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 2vd9_1_B DATA FIRST_RESID 4 DATA SEQUENCE APFYRDTWVE VDLDAIYNNV THIXEFIPSD VEIFAVVKGN AYGHDYVPVA DATA SEQUENCE XIALEAGATR LAVAFLDEAL VLRRAGITAP ILVLGPSPPR DINVAAENDV DATA SEQUENCE ALTVFQXEWV DEAIXLWDGS STMXYHINFD SGMGRIGIRE RXELXGFLXS DATA SEQUENCE LEGAPFLELE GVYTHFATAD EVETSYFDXQ YNTFLEQLSW LXEFGVDPXF DATA SEQUENCE VHTANSAATL RFQGITFNAV RIGIAMYGLS PSVEIRPFLP FXLEPALSLH DATA SEQUENCE TXVAHIKQVI XGDGISYNVT YRTXTEEWIA TVAIGYADGW LRRLQGFEVL DATA SEQUENCE VNGXRVPIVG RVTMDQFMIH LPCEVPLGTX VTLIGRQGDE YISATEVAEY DATA SEQUENCE SGTINYEIIT TISFRVPRIF IRNGXVVEVI NYLNDI 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.039 0.000 1.274 4 A CA 0.000 52.069 52.037 0.053 0.000 0.836 4 A CB 0.000 19.021 19.000 0.035 0.000 0.831 5 P HA 0.585 nan 4.420 nan 0.000 0.275 5 P C -1.268 175.857 177.300 -0.292 0.000 1.228 5 P CA 0.357 63.290 63.100 -0.278 0.000 0.786 5 P CB 0.384 31.923 31.700 -0.267 0.000 0.927 6 F N -0.479 119.099 119.950 -0.621 0.000 2.588 6 F HA 0.527 5.060 4.527 0.009 0.000 0.310 6 F C -0.741 174.651 175.800 -0.680 0.000 1.082 6 F CA -1.178 56.511 58.000 -0.519 0.000 0.929 6 F CB 1.121 39.992 39.000 -0.215 0.000 1.254 6 F HN 0.155 nan 8.300 nan 0.000 0.455 7 Y N 0.842 121.213 120.300 0.117 0.000 2.706 7 Y HA 0.427 4.983 4.550 0.010 0.000 0.255 7 Y C 0.205 176.152 175.900 0.079 0.000 1.163 7 Y CA -0.556 57.551 58.100 0.013 0.000 1.174 7 Y CB 0.716 39.180 38.460 0.008 0.000 1.200 7 Y HN 0.641 nan 8.280 nan 0.000 0.544 8 R N 0.408 121.073 120.500 0.274 0.000 2.574 8 R HA 0.258 4.603 4.340 0.009 0.000 0.288 8 R C -1.229 175.257 176.300 0.310 0.000 1.004 8 R CA -0.571 55.667 56.100 0.231 0.000 0.895 8 R CB 1.006 31.418 30.300 0.186 0.000 1.191 8 R HN -0.008 nan 8.270 nan 0.000 0.444 9 D N 2.966 123.511 120.400 0.241 0.000 2.982 9 D HA 0.105 4.750 4.640 0.009 0.000 0.238 9 D C -0.826 175.755 176.300 0.469 0.000 1.168 9 D CA 0.660 54.859 54.000 0.333 0.000 0.947 9 D CB 0.562 41.492 40.800 0.216 0.000 1.147 9 D HN 0.347 nan 8.370 nan 0.000 0.450 10 T N 0.830 115.641 114.554 0.429 0.000 2.881 10 T HA 0.523 4.879 4.350 0.009 0.000 0.291 10 T C -0.760 174.094 174.700 0.257 0.000 0.990 10 T CA -0.876 61.367 62.100 0.238 0.000 0.976 10 T CB 1.103 69.997 68.868 0.044 0.000 0.970 10 T HN 0.313 nan 8.240 nan 0.000 0.438 11 W N 1.587 122.793 121.300 -0.157 0.000 3.248 11 W HA 0.755 5.420 4.660 0.008 0.000 0.311 11 W C -2.192 174.211 176.519 -0.193 0.000 1.258 11 W CA -1.197 55.985 57.345 -0.272 0.000 1.191 11 W CB 0.540 29.756 29.460 -0.408 0.000 1.389 11 W HN 0.375 nan 8.180 nan 0.000 0.561 12 V N 2.413 122.213 119.914 -0.190 0.000 2.509 12 V HA 0.267 4.393 4.120 0.009 0.000 0.284 12 V C -0.199 175.828 176.094 -0.112 0.000 1.047 12 V CA -0.486 61.658 62.300 -0.260 0.000 0.952 12 V CB 1.326 32.983 31.823 -0.277 0.000 0.988 12 V HN 0.622 nan 8.190 nan 0.000 0.469 13 E N 2.781 122.935 120.200 -0.077 0.000 2.133 13 E HA 0.486 4.842 4.350 0.009 0.000 0.274 13 E C -1.338 175.210 176.600 -0.085 0.000 0.930 13 E CA -0.416 55.990 56.400 0.011 0.000 0.770 13 E CB 2.049 31.874 29.700 0.207 0.000 1.104 13 E HN 0.451 nan 8.360 nan 0.000 0.403 14 V N 3.945 123.761 119.914 -0.164 0.000 2.334 14 V HA 0.075 4.200 4.120 0.009 0.000 0.281 14 V C -0.298 175.871 176.094 0.127 0.000 1.016 14 V CA -0.742 61.555 62.300 -0.006 0.000 0.832 14 V CB 1.438 33.278 31.823 0.028 0.000 0.999 14 V HN 0.626 nan 8.190 nan 0.000 0.439 15 D N 4.458 124.949 120.400 0.151 0.000 2.374 15 D HA 0.213 4.858 4.640 0.009 0.000 0.240 15 D C 1.007 177.409 176.300 0.171 0.000 1.229 15 D CA 0.023 54.110 54.000 0.144 0.000 0.895 15 D CB 1.222 42.091 40.800 0.116 0.000 1.046 15 D HN 0.444 nan 8.370 nan 0.000 0.498 16 L N 2.705 124.034 121.223 0.176 0.000 2.201 16 L HA -0.095 4.250 4.340 0.009 0.000 0.212 16 L C 1.672 178.615 176.870 0.122 0.000 1.105 16 L CA 0.556 55.494 54.840 0.163 0.000 0.775 16 L CB -0.035 42.109 42.059 0.143 0.000 0.913 16 L HN 0.341 nan 8.230 nan 0.000 0.440 17 D N 0.528 120.978 120.400 0.083 0.000 2.117 17 D HA -0.158 4.488 4.640 0.009 0.000 0.197 17 D C 2.244 178.602 176.300 0.098 0.000 0.987 17 D CA 1.535 55.572 54.000 0.061 0.000 0.829 17 D CB 0.109 40.924 40.800 0.025 0.000 0.961 17 D HN 0.313 nan 8.370 nan 0.000 0.460 18 A N 1.134 124.008 122.820 0.090 0.000 1.877 18 A HA -0.161 4.164 4.320 0.009 0.000 0.216 18 A C 2.413 180.029 177.584 0.053 0.000 1.186 18 A CA 1.026 53.109 52.037 0.077 0.000 0.620 18 A CB -0.775 18.283 19.000 0.097 0.000 0.822 18 A HN 0.185 nan 8.150 nan 0.000 0.443 19 I N -2.140 118.472 120.570 0.069 0.000 2.163 19 I HA -0.290 3.885 4.170 0.009 0.000 0.243 19 I C 2.512 178.616 176.117 -0.023 0.000 1.085 19 I CA 2.039 63.338 61.300 -0.001 0.000 1.347 19 I CB -0.578 37.435 38.000 0.021 0.000 1.044 19 I HN 0.539 nan 8.210 nan 0.000 0.408 20 Y N 2.422 122.676 120.300 -0.077 0.000 2.165 20 Y HA -0.313 4.244 4.550 0.013 0.000 0.286 20 Y C 2.431 178.227 175.900 -0.173 0.000 1.155 20 Y CA 1.935 59.974 58.100 -0.100 0.000 1.164 20 Y CB -0.209 38.210 38.460 -0.067 0.000 0.978 20 Y HN 0.220 nan 8.280 nan 0.000 0.513 21 N N 0.422 119.111 118.700 -0.018 0.000 2.142 21 N HA -0.178 4.567 4.740 0.009 0.000 0.186 21 N C 1.343 176.481 175.510 -0.620 0.000 1.023 21 N CA 1.420 54.269 53.050 -0.336 0.000 0.852 21 N CB -0.622 37.748 38.487 -0.195 0.000 0.998 21 N HN 0.445 nan 8.380 nan 0.000 0.424 22 N N 0.634 119.174 118.700 -0.267 0.000 2.084 22 N HA -0.077 4.668 4.740 0.009 0.000 0.190 22 N C 1.854 177.276 175.510 -0.147 0.000 1.030 22 N CA 0.665 53.643 53.050 -0.120 0.000 0.849 22 N CB -0.547 37.917 38.487 -0.038 0.000 1.012 22 N HN 0.046 nan 8.380 nan 0.000 0.423 23 V N 1.252 121.036 119.914 -0.216 0.000 2.343 23 V HA -0.187 3.938 4.120 0.009 0.000 0.247 23 V C 2.230 178.180 176.094 -0.239 0.000 1.051 23 V CA 1.769 63.945 62.300 -0.207 0.000 1.036 23 V CB -1.019 30.656 31.823 -0.247 0.000 0.654 23 V HN 0.338 nan 8.190 nan 0.000 0.451 24 T N -0.896 113.426 114.554 -0.385 0.000 2.720 24 T HA -0.233 4.122 4.350 0.009 0.000 0.268 24 T C 1.685 176.263 174.700 -0.203 0.000 1.037 24 T CA 2.099 63.996 62.100 -0.339 0.000 1.144 24 T CB -0.412 68.215 68.868 -0.403 0.000 0.864 24 T HN 0.681 nan 8.240 nan 0.000 0.444 25 H N -0.078 118.826 119.070 -0.276 0.000 2.389 25 H HA 0.162 4.722 4.556 0.008 0.000 0.299 25 H C 1.119 176.188 175.328 -0.432 0.000 1.081 25 H CA -0.091 55.633 56.048 -0.541 0.000 1.345 25 H CB -0.101 29.049 29.762 -1.020 0.000 1.393 25 H HN 0.281 nan 8.280 nan 0.000 0.520 29 F N 3.846 123.792 119.950 -0.008 0.000 2.270 29 F HA 0.321 4.853 4.527 0.009 0.000 0.295 29 F C 1.204 177.044 175.800 0.067 0.000 1.087 29 F CA 0.344 58.381 58.000 0.063 0.000 1.365 29 F CB 0.458 39.587 39.000 0.215 0.000 1.056 29 F HN 0.087 nan 8.300 nan 0.000 0.506 30 I N -0.371 120.237 120.570 0.063 0.000 2.970 30 I HA 0.424 4.599 4.170 0.009 0.000 0.310 30 I C -2.349 173.741 176.117 -0.044 0.000 1.010 30 I CA -2.292 58.992 61.300 -0.027 0.000 1.228 30 I CB -0.062 38.002 38.000 0.108 0.000 1.433 30 I HN -0.183 nan 8.210 nan 0.000 0.573 31 P HA 0.089 nan 4.420 nan 0.000 0.269 31 P C 0.526 177.828 177.300 0.003 0.000 1.215 31 P CA -0.282 62.801 63.100 -0.029 0.000 0.780 31 P CB 0.727 32.413 31.700 -0.022 0.000 0.898 32 S N 0.075 115.776 115.700 0.001 0.000 2.442 32 S HA -0.165 4.310 4.470 0.009 0.000 0.236 32 S C 1.005 175.620 174.600 0.025 0.000 1.007 32 S CA 1.226 59.432 58.200 0.010 0.000 0.965 32 S CB -0.791 62.411 63.200 0.004 0.000 0.773 32 S HN 0.614 nan 8.310 nan 0.000 0.504 33 D N 0.929 121.349 120.400 0.033 0.000 2.358 33 D HA 0.161 4.806 4.640 0.009 0.000 0.224 33 D C -0.172 176.177 176.300 0.082 0.000 1.123 33 D CA -0.348 53.684 54.000 0.054 0.000 0.833 33 D CB -0.149 40.682 40.800 0.051 0.000 0.946 33 D HN 0.295 nan 8.370 nan 0.000 0.505 34 V N 0.975 120.936 119.914 0.078 0.000 2.370 34 V HA 0.224 4.350 4.120 0.009 0.000 0.283 34 V C 0.456 176.618 176.094 0.113 0.000 1.023 34 V CA -0.877 61.488 62.300 0.109 0.000 0.857 34 V CB 1.528 33.413 31.823 0.104 0.000 0.985 34 V HN 0.029 nan 8.190 nan 0.000 0.443 35 E N 3.923 124.212 120.200 0.150 0.000 2.371 35 E HA 0.508 4.864 4.350 0.009 0.000 0.257 35 E C -0.869 175.805 176.600 0.122 0.000 1.134 35 E CA -0.453 56.016 56.400 0.114 0.000 0.919 35 E CB 1.570 31.346 29.700 0.128 0.000 1.025 35 E HN 0.515 nan 8.360 nan 0.000 0.438 36 I N 2.035 122.638 120.570 0.055 0.000 2.406 36 I HA 0.216 4.392 4.170 0.009 0.000 0.290 36 I C -0.786 175.349 176.117 0.030 0.000 0.999 36 I CA -0.641 60.713 61.300 0.091 0.000 1.124 36 I CB 0.808 38.837 38.000 0.048 0.000 1.289 36 I HN 0.302 nan 8.210 nan 0.000 0.441 37 F N 4.608 124.569 119.950 0.017 0.000 2.438 37 F HA 0.412 4.954 4.527 0.024 0.000 0.356 37 F C 0.897 176.680 175.800 -0.028 0.000 1.099 37 F CA -0.317 57.674 58.000 -0.015 0.000 1.185 37 F CB 1.060 40.037 39.000 -0.038 0.000 1.115 37 F HN 0.449 nan 8.300 nan 0.000 0.526 38 A N 4.261 127.147 122.820 0.111 0.000 2.347 38 A HA 0.515 4.840 4.320 0.009 0.000 0.287 38 A C -0.487 177.148 177.584 0.084 0.000 1.199 38 A CA -0.552 51.503 52.037 0.030 0.000 0.851 38 A CB -0.118 18.866 19.000 -0.027 0.000 1.118 38 A HN 0.544 nan 8.150 nan 0.000 0.525 39 V N 4.688 124.638 119.914 0.059 0.000 2.372 39 V HA 0.213 4.338 4.120 0.009 0.000 0.261 39 V C 0.876 177.092 176.094 0.203 0.000 1.055 39 V CA 0.285 62.669 62.300 0.140 0.000 0.930 39 V CB 0.780 32.705 31.823 0.170 0.000 1.031 39 V HN 0.954 nan 8.190 nan 0.000 0.479 40 V N 2.442 122.510 119.914 0.257 0.000 2.988 40 V HA 0.315 4.440 4.120 0.009 0.000 0.356 40 V C 0.731 177.053 176.094 0.379 0.000 1.380 40 V CA -0.605 61.891 62.300 0.327 0.000 1.184 40 V CB -0.384 31.600 31.823 0.269 0.000 1.204 40 V HN 0.804 nan 8.190 nan 0.000 0.530 41 K N 0.575 121.203 120.400 0.379 0.000 2.180 41 K HA 0.499 4.825 4.320 0.009 0.000 0.251 41 K C 0.830 177.593 176.600 0.273 0.000 1.014 41 K CA 0.312 56.796 56.287 0.328 0.000 0.913 41 K CB 0.395 33.039 32.500 0.241 0.000 1.008 41 K HN 1.112 nan 8.250 nan 0.000 0.490 42 G N 1.415 110.351 108.800 0.226 0.000 2.314 42 G HA2 -0.344 3.622 3.960 0.009 0.000 0.292 42 G HA3 -0.344 3.622 3.960 0.009 0.000 0.292 42 G C 0.105 174.999 174.900 -0.011 0.000 1.059 42 G CA 0.627 45.808 45.100 0.135 0.000 0.982 42 G HN 1.081 nan 8.290 nan 0.000 0.505 43 N N -1.807 116.660 118.700 -0.388 0.000 2.738 43 N HA 0.080 4.825 4.740 0.009 0.000 0.249 43 N C 1.073 176.304 175.510 -0.466 0.000 1.047 43 N CA 2.367 54.791 53.050 -1.044 0.000 0.707 43 N CB -1.155 37.042 38.487 -0.484 0.000 0.937 43 N HN 2.315 nan 8.380 nan 0.000 0.545 44 A N 0.199 122.896 122.820 -0.205 0.000 2.610 44 A HA -0.216 4.110 4.320 0.009 0.000 0.299 44 A C 0.631 178.243 177.584 0.046 0.000 1.487 44 A CA 1.301 53.421 52.037 0.137 0.000 0.743 44 A CB -2.346 16.770 19.000 0.193 0.000 1.070 44 A HN 1.343 nan 8.150 nan 0.000 0.439 45 Y N -2.948 117.230 120.300 -0.203 0.000 3.305 45 Y HA -0.139 4.418 4.550 0.011 0.000 0.212 45 Y C 1.957 177.796 175.900 -0.102 0.000 1.248 45 Y CA 1.847 59.798 58.100 -0.248 0.000 1.359 45 Y CB -1.846 36.214 38.460 -0.667 0.000 1.407 45 Y HN 2.378 nan 8.280 nan 0.000 0.572 46 G N -1.676 107.150 108.800 0.044 0.000 2.184 46 G HA2 -0.409 3.557 3.960 0.009 0.000 0.264 46 G HA3 -0.409 3.557 3.960 0.009 0.000 0.264 46 G C 0.572 175.427 174.900 -0.074 0.000 0.975 46 G CA 0.669 45.751 45.100 -0.030 0.000 0.642 46 G HN 0.636 nan 8.290 nan 0.000 0.536 47 H N 0.467 119.477 119.070 -0.099 0.000 2.563 47 H HA 0.422 4.985 4.556 0.011 0.000 0.264 47 H C 0.245 175.661 175.328 0.146 0.000 0.957 47 H CA 0.443 56.509 56.048 0.031 