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 2afb_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXKVVT FGEIXLRLSP PDHKRIFQTD SFDVTYGGAE ANVAAFLAQX DATA SEQUENCE GLDAYFVTKL PNNPLGDAAA GHLRKFGVKT DYIARGGNRI GIYFLEIGAS DATA SEQUENCE QRPSKVVYDR AHSAISEAKR EDFDWEKILD GARWFHFSGI TPPLGKELPL DATA SEQUENCE ILEDALKVAN EKGVTVSCDL NYRARLWTKE EAQKVXIPFX EYVDVLIANE DATA SEQUENCE EDIEKVLGIS VEGLXXXXXX XNREAYAKIA EEVTRKYNFK TVGITLRESI DATA SEQUENCE SATVNYWSVX VFENGQPHFS NRYEIHIVDR VGAGDSFAGA LIYGSLXGFD DATA SEQUENCE SQKKAEFAAA ASCLKHTIPG DFVVLSIEEI EKLASG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.141 175.328 -0.311 0.000 0.993 -4 H CA 0.000 55.935 56.048 -0.188 0.000 1.023 -4 H CB 0.000 29.766 29.762 0.007 0.000 1.292 -3 H N -0.279 118.848 119.070 0.095 0.000 2.569 -3 H HA 0.204 4.760 4.556 -0.000 0.000 0.357 -3 H C -0.566 174.635 175.328 -0.211 0.000 1.153 -3 H CA -0.703 55.298 56.048 -0.079 0.000 1.193 -3 H CB 1.554 31.210 29.762 -0.177 0.000 1.602 -3 H HN 0.646 nan 8.280 nan 0.000 0.523 -2 H N 2.248 121.267 119.070 -0.084 0.000 2.972 -2 H HA -0.005 4.551 4.556 -0.000 0.000 0.343 -2 H C -0.363 174.747 175.328 -0.363 0.000 1.054 -2 H CA 0.604 56.538 56.048 -0.189 0.000 1.412 -2 H CB 0.305 29.942 29.762 -0.208 0.000 1.385 -2 H HN 0.455 nan 8.280 nan 0.000 0.600 -1 H N 5.373 124.198 119.070 -0.409 0.000 2.638 -1 H HA 0.170 4.726 4.556 -0.000 0.000 0.317 -1 H C 0.175 175.378 175.328 -0.208 0.000 1.006 -1 H CA -0.672 55.285 56.048 -0.152 0.000 1.222 -1 H CB 0.467 30.181 29.762 -0.080 0.000 1.419 -1 H HN 0.720 nan 8.280 nan 0.000 0.489 3 V N 3.800 123.943 119.914 0.382 0.000 2.656 3 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 3 V C -0.740 175.630 176.094 0.460 0.000 1.051 3 V CA -0.796 61.730 62.300 0.377 0.000 0.893 3 V CB 1.961 33.928 31.823 0.240 0.000 0.999 3 V HN 0.531 nan 8.190 nan 0.000 0.426 4 V N 3.265 123.471 119.914 0.486 0.000 2.604 4 V HA 0.796 4.916 4.120 -0.000 0.000 0.305 4 V C 0.043 176.421 176.094 0.473 0.000 1.043 4 V CA -0.350 62.273 62.300 0.539 0.000 0.888 4 V CB 2.199 34.359 31.823 0.561 0.000 0.995 4 V HN 1.050 nan 8.190 nan 0.000 0.429 5 T N 1.338 116.165 114.554 0.456 0.000 2.906 5 T HA 0.840 5.190 4.350 -0.000 0.000 0.295 5 T C -1.348 173.634 174.700 0.471 0.000 1.075 5 T CA -0.636 61.680 62.100 0.360 0.000 1.005 5 T CB 2.206 71.321 68.868 0.412 0.000 1.136 5 T HN 0.574 nan 8.240 nan 0.000 0.498 6 F N 0.464 120.514 119.950 0.166 0.000 2.574 6 F HA 0.777 5.304 4.527 -0.000 0.000 0.313 6 F C -0.002 175.867 175.800 0.115 0.000 1.130 6 F CA 0.501 58.544 58.000 0.072 0.000 0.936 6 F CB 1.532 40.639 39.000 0.178 0.000 1.219 6 F HN 1.231 nan 8.300 nan 0.000 0.445 7 G N 4.299 112.697 108.800 -0.671 0.000 2.452 7 G HA2 0.254 4.214 3.960 -0.000 0.000 0.224 7 G HA3 0.254 4.214 3.960 -0.000 0.000 0.224 7 G C -1.851 172.894 174.900 -0.259 0.000 1.208 7 G CA -0.774 43.990 45.100 -0.561 0.000 0.946 7 G HN 0.767 nan 8.290 nan 0.000 0.481 8 E N -0.207 119.992 120.200 -0.001 0.000 2.166 8 E HA 0.675 5.025 4.350 -0.000 0.000 0.275 8 E C -0.573 176.174 176.600 0.245 0.000 0.941 8 E CA -0.736 55.725 56.400 0.102 0.000 0.784 8 E CB 1.690 31.392 29.700 0.002 0.000 1.115 8 E HN 0.550 nan 8.360 nan 0.000 0.399 12 R N 4.829 124.873 120.500 -0.760 0.000 2.338 12 R HA 0.801 5.141 4.340 -0.000 0.000 0.317 12 R C -1.642 174.160 176.300 -0.830 0.000 0.968 12 R CA -0.693 54.826 56.100 -0.969 0.000 0.849 12 R CB 1.049 30.755 30.300 -0.991 0.000 1.128 12 R HN 0.779 nan 8.270 nan 0.000 0.448 13 L N 3.947 124.624 121.223 -0.910 0.000 2.342 13 L HA 0.391 4.731 4.340 -0.000 0.000 0.276 13 L C -0.659 175.862 176.870 -0.581 0.000 0.997 13 L CA -0.601 53.750 54.840 -0.814 0.000 0.838 13 L CB 1.897 43.171 42.059 -1.309 0.000 1.224 13 L HN 0.704 nan 8.230 nan 0.000 0.416 14 S N 2.608 118.182 115.700 -0.210 0.000 2.532 14 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 14 S C -2.870 171.863 174.600 0.221 0.000 1.105 14 S CA -1.829 56.362 58.200 -0.015 0.000 1.018 14 S CB 2.097 65.229 63.200 -0.113 0.000 1.021 14 S HN 0.168 nan 8.310 nan 0.000 0.483 15 P HA 0.341 nan 4.420 nan 0.000 0.272 15 P C -2.522 174.798 177.300 0.032 0.000 1.223 15 P CA -1.230 61.964 63.100 0.156 0.000 0.784 15 P CB -0.314 31.459 31.700 0.121 0.000 0.923 16 P HA 0.088 nan 4.420 nan 0.000 0.277 16 P C -0.444 176.816 177.300 -0.066 0.000 1.240 16 P CA 0.232 63.299 63.100 -0.055 0.000 0.798 16 P CB 0.280 31.947 31.700 -0.056 0.000 0.979 17 D N 0.584 120.908 120.400 -0.127 0.000 2.800 17 D HA -0.184 4.456 4.640 -0.000 0.000 0.232 17 D C 0.136 176.420 176.300 -0.026 0.000 1.137 17 D CA 0.849 54.778 54.000 -0.117 0.000 0.718 17 D CB -1.921 38.856 40.800 -0.039 0.000 1.084 17 D HN 0.651 nan 8.370 nan 0.000 0.432 18 H N -2.722 116.354 119.070 0.011 0.000 3.080 18 H HA -0.172 4.384 4.556 -0.000 0.000 0.254 18 H C 0.556 175.897 175.328 0.022 0.000 1.179 18 H CA 1.546 57.604 56.048 0.017 0.000 1.144 18 H CB -1.505 28.267 29.762 0.015 0.000 1.261 18 H HN 0.472 nan 8.280 nan 0.000 0.333 19 K N 1.603 122.063 120.400 0.101 0.000 2.414 19 K HA 0.192 4.512 4.320 -0.000 0.000 0.272 19 K C 1.057 177.714 176.600 0.094 0.000 0.993 19 K CA -0.038 56.294 56.287 0.075 0.000 0.964 19 K CB 0.996 33.511 32.500 0.024 0.000 0.925 19 K HN 0.155 nan 8.250 nan 0.000 0.487 20 R N 1.945 122.505 120.500 0.099 0.000 2.528 20 R HA 0.157 4.497 4.340 -0.000 0.000 0.271 20 R C 1.504 177.886 176.300 0.136 0.000 1.056 20 R CA -0.427 55.746 56.100 0.121 0.000 1.117 20 R CB 0.440 30.814 30.300 0.123 0.000 1.085 20 R HN 0.585 nan 8.270 nan 0.000 0.530 21 I N 0.715 121.389 120.570 0.173 0.000 2.194 21 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 21 I C 2.125 178.329 176.117 0.145 0.000 1.093 21 I CA 1.549 62.975 61.300 0.209 0.000 1.355 21 I CB -0.248 37.873 38.000 0.202 0.000 1.046 21 I HN 0.562 nan 8.210 nan 0.000 0.413 22 F N 1.860 121.816 119.950 0.009 0.000 2.202 22 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 22 F C 2.556 178.338 175.800 -0.029 0.000 1.082 22 F CA 1.931 59.923 58.000 -0.013 0.000 1.313 22 F CB -0.296 38.698 39.000 -0.010 0.000 1.024 22 F HN 0.247 nan 8.300 nan 0.000 0.495 23 Q N -1.150 118.639 119.800 -0.018 0.000 2.356 23 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 23 Q C 0.470 176.379 176.000 -0.152 0.000 0.901 23 Q CA 0.372 56.104 55.803 -0.119 0.000 0.938 23 Q CB -0.234 28.518 28.738 0.023 0.000 1.081 23 Q HN 0.227 nan 8.270 nan 0.000 0.517 24 T N 1.906 116.358 114.554 -0.170 0.000 2.837 24 T HA 0.072 4.422 4.350 -0.000 0.000 0.285 24 T C 0.306 174.831 174.700 -0.292 0.000 0.984 24 T CA -0.355 61.611 62.100 -0.223 0.000 1.049 24 T CB 1.251 69.961 68.868 -0.263 0.000 0.947 24 T HN 0.383 nan 8.240 nan 0.000 0.472 25 D N 2.288 122.544 120.400 -0.240 0.000 2.349 25 D HA 0.071 4.711 4.640 -0.000 0.000 0.215 25 D C 0.544 176.688 176.300 -0.260 0.000 1.016 25 D CA -0.073 53.793 54.000 -0.222 0.000 0.870 25 D CB 0.089 40.801 40.800 -0.147 0.000 0.917 25 D HN 0.448 nan 8.370 nan 0.000 0.524 26 S N -1.413 114.080 115.700 -0.346 0.000 2.625 26 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 26 S C -1.452 172.854 174.600 -0.490 0.000 1.161 26 S CA -1.039 56.953 58.200 -0.347 0.000 0.820 26 S CB 1.058 64.162 63.200 -0.160 0.000 1.137 26 S HN -0.064 nan 8.310 nan 0.000 0.470 27 F N 1.138 121.059 119.950 -0.048 0.000 2.518 27 F HA 0.449 4.976 4.527 -0.000 0.000 0.323 27 F C -0.074 175.661 175.800 -0.109 0.000 1.129 27 F CA -0.886 57.070 58.000 -0.073 0.000 0.920 27 F CB 1.553 40.506 39.000 -0.079 0.000 1.160 27 F HN 0.530 nan 8.300 nan 0.000 0.440 28 D N 2.249 122.696 120.400 0.080 0.000 2.455 28 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 28 D C -0.341 175.888 176.300 -0.119 0.000 1.138 28 D CA 0.385 54.364 54.000 -0.035 0.000 0.877 28 D CB 1.627 42.389 40.800 -0.063 0.000 1.187 28 D HN 0.104 nan 8.370 nan 0.000 0.451 29 V N 2.018 121.828 119.914 -0.173 0.000 2.495 29 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 29 V C 0.504 176.362 176.094 -0.393 0.000 1.031 29 V CA -0.223 61.890 62.300 -0.312 0.000 0.871 29 V CB 1.975 33.658 31.823 -0.232 0.000 0.988 29 V HN 0.642 nan 8.190 nan 0.000 0.432 30 T N 3.527 117.701 114.554 -0.632 0.000 2.711 30 T HA 0.670 5.020 4.350 -0.000 0.000 0.302 30 T C -2.174 171.880 174.700 -1.076 0.000 1.373 30 T CA -0.334 61.326 62.100 -0.733 0.000 1.000 30 T CB 1.494 70.062 68.868 -0.500 0.000 1.483 30 T HN 0.389 nan 8.240 nan 0.000 0.499 31 Y N -0.293 119.526 120.300 -0.801 0.000 2.406 31 Y HA 0.711 5.261 4.550 -0.000 0.000 0.340 31 Y C 0.665 176.274 175.900 -0.486 0.000 0.975 31 Y CA -0.238 57.546 58.100 -0.528 0.000 1.056 31 Y CB 2.515 40.725 38.460 -0.416 0.000 1.210 31 Y HN 0.998 nan 8.280 nan 0.000 0.448 32 G N 0.051 108.801 108.800 -0.083 0.000 2.554 32 G HA2 0.666 4.626 3.960 -0.000 0.000 0.306 32 G HA3 0.666 4.626 3.960 -0.000 0.000 0.306 32 G C -1.029 173.954 174.900 0.138 0.000 1.320 32 G CA -0.405 44.709 45.100 0.023 0.000 0.800 32 G HN 1.024 nan 8.290 nan 0.000 0.481 33 G N -2.339 106.539 108.800 0.130 0.000 2.384 33 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 33 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 33 G C 0.613 175.542 174.900 0.048 0.000 1.582 33 G CA 0.801 45.943 45.100 0.069 0.000 0.875 33 G HN 1.783 nan 8.290 nan 0.000 0.628 34 A N 0.571 123.411 122.820 0.034 0.000 1.869 34 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 34 A C 1.999 179.623 177.584 0.066 0.000 1.203 34 A CA 2.702 54.767 52.037 0.048 0.000 0.638 34 A CB -0.560 18.469 19.000 0.047 0.000 0.831 34 A HN 0.800 nan 8.150 nan 0.000 0.450 35 E N -0.128 120.139 120.200 0.112 0.000 2.208 35 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 35 E C 2.103 178.704 176.600 0.002 0.000 0.988 35 E CA 0.964 57.482 56.400 0.197 0.000 0.828 35 E CB -0.392 29.504 29.700 0.327 0.000 0.763 35 E HN 0.597 nan 8.360 nan 0.000 0.478 36 A N 1.499 124.116 122.820 -0.338 0.000 1.898 36 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 36 A C 1.743 179.027 177.584 -0.499 0.000 1.181 36 A CA 1.513 53.027 52.037 -0.871 0.000 0.620 36 A CB -0.434 18.048 19.000 -0.863 0.000 0.819 36 A HN 0.139 nan 8.150 nan 0.000 0.442 37 N N 0.273 118.846 118.700 -0.210 0.000 2.166 37 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 37 N C 1.643 177.002 175.510 -0.251 0.000 1.019 37 N CA 1.523 54.445 53.050 -0.214 0.000 0.856 37 N CB -0.621 37.890 38.487 0.040 0.000 0.993 37 N HN 0.283 nan 8.380 nan 0.000 0.426 38 V N 1.508 121.324 119.914 -0.165 0.000 2.307 38 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 38 V C 2.444 178.464 176.094 -0.124 0.000 1.045 38 V CA 1.756 63.965 62.300 -0.152 0.000 1.024 38 V CB -1.033 30.670 31.823 -0.200 0.000 0.651 38 V HN 0.292 nan 8.190 nan 0.000 0.449 39 A N 0.052 122.788 122.820 -0.140 0.000 1.940 39 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 39 A C 2.394 179.844 177.584 -0.224 0.000 1.176 39 A CA 2.180 54.156 52.037 -0.101 0.000 0.631 39 A CB -0.741 18.242 19.000 -0.027 0.000 0.814 39 A HN 0.582 nan 