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 3b5q_1_B DATA FIRST_RESID 14 DATA SEQUENCE EKPNFLIIQC DHLTQRVVGA YGQTQGCTLP IDEVASRGVI FSNAYVGCPL DATA SEQUENCE SQPSRAALWS GXXPHQTNVR SNSSEPVNTR LPENVPTLGS LFSESGYEAV DATA SEQUENCE HFGKTHDXGS LRGFKHKEPV AKPFTDPEFP VNNDSFLDVG TCEDAVAYLS DATA SEQUENCE NPPKEPFICI ADFQNPHNIC GFIGENAGVH TDRPISGPLP ELPDNFDVED DATA SEQUENCE WSNIPTPVQY ICCSHRRXTQ AAHWNEENYR HYIAAFQHYT KXVSKQVDSV DATA SEQUENCE LKALYSTPAG RNTIVVIXAD HGDGXASHRX VTKHISFYDE XTNVPFIFAG DATA SEQUENCE PGIKQQKKPV DHLLTQPTLD LLPTLCDLAG IAVPAEKAGI SLAPTLRGEK DATA SEQUENCE QKKSHPYVVS EWHSEYEYVT TPGRXVRGPR YKYTHYLEGN GEELYDXKKD DATA SEQUENCE PGERKNLAKD PKYSKILAEH RALLDDYITR SKDDYRSLKV DADPRCRNHT DATA SEQUENCE PGYPSHEGPG AREILKR 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.592 176.600 -0.013 0.000 1.382 14 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 14 E CB 0.000 nan 29.700 nan 0.000 0.812 15 K N 2.166 122.554 120.400 -0.020 0.000 2.382 15 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 15 K C -2.229 174.364 176.600 -0.011 0.000 1.009 15 K CA -0.861 55.437 56.287 0.019 0.000 0.970 15 K CB 0.821 33.323 32.500 0.002 0.000 0.934 15 K HN 0.380 nan 8.250 nan 0.000 0.479 16 P HA 0.050 nan 4.420 nan 0.000 0.275 16 P C -0.895 176.304 177.300 -0.168 0.000 1.227 16 P CA -0.330 62.676 63.100 -0.156 0.000 0.781 16 P CB 0.629 32.147 31.700 -0.304 0.000 0.906 17 N N 1.588 120.072 118.700 -0.359 0.000 2.467 17 N HA 0.321 5.061 4.740 -0.000 0.000 0.262 17 N C -0.503 174.665 175.510 -0.569 0.000 1.234 17 N CA 0.316 53.058 53.050 -0.513 0.000 0.952 17 N CB 0.151 38.004 38.487 -1.058 0.000 1.158 17 N HN 0.341 nan 8.380 nan 0.000 0.463 18 F N 0.469 120.375 119.950 -0.074 0.000 2.539 18 F HA 0.361 4.888 4.527 -0.000 0.000 0.318 18 F C -0.344 175.570 175.800 0.190 0.000 1.135 18 F CA -0.945 57.098 58.000 0.072 0.000 0.915 18 F CB 1.483 40.505 39.000 0.037 0.000 1.176 18 F HN 0.125 nan 8.300 nan 0.000 0.440 19 L N 5.424 126.846 121.223 0.332 0.000 2.316 19 L HA 0.662 5.001 4.340 -0.000 0.000 0.280 19 L C -1.186 175.811 176.870 0.212 0.000 1.006 19 L CA -0.554 54.457 54.840 0.286 0.000 0.836 19 L CB 0.735 42.932 42.059 0.229 0.000 1.221 19 L HN 0.442 nan 8.230 nan 0.000 0.418 20 I N 6.502 127.179 120.570 0.178 0.000 2.312 20 I HA 0.386 4.555 4.170 -0.000 0.000 0.290 20 I C -0.264 175.929 176.117 0.127 0.000 1.008 20 I CA 0.040 61.430 61.300 0.151 0.000 1.226 20 I CB 1.084 39.193 38.000 0.181 0.000 1.371 20 I HN 0.423 nan 8.210 nan 0.000 0.468 21 I N 6.255 126.908 120.570 0.139 0.000 2.330 21 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 21 I C -0.237 175.986 176.117 0.176 0.000 1.001 21 I CA -0.480 60.924 61.300 0.172 0.000 1.193 21 I CB 1.262 39.384 38.000 0.204 0.000 1.345 21 I HN 0.589 nan 8.210 