0.000 1.173 47 H CB 0.534 30.378 29.762 0.137 0.000 1.420 47 H HN 0.446 nan 8.280 nan 0.000 0.551 48 D N -2.178 118.299 120.400 0.129 0.000 8.644 48 D HA -0.157 4.488 4.640 0.009 0.000 0.260 48 D C 0.035 176.412 176.300 0.129 0.000 2.405 48 D CA 0.013 54.077 54.000 0.106 0.000 2.292 48 D CB -1.073 39.879 40.800 0.253 0.000 0.893 48 D HN 0.052 nan 8.370 nan 0.000 0.594 49 Y N 0.906 121.318 120.300 0.187 0.000 2.002 49 Y HA -0.304 4.251 4.550 0.007 0.000 0.268 49 Y C 2.500 178.453 175.900 0.088 0.000 1.177 49 Y CA 1.933 60.115 58.100 0.137 0.000 1.111 49 Y CB -0.643 37.881 38.460 0.107 0.000 0.952 49 Y HN 0.479 nan 8.280 nan 0.000 0.491 50 V N 0.371 120.434 119.914 0.249 0.000 2.283 50 V HA -0.167 3.959 4.120 0.009 0.000 0.243 50 V C -0.351 175.739 176.094 -0.007 0.000 1.039 50 V CA 1.887 64.250 62.300 0.105 0.000 1.016 50 V CB -1.865 30.008 31.823 0.083 0.000 0.650 50 V HN 0.303 nan 8.190 nan 0.000 0.449 51 P HA -0.083 nan 4.420 nan 0.000 0.218 51 P C 1.874 179.111 177.300 -0.104 0.000 1.149 51 P CA 1.270 64.198 63.100 -0.287 0.000 0.817 51 P CB -0.090 31.056 31.700 -0.924 0.000 0.785 52 V N 0.278 120.202 119.914 0.017 0.000 2.323 52 V HA -0.107 4.018 4.120 0.009 0.000 0.244 52 V C 1.788 177.901 176.094 0.032 0.000 1.041 52 V CA 1.283 63.628 62.300 0.076 0.000 1.025 52 V CB -1.581 30.351 31.823 0.181 0.000 0.656 52 V HN 0.149 nan 8.190 nan 0.000 0.451 56 A N 1.093 123.900 122.820 -0.021 0.000 1.902 56 A HA -0.048 4.278 4.320 0.009 0.000 0.217 56 A C 2.041 179.579 177.584 -0.076 0.000 1.181 56 A CA 2.068 54.058 52.037 -0.079 0.000 0.623 56 A CB -0.767 18.179 19.000 -0.089 0.000 0.818 56 A HN 0.441 nan 8.150 nan 0.000 0.443 57 L N -0.907 120.291 121.223 -0.041 0.000 2.056 57 L HA -0.187 4.158 4.340 0.009 0.000 0.207 57 L C 2.668 179.521 176.870 -0.027 0.000 1.078 57 L CA 1.744 56.561 54.840 -0.039 0.000 0.749 57 L CB -0.494 41.550 42.059 -0.026 0.000 0.901 57 L HN 0.571 nan 8.230 nan 0.000 0.433 58 E N 0.504 120.712 120.200 0.015 0.000 2.110 58 E HA -0.236 4.119 4.350 0.009 0.000 0.193 58 E C 2.067 178.690 176.600 0.039 0.000 0.988 58 E CA 1.147 57.593 56.400 0.078 0.000 0.804 58 E CB 0.042 29.842 29.700 0.168 0.000 0.745 58 E HN 0.473 nan 8.360 nan 0.000 0.458 59 A N -0.386 122.340 122.820 -0.157 0.000 2.206 59 A HA 0.145 4.470 4.320 0.009 0.000 0.211 59 A C 1.706 179.094 177.584 -0.327 0.000 1.158 59 A CA 1.237 52.924 52.037 -0.583 0.000 0.761 59 A CB -0.093 18.439 19.000 -0.779 0.000 0.801 59 A HN 0.488 nan 8.150 nan 0.000 0.473 60 G N -2.606 106.093 108.800 -0.169 0.000 2.260 60 G HA2 0.220 4.185 3.960 0.009 0.000 0.179 60 G HA3 0.220 4.185 3.960 0.009 0.000 0.179 60 G C 0.432 175.279 174.900 -0.088 0.000 1.002 60 G CA 0.004 45.037 45.100 -0.112 0.000 0.677 60 G HN 1.408 nan 8.290 nan 0.000 0.486 61 A N 0.693 123.455 122.820 -0.097 0.000 2.520 61 A HA 0.579 4.904 4.320 0.009 0.000 0.235 61 A C 1.514 179.047 177.584 -0.085 0.000 1.065 61 A CA 1.816 53.806 52.037 -0.080 0.000 0.764 61 A CB 0.271 19.225 19.000 -0.077 0.000 1.002 61 A HN 1.387 nan 8.150 nan 0.000 0.502 62 T N -0.637 113.850 114.554 -0.112 0.000 2.975 62 T HA 0.336 4.691 4.350 0.009 0.000 0.257 62 T C 0.658 175.243 174.700 -0.193 0.000 1.003 62 T CA -0.003 62.018 62.100 -0.132 0.000 0.932 62 T CB 0.119 68.913 68.868 -0.124 0.000 1.087 62 T HN 0.676 nan 8.240 nan 0.000 0.512 63 R N -0.001 120.343 120.500 -0.260 0.000 2.808 63 R HA 0.789 5.135 4.340 0.009 0.000 0.272 63 R C -1.589 174.613 176.300 -0.163 0.000 0.995 63 R CA -0.846 55.043 56.100 -0.352 0.000 0.917 63 R CB 2.073 31.835 30.300 -0.895 0.000 1.217 63 R HN 0.111 nan 8.270 nan 0.000 0.471 64 L N 0.649 121.845 121.223 -0.044 0.000 2.341 64 L HA 0.857 5.202 4.340 0.009 0.000 0.267 64 L C -0.750 176.240 176.870 0.199 0.000 1.009 64 L CA -1.009 53.883 54.840 0.086 0.000 0.819 64 L CB 2.229 44.318 42.059 0.050 0.000 1.323 64 L HN 0.711 nan 8.230 nan 0.000 0.425 65 A N 1.714 124.648 122.820 0.191 0.000 2.398 65 A HA 0.820 5.145 4.320 0.009 0.000 0.301 65 A C -0.823 176.828 177.584 0.112 0.000 1.041 65 A CA -0.530 51.587 52.037 0.133 0.000 0.711 65 A CB 1.747 20.788 19.000 0.068 0.000 1.240 65 A HN 0.528 nan 8.150 nan 0.000 0.420 66 V N -1.066 118.892 119.914 0.073 0.000 3.164 66 V HA 0.942 5.067 4.120 0.009 0.000 0.313 66 V C 0.856 176.990 176.094 0.066 0.000 1.188 66 V CA -0.000 62.346 62.300 0.077 0.000 1.058 66 V CB 1.213 33.041 31.823 0.007 0.000 1.110 66 V HN 1.476 nan 8.190 nan 0.000 0.453 67 A N 0.231 123.095 122.820 0.074 0.000 1.924 67 A HA 0.657 4.983 4.320 0.009 0.000 0.211 67 A C 0.622 178.390 177.584 0.306 0.000 1.198 67 A CA 1.376 53.528 52.037 0.191 0.000 0.657 67 A CB -0.318 18.872 19.000 0.318 0.000 0.852 67 A HN 1.537 nan 8.150 nan 0.000 0.454 68 F N -5.402 114.602 119.950 0.090 0.000 2.711 68 F HA 0.604 5.137 4.527 0.011 0.000 0.313 68 F C 0.162 176.005 175.800 0.073 0.000 1.141 68 F CA -1.203 56.847 58.000 0.084 0.000 0.941 68 F CB 0.452 39.501 39.000 0.081 0.000 1.349 68 F HN -0.102 nan 8.300 nan 0.000 0.464 69 L N 1.616 122.981 121.223 0.236 0.000 2.046 69 L HA -0.042 4.303 4.340 0.009 0.000 0.208 69 L C 1.410 178.279 176.870 -0.003 0.000 1.077 69 L CA 2.232 57.137 54.840 0.109 0.000 0.747 69 L CB -1.242 40.917 42.059 0.167 0.000 0.896 69 L HN 0.794 nan 8.230 nan 0.000 0.432 70 D N -0.612 119.814 120.400 0.044 0.000 2.190 70 D HA -0.219 4.427 4.640 0.009 0.000 0.200 70 D C 1.985 178.127 176.300 -0.262 0.000 0.992 70 D CA 1.579 55.557 54.000 -0.036 0.000 0.854 70 D CB -0.055 40.831 40.800 0.143 0.000 0.936 70 D HN 0.543 nan 8.370 nan 0.000 0.462 71 E N 0.266 120.147 120.200 -0.531 0.000 2.106 71 E HA -0.098 4.257 4.350 0.009 0.000 0.192 71 E C 2.186 178.546 176.600 -0.400 0.000 0.984 71 E CA 0.829 56.856 56.400 -0.622 0.000 0.806 71 E CB -0.093 29.240 29.700 -0.612 0.000 0.750 71 E HN 0.295 nan 8.360 nan 0.000 0.458 72 A N 1.307 123.992 122.820 -0.226 0.000 1.972 72 A HA -0.128 4.198 4.320 0.009 0.000 0.219 72 A C 2.167 179.694 177.584 -0.094 0.000 1.169 72 A CA 0.911 52.883 52.037 -0.109 0.000 0.635 72 A CB -0.496 18.482 19.000 -0.037 0.000 0.810 72 A HN 0.125 nan 8.150 nan 0.000 0.446 73 L N -0.623 120.540 121.223 -0.099 0.000 2.217 73 L HA -0.108 4.238 4.340 0.009 0.000 0.211 73 L C 2.422 179.241 176.870 -0.084 0.000 1.107 73 L CA 0.585 55.388 54.840 -0.062 0.000 0.783 73 L CB -0.624 41.416 42.059 -0.033 0.000 0.919 73 L HN 0.218 nan 8.230 nan 0.000 0.442 74 V N 0.621 120.436 119.914 -0.165 0.000 2.287 74 V HA -0.314 3.812 4.120 0.009 0.000 0.248 74 V C 2.455 178.495 176.094 -0.090 0.000 1.053 74 V CA 1.862 64.061 62.300 -0.168 0.000 1.027 74 V CB -0.429 31.162 31.823 -0.386 0.000 0.646 74 V HN 0.356 nan 8.190 nan 0.000 0.447 75 L N -0.939 120.226 121.223 -0.097 0.000 2.046 75 L HA -0.134 4.211 4.340 0.009 0.000 0.208 75 L C 2.859 179.721 176.870 -0.013 0.000 1.077 75 L CA 1.382 56.206 54.840 -0.027 0.000 0.747 75 L CB -0.718 41.333 42.059 -0.013 0.000 0.896 75 L HN 0.201 nan 8.230 nan 0.000 0.432 76 R N 0.449 120.937 120.500 -0.019 0.000 2.081 76 R HA -0.103 4.243 4.340 0.009 0.000 0.235 76 R C 2.333 178.633 176.300 0.001 0.000 1.131 76 R CA 1.277 57.374 56.100 -0.004 0.000 0.960 76 R CB -0.531 29.769 30.300 0.000 0.000 0.856 76 R HN 0.398 nan 8.270 nan 0.000 0.436 77 R N 0.125 120.624 120.500 -0.002 0.000 2.152 77 R HA -0.016 4.330 4.340 0.009 0.000 0.232 77 R C 1.922 178.230 176.300 0.014 0.000 1.117 77 R CA 1.115 57.219 56.100 0.007 0.000 0.981 77 R CB -0.198 30.106 30.300 0.007 0.000 0.870 77 R HN 0.145 nan 8.270 nan 0.000 0.451 78 A N 0.029 122.857 122.820 0.014 0.000 2.235 78 A HA 0.143 4.469 4.320 0.009 0.000 0.208 78 A C 1.420 179.012 177.584 0.013 0.000 1.172 78 A CA 0.941 52.989 52.037 0.020 0.000 0.786 78 A CB -0.120 18.896 19.000 0.026 0.000 0.804 78 A HN 0.460 nan 8.150 nan 0.000 0.479 79 G N -1.113 107.693 108.800 0.010 0.000 2.157 79 G HA2 -0.177 3.788 3.960 0.009 0.000 0.239 79 G HA3 -0.177 3.788 3.960 0.009 0.000 0.239 79 G C 0.048 174.951 174.900 0.005 0.000 0.982 79 G CA 0.023 45.127 45.100 0.008 0.000 0.650 79 G HN 0.338 nan 8.290 nan 0.000 0.527 80 I N 2.317 122.890 120.570 0.005 0.000 2.533 80 I HA 0.201 4.377 4.170 0.009 0.000 0.284 80 I C 1.769 177.886 176.117 -0.000 0.000 1.109 80 I CA 1.470 62.771 61.300 0.002 0.000 1.412 80 I CB 0.804 38.807 38.000 0.005 0.000 1.396 80 I HN 0.331 nan 8.210 nan 0.000 0.543 81 T N 1.706 116.257 114.554 -0.005 0.000 3.010 81 T HA 0.322 4.678 4.350 0.009 0.000 0.257 81 T C 0.802 175.493 174.700 -0.016 0.000 1.020 81 T CA -0.164 61.932 62.100 -0.006 0.000 0.938 81 T CB 0.342 69.207 68.868 -0.006 0.000 1.049 81 T HN 0.590 nan 8.240 nan 0.000 0.522 82 A N 2.993 125.799 122.820 -0.025 0.000 2.466 82 A HA 0.535 4.860 4.320 0.009 0.000 0.238 82 A C -2.281 175.275 177.584 -0.046 0.000 1.074 82 A CA -1.123 50.887 52.037 -0.046 0.000 0.774 82 A CB -0.480 18.487 19.000 -0.055 0.000 1.015 82 A HN 0.277 nan 8.150 nan 0.000 0.498 83 P HA 0.224 nan 4.420 nan 0.000 0.265 83 P C -0.882 176.396 177.300 -0.036 0.000 1.187 83 P CA 0.670 63.733 63.100 -0.062 0.000 0.766 83 P CB 0.231 31.855 31.700 -0.126 0.000 0.820 84 I N 2.836 123.412 120.570 0.010 0.000 2.466 84 I HA 0.329 4.504 4.170 0.009 0.000 0.289 84 I C -0.517 175.634 176.117 0.056 0.000 1.026 84 I CA -1.012 60.310 61.300 0.038 0.000 1.078 84 I CB 1.780 39.798 38.000 0.030 0.000 1.249 84 I HN 0.135 nan 8.210 nan 0.000 0.429 85 L N 7.827 129.091 121.223 0.068 0.000 2.307 85 L HA 0.558 4.903 4.340 0.009 0.000 0.284 85 L C -0.635 176.235 176.870 0.001 0.000 1.023 85 L CA -0.419 54.422 54.840 0.001 0.000 0.810 85 L CB 1.788 43.770 42.059 -0.128 0.000 1.231 85 L HN 0.319 nan 8.230 nan 0.000 0.423 86 V N 7.126 127.056 119.914 0.028 0.000 2.408 86 V HA 0.151 4.276 4.120 0.009 0.000 0.267 86 V C 1.168 177.285 176.094 0.039 0.000 1.047 86 V CA -0.076 62.256 62.300 0.054 0.000 0.937 86 V CB 1.057 32.944 31.823 0.108 0.000 0.999 86 V HN 0.833 nan 8.190 nan 0.000 0.472 87 L N 4.025 125.257 121.223 0.016 0.000 2.249 87 L HA 0.264 4.610 4.340 0.009 0.000 0.207 87 L C 1.669 178.578 176.870 0.065 0.000 1.090 87 L CA 0.782 55.615 54.840 -0.011 0.000 0.802 87 L CB -0.218 41.780 42.059 -0.102 0.000 0.947 87 L HN 0.780 nan 8.230 nan 0.000 0.453 88 G N 0.123 108.979 108.800 0.093 0.000 2.588 88 G HA2 0.341 4.306 3.960 0.009 0.000 0.281 88 G HA3 0.341 4.306 3.960 0.009 0.000 0.281 88 G C -2.455 172.526 174.900 0.134 0.000 1.236 88 G CA -0.828 44.336 45.100 0.106 0.000 0.969 88 G HN -0.115 nan 8.290 nan 0.000 0.504 89 P HA 0.266 nan 4.420 nan 0.000 0.272 89 P C -0.672 176.750 177.300 0.203 0.000 1.230 89 P CA -0.178 63.043 63.100 0.201 0.000 0.788 89 P CB 1.339 33.167 31.700 0.214 0.000 0.949 90 S N 1.399 117.244 115.700 0.241 0.000 2.548 90 S HA 0.566 5.042 4.470 0.009 0.000 0.286 90 S C -2.653 172.213 174.600 0.443 0.000 1.098 90 S CA -1.199 57.187 58.200 0.310 0.000 0.930 90 S CB 1.648 65.049 63.200 0.335 0.000 1.070 90 S HN 0.409 nan 8.310 nan 0.000 0.480 91 P HA 0.298 nan 4.420 nan 0.000 0.275 91 P C -2.304 175.101 177.300 0.175 0.000 1.228 91 P CA -1.514 61.721 63.100 0.227 0.000 0.786 91 P CB 0.139 31.901 31.700 0.105 0.000 0.927 92 P HA -0.170 nan 4.420 nan 0.000 0.218 92 P C 1.406 178.504 177.300 -0.337 0.000 1.146 92 P CA 1.555 64.166 63.100 -0.815 0.000 0.813 92 P CB -0.241 30.930 31.700 -0.881 0.000 0.778 93 R N -0.298 120.119 120.500 -0.138 0.000 2.249 93 R HA -0.120 4.226 4.340 0.009 0.000 0.230 93 R C 0.731 177.046 176.300 0.025 0.000 1.121 93 R CA 1.491 57.561 56.100 -0.051 0.000 0.997 93 R CB -1.131 29.155 30.300 -0.023 0.000 0.867 93 R HN 0.099 nan 8.270 nan 0.000 