8.150 nan 0.000 0.446 40 A N -1.489 121.039 122.820 -0.488 0.000 1.930 40 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 40 A C 1.997 179.395 177.584 -0.310 0.000 1.175 40 A CA 1.406 53.072 52.037 -0.619 0.000 0.627 40 A CB -0.635 17.390 19.000 -1.625 0.000 0.815 40 A HN 0.620 nan 8.150 nan 0.000 0.443 41 F N 0.741 120.494 119.950 -0.327 0.000 2.075 41 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 41 F C 1.921 177.599 175.800 -0.203 0.000 1.113 41 F CA 1.908 59.779 58.000 -0.216 0.000 1.218 41 F CB -0.357 38.526 39.000 -0.195 0.000 0.984 41 F HN 0.141 nan 8.300 nan 0.000 0.472 42 L N -0.041 121.207 121.223 0.041 0.000 2.079 42 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 42 L C 2.761 179.545 176.870 -0.143 0.000 1.081 42 L CA 1.210 56.030 54.840 -0.033 0.000 0.752 42 L CB -1.251 40.813 42.059 0.010 0.000 0.896 42 L HN 0.269 nan 8.230 nan 0.000 0.433 43 A N -1.120 121.617 122.820 -0.139 0.000 1.902 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 43 A C 1.578 179.060 177.584 -0.170 0.000 1.181 43 A CA 0.922 52.883 52.037 -0.126 0.000 0.623 43 A CB -0.263 18.682 19.000 -0.093 0.000 0.818 43 A HN 0.317 nan 8.150 nan 0.000 0.443 47 L N -0.006 121.038 121.223 -0.298 0.000 2.440 47 L HA 0.572 4.912 4.340 -0.000 0.000 0.262 47 L C -0.566 176.242 176.870 -0.103 0.000 1.072 47 L CA -1.038 53.668 54.840 -0.222 0.000 0.798 47 L CB 0.949 42.989 42.059 -0.031 0.000 1.307 47 L HN -0.131 nan 8.230 nan 0.000 0.475 48 D N 1.558 121.987 120.400 0.048 0.000 2.500 48 D HA 0.380 5.020 4.640 -0.000 0.000 0.219 48 D C -0.238 176.143 176.300 0.135 0.000 1.137 48 D CA 0.032 54.103 54.000 0.120 0.000 0.946 48 D CB 1.266 42.239 40.800 0.288 0.000 1.022 48 D HN 0.483 nan 8.370 nan 0.000 0.518 49 A N 2.824 125.653 122.820 0.014 0.000 2.260 49 A HA 0.497 4.817 4.320 -0.000 0.000 0.308 49 A C -0.956 176.648 177.584 0.033 0.000 1.254 49 A CA -0.464 51.633 52.037 0.099 0.000 0.874 49 A CB 0.291 19.312 19.000 0.035 0.000 1.153 49 A HN 0.335 nan 8.150 nan 0.000 0.527 50 Y N 1.100 121.546 120.300 0.244 0.000 2.377 50 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 50 Y C -0.451 175.685 175.900 0.394 0.000 1.011 50 Y CA -0.852 57.424 58.100 0.293 0.000 1.093 50 Y CB 1.686 40.376 38.460 0.383 0.000 1.201 50 Y HN 0.643 nan 8.280 nan 0.000 0.455 51 F N 3.391 123.540 119.950 0.331 0.000 2.427 51 F HA 0.705 5.232 4.527 0.000 0.000 0.346 51 F C -1.104 174.909 175.800 0.355 0.000 1.120 51 F CA -1.444 56.731 58.000 0.293 0.000 1.033 51 F CB 0.832 39.941 39.000 0.181 0.000 1.126 51 F HN 0.185 nan 8.300 nan 0.000 0.462 52 V N 5.963 125.775 119.914 -0.169 0.000 2.398 52 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 52 V C -0.012 175.831 176.094 -0.419 0.000 1.026 52 V CA -0.159 62.100 62.300 -0.069 0.000 0.868 52 V CB 1.088 33.017 31.823 0.176 0.000 0.982 52 V HN 0.978 nan 8.190 nan 0.000 0.443 53 T N 3.843 118.308 114.554 -0.148 0.000 2.658 53 T HA 0.428 4.778 4.350 -0.000 0.000 0.305 53 T C -1.787 173.083 174.700 0.284 0.000 1.551 53 T CA -0.680 61.376 62.100 -0.074 0.000 0.985 53 T CB 1.886 70.568 68.868 -0.309 0.000 1.731 53 T HN 0.668 nan 8.240 nan 0.000 0.486 54 K N 1.690 122.233 120.400 0.239 0.000 2.397 54 K HA 0.794 5.113 4.320 -0.000 0.000 0.253 54 K C -1.543 175.133 176.600 0.127 0.000 0.932 54 K CA -0.682 55.714 56.287 0.181 0.000 0.795 54 K CB 1.079 33.685 32.500 0.177 0.000 1.159 54 K HN 0.487 nan 8.250 nan 0.000 0.424 55 L N 4.567 125.849 121.223 0.098 0.000 2.371 55 L HA 0.604 4.944 4.340 -0.000 0.000 0.262 55 L C -2.303 174.602 176.870 0.059 0.000 1.006 55 L CA -2.400 52.492 54.840 0.086 0.000 0.818 55 L CB 2.386 44.498 42.059 0.088 0.000 1.354 55 L HN 0.599 nan 8.230 nan 0.000 0.415 56 P HA 0.062 nan 4.420 nan 0.000 0.274 56 P C -1.153 176.165 177.300 0.030 0.000 1.231 56 P CA -0.479 62.645 63.100 0.040 0.000 0.790 56 P CB 0.571 32.298 31.700 0.045 0.000 0.951 57 N N 2.763 121.476 118.700 0.022 0.000 2.819 57 N HA 0.045 4.785 4.740 -0.000 0.000 0.284 57 N C 0.097 175.617 175.510 0.017 0.000 1.196 57 N CA 0.389 53.449 53.050 0.016 0.000 1.114 57 N CB -0.806 37.688 38.487 0.011 0.000 1.437 57 N HN 0.537 nan 8.380 nan 0.000 0.518 58 N N -0.540 118.171 118.700 0.019 0.000 2.853 58 N HA 0.436 5.176 4.740 -0.000 0.000 0.258 58 N C -2.679 172.840 175.510 0.016 0.000 1.444 58 N CA -1.591 51.471 53.050 0.020 0.000 0.837 58 N CB 0.951 39.454 38.487 0.027 0.000 1.489 58 N HN -0.208 nan 8.380 nan 0.000 0.529 59 P HA -0.004 nan 4.420 nan 0.000 0.219 59 P C 1.150 178.456 177.300 0.010 0.000 1.146 59 P CA 1.073 64.180 63.100 0.013 0.000 0.808 59 P CB 0.229 31.942 31.700 0.021 0.000 0.779 60 L N -1.377 119.866 121.223 0.033 0.000 2.072 60 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 60 L C 2.691 179.555 176.870 -0.010 0.000 1.079 60 L CA 1.786 56.663 54.840 0.061 0.000 0.752 60 L CB -1.609 40.515 42.059 0.110 0.000 0.906 60 L HN 0.034 nan 8.230 nan 0.000 0.436 61 G N -0.348 108.455 108.800 0.006 0.000 2.440 61 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 61 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 61 G C 1.145 176.016 174.900 -0.048 0.000 1.154 61 G CA 0.945 46.041 45.100 -0.007 0.000 0.767 61 G HN 0.289 nan 8.290 nan 0.000 0.552 62 D N 1.059 121.434 120.400 -0.042 0.000 2.123 62 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 62 D C 2.811 179.046 176.300 -0.107 0.000 0.992 62 D CA 1.336 55.309 54.000 -0.046 0.000 0.833 62 D CB -0.515 40.271 40.800 -0.024 0.000 0.954 62 D HN 0.317 nan 8.370 nan 0.000 0.455 63 A N 0.999 123.709 122.820 -0.183 0.000 1.898 63 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 63 A C 2.325 179.534 177.584 -0.625 0.000 1.181 63 A CA 2.217 54.063 52.037 -0.318 0.000 0.620 63 A CB -0.780 18.051 19.000 -0.282 0.000 0.819 63 A HN 0.232 nan 8.150 nan 0.000 0.442 64 A N -0.051 122.262 122.820 -0.846 0.000 1.908 64 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 64 A C 2.509 180.005 177.584 -0.147 0.000 1.181 64 A CA 2.265 53.892 52.037 -0.683 0.000 0.627 64 A CB -1.042 17.777 19.000 -0.301 0.000 0.818 64 A HN 1.080 nan 8.150 nan 0.000 0.445 65 A N -0.691 122.087 122.820 -0.070 0.000 1.933 65 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 65 A C 2.376 179.986 177.584 0.044 0.000 1.175 65 A CA 1.877 53.937 52.037 0.038 0.000 0.628 65 A CB -1.256 17.764 19.000 0.035 0.000 0.814 65 A HN 0.740 nan 8.150 nan 0.000 0.444 66 G N -1.718 107.084 108.800 0.003 0.000 2.421 66 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 66 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 66 G C 1.442 176.409 174.900 0.112 0.000 1.143 66 G CA 1.239 46.362 45.100 0.039 0.000 0.784 66 G HN 0.735 nan 8.290 nan 0.000 0.541 67 H N 0.368 119.439 119.070 0.003 0.000 2.357 67 H HA 0.113 4.669 4.556 -0.000 0.000 0.301 67 H C 2.466 177.963 175.328 0.282 0.000 1.082 67 H CA 1.268 57.391 56.048 0.125 0.000 1.342 67 H CB -0.194 29.579 29.762 0.019 0.000 1.389 67 H HN 0.260 nan 8.280 nan 0.000 0.511 68 L N -0.139 121.216 121.223 0.220 0.000 2.017 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 68 L C 2.778 179.729 176.870 0.135 0.000 1.073 68 L CA 1.604 56.557 54.840 0.188 0.000 0.745 68 L CB -0.331 41.836 42.059 0.180 0.000 0.894 68 L HN 0.259 nan 8.230 nan 0.000 0.432 69 R N -0.099 120.465 120.500 0.107 0.000 2.096 69 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 69 R C 2.323 178.661 176.300 0.063 0.000 1.127 69 R CA 1.395 57.532 56.100 0.063 0.000 0.968 69 R CB -0.297 30.026 30.300 0.039 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.440 70 K N 0.387 120.844 120.400 0.095 0.000 2.074 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 70 K C 1.250 177.831 176.600 -0.031 0.000 1.048 70 K CA 1.514 57.823 56.287 0.036 0.000 0.926 70 K CB -0.090 32.455 32.500 0.075 0.000 0.713 70 K HN 0.057 nan 8.250 nan 0.000 0.444 71 F N -0.045 119.854 119.950 -0.084 0.000 2.811 71 F HA 0.179 4.706 4.527 0.000 0.000 0.301 71 F C 1.528 177.257 175.800 -0.118 0.000 1.151 71 F CA 0.959 58.898 58.000 -0.101 0.000 1.412 71 F CB 0.644 39.578 39.000 -0.110 0.000 1.113 71 F HN 0.416 nan 8.300 nan 0.000 0.579 72 G N -0.253 108.574 108.800 0.045 0.000 2.176 72 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 72 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 72 G C 0.071 174.951 174.900 -0.033 0.000 0.986 72 G CA -0.031 45.062 45.100 -0.011 0.000 0.643 72 G HN 0.090 nan 8.290 nan 0.000 0.522 73 V N 2.124 122.026 119.914 -0.021 0.000 2.614 73 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 73 V C 0.864 176.921 176.094 -0.061 0.000 1.049 73 V CA -0.084 62.187 62.300 -0.047 0.000 1.038 73 V CB 1.317 33.122 31.823 -0.030 0.000 0.980 73 V HN 0.311 nan 8.190 nan 0.000 0.481 74 K N 2.837 123.129 120.400 -0.181 0.000 2.249 74 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 74 K C 0.628 177.196 176.600 -0.053 0.000 1.033 74 K CA -0.104 56.032 56.287 -0.252 0.000 0.946 74 K CB 0.897 32.955 32.500 -0.738 0.000 1.005 74 K HN 0.838 nan 8.250 nan 0.000 0.469 75 T N -1.927 112.627 114.554 0.001 0.000 3.174 75 T HA 0.074 4.424 4.350 -0.000 0.000 0.269 75 T C 0.397 175.126 174.700 0.048 0.000 1.017 75 T CA -0.317 61.835 62.100 0.086 0.000 0.899 75 T CB -0.037 68.883 68.868 0.087 0.000 1.077 75 T HN 0.339 nan 8.240 nan 0.000 0.552 76 D N 1.574 121.947 120.400 -0.045 0.000 2.182 76 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 76 D C 0.439 176.661 176.300 -0.131 0.000 0.986 76 D CA 1.346 55.242 54.000 -0.173 0.000 0.847 76 D CB -0.297 40.256 40.800 -0.412 0.000 0.942 76 D HN 0.564 nan 8.370 nan 0.000 0.467 77 Y N -0.012 120.393 120.300 0.175 0.000 2.571 77 Y HA 0.339 4.889 4.550 -0.000 0.000 0.275 77 Y C 0.412 176.379 175.900 0.112 0.000 1.179 77 Y CA -0.815 57.344 58.100 0.099 0.000 1.242 77 Y CB -0.467 38.033 38.460 0.067 0.000 1.126 77 Y HN -0.102 nan 8.280 nan 0.000 0.524 78 I N 1.549 122.245 120.570 0.209 0.000 2.436 78 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 78 I C 0.648 176.837 176.117 0.119 0.000 1.083 78 I CA -0.538 60.866 61.300 0.173 0.000 1.372 78 I CB 0.401 38.491 38.000 0.149 0.000 1.408 78 I HN 0.139 nan 8.210 nan 0.000 0.516 79 A N 8.325 131.209 122.820 0.107 0.000 2.407 79 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 79 A C -0.017 177.568 177.584 0.002 0.000 1.082 79 A CA -0.408 51.611 52.037 -0.030 0.000 0.785 79 A CB 0.336 19.187 19.000 -0.248 0.000 1.020 79 A HN 0.626 nan 8.150 nan 0.000 0.489 80 R N 0.727 121.215 120.500 -0.020 0.000 2.562 80 R HA 0.794 5.134 4.340 -0.000 0.000 0.298 80 R C 0.149 176.439 176.300 -0.015 0.000 0.961 80 R CA 0.151 56.251 56.100 -0.001 0.000 0.881 80 R CB 1.178 31.481 30.300 0.006 0.000 1.159 80 R HN 1.532 nan 8.270 nan 0.000 0.450 81 G N -0.475 108.326 108.800 0.001 0.000 2.359 81 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 81 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 81 G C -0.340 174.569 174.900 0.015 0.000 1.300 81 G CA 0.451 45.549 45.100 -0.002 0.000 0.888 81 G HN 0.851 nan 8.290 nan 0.000 0.541 82 G N -0.668 108.142 108.800 0.016 0.000 2.741 82 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.222 82 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.222 82 G C 0.490 175.410 174.900 0.034 0.000 1.364 82 G CA 0.721 45.839 45.100 0.031 0.000 0.866 82 G HN 1.376 nan 8.290 nan 0.000 0.555 83 N N 0.482 119.208 118.700 0.044 0.000 2.454 83 N HA 0.101 4.841 4.740 -0.000 0.000 0.177 83 N C 1.163 176.703 175.510 0.049 0.000 1.049 83 N CA 1.529 54.604 53.050 0.042 0.000 0.887 83 N CB 0.331 38.842 38.487 0.040 0.000 1.095 83 N HN 0.960 nan 8.380 nan 0.000 0.446 84 R N -0.458 120.080 120.500 0.063 0.000 2.710 84 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 84 R C -1.353 174.992 176.300 0.074 0.000 1.021 84 R CA -0.639 55.502 56.100 0.067 0.000 0.889 84 R CB 1.068 31.414 30.300 0.077 0.000 1.243 84 R HN -0.136 nan 8.270 nan 0.000 0.464 85 I N 1.460 122.075 120.570 0.075 0.000 2.472 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 85 I C 0.506 176.671 176.117 0.080 0.000 1.016 85 I CA -0.232 61.120 61.300 0.086 0.000 1.348 85 I CB 1.441 39.502 38.000 0.102 0.000 1.417 85 I HN 0.890 nan 8.210 nan 0.000 0.521 86 G N 7.233 116.085 108.800 0.086 0.000 2.527 86 G HA2 0.453 4.413 3.960 -0.000 0.000 0.248 86 G HA3 0.453 4.413 3.960 -0.000 0.000 0.248 86 G C -0.647 174.295 174.900 0.069 0.000 1.231 86 G CA -0.376 44.773 45.100 0.083 0.000 0.838 86 G HN 0.587 nan 8.290 nan 0.000 0.570 87 I N 0.395 121.001 120.570 0.060 0.000 2.730 87 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 87 I C -1.125 175.026 176.117 0.056 0.000 1.089 87 I CA -1.054 60.215 61.300 -0.053 0.000 1.041 87 I CB 2.558 40.435 38.000 -0.205 0.000 1.235 87 I HN 0.658 nan 8.210 nan 0.000 0.423 88 Y N 2.904 123.022 120.300 -0.303 0.000 2.492 88 Y HA 0.725 5.275 4.550 -0.000 0.000 0.346 88 Y C -1.875 173.704 175.900 -0.535 0.000 0.997 88 Y CA -1.768 56.143 58.100 -0.315 0.000 1.025 88 Y CB 0.977 39.274 38.460 -0.272 0.000 1.263 88 Y HN 0.236 nan 8.280 nan 0.000 0.454 89 F N 4.203 123.985 119.950 -0.279 0.000 2.420 89 F HA 0.609 5.136 4.527 -0.000 0.000 0.342 89 F C -0.585 175.050 175.800 -0.275 0.000 1.113 89 F CA -0.806 56.954 58.000 -0.400 0.000 1.059 89 F CB 1.777 40.573 39.000 -0.340 0.000 1.128 89 F HN 0.549 nan 8.300 nan 0.000 0.475 90 L N 3.380 124.515 121.223 -0.146 0.000 2.376 90 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 90 L C -0.883 175.989 176.870 0.004 0.000 0.987 90 L CA -0.320 54.484 54.840 -0.061 0.000 0.828 90 L CB 1.633 43.615 42.059 -0.128 0.000 1.249 90 L HN 0.570 nan 8.230 nan 0.000 0.409 91 E N 5.902 126.131 120.200 0.047 0.000 2.115 91 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 91 E C -0.790 175.855 176.600 0.075 0.000 0.987 91 E CA -0.362 56.084 56.400 0.076 0.000 0.797 91 E CB 1.516 31.266 29.700 0.083 0.000 1.086 91 E HN 0.554 nan 8.360 nan 0.000 0.397 92 I N 3.132 123.757 120.570 0.092 0.000 2.396 92 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 92 I C 1.046 177.301 176.117 0.230 0.000 1.056 92 I CA -0.142 61.234 61.300 0.127 0.000 1.365 92 I CB 0.814 38.863 38.000 0.082 0.000 1.407 92 I HN 0.525 nan 8.210 nan 0.000 0.509 93 G N 4.579 113.460 108.800 0.135 0.000 2.563 93 G HA2 0.735 4.695 3.960 -0.000 0.000 0.283 93 G HA3 0.735 4.695 3.960 -0.000 0.000 0.283 93 G C -0.885 173.983 174.900 -0.052 0.000 1.309 93 G CA -0.333 44.802 45.100 0.058 0.000 1.022 93 G HN 0.800 nan 8.290 nan 0.000 0.501 94 A N -1.309 121.425 122.820 -0.143 0.000 2.540 94 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 94 A C 0.269 177.776 177.584 -0.128 0.000 1.056 94 A CA 0.721 52.614 52.037 -0.240 0.000 0.700 94 A CB 0.887 19.564 19.000 -0.537 0.000 1.280 94 A HN 2.345 nan 8.150 nan 0.000 0.398 95 S N 0.408 116.050 115.700 -0.097 0.000 4.054 95 S HA -0.343 4.127 4.470 -0.000 0.000 0.618 95 S C 1.411 175.987 174.600 -0.040 0.000 2.026 95 S CA 2.523 60.685 58.200 -0.064 0.000 4.205 95 S CB -1.128 62.035 63.200 -0.061 0.000 0.233 95 S HN 1.199 nan 8.310 nan 0.000 0.612 96 Q N 1.088 120.870 119.800 -0.029 0.000 2.488 96 Q HA 0.241 4.581 4.340 -0.000 0.000 0.211 96 Q C 1.162 177.156 176.000 -0.011 0.000 0.967 96 Q CA 0.837 56.632 55.803 -0.014 0.000 0.926 96 Q CB -0.079 28.654 28.738 -0.009 0.000 0.992 96 Q HN 0.427 nan 8.270 nan 0.000 0.506 97 R N 2.078 122.566 120.500 -0.021 0.000 2.205 97 R HA 0.186 4.526 4.340 -0.000 0.000 0.342 97 R C -2.432 173.867 176.300 -0.002 0.000 1.058 97 R CA -1.996 54.097 56.100 -0.011 0.000 0.904 97 R CB 0.529 30.818 30.300 -0.017 0.000 1.089 97 R HN -0.020 nan 8.270 nan 0.000 0.471 98 P HA 0.034 nan 4.420 nan 0.000 0.272 98 P C -0.642 176.678 177.300 0.034 0.000 1.240 98 P CA -0.230 62.885 63.100 0.025 0.000 0.791 98 P CB 0.833 32.552 31.700 0.032 0.000 0.978 99 S N 0.461 116.187 115.700 0.043 0.000 2.568 99 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 99 S C 0.275 174.901 174.600 0.044 0.000 1.338 99 S CA 0.108 58.339 58.200 0.051 0.000 1.045 99 S CB -0.084 63.148 63.200 0.054 0.000 0.873 99 S HN 0.409 nan 8.310 nan 0.000 0.516 100 K N 1.859 122.284 120.400 0.041 0.000 2.443 100 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 100 K C -1.831 174.776 176.600 0.011 0.000 0.933 100 K CA -0.618 55.685 56.287 0.028 0.000 0.792 100 K CB 1.278 33.796 32.500 0.029 0.000 1.185 100 K HN 0.391 nan 8.250 nan 0.000 0.425 101 V N 3.897 123.794 119.914 -0.029 0.000 2.448 101 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 101 V C -0.591 175.412 176.094 -0.153 0.000 1.025 101 V CA -0.945 61.274 62.300 -0.135 0.000 0.859 101 V CB 1.665 33.279 31.823 -0.347 0.000 0.988 101 V HN 0.528 nan 8.190 nan 0.000 0.431 102 V N 5.486 125.339 119.914 -0.102 0.000 2.328 102 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 102 V C -0.635 175.445 176.094 -0.023 0.000 1.021 102 V CA -0.688 61.591 62.300 -0.036 0.000 0.838 102 V CB 0.723 32.535 31.823 -0.018 0.000 0.999 102 V HN 0.698 nan 8.190 nan 0.000 0.447 103 Y N 2.515 122.902 120.300 0.145 0.000 2.304 103 Y HA 0.439 4.989 4.550 -0.000 0.000 0.327 103 Y C 0.668 176.655 175.900 0.144 0.000 1.209 103 Y CA -0.421 57.758 58.100 0.132 0.000 1.299 103 Y CB 0.968 39.446 38.460 0.030 0.000 1.249 103 Y HN 0.609 nan 8.280 nan 0.000 0.519 104 D N 1.534 122.122 120.400 0.314 0.000 2.849 104 D HA 0.152 4.792 4.640 -0.000 0.000 0.314 104 D C 0.415 176.814 176.300 0.164 0.000 1.210 104 D CA -0.304 53.832 54.000 0.228 0.000 0.756 104 D CB 0.187 41.158 40.800 0.285 0.000 1.222 104 D HN 0.716 nan 8.370 nan 0.000 0.521 105 R N -0.095 120.484 120.500 0.133 0.000 2.335 105 R HA 0.525 4.865 4.340 -0.000 0.000 0.210 105 R C 0.669 176.972 176.300 0.003 0.000 0.892 105 R CA -0.292 55.851 56.100 0.071 0.000 1.048 105 R CB 0.383 30.709 30.300 0.045 0.000 1.067 105 R HN 0.086 nan 8.270 nan 0.000 0.524 106 A N 2.317 125.117 122.820 -0.034 0.000 2.498 106 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 106 A C -0.257 177.245 177.584 -0.136 0.000 1.068 106 A CA 0.282 52.190 52.037 -0.215 0.000 0.766 106 A CB -0.309 18.491 19.000 -0.334 0.000 1.003 106 A HN 0.649 nan 8.150 nan 0.000 0.497 107 H N -0.167 118.921 119.070 0.029 0.000 3.109 107 H HA -0.172 4.384 4.556 -0.000 0.000 0.245 107 H C 0.711 176.062 175.328 0.038 0.000 1.187 107 H CA 0.792 56.860 56.048 0.033 0.000 1.136 107 H CB -2.428 27.355 29.762 0.035 0.000 1.243 107 H HN 1.037 nan 8.280 nan 0.000 0.328 108 S N -0.335 115.422 115.700 0.095 0.000 2.576 108 S HA 0.501 4.971 4.470 -0.000 0.000 0.272 108 S C 1.719 176.370 174.600 0.083 0.000 1.352 108 S CA -0.015 58.236 58.200 0.084 0.000 1.021 108 S CB 1.871 65.107 63.200 0.060 0.000 0.887 108 S HN 0.445 nan 8.310 nan 0.000 0.542 109 A N 1.620 124.489 122.820 0.082 0.000 1.908 109 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 109 A C 2.008 179.648 177.584 0.092 0.000 1.181 109 A CA 1.669 53.753 52.037 0.079 0.000 0.627 109 A CB -0.968 18.075 19.000 0.072 0.000 0.818 109 A HN 0.971 nan 8.150 nan 0.000 0.445 110 I N 0.558 121.186 120.570 0.096 0.000 2.315 110 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 110 I C 2.649 178.826 176.117 0.099 0.000 1.117 110 I CA 2.049 63.419 61.300 0.116 0.000 1.404 110 I CB -0.308 37.730 38.000 0.064 0.000 1.071 110 I HN 0.414 nan 8.210 nan 0.000 0.419 111 S N -0.113 115.621 115.700 0.056 0.000 2.400 111 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 111 S C 1.640 176.279 174.600 0.064 0.000 1.025 111 S CA 1.501 59.721 58.200 0.033 0.000 0.993 111 S CB -0.722 62.471 63.200 -0.013 0.000 0.808 111 S HN 0.682 nan 8.310 nan 0.000 0.478 112 E N 1.256 121.506 120.200 0.084 0.000 2.465 112 E HA 0.443 4.793 4.350 -0.000 0.000 0.195 112 E C 0.456 177.113 176.600 0.095 0.000 1.028 112 E CA -0.017 56.435 56.400 0.088 0.000 0.899 112 E CB 0.459 30.211 29.700 0.087 0.000 1.032 112 E HN 0.677 nan 8.360 nan 0.000 0.468 113 A N 1.895 124.795 122.820 0.133 0.000 2.483 113 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 113 A C 0.331 178.009 177.584 0.156 0.000 1.070 113 A CA 0.144 52.276 52.037 0.158 0.000 0.770 113 A CB 0.456 19.651 19.000 0.324 0.000 1.008 113 A HN -0.063 nan 8.150 nan 0.000 0.497 114 K N 0.983 121.435 120.400 0.087 0.000 2.166 114 K HA 0.325 4.645 4.320 -0.000 0.000 0.245 114 K C 0.866 177.530 176.600 0.106 0.000 0.967 114 K CA -0.757 55.575 56.287 0.074 0.000 0.863 114 K CB 1.478 33.985 32.500 0.011 0.000 1.107 114 K HN 0.729 nan 8.250 nan 0.000 0.436 115 R N 1.421 121.994 120.500 0.122 0.000 2.127 115 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 115 R C 2.131 178.485 176.300 0.090 0.000 1.134 115 R CA 2.067 58.267 56.100 0.166 0.000 0.975 115 R CB -0.158 30.216 30.300 0.124 0.000 0.865 115 R HN 0.837 nan 8.270 nan 0.000 0.447 116 E N 1.238 121.434 120.200 -0.006 0.000 2.418 116 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 116 E C 1.142 177.624 176.600 -0.196 0.000 1.026 116 E CA 1.142 57.499 56.400 -0.072 0.000 0.862 116 E CB -0.380 29.285 29.700 -0.059 0.000 0.799 116 E HN 0.306 nan 8.360 nan 0.000 0.518 117 D N -0.909 119.289 120.400 -0.337 0.000 2.310 117 D HA 0.044 4.684 4.640 -0.000 0.000 0.212 117 D C -0.493 175.197 176.300 -1.018 0.000 0.965 117 D CA 0.604 54.174 54.000 -0.717 0.000 0.879 117 D CB -0.033 40.188 40.800 -0.965 0.000 0.921 117 D HN 0.484 nan 8.370 nan 0.000 0.510 118 F N 0.133 119.917 119.950 -0.278 0.000 2.539 118 F HA 0.229 4.756 4.527 -0.000 0.000 0.318 118 F C 0.037 175.426 175.800 -0.685 0.000 1.135 118 F CA -1.437 56.195 58.000 -0.613 0.000 0.915 118 F CB 1.614 40.008 39.000 -1.011 0.000 1.176 118 F HN -0.407 nan 8.300 nan 0.000 0.440 119 D N 2.618 122.739 120.400 -0.464 0.000 2.485 119 D HA 0.145 4.785 4.640 -0.000 0.000 0.229 119 D C 0.228 176.289 176.300 -0.398 0.000 1.101 119 D CA -0.351 53.452 54.000 -0.328 0.000 0.906 119 D CB 0.358 41.035 40.800 -0.204 0.000 1.019 119 D HN 0.556 nan 8.370 nan 0.000 0.516 120 W N 1.839 123.033 121.300 -0.175 0.000 2.436 120 W HA -0.037 4.623 4.660 -0.000 0.000 0.284 120 W C 2.035 178.396 176.519 -0.264 0.000 1.225 120 W CA -0.139 57.041 57.345 -0.275 0.000 1.271 120 W CB 0.369 29.636 29.460 -0.322 0.000 1.114 120 W HN 0.354 nan 8.180 nan 0.000 0.559 121 E N 0.369 120.567 120.200 -0.004 0.000 2.110 121 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 121 E C 2.087 178.633 176.600 -0.090 0.000 0.988 121 E CA 1.444 57.816 56.400 -0.047 0.000 0.804 121 E CB -0.506 29.172 29.700 -0.037 0.000 0.745 121 E HN 0.186 nan 8.360 nan 0.000 0.458 122 K N 0.755 121.072 120.400 -0.139 0.000 2.044 122 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 122 K C 2.312 178.729 176.600 -0.305 0.000 1.049 122 K CA 0.624 56.820 56.287 -0.152 0.000 0.945 122 K CB -0.672 31.758 32.500 -0.116 0.000 0.724 122 K HN 0.138 nan 8.250 nan 0.000 0.440 123 I N 0.823 121.046 120.570 -0.577 0.000 2.118 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 123 I C 2.243 178.088 176.117 -0.454 0.000 1.070 123 I CA 1.799 62.496 61.300 -1.005 0.000 1.327 123 I CB -0.178 37.312 38.000 -0.851 0.000 1.034 123 I HN 0.183 nan 8.210 nan 0.000 0.405 124 L N -0.326 120.774 121.223 -0.204 0.000 2.592 124 L HA 0.069 4.409 4.340 -0.000 0.000 0.227 124 L C 0.357 177.191 176.870 -0.059 0.000 1.127 124 L CA -0.266 54.518 54.840 -0.092 0.000 0.884 124 L CB -0.418 41.581 42.059 -0.100 0.000 1.065 124 L HN 0.136 nan 8.230 nan 0.000 0.457 125 D N 0.814 121.171 120.400 -0.072 0.000 2.520 125 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 125 D C 1.364 177.667 176.300 0.006 0.000 1.160 125 D CA 1.428 55.411 54.000 -0.028 0.000 0.877 125 D CB 0.556 41.343 40.800 -0.022 0.000 1.150 125 D HN 0.287 nan 8.370 nan 0.000 0.494 126 G N 2.570 111.386 108.800 0.027 0.000 2.184 126 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 126 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 126 G C 0.467 175.422 174.900 0.090 0.000 0.975 126 G CA 0.255 45.390 45.100 0.059 0.000 0.642 126 G HN 0.932 nan 8.290 nan 0.000 0.536 127 A N 0.054 122.925 122.820 0.085 0.000 2.440 127 A HA 0.646 4.966 4.320 -0.000 0.000 0.251 127 A C 1.444 179.122 177.584 0.156 0.000 1.089 127 A CA 0.418 52.541 52.037 0.144 0.000 0.779 127 A CB 0.281 19.370 19.000 0.149 0.000 1.022 127 A HN 0.355 nan 8.150 nan 0.000 0.492 128 R N 1.057 121.686 120.500 0.216 0.000 2.254 128 R HA 0.076 4.416 4.340 -0.000 0.000 0.195 128 R C -0.373 176.121 176.300 0.323 0.000 0.957 128 R CA 0.377 56.611 56.100 0.223 0.000 1.024 128 R CB 0.383 30.819 30.300 0.226 0.000 0.952 128 R HN 0.824 nan 8.270 nan 0.000 0.484 129 W N -0.104 121.278 121.300 0.137 0.000 3.479 129 W HA 0.313 4.973 4.660 0.000 0.000 0.304 129 W C -2.114 174.568 176.519 0.273 0.000 1.243 129 W CA -1.416 56.029 57.345 0.167 0.000 1.202 129 W CB 1.503 31.032 29.460 0.117 0.000 1.346 129 W HN -0.215 nan 8.180 nan 0.000 0.539 130 F N 4.960 125.044 119.950 0.223 0.000 2.539 130 F HA 0.427 4.954 4.527 -0.000 0.000 0.318 130 F C -1.314 174.725 175.800 0.398 0.000 1.135 130 F CA -0.500 57.666 58.000 0.278 0.000 0.915 130 F CB 1.228 40.265 39.000 0.062 0.000 1.176 130 F HN 0.319 nan 8.300 nan 0.000 0.440 131 H N 6.367 125.199 119.070 -0.395 0.000 2.529 131 H HA 0.641 5.197 4.556 0.000 0.000 0.348 131 H C -1.557 173.526 175.328 -0.409 0.000 1.079 131 H CA -0.721 55.191 56.048 -0.227 0.000 1.198 131 H CB 1.291 31.080 29.762 0.044 0.000 1.521 131 H HN 0.490 nan 8.280 nan 0.000 0.514 132 F N 1.741 121.064 119.950 -1.044 0.000 2.664 132 F HA 0.731 5.258 4.527 -0.000 0.000 0.317 132 F C -1.118 174.340 175.800 -0.570 0.000 1.108 132 F CA -0.904 56.725 58.000 -0.618 0.000 0.957 132 F CB 1.117 39.939 39.000 -0.296 0.000 1.365 132 F HN 0.535 nan 8.300 nan 0.000 0.475 133 S N -0.363 115.209 115.700 -0.214 0.000 2.634 133 S HA 0.604 5.074 4.470 -0.000 0.000 0.296 133 S C 0.582 175.219 174.600 0.063 0.000 1.104 133 S CA -0.239 57.855 58.200 -0.177 0.000 0.920 133 S CB 1.232 64.402 63.200 -0.050 0.000 1.111 133 S HN 1.451 nan 8.310 nan 0.000 0.493 134 G N 0.723 109.583 108.800 0.100 0.000 2.625 134 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 134 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 134 G C 0.958 175.943 174.900 0.141 0.000 1.132 134 G CA 0.359 45.628 45.100 0.282 0.000 0.782 134 G HN 0.729 nan 8.290 nan 0.000 0.538 135 I N 0.759 121.338 120.570 0.016 0.000 2.394 135 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 135 I C 2.859 178.853 176.117 -0.204 0.000 1.136 135 I CA 1.220 62.442 61.300 -0.130 0.000 1.425 135 I CB -0.039 37.895 38.000 -0.110 0.000 1.079 135 I HN 0.075 nan 8.210 nan 0.000 0.425 136 T N 0.581 115.079 114.554 -0.094 0.000 2.809 136 T HA -0.031 4.319 4.350 -0.000 0.000 0.260 136 T C -0.457 174.177 174.700 -0.111 0.000 1.039 136 T CA 1.025 63.063 62.100 -0.102 0.000 1.141 136 T CB -1.162 67.682 68.868 -0.040 0.000 0.869 136 T HN 0.194 nan 8.240 nan 0.000 0.437 137 P HA -0.085 nan 4.420 nan 0.000 0.216 137 P C -1.484 175.678 177.300 -0.231 0.000 1.157 137 P CA 1.667 64.757 63.100 -0.016 0.000 0.880 137 P CB -1.079 30.757 31.700 0.227 0.000 0.791 138 P HA 0.013 nan 4.420 nan 0.000 0.245 138 P C 1.231 178.328 177.300 -0.338 0.000 1.212 138 P CA 0.750 63.493 63.100 -0.596 0.000 0.774 138 P CB -0.508 30.473 31.700 -1.198 0.000 0.999 139 L N -1.607 119.456 121.223 -0.267 0.000 2.141 139 L HA 0.110 4.450 4.340 -0.000 0.000 0.209 139 L C 1.451 178.253 176.870 -0.113 0.000 1.094 139 L CA 1.117 55.843 54.840 -0.190 0.000 0.763 139 L CB -0.705 41.259 42.059 -0.159 0.000 0.908 139 L HN 0.108 nan 8.230 nan 0.000 0.437 140 G N -1.877 106.886 108.800 -0.062 0.000 2.600 140 G HA2 0.210 4.170 3.960 -0.000 0.000 0.293 140 G HA3 0.210 4.170 3.960 -0.000 0.000 0.293 140 G C -0.192 174.725 174.900 0.030 0.000 1.408 140 G CA -0.422 44.672 45.100 -0.010 0.000 0.782 140 G HN -0.229 nan 8.290 nan 0.000 0.482 141 K N -0.557 119.872 120.400 0.048 0.000 2.026 141 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 141 K C 1.537 178.186 176.600 0.083 0.000 1.048 141 K CA 1.725 58.050 56.287 0.063 0.000 0.929 141 K CB 0.083 32.620 32.500 0.063 0.000 0.713 141 K HN 0.366 nan 8.250 nan 0.000 0.439 142 E N 0.410 120.669 120.200 0.100 0.000 2.479 142 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 142 E C 1.794 178.481 176.600 0.145 0.000 1.049 142 E CA 0.149 56.620 56.400 0.119 0.000 0.870 142 E CB 0.234 30.013 29.700 0.132 0.000 0.944 142 E HN 0.339 nan 8.360 nan 0.000 0.492 143 L N 0.934 122.243 121.223 0.143 0.000 2.093 143 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 143 L C -0.620 176.347 176.870 0.163 0.000 1.085 143 L CA 1.311 56.258 54.840 0.179 0.000 0.755 143 L CB -1.203 40.938 42.059 0.137 0.000 0.904 143 L HN 0.086 nan 8.230 nan 0.000 0.435 144 P HA -0.159 nan 4.420 nan 0.000 0.217 144 P C 1.842 179.262 177.300 0.199 0.000 1.150 144 P CA 1.290 64.548 63.100 0.265 0.000 0.832 144 P CB 0.097 31.963 31.700 0.277 0.000 0.787 145 L N -1.444 119.857 121.223 0.129 0.000 2.109 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 145 L C 2.377 179.244 176.870 -0.005 0.000 1.086 145 L CA 1.227 56.111 54.840 0.073 0.000 0.760 145 L CB -0.785 41.321 42.059 0.078 0.000 0.910 145 L HN -0.066 nan 8.230 nan 0.000 0.437 146 I N -0.166 120.423 120.570 0.033 0.000 2.208 146 I HA -0.331 3.838 4.170 -0.000 0.000 0.245 146 I C 2.479 178.362 176.117 -0.389 0.000 1.097 146 I CA 1.415 62.711 61.300 -0.007 0.000 1.363 146 I CB -0.196 37.900 38.000 0.160 0.000 1.051 146 I HN 0.216 nan 8.210 nan 0.000 0.413 147 L N 0.256 121.242 121.223 -0.395 0.000 2.056 147 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 147 L C 2.612 178.936 176.870 -0.910 0.000 1.078 147 L CA 1.388 55.775 54.840 -0.755 0.000 0.749 147 L CB -0.387 41.215 42.059 -0.761 0.000 0.901 147 L HN 0.266 nan 8.230 nan 0.000 0.433 148 E N -0.084 119.771 120.200 -0.574 0.000 2.077 148 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 148 E C 1.642 177.910 176.600 -0.554 0.000 0.989 148 E CA 1.414 57.544 56.400 -0.451 0.000 0.800 148 E CB 0.143 29.825 29.700 -0.031 0.000 0.746 148 E HN 0.430 nan 8.360 nan 0.000 0.452 149 D N 0.203 120.305 120.400 -0.497 0.000 2.092 149 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 149 D C 1.836 177.572 176.300 -0.941 0.000 0.994 149 D CA 1.551 55.247 54.000 -0.508 0.000 0.828 149 D CB -0.444 40.201 40.800 -0.260 0.000 0.963 149 D HN 0.292 nan 8.370 nan 0.000 0.450 150 A N 0.470 122.299 122.820 -1.650 0.000 1.940 150 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 150 A C 2.429 179.201 177.584 -1.353 0.000 1.176 150 A CA 1.021 51.782 52.037 -2.126 0.000 0.631 150 A CB -0.724 16.532 19.000 -2.907 0.000 0.814 150 A HN 0.224 nan 8.150 nan 0.000 0.446 151 L N -1.131 119.391 121.223 -1.169 0.000 2.179 151 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 151 L C 2.527 178.858 176.870 -0.897 0.000 1.096 151 L CA 1.159 55.380 54.840 -1.032 0.000 0.779 151 L CB -0.310 41.000 42.059 -1.248 0.000 0.922 151 L HN 0.333 nan 8.230 nan 0.000 0.443 152 K N -0.291 119.637 120.400 -0.786 0.000 2.057 152 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 152 K C 2.044 178.470 176.600 -0.290 0.000 1.049 152 K CA 1.202 57.240 56.287 -0.415 0.000 0.931 152 K CB -0.176 32.159 32.500 -0.274 0.000 0.714 152 K HN 0.092 nan 8.250 nan 0.000 0.440 153 V N 1.437 121.139 119.914 -0.354 0.000 2.343 153 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 153 V C 2.375 178.323 176.094 -0.244 0.000 1.051 153 V CA 1.972 64.122 62.300 -0.251 0.000 1.036 153 V CB -0.749 30.940 31.823 -0.225 0.000 0.654 153 V HN 0.350 nan 8.190 nan 0.000 0.451 154 A N 0.694 123.296 122.820 -0.363 0.000 1.892 154 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 154 A C 2.084 179.582 177.584 -0.144 0.000 1.188 154 A CA 2.678 54.551 52.037 -0.273 0.000 0.631 154 A CB -0.928 17.858 19.000 -0.356 0.000 0.822 154 A HN 0.637 nan 8.150 nan 0.000 0.447 155 N N -0.295 118.335 118.700 -0.118 0.000 2.142 155 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 155 N C 1.795 177.295 175.510 -0.017 0.000 1.023 155 N CA 1.729 54.777 53.050 -0.003 0.000 0.852 155 N CB -0.335 38.230 38.487 0.129 0.000 0.998 155 N HN 0.644 nan 8.380 nan 0.000 0.424 156 E N 0.272 120.445 120.200 -0.045 0.000 2.085 156 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 156 E C 1.076 177.655 176.600 -0.035 0.000 0.994 156 E CA 1.110 57.488 56.400 -0.036 0.000 0.801 156 E CB -0.010 29.660 29.700 -0.050 0.000 0.743 156 E HN 0.373 nan 8.360 nan 0.000 0.453 157 K N -0.945 119.425 120.400 -0.051 0.000 2.404 157 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 157 K C 0.822 177.406 176.600 -0.025 0.000 1.023 157 K CA 0.452 56.717 56.287 -0.038 0.000 1.094 157 K CB 0.564 33.036 32.500 -0.047 0.000 0.841 157 K HN 0.326 nan 8.250 nan 0.000 0.523 158 G N 1.667 110.451 108.800 -0.028 0.000 2.176 158 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 158 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 158 G C 0.069 174.951 174.900 -0.030 0.000 1.024 158 G CA -0.028 45.059 45.100 -0.021 0.000 0.755 158 G HN 0.113 nan 8.290 nan 0.000 0.507 159 V N 1.167 121.056 119.914 -0.042 0.000 2.555 159 