nan 0.000 0.461 22 Q N 5.642 125.554 119.800 0.187 0.000 2.333 22 Q HA 0.538 4.878 4.340 -0.000 0.000 0.267 22 Q C -1.603 174.519 176.000 0.203 0.000 1.012 22 Q CA -0.549 55.354 55.803 0.166 0.000 0.824 22 Q CB 2.087 30.921 28.738 0.161 0.000 1.290 22 Q HN 0.734 nan 8.270 nan 0.000 0.449 23 C N 2.835 122.229 119.300 0.158 0.000 2.417 23 C HA 0.375 4.835 4.460 -0.000 0.000 0.324 23 C C -0.356 174.692 174.990 0.098 0.000 1.240 23 C CA -0.823 58.288 59.018 0.156 0.000 1.632 23 C CB 0.984 28.789 27.740 0.108 0.000 2.241 23 C HN 0.866 nan 8.230 nan 0.000 0.499 24 D N 0.935 121.410 120.400 0.124 0.000 2.339 24 D HA 0.242 4.882 4.640 -0.000 0.000 0.256 24 D C 0.906 177.358 176.300 0.254 0.000 1.214 24 D CA 0.943 55.017 54.000 0.124 0.000 0.877 24 D CB 0.095 41.017 40.800 0.203 0.000 1.111 24 D HN 0.836 nan 8.370 nan 0.000 0.478 25 H N 0.626 119.624 119.070 -0.121 0.000 3.829 25 H HA -0.201 4.355 4.556 -0.000 0.000 0.153 25 H C 0.133 175.600 175.328 0.230 0.000 0.816 25 H CA -0.055 56.053 56.048 0.100 0.000 1.249 25 H CB -1.034 28.928 29.762 0.333 0.000 0.854 25 H HN 0.320 nan 8.280 nan 0.000 0.467 26 L N 3.857 125.207 121.223 0.212 0.000 2.540 26 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 26 L C 1.033 178.006 176.870 0.171 0.000 1.212 26 L CA 1.297 56.246 54.840 0.182 0.000 0.893 26 L CB 0.645 42.757 42.059 0.089 0.000 1.138 26 L HN 0.302 nan 8.230 nan 0.000 0.491 27 T N 0.787 115.470 114.554 0.216 0.000 2.940 27 T HA 0.356 4.705 4.350 -0.000 0.000 0.288 27 T C 0.696 175.394 174.700 -0.004 0.000 1.033 27 T CA -0.724 61.440 62.100 0.106 0.000 1.033 27 T CB 1.284 70.236 68.868 0.140 0.000 1.079 27 T HN 0.662 nan 8.240 nan 0.000 0.496 28 Q N 0.053 119.751 119.800 -0.169 0.000 2.084 28 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 28 Q C 2.412 178.362 176.000 -0.083 0.000 0.978 28 Q CA 1.334 56.902 55.803 -0.391 0.000 0.844 28 Q CB -0.151 28.175 28.738 -0.687 0.000 0.898 28 Q HN 0.686 nan 8.270 nan 0.000 0.426 29 R N 0.225 120.717 120.500 -0.013 0.000 2.105 29 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 29 R C 2.022 178.381 176.300 0.098 0.000 1.135 29 R CA 1.192 57.322 56.100 0.050 0.000 0.967 29 R CB -0.163 30.160 30.300 0.037 0.000 0.861 29 R HN 0.140 nan 8.270 nan 0.000 0.442 30 V N 0.424 120.418 119.914 0.134 0.000 3.235 30 V HA 0.064 4.184 4.120 -0.000 0.000 0.259 30 V C 0.035 176.199 176.094 0.117 0.000 1.133 30 V CA 0.422 62.813 62.300 0.151 0.000 1.128 30 V CB 0.702 32.679 31.823 0.256 0.000 0.757 30 V HN 0.019 nan 8.190 nan 0.000 0.469 31 V N 1.486 121.487 119.914 0.145 0.000 2.408 31 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 31 V C 1.808 178.011 176.094 0.182 0.000 1.047 31 V CA 0.669 63.073 62.300 0.174 0.000 0.937 31 V CB 0.244 32.226 31.823 0.265 0.000 0.999 31 V HN 