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 2pkr_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.485 176.600 -0.191 0.000 0.988 0 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 0 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 1 L N 2.064 123.167 121.223 -0.200 0.000 2.277 1 L HA 0.371 4.711 4.340 0.000 0.000 0.284 1 L C -0.636 176.093 176.870 -0.234 0.000 1.028 1 L CA -0.471 54.185 54.840 -0.305 0.000 0.835 1 L CB 0.628 42.496 42.059 -0.318 0.000 1.215 1 L HN 0.307 nan 8.230 nan 0.000 0.425 2 K N 3.432 123.685 120.400 -0.245 0.000 2.419 2 K HA 0.278 4.598 4.320 0.000 0.000 0.282 2 K C -0.971 175.510 176.600 -0.199 0.000 1.056 2 K CA 0.252 56.430 56.287 -0.180 0.000 1.035 2 K CB 0.491 32.900 32.500 -0.152 0.000 0.921 2 K HN 0.405 nan 8.250 nan 0.000 0.472 3 V N 2.693 122.512 119.914 -0.159 0.000 2.555 3 V HA 0.724 4.844 4.120 0.000 0.000 0.302 3 V C -0.286 175.674 176.094 -0.223 0.000 1.038 3 V CA -1.110 61.086 62.300 -0.174 0.000 0.887 3 V CB 1.729 33.514 31.823 -0.063 0.000 0.991 3 V HN 0.786 nan 8.190 nan 0.000 0.434 4 A N 5.373 127.969 122.820 -0.373 0.000 2.350 4 A HA 0.885 5.205 4.320 0.000 0.000 0.324 4 A C -0.823 176.548 177.584 -0.355 0.000 1.118 4 A CA -0.586 51.168 52.037 -0.471 0.000 0.783 4 A CB 0.952 19.292 19.000 -1.100 0.000 1.236 4 A HN 0.766 nan 8.150 nan 0.000 0.457 5 I N 2.191 122.649 120.570 -0.187 0.000 2.330 5 I HA 0.210 4.380 4.170 0.000 0.000 0.289 5 I C -0.297 175.831 176.117 0.017 0.000 1.001 5 I CA -0.471 60.769 61.300 -0.100 0.000 1.193 5 I CB 1.542 39.567 38.000 0.042 0.000 1.345 5 I HN 0.674 nan 8.210 nan 0.000 0.461 6 N N 4.751 123.468 118.700 0.029 0.000 2.457 6 N HA 0.578 5.318 4.740 0.000 0.000 0.250 6 N C -0.270 175.361 175.510 0.202 0.000 0.982 6 N CA 0.139 53.301 53.050 0.187 0.000 0.941 6 N CB 1.258 39.887 38.487 0.238 0.000 1.120 6 N HN 0.824 nan 8.380 nan 0.000 0.505 7 G N 2.955 111.896 108.800 0.235 0.000 2.860 7 G HA2 -0.207 3.753 3.960 0.000 0.000 0.547 7 G HA3 -0.207 3.753 3.960 0.000 0.000 0.547 7 G C -0.631 174.440 174.900 0.285 0.000 1.103 7 G CA -0.790 44.449 45.100 0.230 0.000 1.126 7 G HN 0.504 nan 8.290 nan 0.000 0.490 8 F N 3.504 123.512 119.950 0.098 0.000 2.833 8 F HA 0.498 5.025 4.527 0.000 0.000 0.327 8 F C 1.231 177.085 175.800 0.088 0.000 1.184 8 F CA -0.191 57.864 58.000 0.092 0.000 1.328 8 F CB -0.208 38.850 39.000 0.096 0.000 1.440 8 F HN 0.595 nan 8.300 nan 0.000 0.569 9 G N 0.824 109.671 108.800 0.078 0.000 2.630 9 G HA2 0.142 4.102 3.960 0.000 0.000 0.223 9 G HA3 0.142 4.102 3.960 0.000 0.000 0.223 9 G C 1.088 175.946 174.900 -0.070 0.000 1.434 9 G CA -0.404 44.696 45.100 -0.000 0.000 1.057 9 G HN 0.104 nan 8.290 nan 0.000 0.570 10 R N -0.726 119.766 120.500 -0.014 0.000 2.113 10 R HA -0.096 4.244 4.340 0.000 0.000 0.244 10 R C 2.362 178.674 176.300 0.019 0.000 1.142 10 R CA 0.991 57.089 56.100 -0.003 0.000 0.953 10 R CB -0.928 29.396 30.300 0.039 0.000 0.860 10 R HN 0.408 nan 8.270 nan 0.000 0.438 11 I N -0.356 120.249 120.570 0.057 0.000 2.333 11 I HA -0.059 4.111 4.170 0.000 0.000 0.246 11 I C 2.391 178.578 176.117 0.116 0.000 1.106 11 I CA 1.314 62.682 61.300 0.114 0.000 1.411 11 I CB -1.759 36.329 38.000 0.147 0.000 1.082 11 I HN 0.200 nan 8.210 nan 0.000 0.420 12 G N 1.219 110.067 108.800 0.080 0.000 2.440 12 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 12 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 12 G C 1.869 176.813 174.900 0.073 0.000 1.154 12 G CA 0.391 45.576 45.100 0.141 0.000 0.767 12 G HN 0.334 nan 8.290 nan 0.000 0.552 13 R N 0.008 120.345 120.500 -0.271 0.000 2.119 13 R HA 0.076 4.416 4.340 0.000 0.000 0.222 13 R C 2.250 178.466 176.300 -0.140 0.000 1.088 13 R CA 0.641 56.468 56.100 -0.454 0.000 0.984 13 R CB -0.378 29.504 30.300 -0.696 0.000 0.884 13 R HN 0.321 nan 8.270 nan 0.000 0.447 14 N N 0.625 119.303 118.700 -0.036 0.000 2.188 14 N HA -0.158 4.582 4.740 0.000 0.000 0.184 14 N C 1.643 177.104 175.510 -0.083 0.000 1.018 14 N CA 1.035 54.096 53.050 0.018 0.000 0.858 14 N CB -0.087 38.461 38.487 0.101 0.000 0.989 14 N HN 0.085 nan 8.380 nan 0.000 0.426 15 F N 2.118 122.001 119.950 -0.111 0.000 2.102 15 F HA -0.114 4.413 4.527 0.000 0.000 0.298 15 F C 2.291 178.044 175.800 -0.079 0.000 1.105 15 F CA 0.982 58.913 58.000 -0.114 0.000 1.239 15 F CB -0.512 38.467 39.000 -0.034 0.000 0.991 15 F HN -0.073 nan 8.300 nan 0.000 0.474 16 L N 0.664 121.925 121.223 0.063 0.000 2.046 16 L HA -0.115 4.225 4.340 0.000 0.000 0.208 16 L C 1.157 177.976 176.870 -0.085 0.000 1.077 16 L CA 1.077 55.937 54.840 0.034 0.000 0.747 16 L CB -0.319 41.919 42.059 0.299 0.000 0.896 16 L HN -0.027 nan 8.230 nan 0.000 0.432 17 R N -0.469 119.936 120.500 -0.157 0.000 3.206 17 R HA -0.027 4.313 4.340 0.000 0.000 0.209 17 R C 0.349 176.618 176.300 -0.052 0.000 1.632 17 R CA 0.638 56.634 56.100 -0.173 0.000 1.234 17 R CB -0.544 29.577 30.300 -0.299 0.000 1.270 17 R HN 0.417 nan 8.270 nan 0.000 0.665 18 H N -0.545 118.482 119.070 -0.071 0.000 4.580 18 H HA -0.193 4.363 4.556 0.000 0.000 0.103 18 H C 1.334 176.707 175.328 0.075 0.000 0.617 18 H CA 1.636 57.725 56.048 0.067 0.000 1.189 18 H CB -1.202 28.724 29.762 0.273 0.000 0.548 18 H HN 0.592 nan 8.280 nan 0.000 0.662 19 G N 1.032 109.866 108.800 0.057 0.000 2.712 19 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 19 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 19 G C 0.581 175.461 174.900 -0.032 0.000 1.142 19 G CA 0.122 45.244 45.100 0.037 0.000 0.789 19 G HN 0.206 nan 8.290 nan 0.000 0.535 20 R N 0.614 121.069 120.500 -0.074 0.000 2.539 20 R HA 0.373 4.713 4.340 0.000 0.000 0.275 20 R C -0.152 176.098 176.300 -0.083 0.000 1.077 20 R CA -0.325 55.729 56.100 -0.077 0.000 1.097 20 R CB 0.659 30.899 30.300 -0.101 0.000 1.018 20 R HN -0.073 nan 8.270 nan 0.000 0.483 21 K N 1.834 122.197 120.400 -0.062 0.000 2.138 21 K HA 0.097 4.417 4.320 0.000 0.000 0.263 21 K C -0.648 175.920 176.600 -0.053 0.000 0.965 21 K CA -0.316 55.936 56.287 -0.058 0.000 0.868 21 K CB 0.845 33.320 32.500 -0.042 0.000 1.083 21 K HN 0.507 nan 8.250 nan 0.000 0.443 22 D N 0.805 121.174 120.400 -0.052 0.000 2.803 22 D HA -0.182 4.458 4.640 0.000 0.000 0.233 22 D C -0.410 175.861 176.300 -0.050 0.000 1.182 22 D CA 0.735 54.708 54.000 -0.046 0.000 0.726 22 D CB -0.698 40.080 40.800 -0.036 0.000 0.987 22 D HN 0.363 nan 8.370 nan 0.000 0.412 23 S N 0.953 116.618 115.700 -0.058 0.000 2.565 23 S HA 0.362 4.833 4.470 0.000 0.000 0.274 23 S C -1.065 173.501 174.600 -0.057 0.000 1.309 23 S CA -1.126 57.036 58.200 -0.063 0.000 1.043 23 S CB 1.498 64.652 63.200 -0.077 0.000 0.939 23 S HN 0.065 nan 8.310 nan 0.000 0.504 24 P HA 0.212 nan 4.420 nan 0.000 0.257 24 P C -0.487 176.770 177.300 -0.072 0.000 1.281 24 P CA 0.151 63.216 63.100 -0.059 0.000 0.826 24 P CB 0.021 31.691 31.700 -0.049 0.000 1.237 25 L N 0.288 121.474 121.223 -0.062 0.000 2.325 25 L HA 0.533 4.873 4.340 0.000 0.000 0.278 25 L C -0.115 176.727 176.870 -0.048 0.000 1.023 25 L CA -0.650 54.157 54.840 -0.054 0.000 0.811 25 L CB 1.431 43.479 42.059 -0.019 0.000 1.249 25 L HN -0.242 nan 8.230 nan 0.000 0.431 26 D N 1.849 122.218 120.400 -0.051 0.000 2.421 26 D HA 0.282 4.922 4.640 0.000 0.000 0.254 26 D C -0.986 175.297 176.300 -0.027 0.000 1.238 26 D CA -0.330 53.647 54.000 -0.039 0.000 0.919 26 D CB 1.767 42.533 40.800 -0.056 0.000 1.152 26 D HN 0.080 nan 8.370 nan 0.000 0.552 27 V N 4.948 124.869 119.914 0.011 0.000 2.387 27 V HA 0.093 4.213 4.120 0.000 0.000 0.260 27 V C 1.621 177.717 176.094 0.002 0.000 1.054 27 V CA -0.144 62.174 62.300 0.029 0.000 0.967 27 V CB 0.795 32.680 31.823 0.104 0.000 1.036 27 V HN 0.599 nan 8.190 nan 0.000 0.481 28 V N 3.445 123.340 119.914 -0.032 0.000 3.565 28 V HA 0.432 4.552 4.120 0.000 0.000 0.260 28 V C 0.447 176.531 176.094 -0.018 0.000 1.231 28 V CA 0.332 62.617 62.300 -0.024 0.000 1.100 28 V CB 0.864 32.667 31.823 -0.033 0.000 0.807 28 V HN 0.502 nan 8.190 nan 0.000 0.454 29 V N 0.244 120.135 119.914 -0.039 0.000 3.048 29 V HA 0.618 4.738 4.120 0.000 0.000 0.303 29 V C -1.824 174.255 176.094 -0.025 0.000 1.214 29 V CA -0.703 61.595 62.300 -0.004 0.000 0.984 29 V CB 2.523 34.395 31.823 0.081 0.000 1.054 29 V HN 0.305 nan 8.190 nan 0.000 0.430 30 I N 4.302 124.864 120.570 -0.014 0.000 2.466 30 I HA 0.443 4.613 4.170 0.000 0.000 0.289 30 I C -0.769 175.377 176.117 0.049 0.000 1.026 30 I CA -0.643 60.621 61.300 -0.060 0.000 1.078 30 I CB 2.074 39.871 38.000 -0.339 0.000 1.249 30 I HN 0.672 nan 8.210 nan 0.000 0.429 31 N N 4.890 123.685 118.700 0.157 0.000 2.500 31 N HA 0.137 4.877 4.740 0.000 0.000 0.236 31 N C -1.226 174.366 175.510 0.137 0.000 1.022 31 N CA -0.101 53.059 53.050 0.184 0.000 0.935 31 N CB 0.572 39.234 38.487 0.291 0.000 1.147 31 N HN 0.426 nan 8.380 nan 0.000 0.512 32 D N 2.170 122.622 120.400 0.086 0.000 2.453 32 D HA 0.131 4.771 4.640 0.000 0.000 0.238 32 D C 0.790 177.151 176.300 0.101 0.000 1.088 32 D CA -0.346 53.723 54.000 0.115 0.000 0.854 32 D CB 1.068 41.919 40.800 0.086 0.000 1.076 32 D HN 0.602 nan 8.370 nan 0.000 0.533 33 T N 0.305 114.925 114.554 0.111 0.000 3.025 33 T HA 0.071 4.421 4.350 0.000 0.000 0.270 33 T C 1.197 175.944 174.700 0.078 0.000 1.126 33 T CA 0.284 62.435 62.100 0.086 0.000 1.105 33 T CB -0.016 68.904 68.868 0.086 0.000 0.884 33 T HN 0.310 nan 8.240 nan 0.000 0.522 37 V N 0.843 120.788 119.914 0.052 0.000 2.307 37 V HA -0.110 4.010 4.120 0.000 0.000 0.245 37 V C 2.866 179.010 176.094 0.083 0.000 1.045 37 V CA 2.093 64.425 62.300 0.053 0.000 1.024 37 V CB -0.437 31.409 31.823 0.039 0.000 0.651 37 V HN 0.628 nan 8.190 nan 0.000 0.449 38 K N 0.004 120.450 120.400 0.077 0.000 2.032 38 K HA -0.239 4.081 4.320 0.000 0.000 0.209 38 K C 2.160 178.843 176.600 0.138 0.000 1.048 38 K CA 1.642 57.984 56.287 0.092 0.000 0.927 38 K CB -0.546 31.988 32.500 0.056 0.000 0.712 38 K HN 0.521 nan 8.250 nan 0.000 0.441 39 Q N -0.019 119.858 119.800 0.128 0.000 2.084 39 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 39 Q C 2.039 178.190 176.000 0.252 0.000 0.978 39 Q CA 1.582 57.488 55.803 0.172 0.000 0.844 39 Q CB -0.075 28.745 28.738 0.138 0.000 0.898 39 Q HN 0.357 nan 8.270 nan 0.000 0.426 40 A N -0.237 122.727 122.820 0.241 0.000 1.877 40 A HA -0.197 4.123 4.320 0.000 0.000 0.216 40 A C 2.142 179.940 177.584 0.357 0.000 1.186 40 A CA 1.814 54.060 52.037 0.349 0.000 0.620 40 A CB -0.878 18.199 19.000 0.128 0.000 0.822 40 A HN 0.388 nan 8.150 nan 0.000 0.443 41 S N -1.467 114.377 115.700 0.240 0.000 2.356 41 S HA -0.245 4.225 4.470 0.000 0.000 0.223 41 S C 2.014 176.761 174.600 0.245 0.000 1.032 41 S CA 1.907 60.237 58.200 0.216 0.000 1.005 41 S CB -0.514 62.784 63.200 0.162 0.000 0.867 41 S HN 0.786 nan 8.310 nan 0.000 0.449 42 H N 0.832 120.010 119.070 0.180 0.000 2.321 42 H HA 0.096 4.652 4.556 0.000 0.000 0.300 42 H C 1.875 177.337 175.328 0.224 0.000 1.087 42 H CA 2.069 58.247 56.048 0.216 0.000 1.319 42 H CB -0.286 29.588 29.762 0.187 0.000 1.379 42 H HN 0.339 nan 8.280 nan 0.000 0.501 43 L N -0.256 121.124 121.223 0.261 0.000 2.376 43 L HA -0.068 4.272 4.340 0.000 0.000 0.219 43 L C 2.125 179.023 176.870 0.046 0.000 1.133 43 L CA 0.335 55.260 54.840 0.142 0.000 0.816 43 L CB -0.180 41.969 42.059 0.151 0.000 0.933 43 L HN 0.322 nan 8.230 nan 0.000 0.449 44 L N 0.239 121.528 121.223 0.110 0.000 2.095 44 L HA -0.120 4.220 4.340 0.000 0.000 0.204 44 L C 2.443 179.338 176.870 0.041 0.000 1.080 44 L CA 1.727 56.611 54.840 0.072 0.000 0.759 44 L CB -0.416 41.819 