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 159 V C 1.303 177.330 176.094 -0.112 0.000 1.044 159 V CA 0.318 62.591 62.300 -0.045 0.000 1.026 159 V CB 1.260 33.065 31.823 -0.030 0.000 0.981 159 V HN 0.376 nan 8.190 nan 0.000 0.480 160 T N 4.954 119.376 114.554 -0.220 0.000 2.888 160 T HA 0.308 4.657 4.350 -0.000 0.000 0.301 160 T C -0.104 174.205 174.700 -0.653 0.000 1.001 160 T CA -0.033 61.764 62.100 -0.506 0.000 1.147 160 T CB 0.798 69.138 68.868 -0.879 0.000 0.931 160 T HN 0.415 nan 8.240 nan 0.000 0.541 161 V N 4.042 123.693 119.914 -0.438 0.000 2.444 161 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 161 V C 0.174 176.191 176.094 -0.127 0.000 1.022 161 V CA -0.827 61.383 62.300 -0.150 0.000 0.850 161 V CB 1.798 33.697 31.823 0.127 0.000 0.992 161 V HN 1.071 nan 8.190 nan 0.000 0.426 162 S N 3.595 119.313 115.700 0.030 0.000 2.578 162 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 162 S C -0.665 173.853 174.600 -0.137 0.000 1.091 162 S CA -0.728 57.568 58.200 0.160 0.000 1.032 162 S CB 1.871 65.424 63.200 0.589 0.000 1.064 162 S HN 0.870 nan 8.310 nan 0.000 0.508 163 C N 2.469 121.589 119.300 -0.300 0.000 2.481 163 C HA 0.603 5.063 4.460 -0.000 0.000 0.324 163 C C -1.193 173.603 174.990 -0.324 0.000 1.170 163 C CA -0.514 58.064 59.018 -0.734 0.000 1.361 163 C CB 0.605 27.839 27.740 -0.844 0.000 1.977 163 C HN 1.014 nan 8.230 nan 0.000 0.459 164 D N 4.461 124.714 120.400 -0.245 0.000 2.313 164 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 164 D C 1.104 177.367 176.300 -0.062 0.000 1.142 164 D CA -0.162 53.818 54.000 -0.034 0.000 0.847 164 D CB 0.978 41.852 40.800 0.124 0.000 1.082 164 D HN 0.689 nan 8.370 nan 0.000 0.480 165 L N 3.144 124.361 121.223 -0.009 0.000 2.079 165 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 165 L C 0.862 177.819 176.870 0.145 0.000 1.081 165 L CA 0.409 55.285 54.840 0.059 0.000 0.752 165 L CB -0.474 41.626 42.059 0.068 0.000 0.896 165 L HN 0.510 nan 8.230 nan 0.000 0.433 166 N N -0.042 118.737 118.700 0.133 0.000 2.689 166 N HA -0.280 4.460 4.740 -0.000 0.000 0.263 166 N C -0.377 175.253 175.510 0.201 0.000 0.987 166 N CA 0.649 53.783 53.050 0.140 0.000 0.782 166 N CB -1.309 37.228 38.487 0.084 0.000 0.903 166 N HN 0.288 nan 8.380 nan 0.000 0.547 167 Y N 1.154 121.542 120.300 0.147 0.000 2.632 167 Y HA 0.127 4.677 4.550 -0.000 0.000 0.329 167 Y C 0.465 176.467 175.900 0.170 0.000 1.174 167 Y CA 0.134 58.355 58.100 0.201 0.000 1.469 167 Y CB 0.525 39.063 38.460 0.130 0.000 1.242 167 Y HN 0.026 nan 8.280 nan 0.000 0.540 168 R N 5.493 125.661 120.500 -0.553 0.000 2.435 168 R HA 0.412 4.752 4.340 -0.000 0.000 0.308 168 R C 0.533 176.393 176.300 -0.733 0.000 0.975 168 R CA -0.021 55.772 56.100 -0.512 0.000 0.867 168 R CB 1.341 31.472 30.300 -0.282 0.000 1.171 168 R HN 0.862 nan 8.270 nan 0.000 0.470 169 A N 2.595 125.047 122.820 -0.613 0.000 2.019 169 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 169 A C 2.356 179.899 177.584 -0.067 0.000 1.164 169 A CA 2.084 53.994 52.037 -0.212 0.000 0.644 169 A CB -0.338 18.704 19.000 0.071 0.000 0.805 169 A HN 0.747 nan 8.150 nan 0.000 0.449 170 R N -0.204 120.236 120.500 -0.100 0.000 2.159 170 R HA 0.090 4.429 4.340 -0.000 0.000 0.237 170 R C 1.945 178.185 176.300 -0.101 0.000 1.131 170 R CA 1.795 57.850 56.100 -0.076 0.000 0.982 170 R CB -1.227 29.010 30.300 -0.105 0.000 0.868 170 R HN 0.606 nan 8.270 nan 0.000 0.453 171 L N -2.337 118.798 121.223 -0.148 0.000 2.357 171 L HA 0.273 4.613 4.340 -0.000 0.000 0.211 171 L C 0.386 177.247 176.870 -0.016 0.000 1.075 171 L CA 0.090 54.801 54.840 -0.214 0.000 0.830 171 L CB 0.194 41.978 42.059 -0.458 0.000 0.996 171 L HN 0.731 nan 8.230 nan 0.000 0.467 172 W N -1.750 119.502 121.300 -0.081 0.000 2.982 172 W HA 0.434 5.094 4.660 -0.000 0.000 0.344 172 W C -0.484 176.109 176.519 0.123 0.000 1.215 172 W CA -1.796 55.564 57.345 0.024 0.000 1.182 172 W CB -0.542 28.953 29.460 0.058 0.000 1.437 172 W HN -0.143 nan 8.180 nan 0.000 0.570 173 T N -1.027 113.701 114.554 0.291 0.000 2.882 173 T HA 0.248 4.598 4.350 -0.000 0.000 0.287 173 T C 1.157 175.878 174.700 0.035 0.000 1.014 173 T CA 0.213 62.420 62.100 0.178 0.000 1.049 173 T CB 1.577 70.499 68.868 0.089 0.000 1.001 173 T HN 0.754 nan 8.240 nan 0.000 0.525 174 K N 0.653 121.031 120.400 -0.036 0.000 2.147 174 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 174 K C 1.589 178.029 176.600 -0.267 0.000 1.049 174 K CA 1.463 57.567 56.287 -0.306 0.000 0.936 174 K CB -0.211 32.077 32.500 -0.353 0.000 0.722 174 K HN 0.638 nan 8.250 nan 0.000 0.446 175 E N 1.504 121.609 120.200 -0.160 0.000 2.077 175 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 175 E C 1.826 178.322 176.600 -0.174 0.000 0.989 175 E CA 1.846 58.164 56.400 -0.137 0.000 0.800 175 E CB -0.002 29.655 29.700 -0.071 0.000 0.746 175 E HN 0.532 nan 8.360 nan 0.000 0.452 176 E N 0.490 120.583 120.200 -0.178 0.000 2.072 176 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 176 E C 2.113 178.399 176.600 -0.525 0.000 0.982 176 E CA 0.841 57.137 56.400 -0.174 0.000 0.803 176 E CB -0.186 29.549 29.700 0.058 0.000 0.755 176 E HN 0.257 nan 8.360 nan 0.000 0.453 177 A N 1.538 123.730 122.820 -1.046 0.000 1.883 177 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 177 A C 2.120 179.303 177.584 -0.668 0.000 1.186 177 A CA 1.717 52.802 52.037 -1.587 0.000 0.624 177 A CB -0.544 17.666 19.000 -1.316 0.000 0.822 177 A HN 0.176 nan 8.150 nan 0.000 0.444 178 Q N -0.952 118.596 119.800 -0.420 0.000 2.119 178 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 178 Q C 2.118 178.006 176.000 -0.188 0.000 0.972 178 Q CA 1.697 57.358 55.803 -0.237 0.000 0.847 178 Q CB -0.130 28.501 28.738 -0.177 0.000 0.903 178 Q HN 0.537 nan 8.270 nan 0.000 0.433 179 K N -0.199 120.085 120.400 -0.193 0.000 2.097 179 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 179 K C 0.620 177.130 176.600 -0.150 0.000 1.049 179 K CA 0.560 56.768 56.287 -0.131 0.000 0.933 179 K CB 0.055 32.501 32.500 -0.090 0.000 0.717 179 K HN -0.042 nan 8.250 nan 0.000 0.442 183 P HA -0.075 nan 4.420 nan 0.000 0.216 183 P C 0.565 177.942 177.300 0.128 0.000 1.150 183 P CA 1.324 64.404 63.100 -0.032 0.000 0.843 183 P CB -0.004 31.609 31.700 -0.146 0.000 0.787 187 Y N 0.588 120.977 120.300 0.148 0.000 2.482 187 Y HA 0.431 4.981 4.550 -0.000 0.000 0.270 187 Y C 0.934 176.924 175.900 0.150 0.000 1.152 187 Y CA 0.132 58.297 58.100 0.108 0.000 1.292 187 Y CB 0.825 39.324 38.460 0.066 0.000 1.070 187 Y HN 0.026 nan 8.280 nan 0.000 0.528 188 V N 1.558 121.689 119.914 0.362 0.000 2.439 188 V HA 0.085 4.205 4.120 -0.000 0.000 0.282 188 V C 0.272 176.585 176.094 0.364 0.000 1.039 188 V CA -0.473 62.041 62.300 0.357 0.000 0.913 188 V CB 1.591 33.654 31.823 0.400 0.000 0.983 188 V HN 0.255 nan 8.190 nan 0.000 0.460 189 D N 2.609 123.136 120.400 0.212 0.000 2.324 189 D HA 0.093 4.733 4.640 -0.000 0.000 0.212 189 D C 0.148 176.577 176.300 0.215 0.000 0.984 189 D CA 0.966 55.081 54.000 0.192 0.000 0.885 189 D CB 1.183 41.981 40.800 -0.003 0.000 0.996 189 D HN 0.350 nan 8.370 nan 0.000 0.505 190 V N 2.170 122.133 119.914 0.083 0.000 2.483 190 V HA 0.274 4.394 4.120 -0.000 0.000 0.297 190 V C -0.660 175.341 176.094 -0.154 0.000 1.027 190 V CA -0.850 61.469 62.300 0.032 0.000 0.855 190 V CB 2.444 34.374 31.823 0.179 0.000 0.995 190 V HN -0.052 nan 8.190 nan 0.000 0.424 191 L N 6.548 127.537 121.223 -0.390 0.000 2.295 191 L HA 0.696 5.036 4.340 -0.000 0.000 0.285 191 L C -0.632 176.138 176.870 -0.167 0.000 1.035 191 L CA 0.201 54.748 54.840 -0.489 0.000 0.806 191 L CB 1.241 42.719 42.059 -0.968 0.000 1.214 191 L HN 0.554 nan 8.230 nan 0.000 0.426 192 I N 5.044 125.570 120.570 -0.074 0.000 2.465 192 I HA 0.845 5.015 4.170 -0.000 0.000 0.291 192 I C -0.256 175.903 176.117 0.069 0.000 1.014 192 I CA -0.198 61.151 61.300 0.083 0.000 1.093 192 I CB 1.752 39.828 38.000 0.127 0.000 1.267 192 I HN 0.799 nan 8.210 nan 0.000 0.431 193 A N 4.528 127.414 122.820 0.110 0.000 2.564 193 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 193 A C -1.697 175.932 177.584 0.074 0.000 1.102 193 A CA -0.750 51.335 52.037 0.080 0.000 0.660 193 A CB 1.560 20.585 19.000 0.043 0.000 1.283 193 A HN 0.729 nan 8.150 nan 0.000 0.430 194 N N -0.989 117.760 118.700 0.083 0.000 2.890 194 N HA 0.431 5.171 4.740 -0.000 0.000 0.317 194 N C 0.389 175.967 175.510 0.114 0.000 1.355 194 N CA -0.061 53.042 53.050 0.088 0.000 0.803 194 N CB 0.411 38.950 38.487 0.088 0.000 1.465 194 N HN 0.780 nan 8.380 nan 0.000 0.591 195 E N -1.320 118.971 120.200 0.152 0.000 2.072 195 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 195 E C 1.344 177.972 176.600 0.048 0.000 0.985 195 E CA 1.402 57.860 56.400 0.097 0.000 0.801 195 E CB -0.279 29.464 29.700 0.073 0.000 0.750 195 E HN 0.499 nan 8.360 nan 0.000 0.452 196 E N 0.914 121.155 120.200 0.070 0.000 2.038 196 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 196 E C 1.637 178.260 176.600 0.040 0.000 1.000 196 E CA 1.856 58.290 56.400 0.057 0.000 0.803 196 E CB -0.751 29.012 29.700 0.106 0.000 0.750 196 E HN 0.523 nan 8.360 nan 0.000 0.448 197 D N 0.063 120.515 120.400 0.086 0.000 2.133 197 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 197 D C 2.066 178.374 176.300 0.013 0.000 0.997 197 D CA 1.782 55.835 54.000 0.089 0.000 0.840 197 D CB -0.402 40.466 40.800 0.114 0.000 0.947 197 D HN 0.469 nan 8.370 nan 0.000 0.452 198 I N 0.908 121.486 120.570 0.014 0.000 2.286 198 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 198 I C 2.868 178.965 176.117 -0.032 0.000 1.104 198 I CA 1.432 62.732 61.300 0.000 0.000 1.397 198 I CB -0.593 37.417 38.000 0.017 0.000 1.072 198 I HN 0.022 nan 8.210 nan 0.000 0.417 199 E N 1.703 121.874 120.200 -0.049 0.000 2.051 199 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 199 E C 2.152 178.674 176.600 -0.131 0.000 0.991 199 E CA 1.407 57.762 56.400 -0.075 0.000 0.799 199 E CB -0.455 29.203 29.700 -0.070 0.000 0.748 199 E HN 0.312 nan 8.360 nan 0.000 0.449 200 K N -0.206 120.072 120.400 -0.203 0.000 2.007 200 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 200 K C 2.313 178.690 176.600 -0.372 0.000 1.047 200 K CA 1.324 57.372 56.287 -0.398 0.000 0.937 200 K CB -0.467 31.552 32.500 -0.802 0.000 0.718 200 K HN 0.351 nan 8.250 nan 0.000 0.438 201 V N 1.197 120.955 119.914 -0.261 0.000 2.649 201 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 201 V C 2.089 178.114 176.094 -0.116 0.000 1.054 201 V CA 1.054 63.243 62.300 -0.186 0.000 1.073 201 V CB -0.133 31.657 31.823 -0.054 0.000 0.699 201 V HN 0.157 nan 8.190 nan 0.000 0.463 202 L N -0.138 121.045 121.223 -0.067 0.000 2.638 202 L HA 0.392 4.732 4.340 -0.000 0.000 0.232 202 L C 1.685 178.563 176.870 0.015 0.000 1.099 202 L CA 0.781 55.622 54.840 0.003 0.000 0.883 202 L CB -0.005 42.088 42.059 0.057 0.000 1.136 202 L HN 0.508 nan 8.230 nan 0.000 0.492 203 G N 1.824 110.599 108.800 -0.042 0.000 2.198 203 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 203 