0.465 94 D N 0.984 121.441 120.400 0.095 0.000 2.363 94 D HA -0.025 4.621 4.640 0.009 0.000 0.220 94 D C 1.660 178.084 176.300 0.207 0.000 0.994 94 D CA 0.187 54.290 54.000 0.171 0.000 0.890 94 D CB -0.023 40.929 40.800 0.253 0.000 0.906 94 D HN 0.204 nan 8.370 nan 0.000 0.530 95 I N 1.116 121.797 120.570 0.185 0.000 2.151 95 I HA -0.294 3.881 4.170 0.009 0.000 0.243 95 I C 1.244 177.503 176.117 0.238 0.000 1.080 95 I CA 1.540 63.002 61.300 0.270 0.000 1.339 95 I CB -0.048 38.059 38.000 0.179 0.000 1.039 95 I HN -0.037 nan 8.210 nan 0.000 0.409 96 N N 0.612 119.409 118.700 0.161 0.000 2.171 96 N HA -0.091 4.654 4.740 0.009 0.000 0.184 96 N C 1.905 177.488 175.510 0.122 0.000 1.021 96 N CA 1.353 54.486 53.050 0.139 0.000 0.854 96 N CB -0.557 37.970 38.487 0.067 0.000 0.994 96 N HN 0.274 nan 8.380 nan 0.000 0.426 97 V N 1.937 121.915 119.914 0.106 0.000 2.343 97 V HA -0.182 3.944 4.120 0.009 0.000 0.247 97 V C 2.500 178.662 176.094 0.114 0.000 1.051 97 V CA 1.776 64.133 62.300 0.095 0.000 1.036 97 V CB -1.001 30.873 31.823 0.084 0.000 0.654 97 V HN 0.275 nan 8.190 nan 0.000 0.451 98 A N 0.106 123.016 122.820 0.150 0.000 1.877 98 A HA -0.115 4.211 4.320 0.009 0.000 0.216 98 A C 2.454 180.131 177.584 0.155 0.000 1.186 98 A CA 2.122 54.256 52.037 0.160 0.000 0.620 98 A CB -0.839 18.287 19.000 0.211 0.000 0.822 98 A HN 0.566 nan 8.150 nan 0.000 0.443 99 A N -0.116 122.812 122.820 0.180 0.000 1.883 99 A HA -0.201 4.125 4.320 0.009 0.000 0.217 99 A C 1.885 179.547 177.584 0.130 0.000 1.186 99 A CA 1.755 53.897 52.037 0.175 0.000 0.624 99 A CB -0.614 18.516 19.000 0.217 0.000 0.822 99 A HN 0.634 nan 8.150 nan 0.000 0.444 100 E N -0.163 120.104 120.200 0.111 0.000 2.204 100 E HA -0.102 4.253 4.350 0.009 0.000 0.195 100 E C 0.757 177.398 176.600 0.068 0.000 0.990 100 E CA 0.886 57.334 56.400 0.080 0.000 0.821 100 E CB -0.080 29.658 29.700 0.064 0.000 0.750 100 E HN 0.548 nan 8.360 nan 0.000 0.477 101 N N 1.012 119.756 118.700 0.073 0.000 2.235 101 N HA -0.039 4.706 4.740 0.009 0.000 0.209 101 N C -0.551 174.995 175.510 0.059 0.000 1.122 101 N CA 0.191 53.276 53.050 0.058 0.000 0.845 101 N CB 0.699 39.217 38.487 0.053 0.000 1.004 101 N HN 0.028 nan 8.380 nan 0.000 0.499 102 D N 0.432 120.876 120.400 0.073 0.000 2.751 102 D HA -0.156 4.489 4.640 0.009 0.000 0.233 102 D C -1.105 175.240 176.300 0.075 0.000 1.149 102 D CA 0.444 54.487 54.000 0.071 0.000 0.682 102 D CB -1.044 39.785 40.800 0.048 0.000 1.068 102 D HN -0.064 nan 8.370 nan 0.000 0.429 103 V N 0.095 120.066 119.914 0.095 0.000 2.435 103 V HA 0.806 4.932 4.120 0.009 0.000 0.290 103 V C 0.856 177.032 176.094 0.138 0.000 1.030 103 V CA -0.462 61.897 62.300 0.098 0.000 0.881 103 V CB 1.666 33.542 31.823 0.089 0.000 0.983 103 V HN 0.390 nan 8.190 nan 0.000 0.445 104 A N 5.896 128.801 122.820 0.141 0.000 2.309 104 A HA 0.834 5.159 4.320 0.009 0.000 0.298 104 A C -0.557 177.133 177.584 0.177 0.000 1.165 104 A CA -0.420 51.734 52.037 0.196 0.000 0.821 104 A CB 0.409 19.559 19.000 0.249 0.000 1.102 104 A HN 0.804 nan 8.150 nan 0.000 0.500 105 L N 1.132 122.482 121.223 0.212 0.000 2.330 105 L HA 0.549 4.894 4.340 0.009 0.000 0.271 105 L C 0.861 177.838 176.870 0.178 0.000 1.013 105 L CA -0.778 54.158 54.840 0.160 0.000 0.816 105 L CB 2.030 44.167 42.059 0.131 0.000 1.287 105 L HN 0.806 nan 8.230 nan 0.000 0.435 106 T N 0.460 115.103 114.554 0.148 0.000 2.794 106 T HA 0.511 4.866 4.350 0.009 0.000 0.296 106 T C -0.519 174.197 174.700 0.026 0.000 0.949 106 T CA -0.431 61.787 62.100 0.197 0.000 1.101 106 T CB 0.542 69.566 68.868 0.259 0.000 0.905 106 T HN 0.269 nan 8.240 nan 0.000 0.516 107 V N 6.569 126.495 119.914 0.020 0.000 2.588 107 V HA 0.633 4.758 4.120 0.009 0.000 0.304 107 V C -0.149 175.847 176.094 -0.164 0.000 1.042 107 V CA -0.828 61.279 62.300 -0.323 0.000 0.877 107 V CB 1.273 32.722 31.823 -0.622 0.000 0.996 107 V HN 1.020 nan 8.190 nan 0.000 0.425 108 F N 1.843 121.413 119.950 -0.633 0.000 3.051 108 F HA 0.566 5.098 4.527 0.009 0.000 0.341 108 F C 0.026 175.253 175.800 -0.955 0.000 1.227 108 F CA -0.434 56.930 58.000 -1.060 0.000 1.030 108 F CB 0.012 38.614 39.000 -0.663 0.000 1.381 108 F HN 0.401 nan 8.300 nan 0.000 0.507 112 W N 2.162 123.402 121.300 -0.099 0.000 2.355 112 W HA -0.163 4.503 4.660 0.011 0.000 0.309 112 W C 1.760 178.256 176.519 -0.038 0.000 1.206 112 W CA 2.266 59.562 57.345 -0.082 0.000 1.284 112 W CB -0.025 29.348 29.460 -0.144 0.000 1.145 112 W HN -0.042 nan 8.180 nan 0.000 0.502 113 V N 0.893 121.018 119.914 0.350 0.000 2.295 113 V HA -0.338 3.788 4.120 0.009 0.000 0.246 113 V C 2.019 178.127 176.094 0.024 0.000 1.049 113 V CA 2.337 64.747 62.300 0.183 0.000 1.024 113 V CB -1.043 30.807 31.823 0.045 0.000 0.648 113 V HN 0.117 nan 8.190 nan 0.000 0.447 114 D N -0.222 120.183 120.400 0.009 0.000 2.104 114 D HA -0.204 4.441 4.640 0.009 0.000 0.194 114 D C 2.214 178.492 176.300 -0.036 0.000 0.994 114 D CA 1.661 55.654 54.000 -0.012 0.000 0.830 114 D CB -0.149 40.644 40.800 -0.013 0.000 0.959 114 D HN 0.487 nan 8.370 nan 0.000 0.452 115 E N 0.629 120.769 120.200 -0.099 0.000 2.152 115 E HA -0.015 4.340 4.350 0.009 0.000 0.192 115 E C 1.862 178.345 176.600 -0.195 0.000 0.983 115 E CA 1.091 57.399 56.400 -0.155 0.000 0.818 115 E CB -0.242 29.330 29.700 -0.214 0.000 0.758 115 E HN 0.164 nan 8.360 nan 0.000 0.467 116 A N 0.610 123.259 122.820 -0.285 0.000 1.933 116 A HA -0.028 4.297 4.320 0.009 0.000 0.218 116 A C 1.391 179.052 177.584 0.128 0.000 1.175 116 A CA 0.668 52.580 52.037 -0.209 0.000 0.628 116 A CB -0.619 18.205 19.000 -0.293 0.000 0.814 116 A HN 0.290 nan 8.150 nan 0.000 0.444 120 W N 4.713 125.850 121.300 -0.270 0.000 2.223 120 W HA 0.083 4.748 4.660 0.009 0.000 0.334 120 W C 1.219 177.559 176.519 -0.299 0.000 1.334 120 W CA 0.377 57.456 57.345 -0.442 0.000 1.246 120 W CB 0.645 29.519 29.460 -0.975 0.000 1.184 120 W HN 0.241 nan 8.180 nan 0.000 0.563 121 D N 2.778 122.807 120.400 -0.618 0.000 2.363 121 D HA 0.056 4.701 4.640 0.009 0.000 0.226 121 D C 1.677 177.411 176.300 -0.943 0.000 1.020 121 D CA 0.724 54.369 54.000 -0.592 0.000 0.892 121 D CB -0.418 40.185 40.800 -0.327 0.000 0.900 121 D HN 0.777 nan 8.370 nan 0.000 0.531 122 G N -0.278 107.299 108.800 -2.038 0.000 2.179 122 G HA2 -0.343 3.622 3.960 0.009 0.000 0.260 122 G HA3 -0.343 3.622 3.960 0.009 0.000 0.260 122 G C 1.035 175.211 174.900 -1.206 0.000 0.977 122 G CA 0.952 44.827 45.100 -2.042 0.000 0.641 122 G HN 0.757 nan 8.290 nan 0.000 0.533 123 S N -1.250 114.021 115.700 -0.714 0.000 2.882 123 S HA 0.446 4.921 4.470 0.009 0.000 0.258 123 S C 1.063 175.786 174.600 0.204 0.000 1.081 123 S CA 1.140 59.274 58.200 -0.110 0.000 0.886 123 S CB -0.043 63.086 63.200 -0.118 0.000 0.855 123 S HN 1.670 nan 8.310 nan 0.000 0.467 124 S N 2.004 117.867 115.700 0.270 0.000 2.576 124 S HA 0.555 5.031 4.470 0.009 0.000 0.276 124 S C -0.372 174.518 174.600 0.484 0.000 1.339 124 S CA -0.306 58.099 58.200 0.342 0.000 1.039 124 S CB 0.746 64.099 63.200 0.256 0.000 0.902 124 S HN 0.314 nan 8.310 nan 0.000 0.516 125 T N 3.479 118.224 114.554 0.319 0.000 2.791 125 T HA 0.459 4.814 4.350 0.009 0.000 0.288 125 T C -0.281 174.571 174.700 0.253 0.000 0.999 125 T CA -0.514 61.756 62.100 0.284 0.000 0.952 125 T CB 0.901 69.893 68.868 0.206 0.000 0.938 125 T HN 0.697 nan 8.240 nan 0.000 0.444 129 H N 2.998 122.211 119.070 0.239 0.000 2.495 129 H HA 0.566 5.125 4.556 0.005 0.000 0.348 129 H C -0.694 174.805 175.328 0.285 0.000 1.113 129 H CA -0.979 55.220 56.048 0.252 0.000 1.195 129 H CB 2.420 32.447 29.762 0.442 0.000 1.521 129 H HN 0.614 nan 8.280 nan 0.000 0.509 130 I N 3.081 123.803 120.570 0.254 0.000 2.396 130 I HA -0.067 4.109 4.170 0.009 0.000 0.289 130 I C 0.739 176.674 176.117 -0.303 0.000 1.056 130 I CA -0.115 61.199 61.300 0.023 0.000 1.365 130 I CB 0.207 38.182 38.000 -0.043 0.000 1.407 130 I HN 0.416 nan 8.210 nan 0.000 0.509 131 N N 7.333 125.701 118.700 -0.553 0.000 2.422 131 N HA 0.238 4.984 4.740 0.009 0.000 0.264 131 N C -1.276 173.797 175.510 -0.728 0.000 1.063 131 N CA -0.094 52.362 53.050 -0.991 0.000 0.959 131 N CB 0.579 38.469 38.487 -0.994 0.000 1.087 131 N HN 0.276 nan 8.380 nan 0.000 0.483 132 F N 1.498 121.179 119.950 -0.449 0.000 2.405 132 F HA 0.134 4.665 4.527 0.007 0.000 0.355 132 F C 0.824 176.457 175.800 -0.278 0.000 1.121 132 F CA -0.924 56.939 58.000 -0.229 0.000 1.112 132 F CB 0.968 39.954 39.000 -0.024 0.000 1.126 132 F HN 0.355 nan 8.300 nan 0.000 0.481 133 D N 2.208 122.587 120.400 -0.034 0.000 2.352 133 D HA 0.030 4.675 4.640 0.009 0.000 0.245 133 D C 0.685 176.987 176.300 0.003 0.000 1.224 133 D CA 0.079 54.040 54.000 -0.064 0.000 0.879 133 D CB 0.894 41.651 40.800 -0.071 0.000 1.057 133 D HN 0.468 nan 8.370 nan 0.000 0.491 134 S N 2.022 117.685 115.700 -0.061 0.000 2.572 134 S HA 0.388 4.863 4.470 0.009 0.000 0.228 134 S C 1.268 175.822 174.600 -0.078 0.000 0.963 134 S CA 0.173 58.326 58.200 -0.079 0.000 0.939 134 S CB 0.465 63.579 63.200 -0.144 0.000 0.804 134 S HN 0.631 nan 8.310 nan 0.000 0.480 135 G N 0.769 109.563 108.800 -0.010 0.000 2.870 135 G HA2 -0.162 3.803 3.960 0.009 0.000 0.216 135 G HA3 -0.162 3.803 3.960 0.009 0.000 0.216 135 G C 0.492 175.520 174.900 0.213 0.000 0.973 135 G CA 0.157 45.308 45.100 0.085 0.000 0.807 135 G HN 0.323 nan 8.290 nan 0.000 0.573 136 M N 1.511 121.181 119.600 0.115 0.000 2.319 136 M HA 0.372 4.857 4.480 0.009 0.000 0.265 136 M C 2.016 178.361 176.300 0.075 0.000 1.068 136 M CA 2.201 57.570 55.300 0.114 0.000 1.118 136 M CB -0.328 32.330 32.600 0.097 0.000 1.395 136 M HN 1.423 nan 8.290 nan 0.000 0.435 137 G N 0.350 109.180 108.800 0.050 0.000 2.168 137 G HA2 -0.376 3.589 3.960 0.009 0.000 0.257 137 G HA3 -0.376 3.589 3.960 0.009 0.000 0.257 137 G C 0.936 175.841 174.900 0.009 0.000 0.997 137 G CA 0.948 46.069 45.100 0.035 0.000 0.708 137 G HN 0.573 nan 8.290 nan 0.000 0.520 138 R N -0.057 120.433 120.500 -0.017 0.000 1.950 138 R HA 0.628 4.974 4.340 0.009 0.000 0.200 138 R C 1.507 177.758 176.300 -0.081 0.000 1.476 138 R CA 0.939 57.019 56.100 -0.033 0.000 1.145 138 R CB 0.071 30.354 30.300 -0.029 0.000 0.942 138 R HN 0.821 nan 8.270 nan 0.000 0.484 139 I N -2.575 117.877 120.570 -0.197 0.000 3.108 139 I HA 0.797 4.972 4.170 0.009 0.000 0.312 139 I C -0.472 175.245 176.117 -0.667 0.000 1.095 139 I CA -0.673 60.364 61.300 -0.438 0.000 1.000 139 I CB 2.339 39.995 38.000 -0.573 0.000 1.229 139 I HN 0.556 nan 8.210 nan 0.000 0.454 140 G N 2.063 110.129 108.800 -1.223 0.000 2.515 140 G HA2 0.026 3.992 3.960 0.009 0.000 0.686 140 G HA3 0.026 3.992 3.960 0.009 0.000 0.686 140 G C -1.066 173.666 174.900 -0.281 0.000 1.274 140 G CA -0.925 43.626 45.100 -0.914 0.000 0.874 140 G HN 0.820 nan 8.290 nan 0.000 0.631 141 I N 0.610 121.058 120.570 -0.205 0.000 2.588 141 I HA 0.277 4.452 4.170 0.009 0.000 0.283 141 I C 1.684 177.913 176.117 0.186 0.000 1.119 141 I CA 0.011 61.304 61.300 -0.011 0.000 1.419 141 I CB 1.114 39.025 38.000 -0.148 0.000 1.394 141 I HN 0.675 nan 8.210 nan 0.000 0.562 142 R N 2.930 123.560 120.500 0.217 0.000 2.221 142 R HA 0.189 4.534 4.340 0.009 0.000 0.195 142 R C -0.096 176.442 176.300 0.396 0.000 0.956 142 R CA 0.169 56.424 56.100 0.259 0.000 1.064 142 R CB 0.420 30.810 30.300 0.149 0.000 1.049 142 R HN 0.532 nan 8.270 nan 0.000 0.534 143 E N 0.755 121.132 120.200 0.296 0.000 2.263 143 E HA 0.277 4.632 4.350 0.009 0.000 0.264 143 E C -0.746 175.766 176.600 -0.147 0.000 0.923 143 E CA -0.785 55.678 56.400 0.105 0.000 0.802 143 E CB 1.926 31.636 29.700 0.015 0.000 1.228 143 E HN 0.004 nan 8.360 nan 