42.059 0.293 0.000 0.914 44 L HN -0.006 nan 8.230 nan 0.000 0.439 45 K N -0.565 119.840 120.400 0.007 0.000 2.025 45 K HA -0.101 4.219 4.320 0.000 0.000 0.207 45 K C -0.298 176.074 176.600 -0.379 0.000 1.049 45 K CA 1.350 57.526 56.287 -0.185 0.000 0.933 45 K CB -0.350 31.915 32.500 -0.391 0.000 0.714 45 K HN 0.324 nan 8.250 nan 0.000 0.438 46 Y N 0.949 121.179 120.300 -0.117 0.000 2.342 46 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 46 Y C -0.777 175.073 175.900 -0.083 0.000 0.965 46 Y CA -1.276 56.747 58.100 -0.129 0.000 1.159 46 Y CB 1.401 39.705 38.460 -0.260 0.000 1.157 46 Y HN 0.010 nan 8.280 nan 0.000 0.486 47 D N 1.592 122.037 120.400 0.075 0.000 2.542 47 D HA 0.168 4.808 4.640 0.000 0.000 0.252 47 D C 0.188 176.510 176.300 0.036 0.000 1.222 47 D CA -0.112 53.907 54.000 0.032 0.000 0.895 47 D CB 1.796 42.582 40.800 -0.022 0.000 1.207 47 D HN 0.517 nan 8.370 nan 0.000 0.558 48 S N 2.588 118.315 115.700 0.044 0.000 2.440 48 S HA -0.130 4.340 4.470 0.000 0.000 0.240 48 S C 1.782 176.391 174.600 0.015 0.000 1.014 48 S CA 0.941 59.164 58.200 0.037 0.000 0.980 48 S CB 0.209 63.439 63.200 0.049 0.000 0.775 48 S HN 0.618 nan 8.310 nan 0.000 0.499 49 I N -0.474 120.098 120.570 0.003 0.000 3.300 49 I HA 0.118 4.288 4.170 0.000 0.000 0.279 49 I C 1.474 177.559 176.117 -0.053 0.000 1.172 49 I CA 0.521 61.809 61.300 -0.021 0.000 1.431 49 I CB 0.073 38.066 38.000 -0.011 0.000 1.240 49 I HN 0.150 nan 8.210 nan 0.000 0.453 50 L N 0.459 121.648 121.223 -0.057 0.000 2.446 50 L HA 0.329 4.669 4.340 0.000 0.000 0.219 50 L C 1.053 177.871 176.870 -0.086 0.000 1.116 50 L CA 0.291 55.066 54.840 -0.109 0.000 0.844 50 L CB -0.500 41.494 42.059 -0.109 0.000 0.970 50 L HN 0.413 nan 8.230 nan 0.000 0.457 51 G N -0.059 108.719 108.800 -0.037 0.000 2.757 51 G HA2 -0.214 3.746 3.960 0.000 0.000 0.638 51 G HA3 -0.214 3.746 3.960 0.000 0.000 0.638 51 G C -0.268 174.638 174.900 0.010 0.000 1.344 51 G CA -0.632 44.463 45.100 -0.008 0.000 0.855 51 G HN -0.045 nan 8.290 nan 0.000 0.537 52 T N 1.438 116.008 114.554 0.027 0.000 2.834 52 T HA 0.378 4.728 4.350 0.000 0.000 0.298 52 T C 0.372 175.092 174.700 0.033 0.000 0.966 52 T CA 0.080 62.169 62.100 -0.020 0.000 1.141 52 T CB 0.562 69.416 68.868 -0.023 0.000 0.905 52 T HN 0.712 nan 8.240 nan 0.000 0.535 53 F N 3.864 123.707 119.950 -0.179 0.000 2.571 53 F HA 0.069 4.596 4.527 0.000 0.000 0.390 53 F C 0.807 176.533 175.800 -0.125 0.000 1.043 53 F CA -1.747 56.172 58.000 -0.135 0.000 1.164 53 F CB -0.159 38.751 39.000 -0.151 0.000 1.049 53 F HN 0.515 nan 8.300 nan 0.000 0.552 54 D N 4.965 125.388 120.400 0.039 0.000 2.600 54 D HA 0.451 5.091 4.640 0.000 0.000 0.226 54 D C -0.761 175.317 176.300 -0.371 0.000 1.119 54 D CA 0.327 54.251 54.000 -0.127 0.000 1.051 54 D CB -0.479 40.312 40.800 -0.015 0.000 1.106 54 D HN 0.657 nan 8.370 nan 0.000 0.491 55 A N 2.156 124.644 122.820 -0.555 0.000 2.608 55 A HA 0.363 4.683 4.320 0.000 0.000 0.292 55 A C -1.225 176.116 177.584 -0.406 0.000 1.066 55 A CA -0.964 50.719 52.037 -0.590 0.000 0.676 55 A CB 1.087 19.378 19.000 -1.182 0.000 1.277 55 A HN 0.200 nan 8.150 nan 0.000 0.413 56 D N 1.513 121.757 120.400 -0.260 0.000 2.338 56 D HA 0.401 5.041 4.640 0.000 0.000 0.255 56 D C -0.567 175.642 176.300 -0.152 0.000 1.237 56 D CA 0.545 54.448 54.000 -0.162 0.000 0.883 56 D CB 1.225 41.969 40.800 -0.093 0.000 1.087 56 D HN 0.222 nan 8.370 nan 0.000 0.485 57 V N 4.087 123.928 119.914 -0.122 0.000 2.448 57 V HA 0.434 4.554 4.120 0.000 0.000 0.295 57 V C 0.152 176.247 176.094 0.001 0.000 1.025 57 V CA -0.642 61.628 62.300 -0.050 0.000 0.859 57 V CB 1.615 33.428 31.823 -0.016 0.000 0.988 57 V HN 0.476 nan 8.190 nan 0.000 0.431 58 K N 1.469 121.884 120.400 0.025 0.000 2.555 58 K HA 0.679 4.999 4.320 0.000 0.000 0.279 58 K C -0.149 176.481 176.600 0.050 0.000 0.986 58 K CA -0.879 55.434 56.287 0.043 0.000 0.880 58 K CB 1.771 34.288 32.500 0.029 0.000 1.474 58 K HN 0.571 nan 8.250 nan 0.000 0.433 59 T N -1.476 113.112 114.554 0.057 0.000 3.332 59 T HA 0.359 4.709 4.350 0.000 0.000 0.367 59 T C 1.256 175.978 174.700 0.035 0.000 1.244 59 T CA 0.068 62.198 62.100 0.050 0.000 0.977 59 T CB -0.518 68.382 68.868 0.055 0.000 1.784 59 T HN 0.826 nan 8.240 nan 0.000 0.553 60 G N 0.644 109.456 108.800 0.020 0.000 2.540 60 G HA2 -0.229 3.731 3.960 0.000 0.000 1.025 60 G HA3 -0.229 3.731 3.960 0.000 0.000 1.025 60 G C 0.356 175.268 174.900 0.020 0.000 1.306 60 G CA 0.791 45.902 45.100 0.018 0.000 0.900 60 G HN 0.869 nan 8.290 nan 0.000 0.708 61 D N -0.471 119.939 120.400 0.018 0.000 2.350 61 D HA 0.109 4.749 4.640 0.000 0.000 0.213 61 D C 1.657 177.968 176.300 0.018 0.000 1.031 61 D CA 1.175 55.186 54.000 0.018 0.000 0.861 61 D CB 0.280 41.089 40.800 0.015 0.000 0.926 61 D HN 0.415 nan 8.370 nan 0.000 0.520 62 S N -0.722 114.989 115.700 0.017 0.000 3.041 62 S HA 0.632 5.102 4.470 0.000 0.000 0.250 62 S C -0.012 174.597 174.600 0.014 0.000 0.898 62 S CA -0.638 57.572 58.200 0.016 0.000 1.100 62 S CB 0.876 64.086 63.200 0.015 0.000 1.149 62 S HN 0.222 nan 8.310 nan 0.000 0.540 63 A N 1.396 124.224 122.820 0.014 0.000 2.586 63 A HA 0.859 5.179 4.320 0.000 0.000 0.290 63 A C -1.323 176.268 177.584 0.012 0.000 1.086 63 A CA -0.961 51.081 52.037 0.008 0.000 0.665 63 A CB 0.679 19.686 19.000 0.011 0.000 1.279 63 A HN 1.017 nan 8.150 nan 0.000 0.423 64 I N -1.704 118.870 120.570 0.007 0.000 3.042 64 I HA 0.909 5.079 4.170 0.000 0.000 0.310 64 I C -0.366 175.763 176.117 0.020 0.000 1.117 64 I CA -0.687 60.625 61.300 0.020 0.000 1.003 64 I CB 2.443 40.459 38.000 0.028 0.000 1.228 64 I HN 0.865 nan 8.210 nan 0.000 0.443 65 S N 2.532 118.247 115.700 0.025 0.000 2.538 65 S HA 0.778 5.248 4.470 0.000 0.000 0.288 65 S C -0.964 173.642 174.600 0.011 0.000 1.108 65 S CA -0.610 57.601 58.200 0.018 0.000 0.971 65 S CB 1.878 65.085 63.200 0.011 0.000 1.041 65 S HN 0.582 nan 8.310 nan 0.000 0.483 66 V N 2.948 122.868 119.914 0.009 0.000 2.326 66 V HA 0.413 4.533 4.120 0.000 0.000 0.281 66 V C -0.560 175.515 176.094 -0.031 0.000 1.015 66 V CA -0.543 61.734 62.300 -0.038 0.000 0.823 66 V CB 0.505 32.321 31.823 -0.012 0.000 1.009 66 V HN 1.087 nan 8.190 nan 0.000 0.436 67 D N 4.483 124.843 120.400 -0.067 0.000 2.772 67 D HA -0.199 4.441 4.640 0.000 0.000 0.233 67 D C 1.347 177.647 176.300 0.000 0.000 1.143 67 D CA 1.835 55.817 54.000 -0.030 0.000 0.700 67 D CB -1.059 39.754 40.800 0.021 0.000 1.076 67 D HN 1.313 nan 8.370 nan 0.000 0.430 68 G N -0.181 108.616 108.800 -0.004 0.000 2.299 68 G HA2 -0.370 3.590 3.960 0.000 0.000 0.237 68 G HA3 -0.370 3.590 3.960 0.000 0.000 0.237 68 G C 0.392 175.299 174.900 0.012 0.000 1.027 68 G CA 0.550 45.652 45.100 0.004 0.000 0.619 68 G HN 0.598 nan 8.290 nan 0.000 0.513 69 K N 1.248 121.662 120.400 0.024 0.000 2.339 69 K HA 0.514 4.834 4.320 0.000 0.000 0.286 69 K C 0.101 176.716 176.600 0.025 0.000 1.050 69 K CA -0.376 55.929 56.287 0.029 0.000 0.956 69 K CB 0.757 33.286 32.500 0.049 0.000 0.990 69 K HN 0.065 nan 8.250 nan 0.000 0.475 70 V N 6.681 126.606 119.914 0.018 0.000 2.481 70 V HA 0.332 4.452 4.120 0.000 0.000 0.286 70 V C 0.143 176.244 176.094 0.013 0.000 1.042 70 V CA -0.648 61.661 62.300 0.015 0.000 0.928 70 V CB 1.231 33.062 31.823 0.012 0.000 0.986 70 V HN 0.667 nan 8.190 nan 0.000 0.462 71 I N 4.058 124.633 120.570 0.008 0.000 2.410 71 I HA 0.377 4.547 4.170 0.000 0.000 0.286 71 I C -0.085 176.027 176.117 -0.008 0.000 1.009 71 I CA -1.101 60.197 61.300 -0.004 0.000 1.111 71 I CB 1.693 39.682 38.000 -0.018 0.000 1.262 71 I HN 0.470 nan 8.210 nan 0.000 0.443 72 K N 5.971 126.375 120.400 0.007 0.000 2.436 72 K HA 0.190 4.510 4.320 0.000 0.000 0.282 72 K C -0.997 175.614 176.600 0.019 0.000 1.044 72 K CA 0.155 56.455 56.287 0.021 0.000 1.028 72 K CB 0.425 32.952 32.500 0.045 0.000 0.919 72 K HN 0.417 nan 8.250 nan 0.000 0.474 73 V N 6.773 126.692 119.914 0.008 0.000 2.370 73 V HA 0.383 4.503 4.120 0.000 0.000 0.279 73 V C -0.035 176.074 176.094 0.025 0.000 1.029 73 V CA -0.664 61.633 62.300 -0.006 0.000 0.870 73 V CB 0.930 32.735 31.823 -0.030 0.000 0.984 73 V HN 0.673 nan 8.190 nan 0.000 0.451 74 V N 2.059 122.000 119.914 0.046 0.000 3.204 74 V HA 0.921 5.041 4.120 0.000 0.000 0.316 74 V C -0.180 175.932 176.094 0.030 0.000 1.160 74 V CA -0.732 61.586 62.300 0.031 0.000 1.044 74 V CB 2.224 34.057 31.823 0.017 0.000 1.136 74 V HN 0.743 nan 8.190 nan 0.000 0.455 75 S N 1.055 116.760 115.700 0.009 0.000 2.609 75 S HA 0.486 4.956 4.470 0.000 0.000 0.250 75 S C -1.671 172.929 174.600 0.001 0.000 1.112 75 S CA -0.382 57.831 58.200 0.021 0.000 1.102 75 S CB 0.154 63.370 63.200 0.028 0.000 1.124 75 S HN 1.111 nan 8.310 nan 0.000 0.460 76 D N 2.556 122.958 120.400 0.002 0.000 2.966 76 D HA 0.307 4.947 4.640 0.000 0.000 0.222 76 D C 0.595 176.908 176.300 0.022 0.000 1.292 76 D CA -0.449 53.541 54.000 -0.017 0.000 0.907 76 D CB 1.535 42.285 40.800 -0.085 0.000 1.621 76 D HN 0.503 nan 8.370 nan 0.000 0.557 77 R N 1.476 122.004 120.500 0.046 0.000 2.235 77 R HA 0.009 4.349 4.340 0.000 0.000 0.213 77 R C 0.517 176.886 176.300 0.115 0.000 1.059 77 R CA 0.309 56.474 56.100 0.108 0.000 0.997 77 R CB 0.187 30.544 30.300 0.095 0.000 0.884 77 R HN 0.172 nan 8.270 nan 0.000 0.462 78 N N 0.800 119.503 118.700 0.005 0.000 2.485 78 N HA 0.115 4.855 4.740 0.000 0.000 0.243 78 N C -2.191 173.195 175.510 -0.208 0.000 0.987 78 N CA -2.316 50.691 53.050 -0.073 0.000 0.940 78 N CB 1.709 40.158 38.487 -0.062 0.000 1.122 78 N HN -0.203 nan 8.380 nan 0.000 0.509 79 P HA -0.163 nan 4.420 nan 0.000 0.219 79 P C 1.464 178.518 177.300 -0.409 0.000 1.146 79 P CA 0.874 63.675 63.100 -0.498 0.000 0.808 79 P CB 0.243 31.338 31.700 -1.009 0.000 0.779 80 V N -2.610 117.113 119.914 -0.319 0.000 2.594 80 V HA -0.202 3.918 4.120 0.000 0.000 0.253 80 V C 1.428 177.395 176.094 -0.212 0.000 1.069 80 V CA 1.943 64.108 62.300 -0.225 0.000 1.082 80 V CB -1.775 29.954 31.823 -0.158 0.000 0.680 80 V HN 0.112 nan 8.190 nan 0.000 0.469 81 N N 0.301 118.867 118.700 -0.224 0.000 2.398 81 N HA 0.287 5.027 4.740 0.000 0.000 0.188 81 N C 0.224 175.557 175.510 -0.295 0.000 1.122 81 N CA -0.192 52.735 53.050 -0.205 0.000 0.866 81 N CB -0.025 38.372 38.487 -0.149 0.000 0.970 81 N HN 0.450 nan 8.380 nan 0.000 0.462 82 L N 2.125 123.061 121.223 -0.477 0.000 2.426 82 L HA 0.148 4.488 4.340 0.000 0.000 0.271 82 L C -1.437 175.020 176.870 -0.688 0.000 1.169 82 L CA -1.305 53.037 54.840 -0.830 0.000 0.836 82 L CB 0.355 41.470 42.059 -1.573 0.000 1.112 82 L HN -0.073 nan 8.230 nan 0.000 0.465 83 P HA -0.033 nan 4.420 nan 0.000 0.243 83 P C 0.658 178.097 177.300 0.232 0.000 1.668 83 P CA 0.171 63.207 63.100 -0.106 0.000 0.898 83 P CB -0.158 31.522 31.700 -0.034 0.000 1.637 84 W N 0.491 121.805 121.300 0.024 0.000 2.355 84 W HA -0.093 4.567 4.660 0.000 0.000 0.309 84 W C 2.493 179.028 176.519 0.026 0.000 1.206 84 W CA 0.575 57.936 57.345 0.026 0.000 1.284 84 W CB -1.131 28.356 29.460 0.044 0.000 1.145 84 W HN 0.113 nan 8.180 nan 0.000 0.502 85 G N 0.621 109.588 108.800 0.279 0.000 2.421 85 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 85 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 85 G C 1.011 175.988 174.900 0.128 0.000 1.171 85 G CA 1.530 46.730 45.100 0.166 0.000 0.775 85 G HN 0.106 nan 8.290 nan 0.000 0.543 86 D N 0.490 120.958 120.400 0.113 0.000 2.149 86 D HA -0.067 4.573 4.640 0.000 0.000 0.198 86 D C 2.475 178.831 176.300 0.094 0.000 0.990 86 D CA 0.884 54.933 54.000 0.082 0.000 0.839 86 D CB -0.215 