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 203 G C 0.063 174.951 174.900 -0.020 0.000 1.025 203 G CA 0.227 45.301 45.100 -0.043 0.000 0.769 203 G HN 0.321 nan 8.290 nan 0.000 0.507 204 I N 0.058 120.624 120.570 -0.007 0.000 2.493 204 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 204 I C 0.246 176.344 176.117 -0.031 0.000 0.998 204 I CA -0.692 60.605 61.300 -0.005 0.000 1.137 204 I CB 2.161 40.181 38.000 0.033 0.000 1.310 204 I HN 0.158 nan 8.210 nan 0.000 0.445 205 S N 3.937 119.611 115.700 -0.044 0.000 2.570 205 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 205 S C -1.527 173.030 174.600 -0.072 0.000 1.149 205 S CA -0.446 57.716 58.200 -0.064 0.000 0.837 205 S CB 1.934 65.099 63.200 -0.059 0.000 1.124 205 S HN 0.308 nan 8.310 nan 0.000 0.465 206 V N 1.454 121.311 119.914 -0.095 0.000 3.087 206 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 206 V C 0.129 176.165 176.094 -0.097 0.000 1.187 206 V CA -0.421 61.823 62.300 -0.093 0.000 0.999 206 V CB 1.580 33.337 31.823 -0.111 0.000 1.049 206 V HN 1.115 nan 8.190 nan 0.000 0.431 207 E N 0.665 120.821 120.200 -0.075 0.000 2.338 207 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 207 E C 0.867 177.422 176.600 -0.074 0.000 1.029 207 E CA 0.045 56.406 56.400 -0.065 0.000 0.872 207 E CB 0.807 30.480 29.700 -0.046 0.000 1.015 207 E HN 2.438 nan 8.360 nan 0.000 0.417 208 G N 1.256 110.015 108.800 -0.069 0.000 2.467 208 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.242 208 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.242 208 G C -0.042 174.809 174.900 -0.082 0.000 1.127 208 G CA 0.161 45.225 45.100 -0.059 0.000 0.924 208 G HN 0.698 nan 8.290 nan 0.000 0.499 218 R N 0.032 120.440 120.500 -0.153 0.000 2.091 218 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 218 R C 1.652 178.018 176.300 0.110 0.000 1.136 218 R CA 1.834 57.765 56.100 -0.281 0.000 0.959 218 R CB -0.091 29.747 30.300 -0.771 0.000 0.856 218 R HN 0.355 nan 8.270 nan 0.000 0.437 219 E N 0.157 120.386 120.200 0.048 0.000 2.118 219 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 219 E C 1.983 178.637 176.600 0.090 0.000 0.992 219 E CA 1.057 57.507 56.400 0.085 0.000 0.804 219 E CB -0.287 29.433 29.700 0.034 0.000 0.741 219 E HN 0.571 nan 8.360 nan 0.000 0.458 220 A N -0.727 122.125 122.820 0.055 0.000 1.873 220 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 220 A C 2.083 179.647 177.584 -0.034 0.000 1.186 220 A CA 1.655 53.678 52.037 -0.024 0.000 0.616 220 A CB -0.805 18.136 19.000 -0.099 0.000 0.823 220 A HN 0.550 nan 8.150 nan 0.000 0.442 221 Y N 0.005 120.353 120.300 0.081 0.000 2.224 221 Y HA -0.096 4.454 4.550 0.000 0.000 0.289 221 Y C 2.891 178.844 175.900 0.088 0.000 1.146 221 Y CA 0.983 59.148 58.100 0.108 0.000 1.182 221 Y CB -0.399 38.192 38.460 0.218 0.000 0.983 221 Y HN 0.341 nan 8.280 nan 0.000 0.524 222 A N 0.046 123.054 122.820 0.312 0.000 1.902 222 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 222 A C 2.217 179.802 177.584 0.002 0.000 1.181 222 A CA 1.971 54.127 52.037 0.198 0.000 0.623 222 A CB -0.632 18.546 19.000 0.297 0.000 0.818 222 A HN 0.427 nan 8.150 nan 0.000 0.443 223 K N -0.351 120.059 120.400 0.016 0.000 2.057 223 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 223 K C 2.077 178.619 176.600 -0.096 0.000 1.049 223 K CA 1.676 57.940 56.287 -0.038 0.000 0.931 223 K CB -0.624 31.864 32.500 -0.020 0.000 0.714 223 K HN 0.387 nan 8.250 nan 0.000 0.440 224 I N 0.666 121.177 120.570 -0.097 0.000 2.226 224 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 224 I C 2.447 178.483 176.117 -0.136 0.000 1.100 224 I CA 2.265 63.504 61.300 -0.101 0.000 1.374 224 I CB -1.832 36.104 38.000 -0.107 0.000 1.057 224 I HN 0.463 nan 8.210 nan 0.000 0.413 225 A N -0.480 122.187 122.820 -0.255 0.000 1.968 225 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 225 A C 2.144 179.334 177.584 -0.657 0.000 1.169 225 A CA 1.361 53.119 52.037 -0.465 0.000 0.638 225 A CB -0.692 17.872 19.000 -0.726 0.000 0.812 225 A HN 0.743 nan 8.150 nan 0.000 0.446 226 E N 0.006 119.809 120.200 -0.661 0.000 2.051 226 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 226 E C 1.974 178.505 176.600 -0.116 0.000 0.991 226 E CA 1.396 57.606 56.400 -0.317 0.000 0.799 226 E CB -0.235 29.402 29.700 -0.105 0.000 0.748 226 E HN 0.711 nan 8.360 nan 0.000 0.449 227 E N 0.451 120.593 120.200 -0.096 0.000 2.058 227 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 227 E C 2.458 179.060 176.600 0.002 0.000 0.997 227 E CA 1.821 58.194 56.400 -0.044 0.000 0.801 227 E CB -0.253 29.423 29.700 -0.039 0.000 0.746 227 E HN 0.260 nan 8.360 nan 0.000 0.450 228 V N -0.826 119.126 119.914 0.063 0.000 2.490 228 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 228 V C 2.107 178.355 176.094 0.256 0.000 1.061 228 V CA 2.106 64.561 62.300 0.259 0.000 1.064 228 V CB -0.905 31.137 31.823 0.365 0.000 0.670 228 V HN 0.112 nan 8.190 nan 0.000 0.461 229 T N 0.047 114.700 114.554 0.165 0.000 2.821 229 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 229 T C 2.253 176.971 174.700 0.030 0.000 1.046 229 T CA 1.899 64.102 62.100 0.171 0.000 1.139 229 T CB -0.250 68.766 68.868 0.248 0.000 0.871 229 T HN 0.539 nan 8.240 nan 0.000 0.454 230 R N 0.887 121.383 120.500 -0.007 0.000 2.115 230 R HA 0.056 4.396 4.340 -0.000 0.000 0.230 230 R C 3.029 179.233 176.300 -0.160 0.000 1.111 230 R CA 1.494 57.558 56.100 -0.059 0.000 0.976 230 R CB -1.015 29.257 30.300 -0.047 0.000 0.870 230 R HN 0.707 nan 8.270 nan 0.000 0.445 231 K N -0.712 119.540 120.400 -0.247 0.000 2.076 231 K HA -0.012 4.307 4.320 -0.000 0.000 0.204 231 K C 1.777 177.934 176.600 -0.739 0.000 1.051 231 K CA 1.732 57.698 56.287 -0.535 0.000 0.949 231 K CB -0.395 31.671 32.500 -0.723 0.000 0.726 231 K HN 0.612 nan 8.250 nan 0.000 0.443 232 Y N -0.066 120.019 120.300 -0.359 0.000 2.500 232 Y HA 0.239 4.789 4.550 -0.000 0.000 0.246 232 Y C 0.378 175.880 175.900 -0.663 0.000 1.146 232 Y CA -0.684 57.038 58.100 -0.630 0.000 1.230 232 Y CB 0.614 38.384 38.460 -1.151 0.000 1.214 232 Y HN 0.322 nan 8.280 nan 0.000 0.526 233 N N -0.024 118.489 118.700 -0.311 0.000 2.747 233 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 233 N C -0.984 174.501 175.510 -0.042 0.000 1.107 233 N CA 0.617 53.586 53.050 -0.135 0.000 0.707 233 N CB -1.907 36.522 38.487 -0.095 0.000 1.054 233 N HN 0.157 nan 8.380 nan 0.000 0.555 234 F N 1.036 121.073 119.950 0.144 0.000 2.572 234 F HA 0.002 4.529 4.527 -0.000 0.000 0.370 234 F C 1.966 177.842 175.800 0.127 0.000 1.103 234 F CA -0.030 58.048 58.000 0.132 0.000 1.286 234 F CB 0.549 39.637 39.000 0.146 0.000 1.105 234 F HN -0.141 nan 8.300 nan 0.000 0.583 235 K N 0.921 121.501 120.400 0.300 0.000 2.148 235 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 235 K C 0.308 177.035 176.600 0.213 0.000 1.050 235 K CA 1.432 57.837 56.287 0.196 0.000 0.942 235 K CB -0.324 32.254 32.500 0.130 0.000 0.724 235 K HN 0.795 nan 8.250 nan 0.000 0.446 236 T N -0.378 114.322 114.554 0.243 0.000 2.993 236 T HA 0.513 4.863 4.350 -0.000 0.000 0.312 236 T C -1.621 173.190 174.700 0.186 0.000 1.115 236 T CA -0.635 61.592 62.100 0.212 0.000 1.027 236 T CB 2.012 70.974 68.868 0.156 0.000 1.116 236 T HN -0.031 nan 8.240 nan 0.000 0.464 237 V N 1.918 121.972 119.914 0.233 0.000 2.444 237 V HA 0.807 4.927 4.120 -0.000 0.000 0.294 237 V C 0.424 176.628 176.094 0.183 0.000 1.022 237 V CA -0.697 61.692 62.300 0.148 0.000 0.850 237 V CB 1.820 33.737 31.823 0.156 0.000 0.992 237 V HN 1.081 nan 8.190 nan 0.000 0.426 238 G N 4.785 113.690 108.800 0.174 0.000 2.417 238 G HA2 0.791 4.751 3.960 -0.000 0.000 0.320 238 G HA3 0.791 4.751 3.960 -0.000 0.000 0.320 238 G C -1.080 174.007 174.900 0.310 0.000 1.204 238 G CA -0.430 44.877 45.100 0.346 0.000 0.923 238 G HN 0.595 nan 8.290 nan 0.000 0.466 239 I N 1.781 122.417 120.570 0.111 0.000 2.533 239 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 239 I C 0.321 176.191 176.117 -0.412 0.000 1.056 239 I CA -0.804 60.453 61.300 -0.073 0.000 1.057 239 I CB 2.785 40.793 38.000 0.013 0.000 1.240 239 I HN 0.575 nan 8.210 nan 0.000 0.423 240 T N 4.609 118.874 114.554 -0.483 0.000 2.909 240 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 240 T C -0.472 173.901 174.700 -0.546 0.000 1.002 240 T CA -0.665 60.979 62.100 -0.759 0.000 1.074 240 T CB 1.178 69.665 68.868 -0.635 0.000 0.984 240 T HN 0.388 nan 8.240 nan 0.000 0.495 241 L N 2.104 122.905 121.223 -0.703 0.000 2.454 241 L HA 0.495 4.835 4.340 -0.000 0.000 0.258 241 L C 0.198 176.899 176.870 -0.282 0.000 1.025 241 L CA -0.796 53.779 54.840 -0.441 0.000 0.901 241 L CB 1.082 42.849 42.059 -0.486 0.000 1.210 241 L HN 0.619 nan 8.230 nan 0.000 0.457 242 R N 2.261 122.736 120.500 -0.042 0.000 2.312 242 R HA 0.434 4.774 4.340 -0.000 0.000 0.311 242 R C -0.731 175.667 176.300 0.162 0.000 1.004 242 R CA -0.397 55.830 56.100 0.212 0.000 0.902 242 R CB 1.118 31.628 30.300 0.350 0.000 1.073 242 R HN 0.517 nan 8.270 nan 0.000 0.457 243 E N 2.348 122.669 120.200 0.202 0.000 2.141 243 E HA 0.107 4.457 4.350 -0.000 0.000 0.259 243 E C -1.051 175.668 176.600 0.197 0.000 0.883 243 E CA -0.358 56.147 56.400 0.174 0.000 0.744 243 E CB 1.951 31.747 29.700 0.159 0.000 1.150 243 E HN 0.307 nan 8.360 nan 0.000 0.420 244 S N 4.528 120.317 115.700 0.148 0.000 3.869 244 S HA 0.080 4.550 4.470 -0.000 0.000 0.241 244 S C 1.446 176.104 174.600 0.096 0.000 1.363 244 S CA -0.453 57.821 58.200 0.122 0.000 0.894 244 S CB -0.308 62.957 63.200 0.110 0.000 1.519 244 S HN 0.431 nan 8.310 nan 0.000 0.470 245 I N 2.131 122.766 120.570 0.107 0.000 2.163 245 I HA -0.080 4.090 4.170 -0.000 0.000 0.243 245 I C 1.493 177.632 176.117 0.036 0.000 1.085 245 I CA 0.989 62.339 61.300 0.083 0.000 1.347 245 I CB -1.819 36.242 38.000 0.101 0.000 1.044 245 I HN 0.647 nan 8.210 nan 0.000 0.408 246 S N -1.434 114.273 115.700 0.012 0.000 2.757 246 S HA 0.672 5.142 4.470 -0.000 0.000 0.285 246 S C 0.447 175.045 174.600 -0.003 0.000 1.196 246 S CA -0.144 58.054 58.200 -0.002 0.000 0.856 246 S CB 1.327 64.511 63.200 -0.027 0.000 1.212 246 S HN 0.122 nan 8.310 nan 0.000 0.516 247 A N 0.171 122.986 122.820 -0.009 0.000 2.167 247 A HA 0.240 4.560 4.320 -0.000 0.000 0.214 247 A C 1.667 179.243 177.584 -0.013 0.000 1.151 247 A CA 1.637 53.674 52.037 0.001 0.000 0.735 247 A CB -1.211 17.789 19.000 -0.000 0.000 0.802 247 A HN 0.776 nan 8.150 nan 0.000 0.467 248 T N -1.375 113.148 114.554 -0.052 0.000 3.033 248 T HA 0.235 4.585 4.350 -0.000 0.000 0.248 248 T C 0.266 174.861 174.700 -0.174 0.000 1.040 248 T CA 0.689 62.740 62.100 -0.082 0.000 1.133 248 T CB 0.222 69.033 68.868 -0.095 0.000 0.895 248 T HN 0.020 nan 8.240 nan 0.000 0.465 249 V N 2.722 122.513 119.914 -0.206 0.000 2.487 249 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 249 V C -0.802 175.196 176.094 -0.159 0.000 1.028 249 V CA -1.110 61.019 62.300 -0.287 0.000 0.860 249 V CB 1.624 33.214 31.823 -0.388 0.000 0.991 249 V HN 0.331 nan 8.190 nan 0.000 0.427 250 N N 2.421 