0.000 0.417 150 F N 2.265 122.163 119.950 -0.087 0.000 2.075 150 F HA 0.358 4.889 4.527 0.007 0.000 0.297 150 F C 1.334 177.084 175.800 -0.084 0.000 1.113 150 F CA 0.722 58.674 58.000 -0.079 0.000 1.218 150 F CB -0.415 38.551 39.000 -0.057 0.000 0.984 150 F HN 0.047 nan 8.300 nan 0.000 0.472 154 L N 1.997 123.007 121.223 -0.355 0.000 2.265 154 L HA 0.087 4.433 4.340 0.009 0.000 0.215 154 L C 2.450 179.147 176.870 -0.288 0.000 1.117 154 L CA 1.601 56.204 54.840 -0.396 0.000 0.782 154 L CB -0.526 41.231 42.059 -0.503 0.000 0.914 154 L HN 0.480 nan 8.230 nan 0.000 0.441 155 E N -0.031 120.040 120.200 -0.216 0.000 2.160 155 E HA -0.170 4.186 4.350 0.009 0.000 0.195 155 E C 1.993 178.507 176.600 -0.143 0.000 0.991 155 E CA 1.040 57.347 56.400 -0.154 0.000 0.810 155 E CB -0.205 29.425 29.700 -0.116 0.000 0.742 155 E HN 0.533 nan 8.360 nan 0.000 0.466 156 G N -0.093 108.617 108.800 -0.149 0.000 3.088 156 G HA2 0.217 4.182 3.960 0.009 0.000 0.212 156 G HA3 0.217 4.182 3.960 0.009 0.000 0.212 156 G C 0.422 175.216 174.900 -0.175 0.000 1.173 156 G CA 0.281 45.314 45.100 -0.112 0.000 0.779 156 G HN 0.196 nan 8.290 nan 0.000 0.540 157 A N 1.069 123.673 122.820 -0.360 0.000 3.297 157 A HA 0.617 4.942 4.320 0.009 0.000 0.304 157 A C -1.187 175.887 177.584 -0.851 0.000 0.963 157 A CA -0.858 50.687 52.037 -0.820 0.000 0.935 157 A CB 0.997 19.446 19.000 -0.919 0.000 1.093 157 A HN 0.054 nan 8.150 nan 0.000 0.480 158 P HA -0.173 nan 4.420 nan 0.000 0.223 158 P C 1.062 178.185 177.300 -0.296 0.000 1.144 158 P CA 0.994 63.917 63.100 -0.295 0.000 0.783 158 P CB -0.309 31.320 31.700 -0.118 0.000 0.771 159 F N -1.410 118.286 119.950 -0.424 0.000 2.748 159 F HA 0.202 4.734 4.527 0.008 0.000 0.299 159 F C 0.711 176.399 175.800 -0.187 0.000 1.154 159 F CA -0.412 57.338 58.000 -0.417 0.000 1.446 159 F CB -1.252 37.077 39.000 -1.117 0.000 1.112 159 F HN -0.289 nan 8.300 nan 0.000 0.584 160 L N 2.186 123.125 121.223 -0.474 0.000 2.275 160 L HA 0.416 4.761 4.340 0.009 0.000 0.288 160 L C -0.225 176.728 176.870 0.138 0.000 1.046 160 L CA -0.431 54.350 54.840 -0.098 0.000 0.805 160 L CB 1.476 43.339 42.059 -0.326 0.000 1.193 160 L HN 0.183 nan 8.230 nan 0.000 0.426 161 E N 3.855 124.227 120.200 0.286 0.000 2.224 161 E HA 0.304 4.659 4.350 0.009 0.000 0.265 161 E C -1.390 175.132 176.600 -0.131 0.000 0.878 161 E CA -1.027 55.450 56.400 0.129 0.000 0.759 161 E CB 2.280 32.017 29.700 0.063 0.000 1.164 161 E HN 0.409 nan 8.360 nan 0.000 0.414 162 L N 4.192 125.188 121.223 -0.378 0.000 2.455 162 L HA 0.128 4.474 4.340 0.009 0.000 0.272 162 L C 0.788 177.421 176.870 -0.396 0.000 1.174 162 L CA 0.948 55.325 54.840 -0.771 0.000 0.869 162 L CB 0.890 42.673 42.059 -0.460 0.000 1.130 162 L HN 0.860 nan 8.230 nan 0.000 0.474 163 E N 2.615 122.549 120.200 -0.443 0.000 2.330 163 E HA 0.311 4.666 4.350 0.009 0.000 0.200 163 E C 0.349 176.716 176.600 -0.389 0.000 0.922 163 E CA 0.470 56.678 56.400 -0.321 0.000 0.935 163 E CB 0.521 30.113 29.700 -0.181 0.000 0.917 163 E HN 0.847 nan 8.360 nan 0.000 0.491 164 G N -0.438 107.978 108.800 -0.641 0.000 2.550 164 G HA2 0.457 4.423 3.960 0.009 0.000 0.293 164 G HA3 0.457 4.423 3.960 0.009 0.000 0.293 164 G C -1.756 173.151 174.900 0.012 0.000 1.402 164 G CA -0.501 44.490 45.100 -0.181 0.000 0.784 164 G HN -0.004 nan 8.290 nan 0.000 0.482 165 V N 0.634 120.687 119.914 0.232 0.000 2.733 165 V HA 0.759 4.885 4.120 0.009 0.000 0.306 165 V C -1.064 175.096 176.094 0.110 0.000 1.084 165 V CA -0.655 61.769 62.300 0.206 0.000 0.905 165 V CB 1.337 33.288 31.823 0.213 0.000 1.010 165 V HN 1.218 nan 8.190 nan 0.000 0.424 166 Y N 1.610 121.823 120.300 -0.145 0.000 2.655 166 Y HA 0.905 5.461 4.550 0.010 0.000 0.336 166 Y C -0.569 175.107 175.900 -0.374 0.000 1.154 166 Y CA -0.791 57.018 58.100 -0.485 0.000 1.055 166 Y CB 1.997 39.869 38.460 -0.980 0.000 1.295 166 Y HN 0.565 nan 8.280 nan 0.000 0.465 167 T N -0.357 113.826 114.554 -0.619 0.000 2.804 167 T HA 0.529 4.884 4.350 0.009 0.000 0.290 167 T C -2.324 172.141 174.700 -0.391 0.000 1.099 167 T CA -0.471 61.250 62.100 -0.632 0.000 1.011 167 T CB 1.330 69.611 68.868 -0.980 0.000 1.291 167 T HN 0.962 nan 8.240 nan 0.000 0.523 168 H N -0.111 118.655 119.070 -0.507 0.000 2.865 168 H HA 0.611 5.171 4.556 0.008 0.000 0.362 168 H C -1.638 173.472 175.328 -0.363 0.000 1.114 168 H CA -0.699 55.147 56.048 -0.337 0.000 1.208 168 H CB 0.681 30.393 29.762 -0.082 0.000 1.727 168 H HN 0.393 nan 8.280 nan 0.000 0.534 169 F N 2.676 122.411 119.950 -0.359 0.000 2.394 169 F HA 0.452 4.983 4.527 0.006 0.000 0.340 169 F C 1.231 176.937 175.800 -0.156 0.000 1.105 169 F CA 0.041 57.969 58.000 -0.120 0.000 1.124 169 F CB 1.695 40.768 39.000 0.121 0.000 1.145 169 F HN 0.755 nan 8.300 nan 0.000 0.505 170 A N 1.121 124.095 122.820 0.256 0.000 2.147 170 A HA 0.082 4.408 4.320 0.009 0.000 0.211 170 A C 1.353 179.031 177.584 0.158 0.000 1.160 170 A CA 1.162 53.305 52.037 0.177 0.000 0.781 170 A CB -0.530 18.596 19.000 0.209 0.000 0.842 170 A HN 0.763 nan 8.150 nan 0.000 0.475 171 T N -5.024 109.682 114.554 0.255 0.000 3.275 171 T HA 0.493 4.848 4.350 0.009 0.000 0.298 171 T C 1.154 175.962 174.700 0.180 0.000 0.988 171 T CA 0.639 62.852 62.100 0.188 0.000 0.936 171 T CB 0.188 69.184 68.868 0.213 0.000 1.159 171 T HN 0.387 nan 8.240 nan 0.000 0.519 172 A N 2.536 125.470 122.820 0.190 0.000 2.225 172 A HA 0.007 4.332 4.320 0.009 0.000 0.215 172 A C 1.873 179.491 177.584 0.057 0.000 1.164 172 A CA 1.301 53.410 52.037 0.120 0.000 0.710 172 A CB -0.463 18.618 19.000 0.136 0.000 0.780 172 A HN 0.706 nan 8.150 nan 0.000 0.473 173 D N -0.506 119.938 120.400 0.073 0.000 2.363 173 D HA 0.060 4.705 4.640 0.009 0.000 0.214 173 D C -0.075 176.258 176.300 0.055 0.000 1.093 173 D CA -0.066 53.967 54.000 0.056 0.000 0.837 173 D CB -0.215 40.641 40.800 0.092 0.000 0.948 173 D HN 0.496 nan 8.370 nan 0.000 0.507 174 E N 0.225 120.460 120.200 0.060 0.000 2.191 174 E HA 0.238 4.593 4.350 0.009 0.000 0.278 174 E C 0.881 177.504 176.600 0.039 0.000 0.972 174 E CA -0.694 55.737 56.400 0.053 0.000 0.804 174 E CB 2.936 32.669 29.700 0.055 0.000 1.110 174 E HN -0.215 nan 8.360 nan 0.000 0.394 175 V N 1.812 121.740 119.914 0.023 0.000 2.295 175 V HA -0.227 3.898 4.120 0.009 0.000 0.246 175 V C 1.001 177.071 176.094 -0.039 0.000 1.049 175 V CA 1.789 64.065 62.300 -0.040 0.000 1.024 175 V CB -0.535 31.267 31.823 -0.035 0.000 0.648 175 V HN 0.720 nan 8.190 nan 0.000 0.447 176 E N -0.193 120.006 120.200 -0.002 0.000 2.338 176 E HA 0.074 4.429 4.350 0.009 0.000 0.272 176 E C 0.256 176.882 176.600 0.043 0.000 1.029 176 E CA 0.565 56.971 56.400 0.009 0.000 0.872 176 E CB 1.368 31.077 29.700 0.015 0.000 1.015 176 E HN 0.081 nan 8.360 nan 0.000 0.417 177 T N 2.732 117.311 114.554 0.041 0.000 3.132 177 T HA 0.144 4.499 4.350 0.009 0.000 0.274 177 T C 0.964 175.717 174.700 0.089 0.000 1.011 177 T CA 0.354 62.488 62.100 0.056 0.000 0.899 177 T CB -0.001 68.865 68.868 -0.002 0.000 1.089 177 T HN 0.460 nan 8.240 nan 0.000 0.543 178 S N 0.450 116.202 115.700 0.085 0.000 2.356 178 S HA -0.107 4.368 4.470 0.009 0.000 0.223 178 S C 1.508 176.165 174.600 0.096 0.000 1.032 178 S CA 1.074 59.318 58.200 0.074 0.000 1.005 178 S CB -0.388 62.858 63.200 0.076 0.000 0.867 178 S HN 0.659 nan 8.310 nan 0.000 0.449 179 Y N 1.097 121.423 120.300 0.044 0.000 2.242 179 Y HA -0.113 4.442 4.550 0.009 0.000 0.291 179 Y C 2.035 177.975 175.900 0.066 0.000 1.137 179 Y CA 1.243 59.374 58.100 0.052 0.000 1.181 179 Y CB -0.435 38.064 38.460 0.065 0.000 0.989 179 Y HN 0.285 nan 8.280 nan 0.000 0.527 180 F N 1.130 121.101 119.950 0.035 0.000 2.134 180 F HA -0.140 4.391 4.527 0.007 0.000 0.299 180 F C 1.249 176.935 175.800 -0.190 0.000 1.097 180 F CA 1.312 59.231 58.000 -0.135 0.000 1.264 180 F CB -0.663 38.116 39.000 -0.367 0.000 1.001 180 F HN -0.059 nan 8.300 nan 0.000 0.479 184 Y N 3.086 123.256 120.300 -0.216 0.000 2.081 184 Y HA -0.242 4.312 4.550 0.007 0.000 0.280 184 Y C 1.798 177.647 175.900 -0.085 0.000 1.163 184 Y CA 2.443 60.457 58.100 -0.143 0.000 1.135 184 Y CB -0.038 38.146 38.460 -0.460 0.000 0.970 184 Y HN 0.154 nan 8.280 nan 0.000 0.498 185 N N -0.590 118.006 118.700 -0.173 0.000 2.166 185 N HA -0.152 4.594 4.740 0.009 0.000 0.186 185 N C 1.779 177.116 175.510 -0.288 0.000 1.019 185 N CA 1.888 54.794 53.050 -0.240 0.000 0.856 185 N CB -0.749 37.666 38.487 -0.120 0.000 0.993 185 N HN 0.400 nan 8.380 nan 0.000 0.426 186 T N 0.795 115.207 114.554 -0.238 0.000 2.746 186 T HA -0.097 4.258 4.350 0.009 0.000 0.267 186 T C 1.595 176.066 174.700 -0.381 0.000 1.039 186 T CA 0.644 62.582 62.100 -0.270 0.000 1.142 186 T CB -0.344 68.410 68.868 -0.191 0.000 0.866 186 T HN 0.180 nan 8.240 nan 0.000 0.444 187 F N 1.636 121.302 119.950 -0.474 0.000 2.186 187 F HA 0.071 4.601 4.527 0.006 0.000 0.299 187 F C 1.854 177.273 175.800 -0.634 0.000 1.090 187 F CA 0.803 58.468 58.000 -0.559 0.000 1.307 187 F CB -0.508 38.225 39.000 -0.444 0.000 1.019 187 F HN 0.063 nan 8.300 nan 0.000 0.489 188 L N -0.059 120.758 121.223 -0.678 0.000 2.083 188 L HA -0.214 4.131 4.340 0.009 0.000 0.209 188 L C 2.480 178.922 176.870 -0.713 0.000 1.083 188 L CA 1.848 56.274 54.840 -0.690 0.000 0.752 188 L CB -0.795 40.946 42.059 -0.530 0.000 0.899 188 L HN 0.233 nan 8.230 nan 0.000 0.433 189 E N 0.073 119.840 120.200 -0.722 0.000 2.072 189 E HA -0.252 4.104 4.350 0.009 0.000 0.191 189 E C 2.191 177.905 176.600 -1.477 0.000 0.985 189 E CA 1.130 57.018 56.400 -0.854 0.000 0.801 189 E CB 0.094 29.381 29.700 -0.688 0.000 0.750 189 E HN 0.521 nan 8.360 nan 0.000 0.452 190 Q N 0.109 118.941 119.800 -1.614 0.000 2.119 190 Q HA -0.127 4.218 4.340 0.009 0.000 0.201 190 Q C 2.379 177.563 176.000 -1.360 0.000 0.972 190 Q CA 1.153 55.831 55.803 -1.874 0.000 0.847 190 Q CB -0.022 27.621 28.738 -1.826 0.000 0.903 190 Q HN 0.356 nan 8.270 nan 0.000 0.433 191 L N 0.589 121.076 121.223 -1.227 0.000 2.141 191 L HA -0.167 4.179 4.340 0.009 0.000 0.209 191 L C 2.624 179.188 176.870 -0.511 0.000 1.094 191 L CA 1.249 55.602 54.840 -0.812 0.000 0.763 191 L CB -0.548 41.005 42.059 -0.843 0.000 0.908 191 L HN 0.300 nan 8.230 nan 0.000 0.437 192 S N -1.063 114.306 115.700 -0.552 0.000 2.406 192 S HA -0.158 4.317 4.470 0.009 0.000 0.228 192 S C 1.709 176.169 174.600 -0.233 0.000 1.020 192 S CA 0.290 58.282 58.200 -0.347 0.000 0.965 192 S CB -0.463 62.550 63.200 -0.313 0.000 0.798 192 S HN 0.406 nan 8.310 nan 0.000 0.488 193 W N 1.178 122.241 121.300 -0.395 0.000 2.355 193 W HA 0.317 4.983 4.660 0.010 0.000 0.309 193 W C 1.385 177.562 176.519 -0.571 0.000 1.206 193 W CA -0.818 56.202 57.345 -0.541 0.000 1.284 193 W CB -1.546 27.732 29.460 -0.304 0.000 1.145 193 W HN 0.287 nan 8.180 nan 0.000 0.502 197 F N 1.343 121.332 119.950 0.064 0.000 2.804 197 F HA 0.377 4.909 4.527 0.008 0.000 0.303 197 F C 1.555 177.378 175.800 0.038 0.000 1.154 197 F CA 1.156 59.186 58.000 0.051 0.000 1.401 197 F CB 0.611 39.655 39.000 0.073 0.000 1.106 197 F HN 0.302 nan 8.300 nan 0.000 0.568 198 G N 0.358 109.257 108.800 0.165 0.000 2.137 198 G HA2 -0.223 3.742 3.960 0.009 0.000 0.237 198 G HA3 -0.223 3.742 3.960 0.009 0.000 0.237 198 G C -0.196 174.760 174.900 0.093 0.000 1.002 198 G CA 0.123 45.285 45.100 0.102 0.000 0.702 198 G HN 0.176 nan 8.290 nan 0.000 0.515 199 V N 1.131 121.115 119.914 0.116 0.000 2.347 199 V HA 0.431 4.556 4.120 0.009 0.000 0.280 199 V C 0.173 176.313 176.094 0.076 0.000 1.021 199 V CA -0.790 61.573 62.300 0.105 0.000 0.847 199 V CB 1.689 33.606 31.823 0.157 0.000 0.990 199 V HN 0.373 nan 8.190 nan 0.000 0.444 