40.620 40.800 0.058 0.000 0.948 86 D HN 0.335 nan 8.370 nan 0.000 0.460 87 M N -0.934 118.750 119.600 0.141 0.000 2.541 87 M HA 0.137 4.617 4.480 0.000 0.000 0.252 87 M C 1.000 177.348 176.300 0.081 0.000 1.125 87 M CA 0.561 55.933 55.300 0.120 0.000 1.091 87 M CB 0.599 33.305 32.600 0.178 0.000 1.420 87 M HN 0.072 nan 8.290 nan 0.000 0.486 88 G N 1.888 110.744 108.800 0.092 0.000 2.198 88 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 88 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 88 G C -0.071 174.839 174.900 0.016 0.000 1.042 88 G CA -0.498 44.637 45.100 0.057 0.000 0.791 88 G HN 0.340 nan 8.290 nan 0.000 0.502 89 I N 1.205 121.784 120.570 0.015 0.000 2.662 89 I HA 0.079 4.249 4.170 0.000 0.000 0.285 89 I C 1.114 177.180 176.117 -0.085 0.000 1.161 89 I CA -0.032 61.200 61.300 -0.113 0.000 1.415 89 I CB 0.591 38.413 38.000 -0.296 0.000 1.385 89 I HN 0.130 nan 8.210 nan 0.000 0.552 90 D N 4.944 125.263 120.400 -0.136 0.000 2.162 90 D HA 0.030 4.670 4.640 0.000 0.000 0.205 90 D C 0.456 176.766 176.300 0.016 0.000 0.964 90 D CA 1.098 55.047 54.000 -0.086 0.000 0.847 90 D CB 0.500 41.022 40.800 -0.464 0.000 0.988 90 D HN 0.291 nan 8.370 nan 0.000 0.480 91 L N 0.793 121.940 121.223 -0.127 0.000 2.438 91 L HA 0.351 4.691 4.340 0.000 0.000 0.270 91 L C -1.373 175.343 176.870 -0.258 0.000 0.972 91 L CA -0.678 54.104 54.840 -0.097 0.000 0.831 91 L CB 2.395 44.432 42.059 -0.037 0.000 1.273 91 L HN -0.347 nan 8.230 nan 0.000 0.405 92 V N 6.182 125.926 119.914 -0.284 0.000 2.370 92 V HA 0.412 4.532 4.120 0.000 0.000 0.279 92 V C 0.037 175.939 176.094 -0.319 0.000 1.029 92 V CA -0.559 61.480 62.300 -0.435 0.000 0.870 92 V CB 1.508 32.967 31.823 -0.607 0.000 0.984 92 V HN 0.494 nan 8.190 nan 0.000 0.451 93 I N 4.507 124.872 120.570 -0.341 0.000 2.294 93 I HA 0.252 4.422 4.170 0.000 0.000 0.295 93 I C 0.653 176.651 176.117 -0.197 0.000 1.098 93 I CA -0.171 60.933 61.300 -0.326 0.000 1.277 93 I CB 0.642 38.286 38.000 -0.593 0.000 1.434 93 I HN 0.574 nan 8.210 nan 0.000 0.498 94 E N 5.389 125.532 120.200 -0.094 0.000 1.932 94 E HA 0.299 4.649 4.350 0.000 0.000 0.275 94 E C 0.831 177.479 176.600 0.080 0.000 1.159 94 E CA -0.063 56.364 56.400 0.046 0.000 0.905 94 E CB 1.018 30.806 29.700 0.148 0.000 1.059 94 E HN 0.728 nan 8.360 nan 0.000 0.400 95 G N 2.170 111.025 108.800 0.092 0.000 3.993 95 G HA2 -0.047 3.913 3.960 0.000 0.000 0.294 95 G HA3 -0.047 3.913 3.960 0.000 0.000 0.294 95 G C 1.071 176.040 174.900 0.115 0.000 1.043 95 G CA 0.205 45.361 45.100 0.094 0.000 0.839 95 G HN 0.476 nan 8.290 nan 0.000 0.516 96 T N -3.633 111.011 114.554 0.150 0.000 3.054 96 T HA 0.295 4.645 4.350 0.000 0.000 0.259 96 T C 2.110 176.825 174.700 0.025 0.000 1.092 96 T CA 1.165 63.334 62.100 0.114 0.000 1.121 96 T CB 0.073 69.045 68.868 0.173 0.000 0.912 96 T HN 1.206 nan 8.240 nan 0.000 0.489 97 G N 0.751 109.568 108.800 0.028 0.000 2.184 97 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 97 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 97 G C 0.891 175.729 174.900 -0.104 0.000 0.975 97 G CA 0.773 45.861 45.100 -0.019 0.000 0.642 97 G HN 1.463 nan 8.290 nan 0.000 0.536 98 V N -4.124 115.650 119.914 -0.234 0.000 3.645 98 V HA 0.662 4.782 4.120 0.000 0.000 0.275 98 V C 0.796 176.505 176.094 -0.642 0.000 1.356 98 V CA 0.343 62.343 62.300 -0.500 0.000 1.051 98 V CB -0.164 31.209 31.823 -0.750 0.000 0.828 98 V HN 0.297 nan 8.190 nan 0.000 0.441 99 F N 2.028 122.014 119.950 0.059 0.000 2.438 99 F HA 0.560 5.087 4.527 0.000 0.000 0.315 99 F C 1.030 176.874 175.800 0.073 0.000 1.258 99 F CA -0.643 57.394 58.000 0.062 0.000 1.180 99 F CB 1.235 40.286 39.000 0.085 0.000 1.412 99 F HN 0.038 nan 8.300 nan 0.000 0.544 100 V N -2.926 117.080 119.914 0.152 0.000 3.621 100 V HA 0.202 4.322 4.120 0.000 0.000 0.285 100 V C 0.360 176.511 176.094 0.095 0.000 1.346 100 V CA 0.012 62.380 62.300 0.113 0.000 1.104 100 V CB -0.700 31.159 31.823 0.060 0.000 0.913 100 V HN 0.301 nan 8.190 nan 0.000 0.432 101 D N -0.466 119.996 120.400 0.104 0.000 2.494 101 D HA 0.319 4.959 4.640 0.000 0.000 0.259 101 D C 1.142 177.493 176.300 0.085 0.000 1.109 101 D CA -0.968 53.078 54.000 0.076 0.000 1.040 101 D CB 1.093 41.929 40.800 0.059 0.000 1.175 101 D HN -0.109 nan 8.370 nan 0.000 0.584 102 R N -0.641 119.895 120.500 0.061 0.000 2.081 102 R HA -0.087 4.253 4.340 0.000 0.000 0.235 102 R C 1.102 177.434 176.300 0.052 0.000 1.131 102 R CA 1.407 57.540 56.100 0.055 0.000 0.960 102 R CB -0.184 30.137 30.300 0.036 0.000 0.856 102 R HN 0.521 nan 8.270 nan 0.000 0.436 103 D N -0.553 119.876 120.400 0.048 0.000 2.144 103 D HA -0.091 4.549 4.640 0.000 0.000 0.200 103 D C 1.802 178.129 176.300 0.044 0.000 0.978 103 D CA 1.453 55.476 54.000 0.037 0.000 0.833 103 D CB -0.342 40.479 40.800 0.035 0.000 0.961 103 D HN 0.371 nan 8.370 nan 0.000 0.470 104 G N 0.768 109.631 108.800 0.105 0.000 2.404 104 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 104 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 104 G C 1.710 176.641 174.900 0.052 0.000 1.189 104 G CA 1.035 46.248 45.100 0.189 0.000 0.789 104 G HN 0.365 nan 8.290 nan 0.000 0.533 105 A N 0.835 123.738 122.820 0.138 0.000 1.969 105 A HA 0.199 4.519 4.320 0.000 0.000 0.218 105 A C 2.630 180.267 177.584 0.088 0.000 1.169 105 A CA 1.879 54.016 52.037 0.166 0.000 0.635 105 A CB -0.916 18.203 19.000 0.197 0.000 0.810 105 A HN 0.535 nan 8.150 nan 0.000 0.445 106 G N -0.206 108.619 108.800 0.042 0.000 2.498 106 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 106 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 106 G C 1.512 176.396 174.900 -0.026 0.000 1.119 106 G CA 0.975 46.092 45.100 0.028 0.000 0.766 106 G HN 0.607 nan 8.290 nan 0.000 0.552 107 K N -0.299 120.009 120.400 -0.152 0.000 2.211 107 K HA -0.090 4.230 4.320 0.000 0.000 0.204 107 K C 2.028 178.495 176.600 -0.222 0.000 1.047 107 K CA 0.913 57.047 56.287 -0.256 0.000 0.935 107 K CB -0.150 32.068 32.500 -0.469 0.000 0.728 107 K HN 0.358 nan 8.250 nan 0.000 0.452 108 H N 0.380 119.453 119.070 0.005 0.000 2.462 108 H HA 0.011 4.567 4.556 0.000 0.000 0.292 108 H C 2.033 177.480 175.328 0.198 0.000 1.049 108 H CA 0.879 57.033 56.048 0.176 0.000 1.334 108 H CB 0.098 30.001 29.762 0.235 0.000 1.404 108 H HN 0.148 nan 8.280 nan 0.000 0.544 109 L N 0.234 121.578 121.223 0.203 0.000 2.131 109 L HA -0.120 4.220 4.340 0.000 0.000 0.206 109 L C 2.516 179.446 176.870 0.099 0.000 1.087 109 L CA 0.767 55.695 54.840 0.146 0.000 0.767 109 L CB -0.356 41.759 42.059 0.093 0.000 0.917 109 L HN 0.161 nan 8.230 nan 0.000 0.441 110 Q N 0.186 120.014 119.800 0.047 0.000 2.135 110 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 110 Q C 2.255 178.263 176.000 0.015 0.000 0.981 110 Q CA 1.610 57.419 55.803 0.010 0.000 0.856 110 Q CB -0.214 28.503 28.738 -0.036 0.000 0.902 110 Q HN 0.552 nan 8.270 nan 0.000 0.425 111 A N -0.479 122.357 122.820 0.026 0.000 2.206 111 A HA 0.229 4.549 4.320 0.000 0.000 0.211 111 A C 1.501 179.156 177.584 0.118 0.000 1.158 111 A CA 1.055 53.091 52.037 -0.001 0.000 0.761 111 A CB -0.019 18.894 19.000 -0.145 0.000 0.801 111 A HN 0.491 nan 8.150 nan 0.000 0.473 112 G N -2.518 106.390 108.800 0.180 0.000 2.229 112 G HA2 0.191 4.151 3.960 0.000 0.000 0.189 112 G HA3 0.191 4.151 3.960 0.000 0.000 0.189 112 G C 0.400 175.442 174.900 0.237 0.000 1.000 112 G CA 0.015 45.231 45.100 0.194 0.000 0.663 112 G HN 1.427 nan 8.290 nan 0.000 0.493 113 A N 0.405 123.414 122.820 0.314 0.000 2.425 113 A HA 0.664 4.984 4.320 0.000 0.000 0.249 113 A C 1.244 178.925 177.584 0.161 0.000 1.084 113 A CA 1.025 53.181 52.037 0.198 0.000 0.781 113 A CB 0.365 19.457 19.000 0.152 0.000 1.019 113 A HN 0.353 nan 8.150 nan 0.000 0.490 114 K N 0.328 120.826 120.400 0.164 0.000 2.243 114 K HA 0.045 4.365 4.320 0.000 0.000 0.201 114 K C 0.587 177.280 176.600 0.154 0.000 1.051 114 K CA 1.040 57.446 56.287 0.199 0.000 0.970 114 K CB 0.144 32.870 32.500 0.375 0.000 0.755 114 K HN 0.638 nan 8.250 nan 0.000 0.465 115 K N 0.406 120.906 120.400 0.167 0.000 2.568 115 K HA 0.314 4.634 4.320 0.000 0.000 0.273 115 K C -1.882 174.764 176.600 0.076 0.000 0.951 115 K CA -0.566 55.796 56.287 0.125 0.000 0.854 115 K CB 2.420 35.041 32.500 0.202 0.000 1.424 115 K HN -0.253 nan 8.250 nan 0.000 0.427 116 V N 3.648 123.605 119.914 0.072 0.000 2.588 116 V HA 0.476 4.596 4.120 0.000 0.000 0.304 116 V C -0.777 175.345 176.094 0.048 0.000 1.042 116 V CA -0.917 61.406 62.300 0.039 0.000 0.877 116 V CB 1.673 33.557 31.823 0.101 0.000 0.996 116 V HN 0.681 nan 8.190 nan 0.000 0.425 117 L N 5.956 127.178 121.223 -0.002 0.000 2.324 117 L HA 0.607 4.947 4.340 0.000 0.000 0.274 117 L C -0.653 176.223 176.870 0.010 0.000 1.012 117 L CA -0.386 54.457 54.840 0.005 0.000 0.859 117 L CB 0.801 42.831 42.059 -0.047 0.000 1.224 117 L HN 0.581 nan 8.230 nan 0.000 0.429 118 I N 3.625 124.234 120.570 0.065 0.000 2.452 118 I HA 0.050 4.220 4.170 0.000 0.000 0.287 118 I C 1.238 177.420 176.117 0.108 0.000 1.079 118 I CA -0.063 61.291 61.300 0.089 0.000 1.387 118 I CB 1.414 39.479 38.000 0.109 0.000 1.404 118 I HN 0.597 nan 8.210 nan 0.000 0.522 119 T N 3.272 117.899 114.554 0.122 0.000 3.624 119 T HA 0.608 4.958 4.350 0.000 0.000 0.231 119 T C 0.055 174.899 174.700 0.239 0.000 0.865 119 T CA -0.263 61.981 62.100 0.240 0.000 0.926 119 T CB -0.443 68.565 68.868 0.234 0.000 1.189 119 T HN 0.755 nan 8.240 nan 0.000 0.640 120 A N 0.887 123.815 122.820 0.180 0.000 2.515 120 A HA 0.745 5.065 4.320 0.000 0.000 0.292 120 A C -2.994 174.642 177.584 0.088 0.000 1.065 120 A CA -1.541 50.553 52.037 0.095 0.000 0.641 120 A CB 0.260 19.282 19.000 0.038 0.000 1.306 120 A HN 0.241 nan 8.150 nan 0.000 0.441 121 P HA 0.254 nan 4.420 nan 0.000 0.321 121 P C -0.810 176.513 177.300 0.038 0.000 1.338 121 P CA 0.213 63.336 63.100 0.039 0.000 0.764 121 P CB 0.259 31.969 31.700 0.017 0.000 1.641 122 K N -0.643 119.774 120.400 0.028 0.000 2.468 122 K HA 0.590 4.910 4.320 0.000 0.000 0.252 122 K C 0.272 176.882 176.600 0.017 0.000 0.932 122 K CA -0.165 56.133 56.287 0.018 0.000 0.794 122 K CB 1.466 33.978 32.500 0.020 0.000 1.241 122 K HN 0.832 nan 8.250 nan 0.000 0.428 123 G N 2.187 110.992 108.800 0.008 0.000 2.584 123 G HA2 -0.278 3.682 3.960 0.000 0.000 0.229 123 G HA3 -0.278 3.682 3.960 0.000 0.000 0.229 123 G C -0.729 174.171 174.900 -0.000 0.000 1.320 123 G CA -0.040 45.063 45.100 0.005 0.000 0.891 123 G HN 0.618 nan 8.290 nan 0.000 0.573 124 D N 0.872 121.272 120.400 0.000 0.000 2.600 124 D HA 0.460 5.100 4.640 0.000 0.000 0.226 124 D C 0.429 176.728 176.300 -0.003 0.000 1.119 124 D CA 0.136 54.133 54.000 -0.006 0.000 1.051 124 D CB -0.656 40.141 40.800 -0.005 0.000 1.106 124 D HN 0.529 nan 8.370 nan 0.000 0.491 125 I N 2.937 123.502 120.570 -0.008 0.000 2.418 125 I HA 0.301 4.471 4.170 0.000 0.000 0.287 125 I C -2.059 174.032 176.117 -0.044 0.000 1.008 125 I CA -2.470 58.829 61.300 -0.001 0.000 1.104 125 I CB 2.133 40.146 38.000 0.022 0.000 1.264 125 I HN 0.061 nan 8.210 nan 0.000 0.438 126 P HA 0.059 nan 4.420 nan 0.000 0.263 126 P C -0.824 176.274 177.300 -0.337 0.000 1.195 126 P CA 0.241 63.220 63.100 -0.203 0.000 0.762 126 P CB 0.373 32.050 31.700 -0.038 0.000 0.799 127 T N 3.829 118.094 114.554 -0.481 0.000 2.797 127 T HA 0.505 4.855 4.350 0.000 0.000 0.279 127 T C -0.710 173.667 174.700 -0.539 0.000 0.991 127 T CA -0.151 61.741 62.100 -0.348 0.000 0.979 127 T CB 0.347 69.121 68.868 -0.157 0.000 0.943 127 T HN 0.129 nan 8.240 nan 0.000 