121.024 118.700 -0.162 0.000 2.265 250 N HA 0.622 5.362 4.740 -0.000 0.000 0.300 250 N C -1.687 173.735 175.510 -0.147 0.000 1.148 250 N CA -0.764 52.257 53.050 -0.048 0.000 0.772 250 N CB 2.425 40.943 38.487 0.052 0.000 1.434 250 N HN 0.506 nan 8.380 nan 0.000 0.481 251 Y N 0.581 120.927 120.300 0.077 0.000 2.320 251 Y HA 0.362 4.912 4.550 -0.000 0.000 0.324 251 Y C -0.353 175.675 175.900 0.213 0.000 1.190 251 Y CA -0.255 57.911 58.100 0.110 0.000 1.215 251 Y CB 1.234 39.730 38.460 0.060 0.000 1.221 251 Y HN 0.372 nan 8.280 nan 0.000 0.486 252 W N 3.358 124.743 121.300 0.141 0.000 3.259 252 W HA 0.561 5.221 4.660 -0.000 0.000 0.331 252 W C -1.606 175.000 176.519 0.144 0.000 1.144 252 W CA -0.691 56.706 57.345 0.087 0.000 1.227 252 W CB 2.145 31.593 29.460 -0.021 0.000 1.371 252 W HN 0.623 nan 8.180 nan 0.000 0.491 253 S N 3.535 118.943 115.700 -0.487 0.000 2.615 253 S HA 0.791 5.261 4.470 -0.000 0.000 0.269 253 S C -1.045 173.160 174.600 -0.659 0.000 1.161 253 S CA -0.407 57.565 58.200 -0.379 0.000 0.817 253 S CB 1.902 65.010 63.200 -0.154 0.000 1.131 253 S HN 1.161 nan 8.310 nan 0.000 0.467 257 F N 5.836 125.830 119.950 0.073 0.000 2.402 257 F HA 0.813 5.340 4.527 -0.000 0.000 0.355 257 F C 0.127 176.004 175.800 0.128 0.000 1.123 257 F CA 0.131 58.182 58.000 0.085 0.000 1.021 257 F CB 1.076 40.104 39.000 0.047 0.000 1.160 257 F HN 0.693 nan 8.300 nan 0.000 0.451 258 E N 2.671 122.753 120.200 -0.196 0.000 2.430 258 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 258 E C -0.894 175.573 176.600 -0.221 0.000 1.003 258 E CA -1.287 55.042 56.400 -0.118 0.000 0.801 258 E CB 1.181 30.897 29.700 0.025 0.000 1.313 258 E HN 0.616 nan 8.360 nan 0.000 0.459 259 N N 0.214 118.845 118.700 -0.116 0.000 2.710 259 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 259 N C 0.706 176.111 175.510 -0.175 0.000 1.059 259 N CA 0.965 53.961 53.050 -0.090 0.000 0.720 259 N CB -1.154 37.310 38.487 -0.038 0.000 0.983 259 N HN 1.056 nan 8.380 nan 0.000 0.544 260 G N -1.833 106.773 108.800 -0.322 0.000 2.148 260 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 260 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 260 G C -0.401 174.159 174.900 -0.566 0.000 0.981 260 G CA 0.457 45.376 45.100 -0.302 0.000 0.670 260 G HN 0.423 nan 8.290 nan 0.000 0.528 261 Q N -0.233 118.979 119.800 -0.981 0.000 2.331 261 Q HA 0.480 4.820 4.340 -0.000 0.000 0.272 261 Q C -2.848 172.731 176.000 -0.702 0.000 1.062 261 Q CA -1.695 53.743 55.803 -0.609 0.000 0.806 261 Q CB 3.359 31.896 28.738 -0.336 0.000 1.312 261 Q HN 0.304 nan 8.270 nan 0.000 0.431 262 P HA 0.406 nan 4.420 nan 0.000 0.284 262 P C -1.130 175.745 177.300 -0.708 0.000 1.258 262 P CA -0.445 62.500 63.100 -0.258 0.000 0.824 262 P CB 0.994 32.690 31.700 -0.006 0.000 1.038 263 H N 0.559 119.442 119.070 -0.313 0.000 3.013 263 H HA 0.429 4.985 4.556 -0.000 0.000 0.326 263 H C -0.885 174.245 175.328 -0.331 0.000 0.973 263 H CA -0.174 55.761 56.048 -0.190 0.000 1.369 263 H CB 0.371 30.086 29.762 -0.078 0.000 1.598 263 H HN 0.200 nan 8.280 nan 0.000 0.518 264 F N 1.682 121.690 119.950 0.097 0.000 2.408 264 F HA 0.330 4.856 4.527 -0.000 0.000 0.344 264 F C 1.019 176.842 175.800 0.040 0.000 1.112 264 F CA -0.773 57.248 58.000 0.034 0.000 1.096 264 F CB 1.286 40.275 39.000 -0.019 0.000 1.129 264 F HN 0.466 nan 8.300 nan 0.000 0.486 265 S N 1.653 117.454 115.700 0.168 0.000 2.634 265 S HA 0.192 4.662 4.470 -0.000 0.000 0.261 265 S C -0.043 174.590 174.600 0.053 0.000 1.271 265 S CA -0.965 57.309 58.200 0.124 0.000 0.985 265 S CB 0.507 63.791 63.200 0.140 0.000 0.968 265 S HN 0.647 nan 8.310 nan 0.000 0.568 266 N N 0.234 118.922 118.700 -0.020 0.000 2.395 266 N HA 0.055 4.795 4.740 -0.000 0.000 0.246 266 N C -0.303 175.015 175.510 -0.321 0.000 1.246 266 N CA 0.104 53.028 53.050 -0.210 0.000 0.879 266 N CB 0.251 38.525 38.487 -0.355 0.000 1.098 266 N HN 0.646 nan 8.380 nan 0.000 0.444 267 R N 2.294 122.611 120.500 -0.304 0.000 2.294 267 R HA 0.289 4.629 4.340 -0.000 0.000 0.319 267 R C -1.238 174.954 176.300 -0.180 0.000 0.984 267 R CA -0.449 55.561 56.100 -0.150 0.000 0.861 267 R CB 0.378 30.651 30.300 -0.046 0.000 1.104 267 R HN 0.560 nan 8.270 nan 0.000 0.451 268 Y N 1.427 121.830 120.300 0.172 0.000 2.409 268 Y HA 0.247 4.796 4.550 -0.000 0.000 0.339 268 Y C 0.042 175.984 175.900 0.069 0.000 1.033 268 Y CA -0.727 57.449 58.100 0.127 0.000 1.094 268 Y CB 1.752 40.281 38.460 0.115 0.000 1.210 268 Y HN 0.514 nan 8.280 nan 0.000 0.456 269 E N 3.858 124.119 120.200 0.101 0.000 2.134 269 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 269 E C -1.435 175.093 176.600 -0.121 0.000 0.959 269 E CA -0.317 55.922 56.400 -0.268 0.000 0.783 269 E CB 0.627 30.114 29.700 -0.355 0.000 1.095 269 E HN 0.604 nan 8.360 nan 0.000 0.399 270 I N 4.137 124.591 120.570 -0.193 0.000 2.406 270 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 270 I C -0.738 175.321 176.117 -0.097 0.000 0.999 270 I CA -0.981 60.245 61.300 -0.122 0.000 1.124 270 I CB 1.374 39.200 38.000 -0.291 0.000 1.289 270 I HN 0.552 nan 8.210 nan 0.000 0.441 271 H N 6.214 125.225 119.070 -0.099 0.000 2.782 271 H HA 0.397 4.953 4.556 0.000 0.000 0.285 271 H C -0.183 175.125 175.328 -0.034 0.000 1.093 271 H CA -0.053 55.961 56.048 -0.057 0.000 1.410 271 H CB 0.496 30.236 29.762 -0.035 0.000 1.439 271 H HN 0.388 nan 8.280 nan 0.000 0.469 272 I N 3.923 124.528 120.570 0.059 0.000 2.441 272 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 272 I C 0.802 176.970 176.117 0.086 0.000 1.049 272 I CA -0.107 61.235 61.300 0.070 0.000 1.381 272 I CB 1.265 39.308 38.000 0.072 0.000 1.409 272 I HN 0.478 nan 8.210 nan 0.000 0.523 273 V N 3.575 123.528 119.914 0.064 0.000 2.492 273 V HA 0.059 4.179 4.120 -0.000 0.000 0.241 273 V C 0.256 176.363 176.094 0.022 0.000 1.041 273 V CA 1.256 63.581 62.300 0.042 0.000 1.057 273 V CB -0.126 31.707 31.823 0.017 0.000 0.711 273 V HN 0.793 nan 8.190 nan 0.000 0.468 274 D N -0.858 119.544 120.400 0.004 0.000 2.354 274 D HA 0.163 4.803 4.640 -0.000 0.000 0.230 274 D C 0.904 177.152 176.300 -0.086 0.000 1.361 274 D CA -0.369 53.615 54.000 -0.027 0.000 0.992 274 D CB 1.235 42.011 40.800 -0.041 0.000 1.409 274 D HN 0.247 nan 8.370 nan 0.000 0.573 275 R N 1.860 122.302 120.500 -0.096 0.000 2.276 275 R HA 0.085 4.425 4.340 -0.000 0.000 0.203 275 R C 0.150 176.288 176.300 -0.270 0.000 1.017 275 R CA 0.151 56.085 56.100 -0.276 0.000 1.010 275 R CB -0.041 30.176 30.300 -0.139 0.000 0.900 275 R HN 0.114 nan 8.270 nan 0.000 0.469 276 V N 2.089 121.930 119.914 -0.122 0.000 2.617 276 V HA 0.125 4.245 4.120 -0.000 0.000 0.304 276 V C 1.452 177.493 176.094 -0.088 0.000 1.040 276 V CA 1.572 63.834 62.300 -0.063 0.000 1.149 276 V CB 0.815 32.650 31.823 0.019 0.000 0.914 276 V HN 0.770 nan 8.190 nan 0.000 0.487 277 G N 3.562 112.326 108.800 -0.061 0.000 2.176 277 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 277 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 277 G C 0.938 175.778 174.900 -0.101 0.000 0.979 277 G CA 0.527 45.604 45.100 -0.039 0.000 0.641 277 G HN 1.313 nan 8.290 nan 0.000 0.530 278 A N 0.463 123.137 122.820 -0.244 0.000 1.873 278 A HA 0.356 4.676 4.320 -0.000 0.000 0.215 278 A C 2.820 180.354 177.584 -0.083 0.000 1.186 278 A CA 2.284 54.088 52.037 -0.388 0.000 0.616 278 A CB -1.080 17.297 19.000 -1.038 0.000 0.823 278 A HN 1.609 nan 8.150 nan 0.000 0.442 279 G N 0.018 108.846 108.800 0.047 0.000 2.442 279 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 279 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 279 G C 1.081 176.094 174.900 0.189 0.000 1.141 279 G CA 1.262 46.518 45.100 0.260 0.000 0.763 279 G HN 0.528 nan 8.290 nan 0.000 0.554 280 D N 0.822 121.258 120.400 0.061 0.000 2.183 280 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 280 D C 2.922 179.152 176.300 -0.117 0.000 0.969 280 D CA 1.425 55.419 54.000 -0.010 0.000 0.842 280 D CB -0.315 40.480 40.800 -0.008 0.000 0.957 280 D HN 0.503 nan 8.370 nan 0.000 0.484 281 S N 0.582 116.223 115.700 -0.099 0.000 2.383 281 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 281 S C 2.012 176.381 174.600 -0.385 0.000 1.026 281 S CA 0.249 58.288 58.200 -0.268 0.000 0.981 281 S CB -0.795 62.382 63.200 -0.038 0.000 0.818 281 S HN 0.205 nan 8.310 nan 0.000 0.472 282 F N 3.471 123.330 119.950 -0.151 0.000 2.065 282 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 282 F C 2.551 178.238 175.800 -0.188 0.000 1.112 282 F CA 1.157 59.123 58.000 -0.055 0.000 1.212 282 F CB -1.182 37.917 39.000 0.164 0.000 0.975 282 F HN 0.290 nan 8.300 nan 0.000 0.476 283 A N 0.471 123.065 122.820 -0.377 0.000 1.883 283 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 283 A C 2.555 179.769 177.584 -0.616 0.000 1.186 283 A CA 1.985 53.719 52.037 -0.504 0.000 0.624 283 A CB -1.885 16.931 19.000 -0.305 0.000 0.822 283 A HN 0.580 nan 8.150 nan 0.000 0.444 284 G N -0.557 107.850 108.800 -0.655 0.000 2.491 284 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 284 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 284 G C 1.767 176.203 174.900 -0.773 0.000 1.180 284 G CA 1.764 46.427 45.100 -0.728 0.000 0.774 284 G HN 0.905 nan 8.290 nan 0.000 0.562 285 A N 0.017 122.189 122.820 -1.079 0.000 1.930 285 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 285 A C 2.345 179.840 177.584 -0.149 0.000 1.175 285 A CA 1.601 53.437 52.037 -0.336 0.000 0.627 285 A CB -0.356 18.554 19.000 -0.151 0.000 0.815 285 A HN 0.425 nan 8.150 nan 0.000 0.443 286 L N -0.121 120.839 121.223 -0.438 0.000 2.093 286 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 286 L C 2.158 178.790 176.870 -0.395 0.000 1.085 286 L CA 1.511 56.110 54.840 -0.402 0.000 0.755 286 L CB -0.394 41.287 42.059 -0.631 0.000 0.904 286 L HN 0.425 nan 8.230 nan 0.000 0.435 287 I N -1.832 118.419 120.570 -0.532 0.000 2.179 287 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 287 I C 2.352 178.023 176.117 -0.743 0.000 1.088 287 I CA 1.544 62.303 61.300 -0.902 0.000 1.357 287 I CB -0.500 36.885 38.000 -1.024 0.000 1.051 287 I HN 0.308 nan 8.210 nan 0.000 0.409 288 Y N 1.840 121.821 120.300 -0.532 0.000 2.081 288 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 288 Y C 2.427 177.925 175.900 -0.669 0.000 1.163 288 Y CA 1.754 59.589 58.100 -0.442 0.000 1.135 288 Y CB -0.991 37.392 38.460 -0.129 0.000 0.970 288 Y HN 0.108 nan 8.280 nan 0.000 0.498 289 G N -1.264 107.114 108.800 -0.704 0.000 2.442 289 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 289 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 289 G C 1.801 176.232 174.900 -0.782 0.000 1.141 289 G CA 1.141 45.577 45.100 -1.108 0.000 0.763 289 G HN 0.470 nan 8.290 nan 0.000 0.554 290 S N 0.214 115.627 115.700 -0.480 0.000 2.368 290 S HA 0.116 4.586 4.470 -0.000 0.000 0.224 290 S C 1.370 175.816 174.600 -0.257 0.000 1.029 290 S CA 0.029 58.083 58.200 -0.244 0.000 0.988 290 S CB -0.174 63.011 63.200 -0.025 0.000 0.838 290 S HN 0.266 nan 8.310 nan 0.000 0.462 294 F N 2.665 