200 D N 8.023 128.456 120.400 0.055 0.000 2.358 200 D HA 0.226 4.871 4.640 0.009 0.000 0.258 200 D C -1.520 174.811 176.300 0.053 0.000 1.223 200 D CA -1.059 52.968 54.000 0.045 0.000 0.886 200 D CB 1.187 42.011 40.800 0.039 0.000 1.120 200 D HN 0.331 nan 8.370 nan 0.000 0.482 204 V N 5.713 125.565 119.914 -0.104 0.000 2.555 204 V HA 0.631 4.756 4.120 0.009 0.000 0.302 204 V C -0.909 175.165 176.094 -0.034 0.000 1.038 204 V CA -0.560 61.718 62.300 -0.036 0.000 0.887 204 V CB 2.083 33.864 31.823 -0.070 0.000 0.991 204 V HN 0.812 nan 8.190 nan 0.000 0.434 205 H N 0.320 119.325 119.070 -0.107 0.000 2.974 205 H HA 0.710 5.274 4.556 0.012 0.000 0.366 205 H C 0.106 175.393 175.328 -0.069 0.000 1.155 205 H CA -0.138 55.890 56.048 -0.033 0.000 1.186 205 H CB 2.107 31.854 29.762 -0.026 0.000 1.799 205 H HN 0.514 nan 8.280 nan 0.000 0.541 206 T N -0.654 113.943 114.554 0.072 0.000 3.051 206 T HA 0.453 4.808 4.350 0.009 0.000 0.254 206 T C 0.693 175.508 174.700 0.191 0.000 0.916 206 T CA 0.293 62.342 62.100 -0.084 0.000 0.894 206 T CB -0.037 68.772 68.868 -0.097 0.000 1.251 206 T HN 0.809 nan 8.240 nan 0.000 0.517 207 A N 3.129 126.168 122.820 0.366 0.000 2.260 207 A HA 0.703 5.029 4.320 0.009 0.000 0.308 207 A C 0.305 178.089 177.584 0.333 0.000 1.254 207 A CA -0.843 51.465 52.037 0.451 0.000 0.874 207 A CB 0.336 19.588 19.000 0.420 0.000 1.153 207 A HN 0.635 nan 8.150 nan 0.000 0.527 208 N N 1.933 120.838 118.700 0.341 0.000 2.374 208 N HA 0.158 4.903 4.740 0.009 0.000 0.284 208 N C 0.974 176.611 175.510 0.213 0.000 1.280 208 N CA 0.113 53.335 53.050 0.287 0.000 0.963 208 N CB -0.363 38.317 38.487 0.322 0.000 1.141 208 N HN 0.288 nan 8.380 nan 0.000 0.565 209 S N -0.622 115.188 115.700 0.182 0.000 2.359 209 S HA -0.186 4.289 4.470 0.009 0.000 0.223 209 S C 1.925 176.549 174.600 0.039 0.000 1.039 209 S CA 1.781 60.042 58.200 0.101 0.000 1.042 209 S CB -0.983 62.270 63.200 0.088 0.000 0.915 209 S HN 0.755 nan 8.310 nan 0.000 0.439 210 A N 1.633 124.483 122.820 0.050 0.000 1.883 210 A HA 0.028 4.353 4.320 0.009 0.000 0.217 210 A C 2.396 179.883 177.584 -0.163 0.000 1.186 210 A CA 1.971 53.975 52.037 -0.054 0.000 0.624 210 A CB -1.264 17.738 19.000 0.003 0.000 0.822 210 A HN 0.546 nan 8.150 nan 0.000 0.444 211 A N -0.597 122.218 122.820 -0.009 0.000 1.877 211 A HA -0.131 4.195 4.320 0.009 0.000 0.216 211 A C 2.510 180.115 177.584 0.035 0.000 1.186 211 A CA 2.763 54.826 52.037 0.042 0.000 0.620 211 A CB -1.468 17.715 19.000 0.305 0.000 0.822 211 A HN 0.846 nan 8.150 nan 0.000 0.443 212 T N -1.436 113.187 114.554 0.114 0.000 2.821 212 T HA -0.041 4.315 4.350 0.009 0.000 0.267 212 T C 1.705 176.496 174.700 0.151 0.000 1.046 212 T CA 1.527 63.727 62.100 0.167 0.000 1.139 212 T CB -0.483 68.510 68.868 0.208 0.000 0.871 212 T HN 0.295 nan 8.240 nan 0.000 0.454 213 L N -0.564 120.644 121.223 -0.026 0.000 2.478 213 L HA 0.240 4.585 4.340 0.009 0.000 0.223 213 L C 3.018 179.770 176.870 -0.197 0.000 1.140 213 L CA 0.662 55.400 54.840 -0.169 0.000 0.842 213 L CB -0.185 41.662 42.059 -0.354 0.000 0.953 213 L HN 0.238 nan 8.230 nan 0.000 0.452 214 R N -1.423 118.855 120.500 -0.369 0.000 2.194 214 R HA 0.227 4.572 4.340 0.009 0.000 0.194 214 R C -0.031 175.936 176.300 -0.555 0.000 0.985 214 R CA 0.133 55.824 56.100 -0.682 0.000 1.104 214 R CB 0.444 29.858 30.300 -1.476 0.000 1.092 214 R HN 0.047 nan 8.270 nan 0.000 0.555 215 F N 1.242 121.131 119.950 -0.102 0.000 2.492 215 F HA 0.353 4.885 4.527 0.007 0.000 0.327 215 F C 0.536 176.305 175.800 -0.053 0.000 1.079 215 F CA -1.292 56.631 58.000 -0.129 0.000 0.967 215 F CB 1.298 40.150 39.000 -0.246 0.000 1.169 215 F HN -0.273 nan 8.300 nan 0.000 0.472 216 Q N 0.552 120.432 119.800 0.133 0.000 2.260 216 Q HA 0.371 4.716 4.340 0.009 0.000 0.238 216 Q C 0.941 176.933 176.000 -0.013 0.000 0.948 216 Q CA 0.476 56.296 55.803 0.029 0.000 0.895 216 Q CB 1.320 30.050 28.738 -0.014 0.000 1.218 216 Q HN 0.981 nan 8.270 nan 0.000 0.470 217 G N 1.273 110.039 108.800 -0.056 0.000 2.159 217 G HA2 -0.269 3.697 3.960 0.009 0.000 0.256 217 G HA3 -0.269 3.697 3.960 0.009 0.000 0.256 217 G C 0.384 175.219 174.900 -0.108 0.000 0.977 217 G CA 0.662 45.694 45.100 -0.114 0.000 0.652 217 G HN 0.564 nan 8.290 nan 0.000 0.531 218 I N -2.101 118.490 120.570 0.035 0.000 4.240 218 I HA 0.332 4.508 4.170 0.009 0.000 0.331 218 I C 1.911 178.243 176.117 0.359 0.000 1.381 218 I CA 0.931 62.418 61.300 0.311 0.000 1.136 218 I CB -0.314 37.999 38.000 0.521 0.000 1.137 218 I HN 0.088 nan 8.210 nan 0.000 0.411 219 T N -1.797 112.836 114.554 0.131 0.000 2.904 219 T HA 0.101 4.457 4.350 0.009 0.000 0.267 219 T C 1.071 175.944 174.700 0.288 0.000 1.059 219 T CA 0.816 63.035 62.100 0.200 0.000 1.137 219 T CB -0.729 68.199 68.868 0.099 0.000 0.879 219 T HN 0.252 nan 8.240 nan 0.000 0.467 220 F N 2.328 122.365 119.950 0.146 0.000 3.239 220 F HA -0.367 4.162 4.527 0.004 0.000 0.258 220 F C 1.603 177.439 175.800 0.059 0.000 1.467 220 F CA 1.849 59.914 58.000 0.109 0.000 1.749 220 F CB -1.336 37.742 39.000 0.130 0.000 0.557 220 F HN 0.166 nan 8.300 nan 0.000 0.354 221 N N 0.633 119.464 118.700 0.218 0.000 2.392 221 N HA 0.515 5.261 4.740 0.009 0.000 0.177 221 N C -0.539 174.994 175.510 0.039 0.000 1.066 221 N CA 0.485 53.567 53.050 0.054 0.000 0.895 221 N CB 0.636 39.050 38.487 -0.122 0.000 0.988 221 N HN 0.634 nan 8.380 nan 0.000 0.457 222 A N 0.135 122.999 122.820 0.074 0.000 2.599 222 A HA 0.525 4.850 4.320 0.009 0.000 0.294 222 A C -1.280 176.487 177.584 0.304 0.000 1.055 222 A CA -0.792 51.367 52.037 0.203 0.000 0.683 222 A CB 0.656 19.821 19.000 0.275 0.000 1.278 222 A HN -0.039 nan 8.150 nan 0.000 0.412 223 V N -1.139 118.970 119.914 0.325 0.000 2.919 223 V HA 0.863 4.989 4.120 0.009 0.000 0.316 223 V C -0.354 175.935 176.094 0.325 0.000 1.077 223 V CA -1.064 61.418 62.300 0.303 0.000 0.977 223 V CB 1.794 33.768 31.823 0.251 0.000 1.039 223 V HN 0.843 nan 8.190 nan 0.000 0.441 224 R N 3.520 124.149 120.500 0.214 0.000 2.310 224 R HA 0.597 4.942 4.340 0.009 0.000 0.316 224 R C -1.322 175.067 176.300 0.148 0.000 1.004 224 R CA -0.604 55.574 56.100 0.130 0.000 0.900 224 R CB 1.320 31.582 30.300 -0.063 0.000 1.152 224 R HN 0.603 nan 8.270 nan 0.000 0.513 225 I N 2.453 123.098 120.570 0.125 0.000 2.321 225 I HA 0.265 4.440 4.170 0.009 0.000 0.291 225 I C 0.995 177.095 176.117 -0.029 0.000 0.998 225 I CA -0.034 61.301 61.300 0.059 0.000 1.227 225 I CB 1.150 39.160 38.000 0.018 0.000 1.368 225 I HN 0.747 nan 8.210 nan 0.000 0.466 226 G N 5.146 113.942 108.800 -0.006 0.000 2.534 226 G HA2 0.050 4.016 3.960 0.009 0.000 0.220 226 G HA3 0.050 4.016 3.960 0.009 0.000 0.220 226 G C 1.138 175.872 174.900 -0.276 0.000 1.699 226 G CA 0.134 45.116 45.100 -0.197 0.000 0.769 226 G HN 0.432 nan 8.290 nan 0.000 0.632 227 I N 2.048 122.630 120.570 0.019 0.000 2.264 227 I HA -0.069 4.106 4.170 0.009 0.000 0.248 227 I C 2.840 178.940 176.117 -0.027 0.000 1.111 227 I CA 1.712 63.036 61.300 0.041 0.000 1.382 227 I CB -0.129 37.818 38.000 -0.089 0.000 1.060 227 I HN 0.212 nan 8.210 nan 0.000 0.418 228 A N -0.308 122.475 122.820 -0.061 0.000 1.968 228 A HA -0.171 4.155 4.320 0.009 0.000 0.217 228 A C 2.412 179.927 177.584 -0.116 0.000 1.169 228 A CA 1.451 53.447 52.037 -0.069 0.000 0.638 228 A CB -0.722 18.245 19.000 -0.056 0.000 0.812 228 A HN 0.574 nan 8.150 nan 0.000 0.446 229 M N -1.345 118.096 119.600 -0.265 0.000 2.159 229 M HA -0.164 4.321 4.480 0.009 0.000 0.263 229 M C 1.292 177.302 176.300 -0.485 0.000 1.063 229 M CA 1.776 56.827 55.300 -0.414 0.000 1.110 229 M CB -0.230 32.002 32.600 -0.613 0.000 1.374 229 M HN 0.457 nan 8.290 nan 0.000 0.411 230 Y N 0.312 120.472 120.300 -0.232 0.000 2.583 230 Y HA 0.270 4.828 4.550 0.013 0.000 0.293 230 Y C 1.649 177.525 175.900 -0.041 0.000 1.157 230 Y CA 0.633 58.592 58.100 -0.236 0.000 1.315 230 Y CB -0.443 37.775 38.460 -0.403 0.000 1.021 230 Y HN 0.526 nan 8.280 nan 0.000 0.536 231 G N 0.238 109.069 108.800 0.051 0.000 2.130 231 G HA2 -0.224 3.742 3.960 0.009 0.000 0.216 231 G HA3 -0.224 3.742 3.960 0.009 0.000 0.216 231 G C -0.406 174.534 174.900 0.067 0.000 0.999 231 G CA -0.096 45.043 45.100 0.066 0.000 0.686 231 G HN 0.250 nan 8.290 nan 0.000 0.515 232 L N 0.188 121.437 121.223 0.044 0.000 2.354 232 L HA 0.744 5.089 4.340 0.009 0.000 0.269 232 L C 0.679 177.531 176.870 -0.029 0.000 1.005 232 L CA -1.034 53.818 54.840 0.021 0.000 0.819 232 L CB 2.093 44.163 42.059 0.019 0.000 1.311 232 L HN 0.146 nan 8.230 nan 0.000 0.423 233 S N 1.382 117.066 115.700 -0.026 0.000 2.548 233 S HA 0.242 4.718 4.470 0.009 0.000 0.277 233 S C -1.596 172.998 174.600 -0.011 0.000 1.315 233 S CA -1.141 57.040 58.200 -0.032 0.000 1.050 233 S CB 1.054 64.240 63.200 -0.023 0.000 0.918 233 S HN 0.387 nan 8.310 nan 0.000 0.497 234 P HA -0.038 nan 4.420 nan 0.000 0.217 234 P C -0.043 177.377 177.300 0.201 0.000 1.148 234 P CA 0.834 64.038 63.100 0.174 0.000 0.828 234 P CB 0.085 31.885 31.700 0.167 0.000 0.783 235 S N -3.713 112.049 115.700 0.104 0.000 2.588 235 S HA 0.286 4.761 4.470 0.009 0.000 0.269 235 S C 0.730 175.361 174.600 0.051 0.000 1.157 235 S CA -0.263 57.993 58.200 0.093 0.000 0.824 235 S CB 1.124 64.379 63.200 0.092 0.000 1.126 235 S HN -0.105 nan 8.310 nan 0.000 0.464 236 V N -0.611 119.331 119.914 0.046 0.000 2.548 236 V HA -0.043 4.082 4.120 0.009 0.000 0.249 236 V C 2.233 178.340 176.094 0.021 0.000 1.055 236 V CA 1.996 64.311 62.300 0.025 0.000 1.065 236 V CB -1.431 30.408 31.823 0.026 0.000 0.681 236 V HN 1.042 nan 8.190 nan 0.000 0.462 237 E N 2.240 122.469 120.200 0.048 0.000 2.208 237 E HA -0.164 4.192 4.350 0.009 0.000 0.193 237 E C 2.099 178.788 176.600 0.147 0.000 0.988 237 E CA 1.754 58.203 56.400 0.081 0.000 0.828 237 E CB -0.499 29.254 29.700 0.088 0.000 0.763 237 E HN 0.833 nan 8.360 nan 0.000 0.478 238 I N -1.850 118.793 120.570 0.120 0.000 3.728 238 I HA 0.181 4.357 4.170 0.009 0.000 0.307 238 I C 2.484 178.637 176.117 0.060 0.000 1.276 238 I CA -0.230 61.183 61.300 0.189 0.000 1.285 238 I CB -0.021 38.023 38.000 0.073 0.000 1.038 238 I HN -0.105 nan 8.210 nan 0.000 0.445 239 R N 2.220 122.700 120.500 -0.033 0.000 2.103 239 R HA -0.113 4.232 4.340 0.009 0.000 0.242 239 R C -0.470 175.709 176.300 -0.202 0.000 1.142 239 R CA 2.335 58.374 56.100 -0.102 0.000 0.960 239 R CB -1.371 28.884 30.300 -0.075 0.000 0.858 239 R HN 0.332 nan 8.270 nan 0.000 0.439 240 P HA -0.116 nan 4.420 nan 0.000 0.222 240 P C 0.177 177.113 177.300 -0.605 0.000 1.147 240 P CA 1.295 64.055 63.100 -0.566 0.000 0.790 240 P CB 0.034 31.200 31.700 -0.889 0.000 0.780 241 F N -1.937 117.949 119.950 -0.106 0.000 2.695 241 F HA 0.195 4.727 4.527 0.008 0.000 0.303 241 F C 1.022 176.711 175.800 -0.184 0.000 1.091 241 F CA -0.527 57.397 58.000 -0.126 0.000 1.300 241 F CB -0.306 38.620 39.000 -0.124 0.000 1.071 241 F HN -0.254 nan 8.300 nan 0.000 0.578 242 L N 3.115 124.267 121.223 -0.119 0.000 2.426 242 L HA 0.088 4.433 4.340 0.009 0.000 0.271 242 L C -0.732 175.954 176.870 -0.307 0.000 1.169 242 L CA -1.401 53.277 54.840 -0.271 0.000 0.836 242 L CB 0.386 42.248 42.059 -0.328 0.000 1.112 242 L HN -0.090 nan 8.230 nan 0.000 0.465 243 P HA -0.105 nan 4.420 nan 0.000 0.219 243 P C -0.209 176.995 177.300 -0.161 0.000 1.150 243 P CA 1.327 64.242 63.100 -0.307 0.000 0.814 243 P CB 0.113 31.483 31.700 -0.551 0.000 0.787 247 E N 3.798 124.060 120.200 0.103 0.000 2.063 247 E HA 0.295 4.650 4.350 0.009 0.000 0.265 247 E C -2.440 174.210 176.600 0.084 0.000 0.919 247 E CA -1.807 54.639 56.400 0.077 0.000 0.756 247 E CB 1.181 30.933 