0.444 128 Y N 0.670 120.992 120.300 0.037 0.000 2.512 128 Y HA 0.643 5.193 4.550 0.000 0.000 0.348 128 Y C -0.392 175.511 175.900 0.005 0.000 0.990 128 Y CA -1.199 56.916 58.100 0.025 0.000 1.033 128 Y CB 1.822 40.299 38.460 0.028 0.000 1.259 128 Y HN 0.299 nan 8.280 nan 0.000 0.461 129 V N 3.312 123.321 119.914 0.157 0.000 2.482 129 V HA 0.295 4.415 4.120 0.000 0.000 0.295 129 V C -0.609 175.520 176.094 0.058 0.000 1.026 129 V CA -1.063 61.281 62.300 0.073 0.000 0.856 129 V CB 1.680 33.525 31.823 0.037 0.000 1.001 129 V HN 0.595 nan 8.190 nan 0.000 0.424 130 V N 5.085 125.011 119.914 0.020 0.000 2.540 130 V HA 0.405 4.525 4.120 0.000 0.000 0.297 130 V C 1.483 177.583 176.094 0.009 0.000 1.024 130 V CA 1.790 64.091 62.300 0.002 0.000 1.105 130 V CB 0.342 32.146 31.823 -0.031 0.000 0.938 130 V HN 1.304 nan 8.190 nan 0.000 0.482 131 G N 3.493 112.302 108.800 0.016 0.000 2.194 131 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 131 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 131 G C 0.378 175.293 174.900 0.025 0.000 0.987 131 G CA 0.275 45.387 45.100 0.020 0.000 0.635 131 G HN 0.642 nan 8.290 nan 0.000 0.520 132 V N 0.357 120.290 119.914 0.031 0.000 2.948 132 V HA 0.260 4.380 4.120 0.000 0.000 0.234 132 V C 1.410 177.534 176.094 0.050 0.000 1.205 132 V CA 1.954 64.273 62.300 0.031 0.000 1.234 132 V CB 0.353 32.185 31.823 0.016 0.000 1.020 132 V HN 0.779 nan 8.190 nan 0.000 0.491 133 N N -0.160 118.593 118.700 0.087 0.000 2.286 133 N HA -0.009 4.731 4.740 0.000 0.000 0.245 133 N C 1.201 176.836 175.510 0.209 0.000 1.363 133 N CA 0.272 53.400 53.050 0.130 0.000 0.822 133 N CB 0.254 38.818 38.487 0.128 0.000 1.345 133 N HN 0.332 nan 8.380 nan 0.000 0.494 134 E N 1.689 121.969 120.200 0.133 0.000 2.265 134 E HA -0.217 4.133 4.350 0.000 0.000 0.196 134 E C 0.786 177.390 176.600 0.008 0.000 0.996 134 E CA 1.127 57.555 56.400 0.046 0.000 0.832 134 E CB -0.212 29.472 29.700 -0.026 0.000 0.756 134 E HN 0.602 nan 8.360 nan 0.000 0.491 135 E N 0.406 120.635 120.200 0.049 0.000 2.463 135 E HA -0.055 4.295 4.350 0.000 0.000 0.201 135 E C 1.674 178.308 176.600 0.056 0.000 1.045 135 E CA 0.721 57.145 56.400 0.041 0.000 0.872 135 E CB -0.158 29.564 29.700 0.038 0.000 0.797 135 E HN 0.516 nan 8.360 nan 0.000 0.538 136 G N 0.134 109.002 108.800 0.113 0.000 2.939 136 G HA2 -0.137 3.823 3.960 0.000 0.000 0.210 136 G HA3 -0.137 3.823 3.960 0.000 0.000 0.210 136 G C 0.173 175.166 174.900 0.155 0.000 1.160 136 G CA -0.396 44.806 45.100 0.169 0.000 0.770 136 G HN 0.190 nan 8.290 nan 0.000 0.543 137 Y N 3.078 123.234 120.300 -0.241 0.000 2.497 137 Y HA 0.398 4.948 4.550 0.000 0.000 0.334 137 Y C 0.412 176.224 175.900 -0.147 0.000 1.199 137 Y CA -0.174 57.639 58.100 -0.478 0.000 1.425 137 Y CB 0.804 38.771 38.460 -0.822 0.000 1.291 137 Y HN 0.037 nan 8.280 nan 0.000 0.562 138 T N 1.687 115.642 114.554 -0.998 0.000 2.900 138 T HA 0.163 4.513 4.350 0.000 0.000 0.295 138 T C 0.295 174.391 174.700 -1.007 0.000 1.044 138 T CA -0.666 60.986 62.100 -0.747 0.000 0.995 138 T CB 1.135 69.812 68.868 -0.318 0.000 1.072 138 T HN 0.830 nan 8.240 nan 0.000 0.473 139 H N 2.425 121.091 119.070 -0.674 0.000 2.492 139 H HA 0.025 4.581 4.556 0.000 0.000 0.296 139 H C 2.109 177.218 175.328 -0.365 0.000 1.095 139 H CA 2.131 57.898 56.048 -0.470 0.000 1.281 139 H CB -0.406 29.138 29.762 -0.363 0.000 1.374 139 H HN 0.820 nan 8.280 nan 0.000 0.545 140 A N -0.027 122.573 122.820 -0.367 0.000 2.070 140 A HA -0.095 4.225 4.320 0.000 0.000 0.220 140 A C 0.765 178.200 177.584 -0.248 0.000 1.159 140 A CA 0.922 52.784 52.037 -0.292 0.000 0.656 140 A CB -0.121 18.776 19.000 -0.171 0.000 0.800 140 A HN 0.404 nan 8.150 nan 0.000 0.453 141 D N 0.911 121.175 120.400 -0.226 0.000 2.349 141 D HA 0.124 4.764 4.640 0.000 0.000 0.266 141 D C 1.460 177.731 176.300 -0.048 0.000 1.293 141 D CA 1.005 54.966 54.000 -0.065 0.000 0.926 141 D CB 1.026 41.878 40.800 0.087 0.000 1.090 141 D HN 0.479 nan 8.370 nan 0.000 0.502 142 T N -0.039 114.488 114.554 -0.045 0.000 2.985 142 T HA 0.055 4.405 4.350 0.000 0.000 0.266 142 T C 1.077 175.803 174.700 0.044 0.000 1.076 142 T CA 0.414 62.496 62.100 -0.030 0.000 1.135 142 T CB 0.340 69.192 68.868 -0.026 0.000 0.890 142 T HN 0.301 nan 8.240 nan 0.000 0.480 143 I N 2.209 122.821 120.570 0.070 0.000 2.512 143 I HA 0.537 4.707 4.170 0.000 0.000 0.287 143 I C -0.702 175.491 176.117 0.127 0.000 1.069 143 I CA -1.446 59.912 61.300 0.096 0.000 1.056 143 I CB 2.201 40.251 38.000 0.084 0.000 1.229 143 I HN 0.260 nan 8.210 nan 0.000 0.429 144 I N 1.843 122.504 120.570 0.152 0.000 3.002 144 I HA 0.781 4.951 4.170 0.000 0.000 0.310 144 I C -0.669 175.532 176.117 0.140 0.000 1.087 144 I CA -0.587 60.831 61.300 0.196 0.000 1.017 144 I CB 2.343 40.544 38.000 0.335 0.000 1.226 144 I HN 0.492 nan 8.210 nan 0.000 0.443 145 S N 1.813 117.588 115.700 0.125 0.000 2.513 145 S HA 0.404 4.875 4.470 0.000 0.000 0.299 145 S C -0.225 174.445 174.600 0.117 0.000 1.087 145 S CA -0.605 57.654 58.200 0.099 0.000 1.012 145 S CB 1.449 64.683 63.200 0.057 0.000 1.044 145 S HN 0.792 nan 8.310 nan 0.000 0.485 146 N N 2.781 121.559 118.700 0.130 0.000 2.251 146 N HA 0.466 5.206 4.740 0.000 0.000 0.217 146 N C 0.439 176.068 175.510 0.199 0.000 1.124 146 N CA 0.702 53.822 53.050 0.117 0.000 0.843 146 N CB -0.015 38.478 38.487 0.010 0.000 1.024 146 N HN 1.032 nan 8.380 nan 0.000 0.501 147 A N -0.667 122.254 122.820 0.168 0.000 6.359 147 A HA -0.166 4.154 4.320 0.000 0.000 0.256 147 A C 0.372 178.089 177.584 0.222 0.000 2.122 147 A CA 0.614 52.740 52.037 0.148 0.000 0.707 147 A CB -2.029 17.036 19.000 0.107 0.000 1.048 147 A HN 0.801 nan 8.150 nan 0.000 0.373 148 S N -1.448 114.326 115.700 0.124 0.000 2.722 148 S HA 0.507 4.977 4.470 0.000 0.000 0.292 148 S C 1.543 176.178 174.600 0.059 0.000 1.135 148 S CA 0.319 58.524 58.200 0.008 0.000 1.003 148 S CB 0.893 64.085 63.200 -0.013 0.000 1.067 148 S HN 2.447 nan 8.310 nan 0.000 0.546 149 C N 0.148 119.387 119.300 -0.101 0.000 2.413 149 C HA -0.027 4.433 4.460 0.000 0.000 0.276 149 C C 2.527 177.591 174.990 0.125 0.000 1.236 149 C CA 1.408 60.511 59.018 0.141 0.000 1.735 149 C CB -2.294 25.560 27.740 0.190 0.000 2.031 149 C HN 0.896 nan 8.230 nan 0.000 0.474 150 T N 1.298 115.915 114.554 0.106 0.000 2.788 150 T HA -0.117 4.233 4.350 0.000 0.000 0.268 150 T C 1.832 176.422 174.700 -0.184 0.000 1.044 150 T CA 2.343 64.358 62.100 -0.141 0.000 1.139 150 T CB -0.685 68.225 68.868 0.070 0.000 0.867 150 T HN 0.735 nan 8.240 nan 0.000 0.454 151 T N 2.026 116.542 114.554 -0.063 0.000 2.867 151 T HA -0.069 4.281 4.350 0.000 0.000 0.268 151 T C 1.877 176.533 174.700 -0.073 0.000 1.057 151 T CA 1.097 63.157 62.100 -0.066 0.000 1.136 151 T CB -0.383 68.478 68.868 -0.012 0.000 0.874 151 T HN 0.371 nan 8.240 nan 0.000 0.466 152 N N -0.133 118.562 118.700 -0.010 0.000 2.459 152 N HA 0.002 4.742 4.740 0.000 0.000 0.181 152 N C 1.830 177.297 175.510 -0.072 0.000 1.046 152 N CA 0.390 53.444 53.050 0.006 0.000 0.904 152 N CB -0.190 38.374 38.487 0.128 0.000 0.964 152 N HN 0.423 nan 8.380 nan 0.000 0.444 153 C N -0.883 118.287 119.300 -0.216 0.000 2.519 153 C HA 0.264 4.724 4.460 0.000 0.000 0.281 153 C C 2.257 177.132 174.990 -0.193 0.000 1.331 153 C CA -0.125 58.735 59.018 -0.263 0.000 1.725 153 C CB -0.966 26.292 27.740 -0.803 0.000 2.079 153 C HN 0.378 nan 8.230 nan 0.000 0.496 154 L N 2.233 123.258 121.223 -0.329 0.000 2.007 154 L HA 0.204 4.544 4.340 0.000 0.000 0.205 154 L C 2.827 179.292 176.870 -0.675 0.000 1.073 154 L CA 2.514 57.000 54.840 -0.590 0.000 0.744 154 L CB -1.168 40.653 42.059 -0.398 0.000 0.898 154 L HN 0.368 nan 8.230 nan 0.000 0.435 155 A N 0.102 122.713 122.820 -0.348 0.000 1.915 155 A HA -0.244 4.076 4.320 0.000 0.000 0.220 155 A C 0.067 177.533 177.584 -0.198 0.000 1.198 155 A CA 2.604 54.499 52.037 -0.236 0.000 0.647 155 A CB -2.294 16.633 19.000 -0.122 0.000 0.825 155 A HN 0.433 nan 8.150 nan 0.000 0.456 156 P HA -0.188 nan 4.420 nan 0.000 0.214 156 P C 1.464 178.780 177.300 0.027 0.000 1.163 156 P CA 1.754 64.836 63.100 -0.030 0.000 0.889 156 P CB -0.272 31.438 31.700 0.017 0.000 0.790 157 F N -2.383 117.524 119.950 -0.072 0.000 2.615 157 F HA 0.086 4.613 4.527 0.000 0.000 0.297 157 F C 1.606 177.483 175.800 0.128 0.000 1.124 157 F CA 0.362 58.332 58.000 -0.049 0.000 1.451 157 F CB -1.596 37.108 39.000 -0.493 0.000 1.103 157 F HN -0.300 nan 8.300 nan 0.000 0.569 158 V N 1.273 121.000 119.914 -0.312 0.000 2.453 158 V HA -0.228 3.892 4.120 0.000 0.000 0.247 158 V C 2.686 178.784 176.094 0.006 0.000 1.048 158 V CA 2.085 64.289 62.300 -0.160 0.000 1.049 158 V CB -0.636 31.014 31.823 -0.288 0.000 0.672 158 V HN 0.436 nan 8.190 nan 0.000 0.457 159 K N -0.008 120.386 120.400 -0.009 0.000 2.057 159 K HA -0.163 4.157 4.320 0.000 0.000 0.207 159 K C 2.014 178.650 176.600 0.060 0.000 1.049 159 K CA 1.693 57.992 56.287 0.019 0.000 0.931 159 K CB -0.133 32.374 32.500 0.011 0.000 0.714 159 K HN 0.335 nan 8.250 nan 0.000 0.440 160 V N 1.626 121.627 119.914 0.144 0.000 2.307 160 V HA -0.235 3.885 4.120 0.000 0.000 0.245 160 V C 2.314 178.462 176.094 0.090 0.000 1.045 160 V CA 1.534 63.922 62.300 0.147 0.000 1.024 160 V CB -0.367 31.660 31.823 0.341 0.000 0.651 160 V HN 0.315 nan 8.190 nan 0.000 0.449 161 L N 0.073 121.464 121.223 0.281 0.000 2.083 161 L HA -0.215 4.125 4.340 0.000 0.000 0.209 161 L C 2.351 179.333 176.870 0.187 0.000 1.083 161 L CA 1.978 57.032 54.840 0.355 0.000 0.752 161 L CB -0.578 41.747 42.059 0.443 0.000 0.899 161 L HN 0.401 nan 8.230 nan 0.000 0.433 162 D N -0.575 119.882 120.400 0.095 0.000 2.123 162 D HA -0.177 4.463 4.640 0.000 0.000 0.200 162 D C 2.276 178.559 176.300 -0.030 0.000 0.976 162 D CA 1.182 55.208 54.000 0.043 0.000 0.831 162 D CB 0.135 40.950 40.800 0.026 0.000 0.974 162 D HN 0.278 nan 8.370 nan 0.000 0.469 163 Q N -0.435 119.322 119.800 -0.073 0.000 2.050 163 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 163 Q C 2.026 177.885 176.000 -0.235 0.000 0.980 163 Q CA 1.132 56.864 55.803 -0.118 0.000 0.840 163 Q CB 0.009 28.688 28.738 -0.098 0.000 0.898 163 Q HN 0.047 nan 8.270 nan 0.000 0.424 164 K N -0.379 119.742 120.400 -0.466 0.000 2.167 164 K HA -0.033 4.287 4.320 0.000 0.000 0.203 164 K C 0.964 177.009 176.600 -0.924 0.000 1.052 164 K CA 1.074 56.829 56.287 -0.887 0.000 0.956 164 K CB 0.338 31.910 32.500 -1.546 0.000 0.735 164 K HN 0.144 nan 8.250 nan 0.000 0.451 165 F N -1.761 118.167 119.950 -0.037 0.000 2.831 165 F HA 0.381 4.908 4.527 0.000 0.000 0.334 165 F C 0.465 176.256 175.800 -0.016 0.000 1.071 165 F CA -0.280 57.699 58.000 -0.036 0.000 1.172 165 F CB 0.425 39.393 39.000 -0.053 0.000 1.054 165 F HN -0.082 nan 8.300 nan 0.000 0.572 166 G N 2.782 111.655 108.800 0.121 0.000 3.414 166 G HA2 -0.235 3.725 3.960 0.000 0.000 0.504 166 G HA3 -0.235 3.725 3.960 0.000 0.000 0.504 166 G C -0.555 174.403 174.900 0.098 0.000 0.936 166 G CA -0.727 44.422 45.100 0.081 0.000 0.748 166 G HN 0.282 nan 8.290 nan 0.000 0.408 167 I N 3.587 124.204 120.570 0.079 0.000 2.322 167 I HA 0.185 4.355 4.170 0.000 0.000 0.292 167 I C 1.800 177.942 176.117 0.041 0.000 1.060 167 I CA -0.622 60.718 61.300 0.067 0.000 1.309 167 I CB 0.726 38.761 38.000 0.060 0.000 1.415 167 I HN 0.488 nan 8.210 nan 0.000 0.492 168 I N 5.990 126.582 120.570 0.037 0.000 2.277 168 I HA -0.071 4.099 4.170 0.000 0.000 0.243 168 I C 0.960 177.088 176.117 0.018 0.000 1.094 168 I CA 1.051 62.366 61.300 0.024 0.000 1.393 168 I CB -0.093 