122.508 119.950 -0.179 0.000 2.506 294 F HA 0.312 4.839 4.527 -0.000 0.000 0.351 294 F C 1.247 176.977 175.800 -0.118 0.000 1.136 294 F CA -1.224 56.682 58.000 -0.157 0.000 1.298 294 F CB 0.679 39.566 39.000 -0.189 0.000 1.145 294 F HN 0.437 nan 8.300 nan 0.000 0.593 295 D N -0.182 120.266 120.400 0.080 0.000 2.361 295 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 295 D C 0.863 177.123 176.300 -0.067 0.000 1.200 295 D CA -0.184 53.806 54.000 -0.016 0.000 0.915 295 D CB 0.405 41.180 40.800 -0.042 0.000 1.170 295 D HN 0.320 nan 8.370 nan 0.000 0.444 296 S N -0.206 115.368 115.700 -0.210 0.000 2.368 296 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 296 S C 1.620 175.967 174.600 -0.421 0.000 1.030 296 S CA 1.264 59.222 58.200 -0.403 0.000 0.999 296 S CB -0.389 62.315 63.200 -0.825 0.000 0.844 296 S HN 0.617 nan 8.310 nan 0.000 0.459 297 Q N 1.863 121.438 119.800 -0.375 0.000 2.084 297 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 297 Q C 2.000 177.997 176.000 -0.004 0.000 0.978 297 Q CA 1.673 57.417 55.803 -0.098 0.000 0.844 297 Q CB -0.285 28.464 28.738 0.020 0.000 0.898 297 Q HN 0.528 nan 8.270 nan 0.000 0.426 298 K N -0.127 120.255 120.400 -0.031 0.000 2.148 298 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 298 K C 1.834 178.490 176.600 0.094 0.000 1.050 298 K CA 1.167 57.436 56.287 -0.029 0.000 0.942 298 K CB -0.001 32.376 32.500 -0.205 0.000 0.724 298 K HN 0.070 nan 8.250 nan 0.000 0.446 299 K N 0.092 120.581 120.400 0.149 0.000 2.063 299 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 299 K C 2.126 178.880 176.600 0.256 0.000 1.048 299 K CA 1.391 57.830 56.287 0.255 0.000 0.928 299 K CB -0.140 32.436 32.500 0.126 0.000 0.713 299 K HN 0.241 nan 8.250 nan 0.000 0.442 300 A N 1.446 124.379 122.820 0.188 0.000 1.872 300 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 300 A C 1.934 179.673 177.584 0.259 0.000 1.187 300 A CA 1.251 53.422 52.037 0.224 0.000 0.614 300 A CB -0.196 18.901 19.000 0.162 0.000 0.826 300 A HN 0.143 nan 8.150 nan 0.000 0.442 301 E N -0.840 119.496 120.200 0.227 0.000 2.047 301 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 301 E C 1.784 178.559 176.600 0.292 0.000 0.987 301 E CA 1.003 57.545 56.400 0.237 0.000 0.799 301 E CB -0.561 29.244 29.700 0.174 0.000 0.752 301 E HN 0.666 nan 8.360 nan 0.000 0.449 302 F N 1.631 121.678 119.950 0.161 0.000 2.102 302 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 302 F C 2.298 178.243 175.800 0.241 0.000 1.105 302 F CA 1.755 59.872 58.000 0.195 0.000 1.239 302 F CB -0.198 38.955 39.000 0.254 0.000 0.991 302 F HN -0.002 nan 8.300 nan 0.000 0.474 303 A N 0.177 123.275 122.820 0.464 0.000 1.930 303 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 303 A C 2.360 180.195 177.584 0.417 0.000 1.175 303 A CA 1.498 53.749 52.037 0.357 0.000 0.627 303 A CB -1.509 17.662 19.000 0.286 0.000 0.815 303 A HN 0.500 nan 8.150 nan 0.000 0.443 304 A N 0.169 123.237 122.820 0.413 0.000 1.883 304 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 304 A C 2.543 180.329 177.584 0.336 0.000 1.186 304 A CA 2.365 54.664 52.037 0.437 0.000 0.624 304 A CB -1.194 18.047 19.000 0.402 0.000 0.822 304 A HN 1.114 nan 8.150 nan 0.000 0.444 305 A N -0.177 122.754 122.820 0.184 0.000 1.892 305 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 305 A C 2.545 180.056 177.584 -0.122 0.000 1.188 305 A CA 2.619 54.616 52.037 -0.067 0.000 0.631 305 A CB -1.158 17.812 19.000 -0.051 0.000 0.822 305 A HN 1.177 nan 8.150 nan 0.000 0.447 306 A N 0.005 122.771 122.820 -0.091 0.000 1.902 306 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 306 A C 2.527 180.137 177.584 0.043 0.000 1.181 306 A CA 2.475 54.488 52.037 -0.039 0.000 0.623 306 A CB -0.919 18.089 19.000 0.014 0.000 0.818 306 A HN 1.026 nan 8.150 nan 0.000 0.443 307 S N -1.209 114.570 115.700 0.131 0.000 2.414 307 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 307 S C 2.037 176.601 174.600 -0.060 0.000 1.022 307 S CA 0.994 59.269 58.200 0.124 0.000 0.958 307 S CB -1.402 62.081 63.200 0.471 0.000 0.797 307 S HN 0.739 nan 8.310 nan 0.000 0.493 308 C N 2.010 121.278 119.300 -0.052 0.000 2.393 308 C HA -0.007 4.453 4.460 -0.000 0.000 0.276 308 C C 2.591 177.490 174.990 -0.153 0.000 1.215 308 C CA 1.091 59.954 59.018 -0.259 0.000 1.743 308 C CB -1.748 25.695 27.740 -0.494 0.000 2.044 308 C HN 0.685 nan 8.230 nan 0.000 0.464 309 L N 0.881 122.021 121.223 -0.138 0.000 2.083 309 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 309 L C 2.702 179.546 176.870 -0.042 0.000 1.083 309 L CA 1.897 56.683 54.840 -0.091 0.000 0.752 309 L CB -0.730 41.276 42.059 -0.089 0.000 0.899 309 L HN 0.317 nan 8.230 nan 0.000 0.433 310 K N 0.214 120.591 120.400 -0.039 0.000 2.113 310 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 310 K C 1.865 178.408 176.600 -0.095 0.000 1.047 310 K CA 1.717 57.968 56.287 -0.060 0.000 0.928 310 K CB -0.411 32.030 32.500 -0.099 0.000 0.716 310 K HN 0.348 nan 8.250 nan 0.000 0.446 311 H N -1.083 117.865 119.070 -0.203 0.000 2.518 311 H HA -0.057 4.499 4.556 -0.000 0.000 0.292 311 H C 1.425 176.689 175.328 -0.108 0.000 1.068 311 H CA 1.805 57.739 56.048 -0.190 0.000 1.275 311 H CB -0.091 29.519 29.762 -0.254 0.000 1.375 311 H HN 0.517 nan 8.280 nan 0.000 0.563 312 T N -2.474 112.094 114.554 0.022 0.000 3.060 312 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 312 T C 0.559 175.258 174.700 -0.001 0.000 1.079 312 T CA -0.084 62.020 62.100 0.007 0.000 1.013 312 T CB 0.115 68.976 68.868 -0.012 0.000 0.975 312 T HN 0.071 nan 8.240 nan 0.000 0.518 313 I N 2.728 123.295 120.570 -0.005 0.000 2.355 313 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 313 I C -2.661 173.456 176.117 0.001 0.000 0.999 313 I CA -3.046 58.258 61.300 0.007 0.000 1.163 313 I CB 1.967 39.983 38.000 0.025 0.000 1.316 313 I HN -0.122 nan 8.210 nan 0.000 0.454 314 P HA 0.166 nan 4.420 nan 0.000 0.265 314 P C 0.357 177.649 177.300 -0.013 0.000 1.193 314 P CA 0.652 63.740 63.100 -0.020 0.000 0.765 314 P CB 0.561 32.248 31.700 -0.023 0.000 0.823 315 G N 3.234 112.004 108.800 -0.051 0.000 2.526 315 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.250 315 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.250 315 G C -0.133 174.731 174.900 -0.060 0.000 1.289 315 G CA -0.165 44.886 45.100 -0.081 0.000 0.947 315 G HN 0.360 nan 8.290 nan 0.000 0.517 316 D N -0.749 119.596 120.400 -0.092 0.000 2.380 316 D HA 0.287 4.927 4.640 -0.000 0.000 0.212 316 D C 0.714 177.129 176.300 0.193 0.000 1.021 316 D CA 0.644 54.649 54.000 0.009 0.000 0.884 316 D CB 0.135 40.927 40.800 -0.014 0.000 1.001 316 D HN 0.155 nan 8.370 nan 0.000 0.506 317 F N 1.222 121.090 119.950 -0.137 0.000 2.397 317 F HA 0.292 4.819 4.527 -0.000 0.000 0.331 317 F C 0.766 176.538 175.800 -0.046 0.000 1.090 317 F CA -2.515 55.356 58.000 -0.216 0.000 1.065 317 F CB 0.789 39.353 39.000 -0.726 0.000 1.184 317 F HN -0.329 nan 8.300 nan 0.000 0.499 318 V N 1.086 121.109 119.914 0.182 0.000 2.811 318 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 318 V C -0.377 175.860 176.094 0.239 0.000 1.063 318 V CA -0.601 61.794 62.300 0.159 0.000 1.088 318 V CB 0.966 32.864 31.823 0.125 0.000 0.982 318 V HN 0.401 nan 8.190 nan 0.000 0.485 319 V N 6.308 126.319 119.914 0.161 0.000 2.305 319 V HA 0.569 4.689 4.120 -0.000 0.000 0.275 319 V C -0.122 175.960 176.094 -0.019 0.000 1.020 319 V CA -0.130 62.221 62.300 0.085 0.000 0.811 319 V CB 0.424 32.287 31.823 0.067 0.000 1.031 319 V HN 0.824 nan 8.190 nan 0.000 0.439 320 L N 3.533 124.701 121.223 -0.091 0.000 2.466 320 L HA 0.642 4.982 4.340 -0.000 0.000 0.258 320 L C -0.035 176.724 176.870 -0.184 0.000 0.973 320 L CA -0.388 54.373 54.840 -0.131 0.000 0.826 320 L CB 3.001 44.971 42.059 -0.148 0.000 1.372 320 L HN 0.654 nan 8.230 nan 0.000 0.409 321 S N 0.678 116.288 115.700 -0.149 0.000 2.651 321 S HA 0.544 5.014 4.470 -0.000 0.000 0.291 321 S C 1.034 175.540 174.600 -0.157 0.000 1.141 321 S CA -0.808 57.300 58.200 -0.153 0.000 1.027 321 S CB 1.576 64.721 63.200 -0.090 0.000 1.043 321 S HN 0.547 nan 8.310 nan 0.000 0.530 322 I N 0.925 121.384 120.570 -0.184 0.000 2.208 322 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 322 I C 2.810 178.900 176.117 -0.044 0.000 1.097 322 I CA 1.950 63.171 61.300 -0.131 0.000 1.363 322 I CB -0.409 37.343 38.000 -0.413 0.000 1.051 322 I HN 0.929 nan 8.210 nan 0.000 0.413 323 E N 1.233 121.409 120.200 -0.040 0.000 2.085 323 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 323 E C 2.032 178.649 176.600 0.029 0.000 0.994 323 E CA 1.580 58.022 56.400 0.070 0.000 0.801 323 E CB 0.008 29.770 29.700 0.104 0.000 0.743 323 E HN 0.509 nan 8.360 nan 0.000 0.453 324 E N 0.292 120.480 120.200 -0.019 0.000 2.051 324 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 324 E C 2.234 178.799 176.600 -0.059 0.000 0.991 324 E CA 1.484 57.862 56.400 -0.037 0.000 0.799 324 E CB -0.121 29.545 29.700 -0.057 0.000 0.748 324 E HN 0.400 nan 8.360 nan 0.000 0.449 325 I N 1.140 121.643 120.570 -0.111 0.000 2.142 325 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 325 I C 2.277 178.324 176.117 -0.117 0.000 1.078 325 I CA 1.305 62.478 61.300 -0.211 0.000 1.343 325 I CB -0.348 37.350 38.000 -0.504 0.000 1.046 325 I HN 0.094 nan 8.210 nan 0.000 0.405 326 E N 0.763 120.972 120.200 0.015 0.000 2.118 326 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 326 E C 2.065 178.708 176.600 0.072 0.000 0.992 326 E CA 1.212 57.679 56.400 0.112 0.000 0.804 326 E CB -0.063 29.743 29.700 0.176 0.000 0.741 326 E HN 0.203 nan 8.360 nan 0.000 0.458 327 K N 1.072 121.501 120.400 0.048 0.000 2.063 327 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 327 K C 1.910 178.537 176.600 0.045 0.000 1.048 327 K CA 0.853 57.166 56.287 0.043 0.000 0.928 327 K CB -0.358 32.158 32.500 0.028 0.000 0.713 327 K HN 0.058 nan 8.250 nan 0.000 0.442 328 L N 0.277 121.517 121.223 0.030 0.000 2.007 328 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 328 L C 2.126 179.071 176.870 0.126 0.000 1.073 328 L CA 2.199 57.073 54.840 0.056 0.000 0.744 328 L CB -1.247 40.801 42.059 -0.018 0.000 0.898 328 L HN 0.203 nan 8.230 nan 0.000 0.435 329 A N -0.728 122.158 122.820 0.110 0.000 1.948 329 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 329 A C 2.417 180.076 177.584 0.126 0.000 1.177 329 A CA 2.260 54.391 52.037 0.156 0.000 0.636 329 A CB -1.283 17.800 19.000 0.139 0.000 0.815 329 A HN 0.695 nan 8.150 nan 0.000 0.449 330 S N -0.974 114.783 115.700 0.095 0.000 2.603 330 S HA 0.327 4.797 4.470 -0.000 0.000 0.229 330 S C 0.978 175.620 174.600 0.069 0.000 0.972 330 S CA 0.538 58.782 58.200 0.074 0.000 0.935 330 S CB -0.575 62.661 63.200 0.061 0.000 0.769 330 S HN 0.786 nan 8.310 nan 0.000 0.536 331 G N 0.000 108.852 108.800 0.086 0.000 5.446 331 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 331 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 331 G CA 0.000 45.145 45.100 0.075 0.000 0.502 331 G HN 0.000 nan 8.290 nan 0.000 0.925