29.700 0.087 0.000 1.120 247 E HN 0.180 nan 8.360 nan 0.000 0.414 248 P HA -0.069 nan 4.420 nan 0.000 0.263 248 P C -0.084 177.314 177.300 0.163 0.000 1.195 248 P CA 0.283 63.470 63.100 0.145 0.000 0.762 248 P CB 1.292 33.105 31.700 0.187 0.000 0.799 249 A N 4.480 127.436 122.820 0.227 0.000 2.044 249 A HA 0.095 4.421 4.320 0.009 0.000 0.213 249 A C 0.889 178.600 177.584 0.212 0.000 1.169 249 A CA 0.495 52.682 52.037 0.250 0.000 0.724 249 A CB -0.322 18.881 19.000 0.339 0.000 0.840 249 A HN 0.548 nan 8.150 nan 0.000 0.463 250 L N 1.261 122.585 121.223 0.169 0.000 2.307 250 L HA 0.582 4.927 4.340 0.009 0.000 0.284 250 L C -0.316 176.527 176.870 -0.045 0.000 1.023 250 L CA -0.350 54.454 54.840 -0.060 0.000 0.810 250 L CB 1.881 43.715 42.059 -0.375 0.000 1.231 250 L HN 0.274 nan 8.230 nan 0.000 0.423 251 S N 4.637 120.274 115.700 -0.105 0.000 2.599 251 S HA 0.783 5.258 4.470 0.009 0.000 0.287 251 S C -1.172 173.132 174.600 -0.494 0.000 1.105 251 S CA -0.866 57.199 58.200 -0.225 0.000 0.899 251 S CB 2.092 65.257 63.200 -0.058 0.000 1.100 251 S HN 0.584 nan 8.310 nan 0.000 0.482 252 L N 2.202 122.955 121.223 -0.782 0.000 2.406 252 L HA 0.630 4.975 4.340 0.009 0.000 0.272 252 L C -1.321 174.882 176.870 -1.111 0.000 0.980 252 L CA -0.106 54.268 54.840 -0.776 0.000 0.831 252 L CB 1.329 43.134 42.059 -0.424 0.000 1.253 252 L HN 0.948 nan 8.230 nan 0.000 0.406 253 H N 2.291 120.860 119.070 -0.835 0.000 2.865 253 H HA 0.707 5.268 4.556 0.009 0.000 0.372 253 H C -0.946 173.840 175.328 -0.903 0.000 1.173 253 H CA -0.650 54.818 56.048 -0.966 0.000 1.147 253 H CB 2.447 31.361 29.762 -1.413 0.000 1.805 253 H HN 0.589 nan 8.280 nan 0.000 0.553 257 A N 2.865 125.689 122.820 0.007 0.000 1.997 257 A HA 0.370 4.696 4.320 0.009 0.000 0.212 257 A C 0.578 178.236 177.584 0.123 0.000 1.178 257 A CA 1.392 53.454 52.037 0.041 0.000 0.698 257 A CB 0.070 19.078 19.000 0.013 0.000 0.842 257 A HN 1.121 nan 8.150 nan 0.000 0.458 258 H N -2.239 116.826 119.070 -0.009 0.000 2.996 258 H HA 0.673 5.234 4.556 0.009 0.000 0.368 258 H C -1.859 173.492 175.328 0.039 0.000 1.185 258 H CA -1.319 54.738 56.048 0.016 0.000 1.160 258 H CB 1.413 31.184 29.762 0.015 0.000 1.820 258 H HN 0.137 nan 8.280 nan 0.000 0.547 259 I N 3.487 123.756 120.570 -0.501 0.000 2.607 259 I HA 0.450 4.625 4.170 0.009 0.000 0.290 259 I C -1.759 174.139 176.117 -0.365 0.000 1.129 259 I CA -0.251 60.875 61.300 -0.291 0.000 1.042 259 I CB 1.288 39.245 38.000 -0.071 0.000 1.242 259 I HN 0.785 nan 8.210 nan 0.000 0.421 260 K N 4.879 125.221 120.400 -0.096 0.000 2.536 260 K HA 0.573 4.899 4.320 0.009 0.000 0.269 260 K C -1.497 175.073 176.600 -0.051 0.000 0.965 260 K CA -1.008 55.262 56.287 -0.028 0.000 0.860 260 K CB 1.531 33.985 32.500 -0.076 0.000 1.423 260 K HN 0.493 nan 8.250 nan 0.000 0.438 261 Q N 1.328 120.929 119.800 -0.332 0.000 2.303 261 Q HA 0.340 4.685 4.340 0.009 0.000 0.257 261 Q C -1.054 174.781 176.000 -0.275 0.000 0.941 261 Q CA -0.865 54.588 55.803 -0.585 0.000 0.931 261 Q CB 1.875 30.113 28.738 -0.834 0.000 1.215 261 Q HN 0.355 nan 8.270 nan 0.000 0.437 262 V N 5.365 125.155 119.914 -0.207 0.000 2.398 262 V HA 0.324 4.449 4.120 0.009 0.000 0.286 262 V C 0.505 176.524 176.094 -0.125 0.000 1.026 262 V CA -0.684 61.547 62.300 -0.113 0.000 0.868 262 V CB 0.871 32.664 31.823 -0.049 0.000 0.982 262 V HN 0.699 nan 8.190 nan 0.000 0.443 266 D N 1.177 121.534 120.400 -0.071 0.000 2.372 266 D HA 0.503 5.149 4.640 0.009 0.000 0.243 266 D C 0.907 177.185 176.300 -0.037 0.000 1.121 266 D CA 0.744 54.717 54.000 -0.044 0.000 0.898 266 D CB 1.476 42.258 40.800 -0.031 0.000 1.202 266 D HN 0.240 nan 8.370 nan 0.000 0.428 267 G N 1.089 109.886 108.800 -0.006 0.000 2.444 267 G HA2 0.485 4.450 3.960 0.009 0.000 0.268 267 G HA3 0.485 4.450 3.960 0.009 0.000 0.268 267 G C -0.525 174.421 174.900 0.077 0.000 1.203 267 G CA -0.426 44.691 45.100 0.029 0.000 0.835 267 G HN 0.366 nan 8.290 nan 0.000 0.543 268 I N 1.170 121.828 120.570 0.147 0.000 2.418 268 I HA 0.447 4.622 4.170 0.009 0.000 0.287 268 I C 0.579 176.756 176.117 0.100 0.000 1.008 268 I CA -0.010 61.374 61.300 0.140 0.000 1.104 268 I CB 0.545 38.673 38.000 0.214 0.000 1.264 268 I HN 0.789 nan 8.210 nan 0.000 0.438 269 S N 4.549 120.258 115.700 0.015 0.000 3.795 269 S HA -0.205 4.271 4.470 0.009 0.000 0.639 269 S C -0.583 174.002 174.600 -0.024 0.000 2.014 269 S CA -0.098 58.061 58.200 -0.069 0.000 2.183 269 S CB -0.513 62.693 63.200 0.010 0.000 0.328 269 S HN 0.399 nan 8.310 nan 0.000 1.794 270 Y N 2.767 123.127 120.300 0.100 0.000 2.712 270 Y HA 0.146 4.702 4.550 0.009 0.000 0.333 270 Y C 1.667 177.614 175.900 0.078 0.000 1.225 270 Y CA 1.234 59.385 58.100 0.086 0.000 1.499 270 Y CB -0.320 38.195 38.460 0.092 0.000 1.288 270 Y HN 0.774 nan 8.280 nan 0.000 0.575 271 N N -1.196 117.654 118.700 0.249 0.000 2.741 271 N HA -0.228 4.517 4.740 0.009 0.000 0.251 271 N C -0.506 175.073 175.510 0.115 0.000 1.112 271 N CA 0.464 53.605 53.050 0.151 0.000 0.750 271 N CB -1.330 37.235 38.487 0.129 0.000 1.119 271 N HN 0.388 nan 8.380 nan 0.000 0.561 272 V N -1.395 118.587 119.914 0.113 0.000 5.578 272 V HA -0.326 3.800 4.120 0.009 0.000 0.275 272 V C 1.900 178.049 176.094 0.092 0.000 0.642 272 V CA 1.943 64.296 62.300 0.088 0.000 0.613 272 V CB -2.502 29.354 31.823 0.055 0.000 0.301 272 V HN 0.733 nan 8.190 nan 0.000 0.782 273 T N -3.353 111.278 114.554 0.128 0.000 3.055 273 T HA 0.027 4.382 4.350 0.009 0.000 0.265 273 T C 0.256 175.061 174.700 0.174 0.000 1.111 273 T CA 1.146 63.324 62.100 0.130 0.000 1.118 273 T CB 0.119 69.069 68.868 0.137 0.000 0.909 273 T HN 0.797 nan 8.240 nan 0.000 0.501 274 Y N 1.452 121.777 120.300 0.042 0.000 2.409 274 Y HA 0.645 5.201 4.550 0.009 0.000 0.343 274 Y C -0.460 175.445 175.900 0.009 0.000 0.973 274 Y CA -1.722 56.395 58.100 0.028 0.000 1.064 274 Y CB 1.375 39.856 38.460 0.036 0.000 1.207 274 Y HN -0.063 nan 8.280 nan 0.000 0.452 275 R N 3.056 123.196 120.500 -0.601 0.000 2.686 275 R HA 0.404 4.749 4.340 0.009 0.000 0.286 275 R C -0.254 175.557 176.300 -0.814 0.000 0.969 275 R CA -0.806 54.992 56.100 -0.502 0.000 0.898 275 R CB 1.895 32.043 30.300 -0.254 0.000 1.183 275 R HN 0.861 nan 8.270 nan 0.000 0.456 279 E N 1.119 121.271 120.200 -0.080 0.000 2.292 279 E HA 0.209 4.564 4.350 0.009 0.000 0.265 279 E C -0.530 175.978 176.600 -0.153 0.000 1.093 279 E CA 0.262 56.580 56.400 -0.137 0.000 0.922 279 E CB 0.316 29.919 29.700 -0.163 0.000 1.001 279 E HN 0.386 nan 8.360 nan 0.000 0.444 280 E N 3.286 123.386 120.200 -0.167 0.000 2.212 280 E HA 0.180 4.536 4.350 0.009 0.000 0.268 280 E C -1.101 175.432 176.600 -0.111 0.000 0.902 280 E CA -0.749 55.603 56.400 -0.081 0.000 0.779 280 E CB 1.094 30.680 29.700 -0.191 0.000 1.172 280 E HN 0.383 nan 8.360 nan 0.000 0.409 281 W N 3.648 125.034 121.300 0.144 0.000 2.446 281 W HA 0.158 4.824 4.660 0.009 0.000 0.316 281 W C -0.311 176.285 176.519 0.128 0.000 1.376 281 W CA -0.374 57.028 57.345 0.095 0.000 1.300 281 W CB 0.395 29.894 29.460 0.065 0.000 1.351 281 W HN 0.188 nan 8.180 nan 0.000 0.530 282 I N 4.281 125.005 120.570 0.256 0.000 2.382 282 I HA 0.416 4.591 4.170 0.009 0.000 0.286 282 I C 0.341 176.523 176.117 0.109 0.000 1.002 282 I CA -1.235 60.163 61.300 0.163 0.000 1.135 282 I CB 0.383 38.438 38.000 0.093 0.000 1.288 282 I HN 0.414 nan 8.210 nan 0.000 0.448 283 A N 5.171 128.046 122.820 0.091 0.000 2.306 283 A HA 0.857 5.182 4.320 0.009 0.000 0.330 283 A C -0.020 177.575 177.584 0.019 0.000 1.146 283 A CA -0.336 51.719 52.037 0.030 0.000 0.827 283 A CB 0.839 19.846 19.000 0.012 0.000 1.178 283 A HN 0.647 nan 8.150 nan 0.000 0.490 284 T N 1.132 115.689 114.554 0.004 0.000 2.841 284 T HA 0.591 4.947 4.350 0.009 0.000 0.283 284 T C -0.252 174.378 174.700 -0.116 0.000 1.000 284 T CA -0.328 61.753 62.100 -0.031 0.000 0.977 284 T CB 1.226 70.122 68.868 0.046 0.000 0.979 284 T HN 1.286 nan 8.240 nan 0.000 0.446 285 V N -0.259 119.481 119.914 -0.291 0.000 2.864 285 V HA 0.950 5.076 4.120 0.009 0.000 0.314 285 V C 0.127 176.018 176.094 -0.337 0.000 1.073 285 V CA -1.454 60.636 62.300 -0.350 0.000 0.956 285 V CB 1.545 33.047 31.823 -0.535 0.000 1.023 285 V HN 0.982 nan 8.190 nan 0.000 0.435 286 A N 4.440 127.135 122.820 -0.210 0.000 3.091 286 A HA 0.733 5.058 4.320 0.009 0.000 0.264 286 A C -0.196 177.301 177.584 -0.144 0.000 1.673 286 A CA -0.030 51.929 52.037 -0.130 0.000 1.362 286 A CB -1.147 17.829 19.000 -0.040 0.000 1.137 286 A HN 1.143 nan 8.150 nan 0.000 0.617 287 I N -0.143 120.295 120.570 -0.219 0.000 2.775 287 I HA 0.698 4.874 4.170 0.009 0.000 0.295 287 I C 0.012 176.157 176.117 0.046 0.000 1.287 287 I CA -0.331 60.903 61.300 -0.111 0.000 1.029 287 I CB 2.197 40.089 38.000 -0.180 0.000 1.282 287 I HN 0.473 nan 8.210 nan 0.000 0.426 288 G N 3.581 112.470 108.800 0.148 0.000 2.815 288 G HA2 0.212 4.177 3.960 0.009 0.000 0.305 288 G HA3 0.212 4.177 3.960 0.009 0.000 0.305 288 G C -0.588 174.460 174.900 0.247 0.000 1.277 288 G CA 0.031 45.266 45.100 0.224 0.000 0.795 288 G HN 0.697 nan 8.290 nan 0.000 0.528 289 Y N -1.045 119.403 120.300 0.246 0.000 2.439 289 Y HA 0.340 4.895 4.550 0.009 0.000 0.292 289 Y C 2.532 178.518 175.900 0.144 0.000 1.130 289 Y CA 1.273 59.481 58.100 0.180 0.000 1.254 289 Y CB -0.838 37.696 38.460 0.123 0.000 1.000 289 Y HN 0.392 nan 8.280 nan 0.000 0.554 290 A N 0.727 123.579 122.820 0.053 0.000 2.125 290 A HA -0.137 4.189 4.320 0.009 0.000 0.219 290 A C 1.512 179.178 177.584 0.137 0.000 1.156 290 A CA 1.638 53.739 52.037 0.107 0.000 0.671 290 A CB -0.630 18.369 19.000 -0.002 0.000 0.794 290 A HN 0.559 nan 8.150 nan 0.000 0.459 291 D N -1.559 118.931 120.400 0.149 0.000 2.339 291 D HA 0.241 4.887 4.640 0.009 0.000 0.217 291 D C 1.349 177.769 176.300 0.200 0.000 1.050 291 D CA 1.007 55.103 54.000 0.161 0.000 0.856 291 D CB 0.354 41.235 40.800 0.135 0.000 0.922 291 D HN 0.577 nan 8.370 nan 0.000 0.518 292 G N 0.806 109.741 108.800 0.225 0.000 2.176 292 G HA2 -0.230 3.735 3.960 0.009 0.000 0.232 292 G HA3 -0.230 3.735 3.960 0.009 0.000 0.232 292 G C -0.084 174.946 174.900 0.218 0.000 0.986 292 G CA -0.269 44.948 45.100 0.195 0.000 0.643 292 G HN 0.337 nan 8.290 nan 0.000 0.522 293 W N 3.210 124.566 121.300 0.094 0.000 2.360 293 W HA 0.615 5.280 4.660 0.008 0.000 0.344 293 W C 0.111 176.696 176.519 0.110 0.000 1.025 293 W CA -0.543 56.847 57.345 0.075 0.000 1.480 293 W CB -0.173 29.360 29.460 0.122 0.000 1.350 293 W HN 0.075 nan 8.180 nan 0.000 0.382 294 L N 5.156 126.275 121.223 -0.174 0.000 2.456 294 L HA 0.265 4.611 4.340 0.009 0.000 0.257 294 L C 1.845 178.678 176.870 -0.060 0.000 1.162 294 L CA -0.527 54.285 54.840 -0.047 0.000 0.808 294 L CB 0.701 42.690 42.059 -0.117 0.000 1.136 294 L HN 0.377 nan 8.230 nan 0.000 0.466 295 R N 0.476 120.981 120.500 0.009 0.000 2.152 295 R HA -0.156 4.189 4.340 0.009 0.000 0.232 295 R C 2.042 178.330 176.300 -0.020 0.000 1.117 295 R CA 1.415 57.534 56.100 0.032 0.000 0.981 295 R CB -0.310 29.986 30.300 -0.006 0.000 0.870 295 R HN 0.553 nan 8.270 nan 0.000 0.451 296 R N 0.757 121.212 120.500 -0.075 0.000 2.293 296 R HA -0.092 4.253 4.340 0.009 0.000 0.219 296 R C 1.298 177.589 176.300 -0.014 0.000 1.091 296 R CA 1.123 57.181 56.100 -0.070 0.000 1.004 296 R CB -0.362 29.867 30.300 -0.118 0.000 0.865 296 R HN 0.246 nan 8.270 nan 0.000 0.469 297 L N 1.157 122.308 121.223 -0.120 0.000 2.591 297 L HA 0.087 4.433 4.340 0.009 0.000 0.228 297 L C 0.994 177.849 176.870 -0.024 0.000 1.133 297 L CA -0.121 54.622 54.840 -0.162 0.000 0.880 297 L CB -0.106 41.542 42.059 -0.685 0.000 1.033 297 L HN 