37.920 38.000 0.022 0.000 1.078 168 I HN 0.621 nan 8.210 nan 0.000 0.417 169 K N 0.377 120.789 120.400 0.019 0.000 2.642 169 K HA 0.612 4.932 4.320 0.000 0.000 0.290 169 K C -1.083 175.527 176.600 0.016 0.000 1.006 169 K CA -0.702 55.593 56.287 0.014 0.000 0.869 169 K CB 1.886 34.392 32.500 0.009 0.000 1.499 169 K HN 0.041 nan 8.250 nan 0.000 0.403 170 G N -0.215 108.592 108.800 0.012 0.000 2.559 170 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 170 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 170 G C -1.796 173.109 174.900 0.008 0.000 1.424 170 G CA -0.262 44.847 45.100 0.015 0.000 0.786 170 G HN 0.644 nan 8.290 nan 0.000 0.485 171 T N -0.349 114.212 114.554 0.012 0.000 2.896 171 T HA 0.696 5.046 4.350 0.000 0.000 0.297 171 T C -0.708 173.999 174.700 0.012 0.000 1.108 171 T CA -0.568 61.537 62.100 0.008 0.000 1.004 171 T CB 1.505 70.377 68.868 0.007 0.000 1.159 171 T HN 1.244 nan 8.240 nan 0.000 0.499 172 M N 2.414 122.019 119.600 0.007 0.000 2.484 172 M HA 0.621 5.101 4.480 0.000 0.000 0.289 172 M C -1.948 174.361 176.300 0.014 0.000 1.206 172 M CA -0.309 54.999 55.300 0.013 0.000 0.892 172 M CB 1.584 34.187 32.600 0.005 0.000 1.712 172 M HN 0.577 nan 8.290 nan 0.000 0.462 173 T N 2.070 116.636 114.554 0.020 0.000 2.881 173 T HA 0.509 4.859 4.350 0.000 0.000 0.290 173 T C -0.925 173.799 174.700 0.040 0.000 1.000 173 T CA -0.354 61.761 62.100 0.024 0.000 0.978 173 T CB 1.596 70.472 68.868 0.012 0.000 0.997 173 T HN 0.750 nan 8.240 nan 0.000 0.443 174 T N 2.262 116.859 114.554 0.071 0.000 2.791 174 T HA 0.432 4.782 4.350 0.000 0.000 0.288 174 T C -0.245 174.525 174.700 0.115 0.000 0.999 174 T CA -0.413 61.761 62.100 0.124 0.000 0.952 174 T CB 0.453 69.464 68.868 0.239 0.000 0.938 174 T HN 0.481 nan 8.240 nan 0.000 0.444 175 T N 6.260 120.849 114.554 0.058 0.000 2.782 175 T HA 0.219 4.569 4.350 0.000 0.000 0.298 175 T C -0.420 174.309 174.700 0.050 0.000 0.944 175 T CA -0.270 61.855 62.100 0.042 0.000 1.001 175 T CB -0.343 68.520 68.868 -0.009 0.000 0.932 175 T HN 0.553 nan 8.240 nan 0.000 0.524 176 H N 2.080 121.144 119.070 -0.010 0.000 2.469 176 H HA 0.408 4.964 4.556 0.000 0.000 0.342 176 H C 0.036 175.333 175.328 -0.053 0.000 1.115 176 H CA -0.483 55.542 56.048 -0.038 0.000 1.204 176 H CB 1.473 31.241 29.762 0.010 0.000 1.492 176 H HN 0.441 nan 8.280 nan 0.000 0.499 177 S N 3.368 119.041 115.700 -0.046 0.000 2.573 177 S HA 0.023 4.493 4.470 0.000 0.000 0.277 177 S C -0.385 174.293 174.600 0.130 0.000 1.346 177 S CA -0.314 57.840 58.200 -0.077 0.000 1.034 177 S CB -0.077 62.971 63.200 -0.254 0.000 0.879 177 S HN 0.473 nan 8.310 nan 0.000 0.528 178 Y N 0.644 121.012 120.300 0.113 0.000 2.426 178 Y HA 0.540 5.090 4.550 0.000 0.000 0.344 178 Y C 0.696 176.647 175.900 0.085 0.000 1.256 178 Y CA -0.986 57.164 58.100 0.083 0.000 1.451 178 Y CB -0.453 38.032 38.460 0.042 0.000 1.342 178 Y HN 0.588 nan 8.280 nan 0.000 0.600 179 T N -2.339 112.405 114.554 0.317 0.000 2.887 179 T HA 0.513 4.863 4.350 0.000 0.000 0.292 179 T C 1.012 175.809 174.700 0.162 0.000 1.087 179 T CA -0.564 61.663 62.100 0.211 0.000 1.009 179 T CB 1.270 70.205 68.868 0.112 0.000 1.203 179 T HN 0.931 nan 8.240 nan 0.000 0.518 180 G N -0.273 108.598 108.800 0.118 0.000 2.527 180 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 180 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 180 G C 0.903 175.843 174.900 0.067 0.000 1.117 180 G CA 0.944 46.093 45.100 0.080 0.000 0.759 180 G HN 0.886 nan 8.290 nan 0.000 0.556 181 D N -0.763 119.682 120.400 0.076 0.000 2.363 181 D HA 0.054 4.694 4.640 0.000 0.000 0.220 181 D C 1.429 177.825 176.300 0.160 0.000 0.994 181 D CA 0.214 54.277 54.000 0.105 0.000 0.890 181 D CB 0.145 41.004 40.800 0.097 0.000 0.906 181 D HN 0.363 nan 8.370 nan 0.000 0.530 182 Q N -0.174 119.677 119.800 0.086 0.000 2.180 182 Q HA 0.419 4.759 4.340 0.000 0.000 0.241 182 Q C -0.246 175.775 176.000 0.034 0.000 0.970 182 Q CA -0.888 54.939 55.803 0.040 0.000 0.919 182 Q CB 1.231 29.969 28.738 -0.000 0.000 1.222 182 Q HN -0.046 nan 8.270 nan 0.000 0.482 183 R N 1.094 121.600 120.500 0.009 0.000 2.474 183 R HA 0.163 4.503 4.340 0.000 0.000 0.295 183 R C 0.714 176.975 176.300 -0.066 0.000 0.980 183 R CA -0.404 55.694 56.100 -0.004 0.000 0.934 183 R CB 0.938 31.253 30.300 0.025 0.000 1.101 183 R HN 0.565 nan 8.270 nan 0.000 0.469 184 L N 2.273 123.453 121.223 -0.073 0.000 2.005 184 L HA 0.065 4.405 4.340 0.000 0.000 0.207 184 L C 0.310 177.134 176.870 -0.076 0.000 1.072 184 L CA 1.972 56.749 54.840 -0.105 0.000 0.744 184 L CB -0.006 42.005 42.059 -0.079 0.000 0.895 184 L HN 0.422 nan 8.230 nan 0.000 0.433 185 L N -0.429 120.767 121.223 -0.045 0.000 2.341 185 L HA 0.331 4.671 4.340 0.000 0.000 0.267 185 L C -0.684 176.174 176.870 -0.021 0.000 1.009 185 L CA -1.338 53.483 54.840 -0.032 0.000 0.819 185 L CB 1.437 43.482 42.059 -0.024 0.000 1.323 185 L HN -0.123 nan 8.230 nan 0.000 0.425 186 D N 2.181 122.571 120.400 -0.017 0.000 2.662 186 D HA 0.291 4.931 4.640 0.000 0.000 0.233 186 D C -0.151 176.149 176.300 -0.000 0.000 1.129 186 D CA 0.830 54.825 54.000 -0.009 0.000 0.851 186 D CB 0.590 41.386 40.800 -0.007 0.000 1.152 186 D HN 0.649 nan 8.370 nan 0.000 0.507 187 A N 1.772 124.599 122.820 0.012 0.000 2.599 187 A HA 0.611 4.931 4.320 0.000 0.000 0.290 187 A C 0.162 177.772 177.584 0.044 0.000 1.101 187 A CA -0.474 51.575 52.037 0.020 0.000 0.674 187 A CB 1.076 20.086 19.000 0.017 0.000 1.277 187 A HN 0.452 nan 8.150 nan 0.000 0.419 191 R N 1.394 121.966 120.500 0.120 0.000 2.120 191 R HA -0.049 4.291 4.340 0.000 0.000 0.234 191 R C 0.103 176.519 176.300 0.194 0.000 1.123 191 R CA 1.256 57.429 56.100 0.122 0.000 0.975 191 R CB 0.105 30.429 30.300 0.039 0.000 0.866 191 R HN 0.218 nan 8.270 nan 0.000 0.446 192 D N 1.236 121.871 120.400 0.391 0.000 2.380 192 D HA 0.075 4.715 4.640 0.000 0.000 0.230 192 D C 0.999 177.290 176.300 -0.016 0.000 1.154 192 D CA -0.239 53.814 54.000 0.087 0.000 0.859 192 D CB 1.127 41.879 40.800 -0.080 0.000 1.045 192 D HN 0.170 nan 8.370 nan 0.000 0.495 193 L N 3.524 124.745 121.223 -0.003 0.000 2.353 193 L HA -0.107 4.233 4.340 0.000 0.000 0.220 193 L C 2.355 179.192 176.870 -0.054 0.000 1.133 193 L CA 0.695 55.527 54.840 -0.014 0.000 0.798 193 L CB -0.064 41.994 42.059 -0.002 0.000 0.922 193 L HN 0.308 nan 8.230 nan 0.000 0.445 194 R N -0.292 120.156 120.500 -0.087 0.000 2.090 194 R HA 0.026 4.366 4.340 0.000 0.000 0.219 194 R C 2.141 178.352 176.300 -0.149 0.000 1.100 194 R CA 0.372 56.418 56.100 -0.091 0.000 0.991 194 R CB -0.100 30.156 30.300 -0.073 0.000 0.893 194 R HN 0.287 nan 8.270 nan 0.000 0.443 195 R N 0.699 121.028 120.500 -0.284 0.000 2.285 195 R HA 0.049 4.389 4.340 0.000 0.000 0.213 195 R C 1.854 177.937 176.300 -0.361 0.000 1.068 195 R CA 0.738 56.584 56.100 -0.424 0.000 1.004 195 R CB -0.017 29.784 30.300 -0.831 0.000 0.873 195 R HN 0.157 nan 8.270 nan 0.000 0.467 196 A N 1.071 123.758 122.820 -0.221 0.000 2.119 196 A HA -0.012 4.308 4.320 0.000 0.000 0.216 196 A C 0.636 178.201 177.584 -0.032 0.000 1.152 196 A CA 0.487 52.504 52.037 -0.033 0.000 0.708 196 A CB 0.087 19.104 19.000 0.029 0.000 0.805 196 A HN 0.012 nan 8.150 nan 0.000 0.460 197 R N 0.025 120.491 120.500 -0.057 0.000 2.441 197 R HA 0.470 4.810 4.340 0.000 0.000 0.284 197 R C 0.287 176.562 176.300 -0.042 0.000 1.070 197 R CA 0.135 56.212 56.100 -0.038 0.000 1.047 197 R CB -0.086 30.194 30.300 -0.034 0.000 1.016 197 R HN 0.230 nan 8.270 nan 0.000 0.477 198 A N 2.072 124.870 122.820 -0.037 0.000 2.573 198 A HA 0.030 4.350 4.320 0.000 0.000 0.266 198 A C 1.419 178.968 177.584 -0.058 0.000 1.007 198 A CA 0.922 52.929 52.037 -0.050 0.000 0.878 198 A CB -0.253 18.726 19.000 -0.037 0.000 0.886 198 A HN 0.867 nan 8.150 nan 0.000 0.507 199 A N 2.256 125.014 122.820 -0.102 0.000 1.968 199 A HA -0.058 4.262 4.320 0.000 0.000 0.217 199 A C 1.855 179.396 177.584 -0.073 0.000 1.169 199 A CA 1.771 53.743 52.037 -0.107 0.000 0.638 199 A CB -0.536 18.338 19.000 -0.209 0.000 0.812 199 A HN 0.968 nan 8.150 nan 0.000 0.446 200 C N -0.639 118.583 119.300 -0.130 0.000 2.626 200 C HA 0.338 4.798 4.460 0.000 0.000 0.266 200 C C 1.780 176.786 174.990 0.027 0.000 1.317 200 C CA 0.054 59.064 59.018 -0.013 0.000 1.716 200 C CB -1.453 26.255 27.740 -0.053 0.000 1.819 200 C HN 0.571 nan 8.230 nan 0.000 0.578 201 L N -0.043 121.183 121.223 0.005 0.000 2.731 201 L HA 0.253 4.593 4.340 0.000 0.000 0.240 201 L C -0.121 176.760 176.870 0.018 0.000 1.120 201 L CA 0.439 55.285 54.840 0.011 0.000 0.913 201 L CB -0.274 41.783 42.059 -0.003 0.000 1.213 201 L HN 0.314 nan 8.230 nan 0.000 0.515 202 N N -0.644 118.071 118.700 0.024 0.000 2.455 202 N HA 0.527 5.267 4.740 0.000 0.000 0.278 202 N C -1.130 174.402 175.510 0.036 0.000 1.291 202 N CA -0.605 52.458 53.050 0.023 0.000 0.780 202 N CB 2.503 40.994 38.487 0.007 0.000 1.520 202 N HN -0.101 nan 8.380 nan 0.000 0.486 203 I N 1.483 122.070 120.570 0.028 0.000 2.312 203 I HA 0.313 4.483 4.170 0.000 0.000 0.290 203 I C -0.856 175.272 176.117 0.018 0.000 1.008 203 I CA -0.705 60.614 61.300 0.031 0.000 1.226 203 I CB 1.091 39.106 38.000 0.026 0.000 1.371 203 I HN 0.129 nan 8.210 nan 0.000 0.468 204 V N 8.973 128.899 119.914 0.019 0.000 2.313 204 V HA 0.308 4.428 4.120 0.000 0.000 0.278 204 V C -2.260 173.829 176.094 -0.009 0.000 1.017 204 V CA -1.809 60.490 62.300 -0.003 0.000 0.823 204 V CB 1.173 32.987 31.823 -0.015 0.000 1.010 204 V HN 0.549 nan 8.190 nan 0.000 0.443 205 P HA 0.420 nan 4.420 nan 0.000 0.271 205 P C -0.079 177.203 177.300 -0.029 0.000 1.218 205 P CA 0.386 63.478 63.100 -0.013 0.000 0.780 205 P CB 0.980 32.674 31.700 -0.010 0.000 0.901 206 T N -0.065 114.471 114.554 -0.030 0.000 2.658 206 T HA 0.399 4.749 4.350 0.000 0.000 0.305 206 T C -0.715 173.966 174.700 -0.032 0.000 1.551 206 T CA -0.343 61.732 62.100 -0.043 0.000 0.985 206 T CB -0.049 68.778 68.868 -0.068 0.000 1.731 206 T HN 0.425 nan 8.240 nan 0.000 0.486 207 S N 0.908 116.589 115.700 -0.032 0.000 2.516 207 S HA 0.327 4.797 4.470 0.000 0.000 0.285 207 S C 0.184 174.767 174.600 -0.029 0.000 1.312 207 S CA 0.712 58.896 58.200 -0.026 0.000 1.026 207 S CB -0.127 63.059 63.200 -0.022 0.000 0.801 207 S HN 1.084 nan 8.310 nan 0.000 0.504 208 T N 0.105 114.646 114.554 -0.021 0.000 2.830 208 T HA 0.590 4.940 4.350 0.000 0.000 0.322 208 T C 0.405 175.095 174.700 -0.015 0.000 1.501 208 T CA -0.125 61.964 62.100 -0.018 0.000 1.036 208 T CB 1.038 69.901 68.868 -0.007 0.000 1.379 208 T HN 1.167 nan 8.240 nan 0.000 0.493 209 G N 0.460 109.251 108.800 -0.014 0.000 3.502 209 G HA2 0.511 4.471 3.960 0.000 0.000 0.267 209 G HA3 0.511 4.471 3.960 0.000 0.000 0.267 209 G C 0.958 175.848 174.900 -0.017 0.000 1.090 209 G CA 0.574 45.666 45.100 -0.013 0.000 0.795 209 G HN 0.874 nan 8.290 nan 0.000 0.535 210 A N 0.316 123.123 122.820 -0.021 0.000 1.963 210 A HA 0.697 5.017 4.320 0.000 0.000 0.207 210 A C 2.225 179.782 177.584 -0.045 0.000 1.243 210 A CA 1.426 53.438 52.037 -0.043 0.000 0.728 210 A CB -0.636 18.331 19.000 -0.055 0.000 0.895 210 A HN 1.214 nan 8.150 nan 0.000 0.467 211 A N 0.858 123.661 122.820 -0.028 0.000 4.326 211 A HA -0.369 3.951 4.320 0.000 0.000 1.000 211 A C 1.646 179.212 177.584 -0.031 0.000 1.344 211 A CA 2.251 54.273 52.037 -0.024 0.000 3.371 211 A CB -0.887 18.103 19.000 -0.017 0.000 1.699 211 A HN 0.546 nan 8.150 nan 0.000 1.029 212 K N -1.487 118.897 120.400 -0.026 0.000 2.564 212 K HA -0.359 3.961 4.320 0.000 0.000 0.203 212 K C 1.925 178.507 176.600 -0.030 0.000 0.991 212 K CA 2.635 58.907 56.287 -0.025 0.000 0.888 212 K CB -2.032 30.456 32.500 -0.020 0.000 1.060 212 K HN 1.198 nan 8.250 nan 0.000 0.514 213 A N 0.944 123.745 122.820 -0.032 0.000 1.968 213 A HA -0.016 4.304 4.320 0.000 0.000 0.217 213 A C 2.569 180.126 177.584 -0.044 0.000 1.169 213 A CA 1.296 53.312 52.037 -0.035 0.000 0.638 213 A CB -0.398 18.587 19.000 -0.026 0.000 0.812 213 A HN 0.078 nan 8.150 nan 0.000 0.446 214 V N 0.144 120.026 119.914 -0.054 0.000 2.324 214 V HA -0.329 3.791 4.120 0.000 0.000 0.250 214 V C 3.019 179.082 176.094 -0.052 0.000 1.060 214 V CA 2.064 64.323 62.300 -0.068 0.000 1.042 214 V CB -1.210 30.558 31.823 -0.092 0.000 0.650 214 V HN 0.607 nan 8.190 nan 0.000 0.450 215 A N -0.790 122.004 122.820 -0.044 0.000 2.070 215 A HA -0.125 4.195 4.320 0.000 0.000 0.220 215 A C 2.206 179.769 177.584 -0.035 0.000 1.159 215 A CA 1.509 53.526 52.037 -0.035 0.000 0.656 215 A CB -0.462 18.521 19.000 -0.028 0.000 0.800 215 A HN 0.534 nan 8.150 nan 0.000 0.453 216 L N -0.339 120.859 121.223 -0.042 0.000 2.056 216 L HA -0.129 4.211 4.340 0.000 0.000 0.207 216 L C 2.458 179.294 176.870 -0.055 0.000 1.078 216 L CA 1.581 56.390 54.840 -0.052 0.000 0.749 216 L CB -0.291 41.731 42.059 -0.061 0.000 0.901 216 L HN 0.458 nan 8.230 nan 0.000 0.433 217 V N -3.868 116.018 119.914 -0.047 0.000 3.506 217 V HA 0.112 4.232 4.120 0.000 0.000 0.263 217 V C 0.918 177.002 176.094 -0.017 0.000 1.203 217 V CA 0.266 62.548 62.300 -0.030 0.000 1.133 217 V CB 0.039 31.851 31.823 -0.019 0.000 0.802 217 V HN 0.219 nan 8.190 nan 0.000 0.459 218 L N 0.812 122.020 121.223 -0.025 0.000 2.502 218 L HA 0.418 4.758 4.340 0.000 0.000 0.249 218 L C -1.897 174.961 176.870 -0.020 0.000 1.446 218 L CA -1.345 53.483 54.840 -0.020 0.000 0.887 218 L CB 1.801 43.843 42.059 -0.029 0.000 1.126 218 L HN 0.036 nan 8.230 nan 0.000 0.509 219 P HA -0.219 nan 4.420 nan 0.000 0.218 219 P C 1.209 178.503 177.300 -0.012 0.000 1.150 219 P CA 1.316 64.407 63.100 -0.014 0.000 0.841 219 P CB 0.216 31.910 31.700 -0.010 0.000 0.784 220 N N -1.223 117.472 118.700 -0.009 0.000 2.453 220 N HA -0.085 4.655 4.740 0.000 0.000 0.183 220 N C 1.086 176.592 175.510 -0.007 0.000 1.041 220 N CA 0.683 53.729 53.050 -0.006 0.000 0.900 220 N CB -0.495 37.989 38.487 -0.004 0.000 0.961 220 N HN -0.026 nan 8.380 nan 0.000 0.443 221 L N 0.373 121.589 121.223 -0.012 0.000 2.628 221 L HA 0.185 4.525 4.340 0.000 0.000 0.229 221 L C 0.473 177.334 176.870 -0.015 0.000 1.137 221 L CA 0.188 55.020 54.840 -0.014 0.000 0.909 221 L CB -1.084 40.961 42.059 -0.023 0.000 1.137 221 L HN 0.176 nan 8.230 nan 0.000 0.470 222 K N 0.572 120.964 120.400 -0.014 0.000 2.472 222 K HA 0.147 4.467 4.320 0.000 0.000 0.280 222 K C 1.248 177.841 176.600 -0.010 0.000 1.028 222 K CA 0.953 57.232 56.287 -0.014 0.000 1.045 222 K CB 0.229 32.722 32.500 -0.013 0.000 0.902 222 K HN 0.341 nan 8.250 nan 0.000 0.478 223 G N 3.697 112.491 108.800 -0.011 0.000 2.168 223 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 223 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 223 G C 0.614 175.510 174.900 -0.007 0.000 0.977 223 G CA 0.805 45.900 45.100 -0.009 0.000 0.659 223 G HN 0.750 nan 8.290 nan 0.000 0.533 224 K N -0.870 119.525 120.400 -0.007 0.000 2.361 224 K HA 0.435 4.756 4.320 0.000 0.000 0.194 224 K C 0.894 177.490 176.600 -0.005 0.000 1.032 224 K CA 0.319 56.604 56.287 -0.004 0.000 1.048 224 K CB 0.390 32.889 32.500 -0.001 0.000 0.842 224 K HN 0.417 nan 8.250 nan 0.000 0.526 225 L N 0.093 121.309 121.223 -0.012 0.000 2.309 225 L HA 0.450 4.790 4.340 0.000 0.000 0.261 225 L C -0.587 176.274 176.870 -0.014 0.000 1.021 225 L CA -1.155 53.676 54.840 -0.014 0.000 0.823 225 L CB 1.755 43.798 42.059 -0.025 0.000 1.366 225 L HN -0.076 nan 8.230 nan 0.000 0.423 226 N N -0.658 118.035 118.700 -0.012 0.000 3.046 226 N HA 0.792 5.532 4.740 0.000 0.000 0.243 226 N C -1.239 174.266 175.510 -0.008 0.000 1.452 226 N CA 0.256 53.300 53.050 -0.010 0.000 0.882 226 N CB 2.577 41.060 38.487 -0.007 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 G N -0.440 108.356 108.800 -0.006 0.000 2.320 227 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 227 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 227 G C -1.819 173.081 174.900 -0.000 0.000 1.306 227 G CA -0.049 45.050 45.100 -0.002 0.000 0.836 227 G HN 0.831 nan 8.290 nan 0.000 0.517 228 I N -2.994 117.579 120.570 0.005 0.000 3.279 228 I HA 0.995 5.165 4.170 0.000 0.000 0.315 228 I C -0.170 175.957 176.117 0.017 0.000 1.225 228 I CA -1.611 59.692 61.300 0.005 0.000 0.947 228 I CB 1.572 39.573 38.000 0.002 0.000 1.293 228 I HN 1.467 nan 8.210 nan 0.000 0.468 229 A N 2.262 125.089 122.820 0.012 0.000 2.374 229 A HA 0.925 5.245 4.320 0.000 0.000 0.317 229 A C -1.256 176.342 177.584 0.023 0.000 1.094 229 A CA -0.621 51.433 52.037 0.029 0.000 0.765 229 A CB 1.299 20.303 19.000 0.007 0.000 1.268 229 A HN 0.755 nan 8.150 nan 0.000 0.438 230 L N 3.086 124.336 121.223 0.045 0.000 2.345 230 L HA 0.417 4.757 4.340 0.000 0.000 0.274 230 L C -0.231 176.677 176.870 0.064 0.000 0.999 230 L CA -0.843 54.020 54.840 0.038 0.000 0.849 230 L CB 1.261 43.339 42.059 0.032 0.000 1.220 230 L HN 0.638 nan 8.230 nan 0.000 0.422 231 R N 2.656 123.188 120.500 0.053 0.000 2.340 231 R HA 0.530 4.870 4.340 0.000 0.000 0.300 231 R C -0.299 176.057 176.300 0.094 0.000 1.069 231 R CA -0.279 55.874 56.100 0.088 0.000 0.984 231 R CB 1.556 31.895 30.300 0.065 0.000 1.003 231 R HN 0.460 nan 8.270 nan 0.000 0.459 232 V N 0.296 120.278 119.914 0.114 0.000 3.126 232 V HA 0.556 4.676 4.120 0.000 0.000 0.314 232 V C -2.397 173.792 176.094 0.158 0.000 1.138 232 V CA -2.615 59.749 62.300 0.106 0.000 1.034 232 V CB 2.376 34.239 31.823 0.067 0.000 1.075 232 V HN 0.444 nan 8.190 nan 0.000 0.442 233 P HA 0.184 nan 4.420 nan 0.000 0.238 233 P C -0.184 177.190 177.300 0.123 0.000 1.714 233 P CA 0.526 63.776 63.100 0.251 0.000 0.908 233 P CB -0.842 30.965 31.700 0.178 0.000 1.893 234 T N -3.667 110.813 114.554 -0.123 0.000 2.876 234 T HA 0.417 4.767 4.350 0.000 0.000 0.289 234 T C -2.182 172.058 174.700 -0.767 0.000 1.014 234 T CA -2.501 59.441 62.100 -0.263 0.000 0.986 234 T CB 2.448 71.229 68.868 -0.145 0.000 1.021 234 T HN -0.171 nan 8.240 nan 0.000 0.458 235 P HA 0.076 nan 4.420 nan 0.000 0.225 235 P C 0.003 177.075 177.300 -0.380 0.000 1.156 235 P CA 0.627 63.314 63.100 -0.689 0.000 0.787 235 P CB 0.096 31.680 31.700 -0.192 0.000 0.802 236 N N -1.515 117.026 118.700 -0.265 0.000 2.815 236 N HA 0.336 5.076 4.740 0.000 0.000 0.253 236 N C -2.012 173.403 175.510 -0.158 0.000 1.202 236 N CA -0.356 52.591 53.050 -0.172 0.000 0.925 236 N CB 1.167 39.601 38.487 -0.088 0.000 1.622 236 N HN -0.263 nan 8.380 nan 0.000 0.497 237 V N 0.587 120.385 119.914 -0.193 0.000 3.141 237 V HA 0.010 4.130 4.120 0.000 0.000 0.454 237 V C -0.757 175.157 176.094 -0.299 0.000 0.682 237 V CA -0.157 62.034 62.300 -0.182 0.000 1.992 237 V CB -0.991 30.809 31.823 -0.038 0.000 2.465 237 V HN 0.856 nan 8.190 nan 0.000 0.493 238 S N 2.000 117.366 115.700 -0.557 0.000 2.732 238 S HA 0.951 5.421 4.470 0.000 0.000 0.293 238 S C -0.731 173.612 174.600 -0.428 0.000 1.159 238 S CA -0.326 57.481 58.200 -0.654 0.000 0.847 238 S CB 2.541 64.984 63.200 -1.261 0.000 1.169 238 S HN 1.778 nan 8.310 nan 0.000 0.501 239 V N 1.713 121.510 119.914 -0.195 0.000 2.891 239 V HA 0.669 4.790 4.120 0.000 0.000 0.304 239 V C -1.414 174.699 176.094 0.031 0.000 1.171 239 V CA -0.653 61.560 62.300 -0.146 0.000 0.943 239 V CB 1.759 33.126 31.823 -0.760 0.000 1.037 239 V HN 0.887 nan 8.190 nan 0.000 0.427 240 V N 2.519 122.478 119.914 0.075 0.000 2.532 240 V HA 0.789 4.909 4.120 0.000 0.000 0.295 240 V C -0.570 175.498 176.094 -0.044 0.000 1.041 240 V CA -0.334 61.996 62.300 0.050 0.000 0.926 240 V CB 1.702 33.568 31.823 0.070 0.000 0.992 240 V HN 0.916 nan 8.190 nan 0.000 0.457 241 D N 3.676 124.066 120.400 -0.018 0.000 2.440 241 D HA 0.529 5.170 4.640 0.000 0.000 0.239 241 D C -1.091 175.228 176.300 0.031 0.000 1.084 241 D CA -0.262 53.720 54.000 -0.029 0.000 0.843 241 D CB 1.626 42.400 40.800 -0.043 0.000 1.097 241 D HN 0.755 nan 8.370 nan 0.000 0.531 242 L N 4.444 125.713 121.223 0.076 0.000 2.341 242 L HA 0.662 5.002 4.340 0.000 0.000 0.278 242 L C -1.622 175.301 176.870 0.088 0.000 1.005 242 L CA -0.624 54.284 54.840 0.114 0.000 0.818 242 L CB 1.880 44.090 42.059 0.252 0.000 1.259 242 L HN 0.200 nan 8.230 nan 0.000 0.418 243 V N 5.750 125.699 119.914 0.059 0.000 2.487 243 V HA 0.737 4.857 4.120 0.000 0.000 0.298 243 V C -0.649 175.471 176.094 0.043 0.000 1.028 243 V CA -0.442 61.884 62.300 0.042 0.000 0.860 243 V CB 1.870 33.706 31.823 0.021 0.000 0.991 243 V HN 0.702 nan 8.190 nan 0.000 0.427 244 V N 2.217 122.157 119.914 0.044 0.000 2.925 244 V HA 0.674 4.794 4.120 0.000 0.000 0.311 244 V C -0.732 175.376 176.094 0.023 0.000 1.104 244 V CA -0.821 61.503 62.300 0.040 0.000 0.954 244 V CB 1.810 33.673 31.823 0.066 0.000 1.022 244 V HN 0.899 nan 8.190 nan 0.000 0.427 245 Q N 2.390 122.202 119.800 0.020 0.000 2.257 245 Q HA 0.720 5.060 4.340 0.000 0.000 0.255 245 Q C -0.638 175.377 176.000 0.024 0.000 0.920 245 Q CA -0.616 55.194 55.803 0.012 0.000 0.927 245 Q CB 1.940 30.685 28.738 0.012 0.000 1.229 245 Q HN 1.200 nan 8.270 nan 0.000 0.433 246 V N 0.939 120.864 119.914 0.018 0.000 2.994 246 V HA 0.492 4.612 4.120 0.000 0.000 0.318 246 V C 0.727 176.848 176.094 0.045 0.000 1.085 246 V CA 0.047 62.375 62.300 0.048 0.000 0.998 246 V CB 1.493 33.347 31.823 0.051 0.000 1.063 246 V HN 0.943 nan 8.190 nan 0.000 0.447 247 S N 0.727 116.467 115.700 0.067 0.000 2.446 247 S HA 0.090 4.560 4.470 0.000 0.000 0.225 247 S C 0.653 175.288 174.600 0.059 0.000 1.016 247 S CA 0.176 58.407 58.200 0.052 0.000 0.943 247 S CB -0.511 62.717 63.200 0.047 0.000 0.786 247 S HN 0.892 nan 8.310 nan 0.000 0.508 248 K N 2.278 122.734 120.400 0.092 0.000 2.281 248 K HA 0.409 4.729 4.320 0.000 0.000 0.272 248 K C -0.913 175.723 176.600 0.060 0.000 1.048 248 K CA -0.621 55.724 56.287 0.097 0.000 0.898 248 K CB 1.083 33.678 32.500 0.159 0.000 1.128 248 K HN 0.031 nan 8.250 nan 0.000 0.460 249 K N 1.553 121.977 120.400 0.040 0.000 2.561 249 K HA -0.039 4.281 4.320 0.000 0.000 0.280 249 K C 0.271 176.875 176.600 0.007 0.000 0.975 249 K CA 0.766 57.065 56.287 0.021 0.000 1.024 249 K CB 0.489 33.015 32.500 0.043 0.000 0.883 249 K HN 0.702 nan 8.250 nan 0.000 0.496 250 T N 1.188 115.713 114.554 -0.048 0.000 2.637 250 T HA 0.676 5.026 4.350 0.000 0.000 0.303 250 T C -1.959 172.728 174.700 -0.023 0.000 1.288 250 T CA -0.859 61.160 62.100 -0.134 0.000 1.040 250 T CB 0.566 69.140 68.868 -0.491 0.000 1.644 250 T HN 0.440 nan 8.240 nan 0.000 0.480 251 F N -0.900 118.960 119.950 -0.151 0.000 2.645 251 F HA 0.864 5.391 4.527 0.000 0.000 0.310 251 F C 1.017 176.740 175.800 -0.129 0.000 1.102 251 F CA -0.725 57.208 58.000 -0.111 0.000 0.952 251 F CB 0.383 39.345 39.000 -0.063 0.000 1.326 251 F HN 0.647 nan 8.300 nan 0.000 0.456 252 A N 0.606 123.434 122.820 0.012 0.000 1.884 252 A HA -0.211 4.109 4.320 0.000 0.000 0.219 252 A C 1.791 179.332 177.584 -0.071 0.000 1.197 252 A CA 2.544 54.553 52.037 -0.047 0.000 0.637 252 A CB -1.079 17.939 19.000 0.029 0.000 0.827 252 A HN 0.926 nan 8.150 nan 0.000 0.450 253 E N -0.630 119.620 120.200 0.084 0.000 2.110 253 E HA -0.176 4.174 4.350 0.000 0.000 0.193 253 E C 1.981 178.521 176.600 -0.100 0.000 0.988 253 E CA 1.343 57.787 56.400 0.074 0.000 