0.322 nan 8.230 nan 0.000 0.450 298 Q N 0.528 120.356 119.800 0.047 0.000 2.286 298 Q HA 0.095 4.441 4.340 0.009 0.000 0.290 298 Q C 1.216 177.310 176.000 0.156 0.000 1.049 298 Q CA 1.114 56.958 55.803 0.069 0.000 0.923 298 Q CB 0.441 29.232 28.738 0.088 0.000 1.183 298 Q HN 0.391 nan 8.270 nan 0.000 0.383 299 G N 3.451 112.295 108.800 0.072 0.000 2.217 299 G HA2 -0.328 3.637 3.960 0.009 0.000 0.246 299 G HA3 -0.328 3.637 3.960 0.009 0.000 0.246 299 G C -0.208 174.637 174.900 -0.092 0.000 0.990 299 G CA 0.029 45.187 45.100 0.096 0.000 0.627 299 G HN 0.641 nan 8.290 nan 0.000 0.522 300 F N 2.499 122.104 119.950 -0.575 0.000 2.450 300 F HA 0.543 5.076 4.527 0.009 0.000 0.339 300 F C 0.748 176.341 175.800 -0.345 0.000 1.146 300 F CA -0.447 57.048 58.000 -0.843 0.000 1.267 300 F CB 0.609 39.059 39.000 -0.915 0.000 1.178 300 F HN 0.224 nan 8.300 nan 0.000 0.585 301 E N 3.880 123.500 120.200 -0.966 0.000 2.174 301 E HA 0.442 4.798 4.350 0.009 0.000 0.282 301 E C -0.618 175.619 176.600 -0.604 0.000 0.992 301 E CA -0.820 55.215 56.400 -0.609 0.000 0.803 301 E CB 1.558 30.959 29.700 -0.498 0.000 1.090 301 E HN 0.519 nan 8.360 nan 0.000 0.396 302 V N 0.899 120.670 119.914 -0.239 0.000 3.336 302 V HA 0.517 4.642 4.120 0.009 0.000 0.314 302 V C -0.251 175.771 176.094 -0.120 0.000 1.088 302 V CA -1.005 61.223 62.300 -0.119 0.000 1.033 302 V CB 0.799 32.631 31.823 0.015 0.000 1.181 302 V HN 0.506 nan 8.190 nan 0.000 0.449 303 L N 1.451 122.623 121.223 -0.085 0.000 2.287 303 L HA 0.665 5.011 4.340 0.009 0.000 0.287 303 L C -0.995 175.846 176.870 -0.047 0.000 1.022 303 L CA -0.594 54.206 54.840 -0.066 0.000 0.814 303 L CB 1.704 43.734 42.059 -0.049 0.000 1.217 303 L HN 0.506 nan 8.230 nan 0.000 0.420 304 V N 3.151 123.037 119.914 -0.047 0.000 2.483 304 V HA 0.311 4.436 4.120 0.009 0.000 0.297 304 V C 0.061 176.129 176.094 -0.044 0.000 1.027 304 V CA -0.788 61.486 62.300 -0.043 0.000 0.855 304 V CB 1.505 33.300 31.823 -0.048 0.000 0.995 304 V HN 0.851 nan 8.190 nan 0.000 0.424 305 N N 3.702 122.380 118.700 -0.036 0.000 2.716 305 N HA -0.184 4.561 4.740 0.009 0.000 0.250 305 N C 0.591 176.083 175.510 -0.030 0.000 1.033 305 N CA 1.757 54.786 53.050 -0.034 0.000 0.727 305 N CB -0.747 37.711 38.487 -0.048 0.000 0.950 305 N HN 1.679 nan 8.380 nan 0.000 0.541 309 V N 0.104 119.946 119.914 -0.121 0.000 2.760 309 V HA 0.771 4.896 4.120 0.009 0.000 0.309 309 V C -2.649 173.387 176.094 -0.096 0.000 1.077 309 V CA -2.387 59.853 62.300 -0.099 0.000 0.910 309 V CB 2.123 33.903 31.823 -0.072 0.000 1.008 309 V HN 0.549 nan 8.190 nan 0.000 0.424 310 P HA 0.461 nan 4.420 nan 0.000 0.284 310 P C -0.278 177.003 177.300 -0.032 0.000 1.253 310 P CA -0.314 62.744 63.100 -0.070 0.000 0.800 310 P CB 1.347 33.032 31.700 -0.025 0.000 0.961 311 I N 2.896 123.436 120.570 -0.049 0.000 2.517 311 I HA 0.084 4.260 4.170 0.009 0.000 0.285 311 I C 0.771 176.845 176.117 -0.072 0.000 1.106 311 I CA -0.175 61.107 61.300 -0.029 0.000 1.402 311 I CB 0.580 38.492 38.000 -0.147 0.000 1.399 311 I HN 0.154 nan 8.210 nan 0.000 0.535 312 V N 3.403 123.239 119.914 -0.130 0.000 2.680 312 V HA 1.010 5.135 4.120 0.009 0.000 0.309 312 V C 0.277 176.247 176.094 -0.207 0.000 1.052 312 V CA -0.313 61.751 62.300 -0.393 0.000 0.908 312 V CB 0.905 32.077 31.823 -1.085 0.000 1.001 312 V HN 1.096 nan 8.190 nan 0.000 0.431 313 G N 2.917 111.668 108.800 -0.081 0.000 2.846 313 G HA2 -0.134 3.831 3.960 0.009 0.000 0.660 313 G HA3 -0.134 3.831 3.960 0.009 0.000 0.660 313 G C -0.278 174.691 174.900 0.115 0.000 1.464 313 G CA -0.527 44.629 45.100 0.094 0.000 0.891 313 G HN 1.075 nan 8.290 nan 0.000 0.552 314 R N -0.734 119.861 120.500 0.157 0.000 2.585 314 R HA 0.225 4.570 4.340 0.009 0.000 0.275 314 R C 0.828 177.265 176.300 0.230 0.000 1.018 314 R CA -0.260 55.960 56.100 0.199 0.000 1.072 314 R CB 0.409 30.872 30.300 0.272 0.000 0.953 314 R HN 0.531 nan 8.270 nan 0.000 0.419 315 V N 3.630 123.696 119.914 0.254 0.000 2.572 315 V HA 0.035 4.161 4.120 0.009 0.000 0.291 315 V C 1.266 177.613 176.094 0.421 0.000 1.039 315 V CA 0.100 62.604 62.300 0.340 0.000 1.055 315 V CB 1.056 33.075 31.823 0.327 0.000 0.969 315 V HN 0.923 nan 8.190 nan 0.000 0.482 316 T N 1.854 116.611 114.554 0.338 0.000 2.910 316 T HA 0.391 4.747 4.350 0.009 0.000 0.279 316 T C 1.092 175.708 174.700 -0.139 0.000 0.989 316 T CA -0.557 61.709 62.100 0.277 0.000 0.968 316 T CB 1.150 70.136 68.868 0.196 0.000 1.135 316 T HN 0.500 nan 8.240 nan 0.000 0.562 317 M N 0.387 119.706 119.600 -0.470 0.000 2.159 317 M HA -0.083 4.403 4.480 0.009 0.000 0.263 317 M C 0.321 176.357 176.300 -0.441 0.000 1.063 317 M CA 1.933 56.600 55.300 -1.055 0.000 1.110 317 M CB -0.170 32.115 32.600 -0.524 0.000 1.374 317 M HN 0.658 nan 8.290 nan 0.000 0.411 318 D N -1.108 119.187 120.400 -0.175 0.000 2.520 318 D HA 0.172 4.818 4.640 0.009 0.000 0.223 318 D C -0.224 176.053 176.300 -0.039 0.000 1.186 318 D CA 0.112 54.069 54.000 -0.072 0.000 0.821 318 D CB 0.709 41.483 40.800 -0.042 0.000 1.072 318 D HN 0.437 nan 8.370 nan 0.000 0.518 319 Q N 0.175 119.969 119.800 -0.009 0.000 2.418 319 Q HA 0.559 4.905 4.340 0.009 0.000 0.282 319 Q C -1.238 174.825 176.000 0.105 0.000 1.044 319 Q CA -0.959 54.825 55.803 -0.032 0.000 0.813 319 Q CB 2.933 31.650 28.738 -0.035 0.000 1.428 319 Q HN 0.086 nan 8.270 nan 0.000 0.402 320 F N -1.452 118.514 119.950 0.025 0.000 2.664 320 F HA 0.848 5.381 4.527 0.009 0.000 0.317 320 F C -1.491 174.322 175.800 0.022 0.000 1.108 320 F CA -1.362 56.667 58.000 0.050 0.000 0.957 320 F CB 1.310 40.379 39.000 0.115 0.000 1.365 320 F HN 0.356 nan 8.300 nan 0.000 0.475 321 M N 2.299 122.110 119.600 0.352 0.000 2.528 321 M HA 0.655 5.140 4.480 0.009 0.000 0.321 321 M C -1.177 175.258 176.300 0.225 0.000 1.153 321 M CA -0.479 54.930 55.300 0.182 0.000 0.951 321 M CB 2.154 34.810 32.600 0.093 0.000 1.705 321 M HN 0.557 nan 8.290 nan 0.000 0.451 322 I N 0.393 121.048 120.570 0.141 0.000 2.582 322 I HA 0.314 4.489 4.170 0.009 0.000 0.292 322 I C -0.660 175.535 176.117 0.131 0.000 1.066 322 I CA -0.688 60.688 61.300 0.127 0.000 1.053 322 I CB 2.008 40.084 38.000 0.127 0.000 1.241 322 I HN 0.618 nan 8.210 nan 0.000 0.421 323 H N 6.689 125.750 119.070 -0.014 0.000 2.705 323 H HA 0.488 5.049 4.556 0.009 0.000 0.291 323 H C -1.279 174.085 175.328 0.061 0.000 1.085 323 H CA -0.657 55.410 56.048 0.033 0.000 1.357 323 H CB 0.752 30.527 29.762 0.021 0.000 1.419 323 H HN 0.448 nan 8.280 nan 0.000 0.462 324 L N 7.154 128.469 121.223 0.153 0.000 2.325 324 L HA 0.231 4.577 4.340 0.009 0.000 0.279 324 L C -1.449 175.415 176.870 -0.010 0.000 1.054 324 L CA -2.187 52.660 54.840 0.010 0.000 0.804 324 L CB 1.686 43.772 42.059 0.046 0.000 1.200 324 L HN 0.597 nan 8.230 nan 0.000 0.436 325 P HA -0.041 nan 4.420 nan 0.000 0.218 325 P C -0.258 177.109 177.300 0.113 0.000 1.149 325 P CA 0.799 63.893 63.100 -0.011 0.000 0.817 325 P CB 0.259 31.929 31.700 -0.051 0.000 0.785 326 C N -2.285 116.993 119.300 -0.037 0.000 3.236 326 C HA 0.402 4.868 4.460 0.009 0.000 0.312 326 C C 0.087 174.630 174.990 -0.745 0.000 1.374 326 C CA -1.251 57.601 59.018 -0.277 0.000 1.455 326 C CB 1.330 28.952 27.740 -0.197 0.000 1.834 326 C HN 0.108 nan 8.230 nan 0.000 0.460 327 E N 0.872 120.238 120.200 -1.390 0.000 2.414 327 E HA 0.395 4.751 4.350 0.009 0.000 0.263 327 E C -0.440 175.789 176.600 -0.618 0.000 1.000 327 E CA 0.025 55.578 56.400 -1.411 0.000 0.914 327 E CB 0.683 29.448 29.700 -1.559 0.000 0.948 327 E HN 0.602 nan 8.360 nan 0.000 0.444 328 V N 1.513 121.172 119.914 -0.425 0.000 3.001 328 V HA 0.673 4.799 4.120 0.009 0.000 0.314 328 V C -2.620 173.359 176.094 -0.190 0.000 1.099 328 V CA -2.302 59.851 62.300 -0.244 0.000 0.989 328 V CB 1.295 33.020 31.823 -0.163 0.000 1.040 328 V HN 0.620 nan 8.190 nan 0.000 0.434 329 P HA 0.361 nan 4.420 nan 0.000 0.272 329 P C -0.375 176.892 177.300 -0.055 0.000 1.230 329 P CA -0.385 62.665 63.100 -0.083 0.000 0.788 329 P CB 0.315 31.978 31.700 -0.061 0.000 0.949 330 L N 0.936 122.142 121.223 -0.028 0.000 2.490 330 L HA 0.254 4.600 4.340 0.009 0.000 0.274 330 L C 1.730 178.598 176.870 -0.003 0.000 1.201 330 L CA 0.975 55.813 54.840 -0.003 0.000 0.869 330 L CB -0.747 41.327 42.059 0.024 0.000 1.123 330 L HN 0.848 nan 8.230 nan 0.000 0.484 331 G N 1.457 110.260 108.800 0.006 0.000 2.175 331 G HA2 -0.252 3.713 3.960 0.009 0.000 0.244 331 G HA3 -0.252 3.713 3.960 0.009 0.000 0.244 331 G C 0.451 175.360 174.900 0.016 0.000 0.982 331 G CA 0.155 45.264 45.100 0.015 0.000 0.641 331 G HN 0.593 nan 8.290 nan 0.000 0.527 335 T N 5.387 119.901 114.554 -0.067 0.000 2.771 335 T HA 0.586 4.941 4.350 0.009 0.000 0.281 335 T C 0.411 175.008 174.700 -0.173 0.000 0.982 335 T CA -0.204 61.836 62.100 -0.100 0.000 0.978 335 T CB 1.682 70.573 68.868 0.038 0.000 0.930 335 T HN 0.408 nan 8.240 nan 0.000 0.447 336 L N 3.294 124.335 121.223 -0.302 0.000 2.286 336 L HA 0.491 4.837 4.340 0.009 0.000 0.203 336 L C 0.346 177.181 176.870 -0.058 0.000 1.068 336 L CA 1.042 55.729 54.840 -0.255 0.000 0.811 336 L CB 0.065 41.694 42.059 -0.717 0.000 0.989 336 L HN 0.587 nan 8.230 nan 0.000 0.467 337 I N -0.894 119.555 120.570 -0.201 0.000 2.499 337 I HA 0.634 4.809 4.170 0.009 0.000 0.288 337 I C 0.187 176.170 176.117 -0.225 0.000 1.048 337 I CA -0.431 60.773 61.300 -0.161 0.000 1.062 337 I CB 1.593 39.526 38.000 -0.112 0.000 1.238 337 I HN 0.177 nan 8.210 nan 0.000 0.426 338 G N 4.807 113.519 108.800 -0.146 0.000 2.315 338 G HA2 0.025 3.991 3.960 0.009 0.000 0.296 338 G HA3 0.025 3.991 3.960 0.009 0.000 0.296 338 G C -1.673 173.359 174.900 0.220 0.000 1.289 338 G CA -0.996 44.167 45.100 0.105 0.000 0.996 338 G HN 0.702 nan 8.290 nan 0.000 0.487 339 R N 0.149 120.831 120.500 0.304 0.000 2.589 339 R HA 0.681 5.027 4.340 0.009 0.000 0.293 339 R C -0.840 175.545 176.300 0.141 0.000 0.963 339 R CA -0.548 55.707 56.100 0.258 0.000 0.905 339 R CB 1.181 31.607 30.300 0.210 0.000 1.144 339 R HN 0.556 nan 8.270 nan 0.000 0.459 340 Q N 2.627 122.484 119.800 0.095 0.000 2.303 340 Q HA 0.285 4.630 4.340 0.009 0.000 0.267 340 Q C 0.009 176.032 176.000 0.038 0.000 1.011 340 Q CA -0.077 55.758 55.803 0.053 0.000 0.740 340 Q CB 2.209 30.965 28.738 0.030 0.000 1.250 340 Q HN 1.041 nan 8.270 nan 0.000 0.458 341 G N 3.287 112.104 108.800 0.028 0.000 2.622 341 G HA2 -0.360 3.605 3.960 0.009 0.000 0.307 341 G HA3 -0.360 3.605 3.960 0.009 0.000 0.307 341 G C 0.268 175.182 174.900 0.023 0.000 1.226 341 G CA 0.536 45.646 45.100 0.017 0.000 0.997 341 G HN 0.700 nan 8.290 nan 0.000 0.551 342 D N 2.342 122.753 120.400 0.017 0.000 2.349 342 D HA 0.161 4.806 4.640 0.009 0.000 0.224 342 D C 0.786 177.110 176.300 0.040 0.000 1.029 342 D CA 0.796 54.809 54.000 0.021 0.000 0.879 342 D CB 0.169 40.975 40.800 0.010 0.000 0.906 342 D HN 0.452 nan 8.370 nan 0.000 0.528 343 E N 0.191 120.421 120.200 0.049 0.000 2.179 343 E HA 0.276 4.631 4.350 0.009 0.000 0.275 343 E C -0.946 175.740 176.600 0.143 0.000 0.945 343 E CA -0.691 55.747 56.400 0.064 0.000 0.792 343 E CB 2.273 31.982 29.700 0.015 0.000 1.125 343 E HN 0.149 nan 8.360 nan 0.000 0.397 344 Y N 2.358 122.654 120.300 -0.006 0.000 2.386 344 Y HA 0.430 4.985 4.550 0.009 0.000 0.334 344 Y C -1.038 174.870 175.900 0.014 0.000 1.002 344 Y CA -0.709 57.395 58.100 0.006 0.000 1.068 344 Y CB 0.975 39.442 38.460 0.012 0.000 1.203 344 Y HN 0.429 nan 8.280 nan 0.000 0.443 345 I N 6.662 126.924 120.570 -0.513 0.000 2.328 345 I HA 0.267 4.443 4.170 0.009 0.000 0.287 345 I C -0.034 175.614 176.117 -0.781 0.000 1.012 345 I CA -0.560 60.471 61.300 -0.449 0.000 1.195 