0.804 253 E CB -0.204 29.641 29.700 0.242 0.000 0.745 253 E HN 0.838 nan 8.360 nan 0.000 0.458 254 E N 0.338 120.244 120.200 -0.490 0.000 2.077 254 E HA -0.171 4.179 4.350 0.000 0.000 0.193 254 E C 1.927 178.306 176.600 -0.368 0.000 0.989 254 E CA 1.097 57.139 56.400 -0.596 0.000 0.800 254 E CB 0.114 29.022 29.700 -1.320 0.000 0.746 254 E HN 0.087 nan 8.360 nan 0.000 0.452 255 V N 1.491 121.127 119.914 -0.463 0.000 2.343 255 V HA -0.299 3.821 4.120 0.000 0.000 0.247 255 V C 1.903 177.725 176.094 -0.454 0.000 1.051 255 V CA 2.268 64.288 62.300 -0.465 0.000 1.036 255 V CB -0.718 30.800 31.823 -0.508 0.000 0.654 255 V HN 0.360 nan 8.190 nan 0.000 0.451 256 N N 0.011 118.586 118.700 -0.208 0.000 2.120 256 N HA -0.162 4.578 4.740 0.000 0.000 0.188 256 N C 1.979 177.482 175.510 -0.013 0.000 1.024 256 N CA 1.192 54.233 53.050 -0.015 0.000 0.852 256 N CB -0.312 38.207 38.487 0.053 0.000 1.003 256 N HN 0.484 nan 8.380 nan 0.000 0.424 257 A N 1.439 124.231 122.820 -0.047 0.000 1.892 257 A HA -0.166 4.154 4.320 0.000 0.000 0.218 257 A C 2.360 179.932 177.584 -0.020 0.000 1.188 257 A CA 1.971 54.001 52.037 -0.011 0.000 0.631 257 A CB -1.128 17.861 19.000 -0.019 0.000 0.822 257 A HN 0.368 nan 8.150 nan 0.000 0.447 258 A N -1.157 121.607 122.820 -0.094 0.000 1.917 258 A HA -0.088 4.232 4.320 0.000 0.000 0.219 258 A C 1.923 179.499 177.584 -0.013 0.000 1.182 258 A CA 1.883 53.859 52.037 -0.103 0.000 0.633 258 A CB -0.787 18.124 19.000 -0.149 0.000 0.819 258 A HN 0.479 nan 8.150 nan 0.000 0.448 259 F N -0.146 119.845 119.950 0.068 0.000 2.186 259 F HA -0.049 4.478 4.527 0.000 0.000 0.299 259 F C 2.530 178.355 175.800 0.042 0.000 1.090 259 F CA 1.083 59.117 58.000 0.056 0.000 1.307 259 F CB -0.624 38.394 39.000 0.031 0.000 1.019 259 F HN 0.167 nan 8.300 nan 0.000 0.489 260 R N 0.100 120.725 120.500 0.209 0.000 2.092 260 R HA -0.161 4.179 4.340 0.000 0.000 0.231 260 R C 2.080 178.440 176.300 0.100 0.000 1.119 260 R CA 1.342 57.523 56.100 0.135 0.000 0.970 260 R CB -0.569 29.790 30.300 0.099 0.000 0.864 260 R HN 0.361 nan 8.270 nan 0.000 0.440 261 E N 0.821 121.069 120.200 0.080 0.000 2.038 261 E HA -0.181 4.169 4.350 0.000 0.000 0.195 261 E C 1.806 178.444 176.600 0.064 0.000 1.000 261 E CA 1.767 58.200 56.400 0.053 0.000 0.803 261 E CB 0.087 29.802 29.700 0.025 0.000 0.750 261 E HN 0.125 nan 8.360 nan 0.000 0.448 262 S N 0.125 115.879 115.700 0.089 0.000 2.382 262 S HA -0.144 4.326 4.470 0.000 0.000 0.228 262 S C 1.981 176.635 174.600 0.089 0.000 1.027 262 S CA 0.911 59.167 58.200 0.092 0.000 0.991 262 S CB -0.252 63.029 63.200 0.135 0.000 0.823 262 S HN 0.494 nan 8.310 nan 0.000 0.469 263 A N 1.834 124.719 122.820 0.107 0.000 1.972 263 A HA -0.139 4.181 4.320 0.000 0.000 0.219 263 A C 1.564 179.188 177.584 0.067 0.000 1.169 263 A CA 1.564 53.653 52.037 0.088 0.000 0.635 263 A CB -0.407 18.651 19.000 0.097 0.000 0.810 263 A HN 0.381 nan 8.150 nan 0.000 0.446 264 D N -0.749 119.688 120.400 0.062 0.000 2.349 264 D HA 0.027 4.667 4.640 0.000 0.000 0.215 264 D C 0.791 177.114 176.300 0.039 0.000 1.016 264 D CA 0.297 54.326 54.000 0.047 0.000 0.870 264 D CB 0.088 40.915 40.800 0.044 0.000 0.917 264 D HN 0.462 nan 8.370 nan 0.000 0.524 265 N N 0.305 119.030 118.700 0.041 0.000 2.457 265 N HA -0.063 4.677 4.740 0.000 0.000 0.117 265 N C 1.536 177.065 175.510 0.032 0.000 1.604 265 N CA -0.171 52.898 53.050 0.032 0.000 1.162 265 N CB -0.026 38.478 38.487 0.028 0.000 1.047 265 N HN -0.032 nan 8.380 nan 0.000 0.345 266 E N 1.599 121.818 120.200 0.031 0.000 2.267 266 E HA -0.137 4.213 4.350 0.000 0.000 0.197 266 E C 0.952 177.573 176.600 0.035 0.000 0.998 266 E CA 1.207 57.624 56.400 0.029 0.000 0.830 266 E CB -0.250 29.466 29.700 0.026 0.000 0.751 266 E HN 0.416 nan 8.360 nan 0.000 0.491 267 L N 1.038 122.289 121.223 0.046 0.000 2.965 267 L HA 0.252 4.592 4.340 0.000 0.000 0.254 267 L C 0.729 177.628 176.870 0.048 0.000 1.220 267 L CA -0.492 54.378 54.840 0.049 0.000 1.023 267 L CB 0.223 42.322 42.059 0.066 0.000 1.355 267 L HN -0.079 nan 8.230 nan 0.000 0.545 268 K N 0.932 121.357 120.400 0.042 0.000 2.447 268 K HA 0.228 4.548 4.320 0.000 0.000 0.281 268 K C 1.215 177.838 176.600 0.037 0.000 1.031 268 K CA 1.113 57.425 56.287 0.041 0.000 1.019 268 K CB 0.376 32.897 32.500 0.034 0.000 0.918 268 K HN 0.244 nan 8.250 nan 0.000 0.476 269 G N 3.765 112.591 108.800 0.044 0.000 2.175 269 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 269 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 269 G C 0.443 175.369 174.900 0.044 0.000 0.982 269 G CA 0.198 45.323 45.100 0.042 0.000 0.641 269 G HN 0.556 nan 8.290 nan 0.000 0.527 270 I N -1.151 119.447 120.570 0.046 0.000 3.812 270 I HA 0.452 4.622 4.170 0.000 0.000 0.292 270 I C 0.690 176.841 176.117 0.058 0.000 1.206 270 I CA 0.433 61.761 61.300 0.046 0.000 1.370 270 I CB -0.079 37.943 38.000 0.036 0.000 1.328 270 I HN 0.235 nan 8.210 nan 0.000 0.453 271 L N 0.135 121.393 121.223 0.059 0.000 2.362 271 L HA 0.640 4.980 4.340 0.000 0.000 0.271 271 L C -0.584 176.321 176.870 0.058 0.000 1.002 271 L CA 0.121 54.993 54.840 0.053 0.000 0.818 271 L CB 2.010 44.101 42.059 0.053 0.000 1.298 271 L HN -0.087 nan 8.230 nan 0.000 0.420 272 S N 2.141 117.871 115.700 0.050 0.000 2.627 272 S HA 0.835 5.305 4.470 0.000 0.000 0.283 272 S C -1.467 173.165 174.600 0.053 0.000 1.127 272 S CA -0.592 57.650 58.200 0.069 0.000 0.863 272 S CB 2.217 65.475 63.200 0.097 0.000 1.121 272 S HN 0.422 nan 8.310 nan 0.000 0.479 273 V N 1.223 121.185 119.914 0.080 0.000 2.483 273 V HA 0.470 4.590 4.120 0.000 0.000 0.297 273 V C -0.617 175.544 176.094 0.112 0.000 1.027 273 V CA -0.716 61.635 62.300 0.085 0.000 0.855 273 V CB 1.269 33.160 31.823 0.112 0.000 0.995 273 V HN 0.995 nan 8.190 nan 0.000 0.424 274 C N 4.189 123.573 119.300 0.140 0.000 2.298 274 C HA 0.503 4.963 4.460 0.000 0.000 0.323 274 C C 0.982 176.061 174.990 0.147 0.000 1.284 274 C CA -0.442 58.679 59.018 0.171 0.000 1.577 274 C CB 0.403 28.323 27.740 0.299 0.000 2.249 274 C HN 0.944 nan 8.230 nan 0.000 0.497 275 D N 2.419 122.885 120.400 0.109 0.000 2.349 275 D HA 0.075 4.716 4.640 0.000 0.000 0.214 275 D C 0.446 176.795 176.300 0.081 0.000 1.063 275 D CA 0.375 54.429 54.000 0.091 0.000 0.847 275 D CB 0.392 41.234 40.800 0.070 0.000 0.933 275 D HN 0.701 nan 8.370 nan 0.000 0.513 276 E N 2.015 122.264 120.200 0.081 0.000 2.313 276 E HA 0.176 4.526 4.350 0.000 0.000 0.272 276 E C -2.129 174.515 176.600 0.074 0.000 1.038 276 E CA -1.672 54.758 56.400 0.050 0.000 0.863 276 E CB 1.335 31.038 29.700 0.005 0.000 1.060 276 E HN -0.023 nan 8.360 nan 0.000 0.402 277 P HA 0.154 nan 4.420 nan 0.000 0.237 277 P C -0.482 176.842 177.300 0.041 0.000 1.788 277 P CA 0.224 63.366 63.100 0.070 0.000 1.061 277 P CB -0.072 31.658 31.700 0.049 0.000 1.967 278 L N 2.046 123.302 121.223 0.055 0.000 2.416 278 L HA 0.651 4.991 4.340 0.000 0.000 0.263 278 L C 0.943 177.795 176.870 -0.030 0.000 1.065 278 L CA -1.284 53.511 54.840 -0.075 0.000 0.798 278 L CB 1.464 43.338 42.059 -0.308 0.000 1.267 278 L HN 0.041 nan 8.230 nan 0.000 0.467 279 V N -3.137 116.656 119.914 -0.203 0.000 3.126 279 V HA 0.374 4.494 4.120 0.000 0.000 0.314 279 V C 0.948 176.762 176.094 -0.466 0.000 1.138 279 V CA -0.050 62.136 62.300 -0.190 0.000 1.034 279 V CB 1.400 33.187 31.823 -0.061 0.000 1.075 279 V HN 0.928 nan 8.190 nan 0.000 0.442 280 S N 1.333 116.755 115.700 -0.464 0.000 2.393 280 S HA -0.317 4.153 4.470 0.000 0.000 0.234 280 S C 1.687 176.164 174.600 -0.206 0.000 1.064 280 S CA 2.385 60.374 58.200 -0.352 0.000 1.088 280 S CB -1.063 62.167 63.200 0.050 0.000 0.939 280 S HN 1.053 nan 8.310 nan 0.000 0.448 281 I N 2.927 123.382 120.570 -0.192 0.000 2.335 281 I HA -0.159 4.011 4.170 0.000 0.000 0.251 281 I C 1.440 177.397 176.117 -0.265 0.000 1.129 281 I CA 1.650 62.843 61.300 -0.180 0.000 1.402 281 I CB -0.403 37.511 38.000 -0.142 0.000 1.069 281 I HN 0.242 nan 8.210 nan 0.000 0.424 282 D N -0.206 119.937 120.400 -0.429 0.000 2.310 282 D HA -0.143 4.497 4.640 0.000 0.000 0.212 282 D C 1.601 177.459 176.300 -0.737 0.000 0.965 282 D CA 1.190 54.829 54.000 -0.602 0.000 0.879 282 D CB -0.159 40.170 40.800 -0.785 0.000 0.921 282 D HN 0.379 nan 8.370 nan 0.000 0.510 283 F N 0.757 120.521 119.950 -0.310 0.000 2.765 283 F HA 0.171 4.698 4.527 0.000 0.000 0.302 283 F C 1.121 176.837 175.800 -0.140 0.000 1.111 283 F CA -0.297 57.568 58.000 -0.226 0.000 1.359 283 F CB -0.019 38.816 39.000 -0.275 0.000 1.097 283 F HN -0.425 nan 8.300 nan 0.000 0.577 284 R N -0.650 119.804 120.500 -0.076 0.000 2.570 284 R HA 0.064 4.404 4.340 0.000 0.000 0.277 284 R C 0.783 176.992 176.300 -0.152 0.000 1.039 284 R CA 0.309 56.355 56.100 -0.090 0.000 1.065 284 R CB 0.274 30.493 30.300 -0.135 0.000 0.964 284 R HN 0.299 nan 8.270 nan 0.000 0.428 285 C N 1.841 121.022 119.300 -0.199 0.000 4.456 285 C HA -0.141 4.319 4.460 0.000 0.000 0.288 285 C C 0.724 175.605 174.990 -0.182 0.000 1.374 285 C CA 1.048 59.765 59.018 -0.502 0.000 1.956 285 C CB -2.585 24.748 27.740 -0.679 0.000 1.255 285 C HN 0.963 nan 8.230 nan 0.000 0.788 286 T N -2.143 112.462 114.554 0.085 0.000 2.817 286 T HA 0.378 4.728 4.350 0.000 0.000 0.293 286 T C 0.804 175.704 174.700 0.334 0.000 0.964 286 T CA -0.088 62.119 62.100 0.178 0.000 1.085 286 T CB 1.227 70.222 68.868 0.212 0.000 0.921 286 T HN 0.310 nan 8.240 nan 0.000 0.502 287 D N 1.247 121.828 120.400 0.302 0.000 2.224 287 D HA -0.029 4.611 4.640 0.000 0.000 0.205 287 D C 1.494 177.897 176.300 0.171 0.000 0.965 287 D CA 0.639 54.806 54.000 0.278 0.000 0.852 287 D CB -0.298 40.627 40.800 0.207 0.000 0.947 287 D HN 0.669 nan 8.370 nan 0.000 0.494 288 V N -0.975 119.036 119.914 0.162 0.000 3.237 288 V HA 0.094 4.214 4.120 0.000 0.000 0.305 288 V C 1.409 177.588 176.094 0.142 0.000 1.096 288 V CA -0.205 62.172 62.300 0.127 0.000 1.130 288 V CB 1.166 33.061 31.823 0.120 0.000 1.048 288 V HN -0.166 nan 8.190 nan 0.000 0.484 289 S N 0.601 116.367 115.700 0.109 0.000 2.439 289 S HA 0.135 4.605 4.470 0.000 0.000 0.224 289 S C 0.875 175.551 174.600 0.127 0.000 1.029 289 S CA 0.962 59.233 58.200 0.117 0.000 0.946 289 S CB 0.031 63.270 63.200 0.065 0.000 0.797 289 S HN 1.031 nan 8.310 nan 0.000 0.504 290 S N 0.384 116.146 115.700 0.103 0.000 2.536 290 S HA 0.580 5.050 4.470 0.000 0.000 0.271 290 S C -1.394 173.233 174.600 0.045 0.000 1.134 290 S CA -0.490 57.761 58.200 0.084 0.000 0.897 290 S CB 1.819 65.077 63.200 0.097 0.000 1.094 290 S HN 0.062 nan 8.310 nan 0.000 0.473 291 T N 5.084 119.643 114.554 0.008 0.000 2.890 291 T HA 0.419 4.769 4.350 0.000 0.000 0.295 291 T C -0.502 174.136 174.700 -0.104 0.000 0.993 291 T CA -0.512 61.582 62.100 -0.010 0.000 0.979 291 T CB 0.469 69.364 68.868 0.045 0.000 0.967 291 T HN 0.524 nan 8.240 nan 0.000 0.441 292 I N 2.840 123.303 120.570 -0.178 0.000 2.529 292 I HA 0.182 4.352 4.170 0.000 0.000 0.284 292 I C 0.770 176.857 176.117 -0.051 0.000 1.082 292 I CA -0.358 60.781 61.300 -0.269 0.000 1.406 292 I CB 0.564 38.362 38.000 -0.337 0.000 1.405 292 I HN 0.638 nan 8.210 nan 0.000 0.548 293 D N 4.530 124.899 120.400 -0.052 0.000 2.456 293 D HA 0.076 4.716 4.640 0.000 0.000 0.219 293 D C 1.287 177.618 176.300 0.053 0.000 1.126 293 D CA -0.051 54.011 54.000 0.103 0.000 0.890 293 D CB 1.016 41.900 40.800 0.140 0.000 1.025 293 D HN 0.630 nan 8.370 nan 0.000 0.511 294 S N 2.000 117.750 115.700 0.083 0.000 2.374 294 S HA -0.259 4.211 4.470 0.000 0.000 0.227 294 S C 1.875 176.516 174.600 0.068 0.000 1.037 