345 I CB 1.384 39.297 38.000 -0.144 0.000 1.350 345 I HN 0.671 nan 8.210 nan 0.000 0.464 346 S N 4.650 119.948 115.700 -0.670 0.000 2.632 346 S HA 0.444 4.919 4.470 0.009 0.000 0.267 346 S C 1.234 175.754 174.600 -0.132 0.000 1.276 346 S CA -0.185 57.770 58.200 -0.409 0.000 0.998 346 S CB 1.870 65.011 63.200 -0.097 0.000 0.953 346 S HN 0.694 nan 8.310 nan 0.000 0.547 347 A N 1.492 124.279 122.820 -0.056 0.000 2.019 347 A HA -0.005 4.321 4.320 0.009 0.000 0.219 347 A C 2.149 179.715 177.584 -0.031 0.000 1.164 347 A CA 1.994 54.014 52.037 -0.029 0.000 0.644 347 A CB -1.723 17.274 19.000 -0.005 0.000 0.805 347 A HN 0.884 nan 8.150 nan 0.000 0.449 348 T N -0.676 113.873 114.554 -0.007 0.000 2.777 348 T HA -0.129 4.227 4.350 0.009 0.000 0.266 348 T C 1.860 176.564 174.700 0.006 0.000 1.040 348 T CA 1.446 63.550 62.100 0.006 0.000 1.141 348 T CB -0.163 68.722 68.868 0.028 0.000 0.868 348 T HN 0.731 nan 8.240 nan 0.000 0.444 349 E N 0.549 120.763 120.200 0.023 0.000 2.077 349 E HA -0.126 4.230 4.350 0.009 0.000 0.193 349 E C 2.207 178.838 176.600 0.052 0.000 0.989 349 E CA 1.006 57.460 56.400 0.089 0.000 0.800 349 E CB -0.070 29.711 29.700 0.136 0.000 0.746 349 E HN 0.248 nan 8.360 nan 0.000 0.452 350 V N 1.417 121.278 119.914 -0.087 0.000 2.287 350 V HA -0.298 3.828 4.120 0.009 0.000 0.248 350 V C 2.512 178.375 176.094 -0.384 0.000 1.053 350 V CA 1.863 63.842 62.300 -0.534 0.000 1.027 350 V CB -0.925 30.644 31.823 -0.424 0.000 0.646 350 V HN 0.450 nan 8.190 nan 0.000 0.447 351 A N -0.407 122.299 122.820 -0.190 0.000 1.883 351 A HA -0.295 4.030 4.320 0.009 0.000 0.217 351 A C 2.199 179.726 177.584 -0.095 0.000 1.186 351 A CA 2.204 54.165 52.037 -0.126 0.000 0.624 351 A CB -0.553 18.417 19.000 -0.050 0.000 0.822 351 A HN 0.618 nan 8.150 nan 0.000 0.444 352 E N -1.959 118.214 120.200 -0.045 0.000 2.072 352 E HA -0.188 4.167 4.350 0.009 0.000 0.191 352 E C 1.848 178.437 176.600 -0.017 0.000 0.985 352 E CA 1.305 57.697 56.400 -0.013 0.000 0.801 352 E CB -0.284 29.434 29.700 0.030 0.000 0.750 352 E HN 0.767 nan 8.360 nan 0.000 0.452 353 Y N 0.805 121.026 120.300 -0.132 0.000 2.224 353 Y HA -0.205 4.350 4.550 0.009 0.000 0.289 353 Y C 2.146 177.926 175.900 -0.200 0.000 1.146 353 Y CA 1.532 59.549 58.100 -0.138 0.000 1.182 353 Y CB 0.143 38.490 38.460 -0.187 0.000 0.983 353 Y HN -0.084 nan 8.280 nan 0.000 0.524 354 S N -0.606 115.002 115.700 -0.154 0.000 2.562 354 S HA 0.123 4.598 4.470 0.009 0.000 0.221 354 S C 1.278 175.774 174.600 -0.173 0.000 0.975 354 S CA 0.716 58.799 58.200 -0.196 0.000 0.918 354 S CB -0.467 62.590 63.200 -0.239 0.000 0.772 354 S HN 0.784 nan 8.310 nan 0.000 0.531 355 G N 1.598 110.308 108.800 -0.150 0.000 2.225 355 G HA2 -0.224 3.742 3.960 0.009 0.000 0.264 355 G HA3 -0.224 3.742 3.960 0.009 0.000 0.264 355 G C 0.089 174.938 174.900 -0.084 0.000 1.060 355 G CA 0.628 45.660 45.100 -0.113 0.000 0.833 355 G HN 0.557 nan 8.290 nan 0.000 0.498 356 T N -1.157 113.352 114.554 -0.075 0.000 2.590 356 T HA 0.768 5.123 4.350 0.009 0.000 0.282 356 T C -0.157 174.534 174.700 -0.015 0.000 0.989 356 T CA -0.022 62.048 62.100 -0.050 0.000 1.091 356 T CB 1.101 69.930 68.868 -0.065 0.000 1.460 356 T HN 1.211 nan 8.240 nan 0.000 0.499 357 I N 0.712 121.295 120.570 0.021 0.000 2.846 357 I HA 0.582 4.757 4.170 0.009 0.000 0.307 357 I C 1.194 177.374 176.117 0.106 0.000 1.053 357 I CA -1.156 60.199 61.300 0.091 0.000 1.050 357 I CB 1.964 40.067 38.000 0.171 0.000 1.239 357 I HN 0.706 nan 8.210 nan 0.000 0.439 358 N N 2.749 121.513 118.700 0.106 0.000 2.149 358 N HA -0.279 4.466 4.740 0.009 0.000 0.188 358 N C 1.327 176.874 175.510 0.062 0.000 1.019 358 N CA 1.800 54.873 53.050 0.039 0.000 0.857 358 N CB -1.018 37.463 38.487 -0.010 0.000 0.997 358 N HN 0.835 nan 8.380 nan 0.000 0.426 359 Y N 1.033 121.358 120.300 0.042 0.000 2.102 359 Y HA -0.205 4.350 4.550 0.008 0.000 0.280 359 Y C 2.811 178.682 175.900 -0.049 0.000 1.178 359 Y CA 1.956 60.064 58.100 0.014 0.000 1.146 359 Y CB -0.527 37.923 38.460 -0.015 0.000 0.968 359 Y HN 0.296 nan 8.280 nan 0.000 0.504 360 E N -0.024 120.257 120.200 0.134 0.000 2.107 360 E HA -0.161 4.194 4.350 0.009 0.000 0.191 360 E C 2.022 178.626 176.600 0.007 0.000 0.982 360 E CA 1.065 57.488 56.400 0.037 0.000 0.809 360 E CB -0.084 29.621 29.700 0.009 0.000 0.756 360 E HN 0.261 nan 8.360 nan 0.000 0.459 361 I N 2.272 122.838 120.570 -0.007 0.000 2.127 361 I HA -0.292 3.884 4.170 0.009 0.000 0.241 361 I C 2.681 178.794 176.117 -0.006 0.000 1.075 361 I CA 1.389 62.664 61.300 -0.041 0.000 1.334 361 I CB -1.287 36.670 38.000 -0.071 0.000 1.040 361 I HN 0.401 nan 8.210 nan 0.000 0.405 362 I N -1.748 118.826 120.570 0.006 0.000 2.353 362 I HA -0.162 4.013 4.170 0.009 0.000 0.248 362 I C 2.261 178.379 176.117 0.002 0.000 1.119 362 I CA 1.434 62.732 61.300 -0.003 0.000 1.417 362 I CB -1.204 36.809 38.000 0.021 0.000 1.078 362 I HN 0.009 nan 8.210 nan 0.000 0.421 363 T N 1.038 115.600 114.554 0.013 0.000 2.951 363 T HA -0.071 4.285 4.350 0.009 0.000 0.268 363 T C 1.749 176.483 174.700 0.057 0.000 1.073 363 T CA 1.871 63.979 62.100 0.013 0.000 1.134 363 T CB -0.444 68.397 68.868 -0.046 0.000 0.884 363 T HN 0.669 nan 8.240 nan 0.000 0.479 364 T N -0.175 114.412 114.554 0.055 0.000 3.144 364 T HA 0.339 4.695 4.350 0.009 0.000 0.249 364 T C 0.624 175.391 174.700 0.111 0.000 1.089 364 T CA -0.312 61.839 62.100 0.085 0.000 0.989 364 T CB -0.745 68.156 68.868 0.055 0.000 0.992 364 T HN 0.279 nan 8.240 nan 0.000 0.540 365 I N 3.079 123.703 120.570 0.090 0.000 2.662 365 I HA 0.066 4.241 4.170 0.009 0.000 0.285 365 I C 1.023 177.227 176.117 0.145 0.000 1.161 365 I CA -0.190 61.167 61.300 0.094 0.000 1.415 365 I CB 0.430 38.441 38.000 0.020 0.000 1.385 365 I HN 0.211 nan 8.210 nan 0.000 0.552 366 S N 4.889 120.697 115.700 0.179 0.000 2.573 366 S HA 0.080 4.555 4.470 0.009 0.000 0.277 366 S C 1.046 175.851 174.600 0.341 0.000 1.346 366 S CA -0.231 58.130 58.200 0.268 0.000 1.034 366 S CB 0.392 63.718 63.200 0.211 0.000 0.879 366 S HN 0.418 nan 8.310 nan 0.000 0.528 367 F N 2.329 122.380 119.950 0.169 0.000 2.408 367 F HA 0.041 4.574 4.527 0.009 0.000 0.300 367 F C 2.327 178.265 175.800 0.231 0.000 1.090 367 F CA 1.106 59.277 58.000 0.286 0.000 1.427 367 F CB -0.383 38.790 39.000 0.287 0.000 1.070 367 F HN 0.707 nan 8.300 nan 0.000 0.549 368 R N -0.158 120.535 120.500 0.322 0.000 2.313 368 R HA 0.123 4.468 4.340 0.009 0.000 0.199 368 R C -0.212 176.161 176.300 0.121 0.000 0.958 368 R CA 0.320 56.546 56.100 0.210 0.000 1.047 368 R CB -0.587 29.816 30.300 0.171 0.000 0.955 368 R HN 0.066 nan 8.270 nan 0.000 0.481 369 V N 3.595 123.557 119.914 0.080 0.000 2.406 369 V HA 0.277 4.402 4.120 0.009 0.000 0.272 369 V C -2.128 173.896 176.094 -0.116 0.000 1.043 369 V CA -2.280 60.011 62.300 -0.016 0.000 0.915 369 V CB 1.263 33.069 31.823 -0.030 0.000 0.988 369 V HN 0.143 nan 8.190 nan 0.000 0.466 370 P HA 0.368 nan 4.420 nan 0.000 0.272 370 P C -0.682 176.404 177.300 -0.355 0.000 1.223 370 P CA -0.546 62.352 63.100 -0.336 0.000 0.784 370 P CB 0.613 31.944 31.700 -0.615 0.000 0.923 371 R N 1.839 122.109 120.500 -0.383 0.000 2.445 371 R HA 0.558 4.904 4.340 0.009 0.000 0.308 371 R C -0.479 175.472 176.300 -0.580 0.000 0.961 371 R CA -0.397 55.398 56.100 -0.508 0.000 0.862 371 R CB 0.550 30.499 30.300 -0.586 0.000 1.144 371 R HN 0.454 nan 8.270 nan 0.000 0.447 372 I N 4.247 124.489 120.570 -0.547 0.000 2.378 372 I HA 0.363 4.538 4.170 0.009 0.000 0.291 372 I C -0.714 175.115 176.117 -0.479 0.000 0.992 372 I CA -0.661 60.427 61.300 -0.352 0.000 1.154 372 I CB 1.099 39.017 38.000 -0.136 0.000 1.315 372 I HN 0.371 nan 8.210 nan 0.000 0.448 373 F N 6.410 126.371 119.950 0.019 0.000 2.411 373 F HA 0.467 5.000 4.527 0.010 0.000 0.352 373 F C 0.101 175.920 175.800 0.031 0.000 1.123 373 F CA -0.728 57.292 58.000 0.032 0.000 1.044 373 F CB 1.175 40.190 39.000 0.025 0.000 1.135 373 F HN 0.130 nan 8.300 nan 0.000 0.461 374 I N 3.674 124.350 120.570 0.176 0.000 2.354 374 I HA 0.446 4.622 4.170 0.009 0.000 0.292 374 I C -0.321 175.856 176.117 0.100 0.000 0.989 374 I CA -0.701 60.664 61.300 0.108 0.000 1.188 374 I CB 1.465 39.511 38.000 0.078 0.000 1.342 374 I HN 0.561 nan 8.210 nan 0.000 0.457 375 R N 4.795 125.332 120.500 0.062 0.000 2.513 375 R HA 0.343 4.689 4.340 0.009 0.000 0.301 375 R C 0.098 176.396 176.300 -0.002 0.000 0.968 375 R CA -0.350 55.764 56.100 0.022 0.000 0.872 375 R CB 0.584 30.887 30.300 0.006 0.000 1.177 375 R HN 0.623 nan 8.270 nan 0.000 0.444 376 N N 2.691 121.380 118.700 -0.018 0.000 2.725 376 N HA -0.203 4.543 4.740 0.009 0.000 0.251 376 N C -0.150 175.356 175.510 -0.007 0.000 1.031 376 N CA 1.739 54.776 53.050 -0.023 0.000 0.720 376 N CB -0.939 37.526 38.487 -0.038 0.000 0.930 376 N HN 1.210 nan 8.380 nan 0.000 0.543 380 V N 0.469 120.429 119.914 0.077 0.000 3.621 380 V HA 0.544 4.670 4.120 0.009 0.000 0.263 380 V C 0.371 176.515 176.094 0.082 0.000 1.272 380 V CA 0.996 63.334 62.300 0.064 0.000 1.080 380 V CB 0.729 32.583 31.823 0.051 0.000 0.816 380 V HN 0.866 nan 8.190 nan 0.000 0.451 381 E N -0.584 119.707 120.200 0.152 0.000 2.380 381 E HA 0.618 4.974 4.350 0.009 0.000 0.281 381 E C -2.176 174.589 176.600 0.276 0.000 0.999 381 E CA -0.530 55.978 56.400 0.180 0.000 0.800 381 E CB 3.009 32.782 29.700 0.122 0.000 1.228 381 E HN 0.034 nan 8.360 nan 0.000 0.436 382 V N 4.561 124.593 119.914 0.196 0.000 2.577 382 V HA 0.496 4.622 4.120 0.009 0.000 0.303 382 V C -0.449 175.729 176.094 0.140 0.000 1.042 382 V CA -0.588 61.804 62.300 0.153 0.000 0.872 382 V CB 1.634 33.528 31.823 0.119 0.000 0.998 382 V HN 0.571 nan 8.190 nan 0.000 0.423 383 I N 4.237 124.875 120.570 0.113 0.000 2.389 383 I HA 0.446 4.621 4.170 0.009 0.000 0.288 383 I C -0.518 175.516 176.117 -0.138 0.000 0.999 383 I CA -0.431 60.877 61.300 0.014 0.000 1.129 383 I CB 1.832 39.839 38.000 0.011 0.000 1.288 383 I HN 0.534 nan 8.210 nan 0.000 0.444 384 N N 5.815 124.486 118.700 -0.049 0.000 2.626 384 N HA 0.260 5.005 4.740 0.009 0.000 0.242 384 N C 0.310 175.885 175.510 0.109 0.000 1.005 384 N CA -0.321 52.718 53.050 -0.019 0.000 0.905 384 N CB 0.512 39.041 38.487 0.071 0.000 1.128 384 N HN 0.431 nan 8.380 nan 0.000 0.512 385 Y N 1.813 122.175 120.300 0.103 0.000 2.256 385 Y HA -0.164 4.391 4.550 0.008 0.000 0.288 385 Y C 1.854 177.853 175.900 0.165 0.000 1.155 385 Y CA 0.559 58.749 58.100 0.151 0.000 1.203 385 Y CB 0.271 38.852 38.460 0.202 0.000 0.980 385 Y HN 0.477 nan 8.280 nan 0.000 0.530 386 L N 0.006 121.411 121.223 0.303 0.000 2.127 386 L HA -0.291 4.054 4.340 0.009 0.000 0.211 386 L C 1.724 178.710 176.870 0.195 0.000 1.089 386 L CA 1.047 56.024 54.840 0.228 0.000 0.757 386 L CB -0.565 41.611 42.059 0.195 0.000 0.899 386 L HN 0.349 nan 8.230 nan 0.000 0.434 387 N N -0.036 118.779 118.700 0.191 0.000 2.364 387 N HA -0.159 4.587 4.740 0.009 0.000 0.183 387 N C 1.215 176.818 175.510 0.155 0.000 1.022 387 N CA 1.101 54.250 53.050 0.165 0.000 0.883 387 N CB -0.192 38.386 38.487 0.152 0.000 0.965 387 N HN 0.387 nan 8.380 nan 0.000 0.438 388 D N 0.096 120.605 120.400 0.182 0.000 2.346 388 D HA 0.088 4.734 4.640 0.009 0.000 0.206 388 D C 1.233 177.611 176.300 0.130 0.000 1.001 388 D CA -0.028 54.068 54.000 0.160 0.000 0.871 388 D CB 0.656 41.576 40.800 0.200 0.000 0.943 388 D HN 0.396 nan 8.370 nan 0.000 0.518 389 I N 0.000 120.651 120.570 0.134 0.000 2.984 389 I HA 0.000 4.175 4.170 0.009 0.000 0.288 389 I CA 0.000 61.364 61.300 0.106 0.000 1.566 389 I CB 0.000 38.068 38.000 0.114 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494