294 S CA 1.657 59.906 58.200 0.081 0.000 1.024 294 S CB -0.405 62.852 63.200 0.094 0.000 0.861 294 S HN 0.412 nan 8.310 nan 0.000 0.456 295 S N 1.331 117.077 115.700 0.076 0.000 2.555 295 S HA 0.200 4.670 4.470 0.000 0.000 0.230 295 S C 1.546 176.176 174.600 0.050 0.000 0.978 295 S CA 0.548 58.787 58.200 0.064 0.000 0.934 295 S CB -0.670 62.572 63.200 0.071 0.000 0.766 295 S HN 0.579 nan 8.310 nan 0.000 0.533 296 L N 1.026 122.272 121.223 0.040 0.000 2.585 296 L HA 0.176 4.516 4.340 0.000 0.000 0.226 296 L C 0.366 177.234 176.870 -0.004 0.000 1.113 296 L CA -0.031 54.816 54.840 0.013 0.000 0.876 296 L CB -0.407 41.647 42.059 -0.009 0.000 1.072 296 L HN 0.191 nan 8.230 nan 0.000 0.468 297 T N 2.319 116.876 114.554 0.006 0.000 2.853 297 T HA 0.294 4.644 4.350 0.000 0.000 0.298 297 T C 0.050 174.751 174.700 0.002 0.000 0.978 297 T CA 0.605 62.708 62.100 0.004 0.000 1.152 297 T CB 0.567 69.450 68.868 0.024 0.000 0.914 297 T HN 0.048 nan 8.240 nan 0.000 0.539 298 M N 2.449 122.045 119.600 -0.008 0.000 2.619 298 M HA 0.643 5.123 4.480 0.000 0.000 0.297 298 M C -1.191 175.097 176.300 -0.021 0.000 1.229 298 M CA -1.087 54.209 55.300 -0.006 0.000 0.860 298 M CB 2.668 35.266 32.600 -0.002 0.000 1.741 298 M HN 0.200 nan 8.290 nan 0.000 0.462 299 V N 2.673 122.579 119.914 -0.014 0.000 2.569 299 V HA 0.531 4.651 4.120 0.000 0.000 0.301 299 V C -0.821 175.269 176.094 -0.007 0.000 1.044 299 V CA -0.662 61.622 62.300 -0.027 0.000 0.874 299 V CB 2.017 33.816 31.823 -0.040 0.000 1.002 299 V HN 0.766 nan 8.190 nan 0.000 0.424 300 M N 2.333 121.927 119.600 -0.010 0.000 2.436 300 M HA 0.515 4.995 4.480 0.000 0.000 0.331 300 M C 1.178 177.476 176.300 -0.003 0.000 1.135 300 M CA 0.000 55.298 55.300 -0.003 0.000 0.987 300 M CB 1.105 33.704 32.600 -0.003 0.000 1.687 300 M HN 0.967 nan 8.290 nan 0.000 0.445 301 G N 1.959 110.760 108.800 0.001 0.000 2.296 301 G HA2 -0.295 3.665 3.960 0.000 0.000 0.282 301 G HA3 -0.295 3.665 3.960 0.000 0.000 0.282 301 G C 0.388 175.289 174.900 0.002 0.000 1.014 301 G CA 0.843 45.944 45.100 0.002 0.000 0.812 301 G HN 0.936 nan 8.290 nan 0.000 0.508 302 D N -1.374 119.029 120.400 0.005 0.000 2.462 302 D HA -0.259 4.381 4.640 0.000 0.000 0.172 302 D C 0.926 177.215 176.300 -0.018 0.000 1.218 302 D CA 2.120 56.125 54.000 0.008 0.000 1.131 302 D CB -1.196 39.617 40.800 0.021 0.000 1.155 302 D HN 0.823 nan 8.370 nan 0.000 0.443 303 D N -0.054 120.333 120.400 -0.022 0.000 2.527 303 D HA 0.154 4.794 4.640 0.000 0.000 0.224 303 D C 0.556 176.834 176.300 -0.037 0.000 1.217 303 D CA -0.222 53.758 54.000 -0.034 0.000 0.819 303 D CB -0.214 40.580 40.800 -0.010 0.000 1.061 303 D HN 0.235 nan 8.370 nan 0.000 0.515 304 M N 2.083 121.664 119.600 -0.032 0.000 2.103 304 M HA 0.351 4.831 4.480 0.000 0.000 0.350 304 M C -1.511 174.769 176.300 -0.033 0.000 1.100 304 M CA -0.620 54.667 55.300 -0.023 0.000 1.042 304 M CB 1.114 33.708 32.600 -0.010 0.000 1.368 304 M HN -0.283 nan 8.290 nan 0.000 0.404 305 V N 5.031 124.920 119.914 -0.042 0.000 2.432 305 V HA 0.348 4.468 4.120 0.000 0.000 0.275 305 V C -0.110 175.986 176.094 0.003 0.000 1.043 305 V CA -0.469 61.803 62.300 -0.047 0.000 0.925 305 V CB 1.275 33.044 31.823 -0.090 0.000 0.985 305 V HN 0.712 nan 8.190 nan 0.000 0.466 306 K N 4.409 124.809 120.400 -0.001 0.000 2.358 306 K HA 0.695 5.015 4.320 0.000 0.000 0.260 306 K C -1.621 174.983 176.600 0.007 0.000 0.956 306 K CA -0.468 55.826 56.287 0.011 0.000 0.834 306 K CB 1.818 34.316 32.500 -0.004 0.000 1.102 306 K HN 0.494 nan 8.250 nan 0.000 0.431 307 V N 5.797 125.720 119.914 0.015 0.000 2.540 307 V HA 0.434 4.554 4.120 0.000 0.000 0.302 307 V C -0.401 175.585 176.094 -0.180 0.000 1.035 307 V CA -0.974 61.284 62.300 -0.071 0.000 0.873 307 V CB 1.631 33.405 31.823 -0.081 0.000 0.992 307 V HN 0.702 nan 8.190 nan 0.000 0.428 308 I N 4.096 124.517 120.570 -0.249 0.000 2.339 308 I HA 0.741 4.911 4.170 0.000 0.000 0.290 308 I C 0.268 176.107 176.117 -0.464 0.000 0.994 308 I CA -0.296 60.809 61.300 -0.325 0.000 1.191 308 I CB 1.417 39.236 38.000 -0.302 0.000 1.343 308 I HN 0.724 nan 8.210 nan 0.000 0.458 309 A N 6.672 129.209 122.820 -0.472 0.000 2.374 309 A HA 0.723 5.043 4.320 0.000 0.000 0.305 309 A C -1.532 175.872 177.584 -0.300 0.000 1.053 309 A CA -0.526 51.257 52.037 -0.423 0.000 0.726 309 A CB 0.817 19.569 19.000 -0.413 0.000 1.229 309 A HN 0.643 nan 8.150 nan 0.000 0.431 310 W N 0.888 122.036 121.300 -0.254 0.000 2.359 310 W HA 0.631 5.291 4.660 -0.000 0.000 0.344 310 W C -0.403 176.135 176.519 0.031 0.000 1.170 310 W CA 0.321 57.509 57.345 -0.262 0.000 1.296 310 W CB 0.995 29.876 29.460 -0.964 0.000 1.197 310 W HN 0.692 nan 8.180 nan 0.000 0.618 311 Y N -0.808 119.562 120.300 0.116 0.000 2.474 311 Y HA 0.247 4.797 4.550 0.000 0.000 0.326 311 Y C -1.199 174.769 175.900 0.113 0.000 1.160 311 Y CA -2.265 55.896 58.100 0.101 0.000 1.056 311 Y CB 0.494 38.999 38.460 0.076 0.000 1.330 311 Y HN 0.341 nan 8.280 nan 0.000 0.447 312 D N 4.000 124.520 120.400 0.201 0.000 2.402 312 D HA 0.046 4.686 4.640 0.000 0.000 0.235 312 D C 0.755 177.150 176.300 0.158 0.000 1.226 312 D CA 0.116 54.191 54.000 0.124 0.000 0.918 312 D CB 0.467 41.398 40.800 0.218 0.000 1.043 312 D HN 0.829 nan 8.370 nan 0.000 0.506 313 N N 3.144 121.838 118.700 -0.011 0.000 2.348 313 N HA -0.197 4.543 4.740 0.000 0.000 0.185 313 N C 0.784 176.395 175.510 0.167 0.000 1.019 313 N CA 1.003 54.109 53.050 0.094 0.000 0.880 313 N CB 0.173 38.604 38.487 -0.094 0.000 0.965 313 N HN 0.553 nan 8.380 nan 0.000 0.437 314 E N -0.229 120.069 120.200 0.162 0.000 2.057 314 E HA -0.019 4.331 4.350 0.000 0.000 0.191 314 E C 1.689 178.457 176.600 0.280 0.000 0.959 314 E CA 0.034 56.553 56.400 0.199 0.000 0.828 314 E CB -0.262 29.534 29.700 0.160 0.000 0.800 314 E HN 0.336 nan 8.360 nan 0.000 0.460 315 W N 1.748 123.100 121.300 0.085 0.000 2.407 315 W HA -0.055 4.605 4.660 0.000 0.000 0.305 315 W C 1.994 178.574 176.519 0.102 0.000 1.196 315 W CA 1.853 59.242 57.345 0.073 0.000 1.311 315 W CB -0.273 29.207 29.460 0.033 0.000 1.135 315 W HN 0.109 nan 8.180 nan 0.000 0.514 316 G N -0.497 108.505 108.800 0.337 0.000 2.418 316 G HA2 -0.388 3.572 3.960 0.000 0.000 0.217 316 G HA3 -0.388 3.572 3.960 0.000 0.000 0.217 316 G C 1.314 176.290 174.900 0.127 0.000 1.158 316 G CA 1.146 46.379 45.100 0.222 0.000 0.771 316 G HN 0.411 nan 8.290 nan 0.000 0.545 317 Y N 1.938 122.289 120.300 0.084 0.000 2.242 317 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 317 Y C 3.041 178.944 175.900 0.004 0.000 1.137 317 Y CA 1.736 59.874 58.100 0.064 0.000 1.181 317 Y CB -0.093 38.431 38.460 0.106 0.000 0.989 317 Y HN 0.216 nan 8.280 nan 0.000 0.527 318 S N 0.132 115.848 115.700 0.027 0.000 2.399 318 S HA -0.198 4.272 4.470 0.000 0.000 0.231 318 S C 1.809 176.253 174.600 -0.259 0.000 1.022 318 S CA 1.191 59.340 58.200 -0.086 0.000 0.983 318 S CB -0.242 62.898 63.200 -0.100 0.000 0.803 318 S HN 0.534 nan 8.310 nan 0.000 0.480 319 Q N 0.663 120.245 119.800 -0.363 0.000 2.170 319 Q HA 0.021 4.361 4.340 0.000 0.000 0.203 319 Q C 2.161 178.031 176.000 -0.218 0.000 0.976 319 Q CA 0.864 56.464 55.803 -0.339 0.000 0.858 319 Q CB -0.193 28.366 28.738 -0.299 0.000 0.907 319 Q HN 0.347 nan 8.270 nan 0.000 0.433 320 R N -0.006 120.360 120.500 -0.224 0.000 2.090 320 R HA -0.023 4.317 4.340 0.000 0.000 0.228 320 R C 2.327 178.486 176.300 -0.235 0.000 1.110 320 R CA 0.540 56.508 56.100 -0.221 0.000 0.973 320 R CB -0.930 29.213 30.300 -0.262 0.000 0.869 320 R HN 0.127 nan 8.270 nan 0.000 0.440 321 V N 0.678 120.423 119.914 -0.281 0.000 2.343 321 V HA -0.184 3.936 4.120 0.000 0.000 0.247 321 V C 2.527 178.652 176.094 0.051 0.000 1.051 321 V CA 1.419 63.640 62.300 -0.132 0.000 1.036 321 V CB -0.437 31.365 31.823 -0.034 0.000 0.654 321 V HN 0.005 nan 8.190 nan 0.000 0.451 322 V N 0.148 120.085 119.914 0.039 0.000 2.343 322 V HA -0.247 3.873 4.120 0.000 0.000 0.247 322 V C 2.294 178.359 176.094 -0.049 0.000 1.051 322 V CA 2.153 64.450 62.300 -0.004 0.000 1.036 322 V CB -0.691 30.993 31.823 -0.230 0.000 0.654 322 V HN 0.552 nan 8.190 nan 0.000 0.451 323 D N -0.126 120.220 120.400 -0.089 0.000 2.123 323 D HA -0.156 4.484 4.640 0.000 0.000 0.196 323 D C 1.930 178.174 176.300 -0.093 0.000 0.992 323 D CA 1.151 55.099 54.000 -0.086 0.000 0.833 323 D CB -0.254 40.494 40.800 -0.087 0.000 0.954 323 D HN 0.344 nan 8.370 nan 0.000 0.455 324 L N 0.583 121.743 121.223 -0.106 0.000 2.156 324 L HA 0.038 4.378 4.340 0.000 0.000 0.208 324 L C 2.039 178.813 176.870 -0.160 0.000 1.095 324 L CA 1.262 56.011 54.840 -0.152 0.000 0.770 324 L CB -0.557 41.420 42.059 -0.137 0.000 0.914 324 L HN -0.052 nan 8.230 nan 0.000 0.439 325 A N -1.046 121.731 122.820 -0.071 0.000 1.929 325 A HA -0.158 4.162 4.320 0.000 0.000 0.216 325 A C 1.929 179.488 177.584 -0.041 0.000 1.176 325 A CA 1.567 53.584 52.037 -0.034 0.000 0.628 325 A CB -0.618 18.429 19.000 0.077 0.000 0.816 325 A HN 0.459 nan 8.150 nan 0.000 0.444 326 D N 0.074 120.445 120.400 -0.049 0.000 2.178 326 D HA -0.089 4.551 4.640 0.000 0.000 0.201 326 D C 1.758 178.030 176.300 -0.046 0.000 0.980 326 D CA 0.926 54.899 54.000 -0.045 0.000 0.842 326 D CB -0.254 40.515 40.800 -0.052 0.000 0.948 326 D HN 0.530 nan 8.370 nan 0.000 0.472 327 I N 0.066 120.579 120.570 -0.095 0.000 2.353 327 I HA -0.189 3.981 4.170 0.000 0.000 0.248 327 I C 2.315 178.384 176.117 -0.080 0.000 1.119 327 I CA 0.412 61.647 61.300 -0.109 0.000 1.417 327 I CB -0.013 37.857 38.000 -0.218 0.000 1.078 327 I HN -0.119 nan 8.210 nan 0.000 0.421 328 V N 1.106 120.927 119.914 -0.154 0.000 2.343 328 V HA -0.312 3.808 4.120 0.000 0.000 0.247 328 V C 2.692 178.976 176.094 0.316 0.000 1.051 328 V CA 2.104 64.430 62.300 0.043 0.000 1.036 328 V CB -0.873 30.981 31.823 0.052 0.000 0.654 328 V HN 0.499 nan 8.190 nan 0.000 0.451 329 A N 0.061 122.975 122.820 0.158 0.000 1.898 329 A HA -0.227 4.093 4.320 0.000 0.000 0.216 329 A C 2.002 179.673 177.584 0.145 0.000 1.181 329 A CA 2.022 54.132 52.037 0.122 0.000 0.620 329 A CB -0.771 18.222 19.000 -0.012 0.000 0.819 329 A HN 0.701 nan 8.150 nan 0.000 0.442 330 N N -0.609 118.152 118.700 0.102 0.000 2.381 330 N HA -0.073 4.667 4.740 0.000 0.000 0.182 330 N C 0.678 176.257 175.510 0.115 0.000 1.025 330 N CA 0.753 53.852 53.050 0.082 0.000 0.888 330 N CB 0.055 38.568 38.487 0.043 0.000 0.965 330 N HN 0.201 nan 8.380 nan 0.000 0.438 331 K N -0.169 120.341 120.400 0.184 0.000 2.399 331 K HA 0.053 4.373 4.320 0.000 0.000 0.204 331 K C -0.201 176.463 176.600 0.106 0.000 1.023 331 K CA -0.279 56.106 56.287 0.163 0.000 1.127 331 K CB -0.025 32.629 32.500 0.257 0.000 0.856 331 K HN 0.254 nan 8.250 nan 0.000 0.514 332 W N 2.276 123.540 121.300 -0.061 0.000 2.209 332 W HA -0.068 4.592 4.660 0.000 0.000 0.344 332 W C 0.723 176.984 176.519 -0.431 0.000 1.285 332 W CA 0.916 58.085 57.345 -0.293 0.000 1.267 332 W CB 0.814 30.203 29.460 -0.119 0.000 1.167 332 W HN 0.206 nan 8.180 nan 0.000 0.574 333 Q N 2.833 122.056 119.800 -0.961 0.000 2.619 333 Q HA 0.120 4.460 4.340 0.000 0.000 0.230 333 Q C 1.005 176.847 176.000 -0.262 0.000 0.871 333 Q CA 0.365 55.796 55.803 -0.619 0.000 0.934 333 Q CB 0.598 28.906 28.738 -0.716 0.000 1.183 333 Q HN 0.577 nan 8.270 nan 0.000 0.631 334 G N 0.000 108.648 108.800 -0.254 0.000 5.446 334 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 334 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 334 G CA 0.000 45.138 45.100 0.064 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925