0.414 nan 8.190 nan 0.000 0.472 32 G N 4.252 113.115 108.800 0.105 0.000 2.503 32 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 32 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 32 G C 1.634 176.571 174.900 0.062 0.000 1.131 32 G CA 1.098 46.242 45.100 0.073 0.000 0.756 32 G HN 0.909 nan 8.290 nan 0.000 0.572 33 A N -0.199 122.646 122.820 0.041 0.000 2.032 33 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 33 A C 2.109 179.601 177.584 -0.154 0.000 1.165 33 A CA 1.553 53.548 52.037 -0.070 0.000 0.645 33 A CB -0.552 18.371 19.000 -0.127 0.000 0.807 33 A HN 0.500 nan 8.150 nan 0.000 0.453 34 Y N -1.252 119.070 120.300 0.036 0.000 2.511 34 Y HA 0.315 4.865 4.550 -0.000 0.000 0.279 34 Y C 1.867 177.787 175.900 0.033 0.000 1.157 34 Y CA 0.551 58.675 58.100 0.040 0.000 1.300 34 Y CB 0.150 38.641 38.460 0.051 0.000 1.052 34 Y HN 0.470 nan 8.280 nan 0.000 0.529 35 G N -0.283 108.592 108.800 0.124 0.000 2.132 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.234 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.234 35 G C 0.965 175.910 174.900 0.074 0.000 0.989 35 G CA 0.459 45.603 45.100 0.074 0.000 0.676 35 G HN 0.346 nan 8.290 nan 0.000 0.522 36 Q N -0.654 119.201 119.800 0.092 0.000 2.402 36 Q HA 0.152 4.492 4.340 -0.000 0.000 0.231 36 Q C 0.390 176.422 176.000 0.055 0.000 0.888 36 Q CA 1.221 57.066 55.803 0.069 0.000 0.938 36 Q CB 0.944 29.726 28.738 0.074 0.000 1.086 36 Q HN 0.481 nan 8.270 nan 0.000 0.543 37 T N 1.357 115.947 114.554 0.061 0.000 2.949 37 T HA 0.438 4.787 4.350 -0.000 0.000 0.300 37 T C -0.531 174.192 174.700 0.038 0.000 0.988 37 T CA -0.325 61.803 62.100 0.048 0.000 0.993 37 T CB 1.560 70.463 68.868 0.059 0.000 0.984 37 T HN 0.185 nan 8.240 nan 0.000 0.442 38 Q N 0.701 120.515 119.800 0.023 0.000 2.259 38 Q HA 0.618 4.958 4.340 -0.000 0.000 0.249 38 Q C 1.282 177.285 176.000 0.006 0.000 0.914 38 Q CA -0.112 55.700 55.803 0.014 0.000 0.904 38 Q CB 0.539 29.282 28.738 0.008 0.000 1.213 38 Q HN 1.738 nan 8.270 nan 0.000 0.428 39 G N -0.819 107.981 108.800 -0.000 0.000 2.195 39 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 39 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 39 G C 1.132 176.017 174.900 -0.025 0.000 0.984 39 G CA 0.596 45.689 45.100 -0.013 0.000 0.633 39 G HN 1.186 nan 8.290 nan 0.000 0.525 40 C N 0.857 120.145 119.300 -0.021 0.000 2.634 40 C HA 0.514 4.974 4.460 -0.000 0.000 0.268 40 C C 1.903 176.862 174.990 -0.052 0.000 1.322 40 C CA 1.665 60.655 59.018 -0.046 0.000 1.737 40 C CB -0.461 27.255 27.740 -0.040 0.000 1.976 40 C HN 1.064 nan 8.230 nan 0.000 0.547 41 T N -3.766 110.773 114.554 -0.024 0.000 3.884 41 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 41 T C 0.881 175.577 174.700 -0.007 0.000 0.961 41 T CA -0.116 61.973 62.100 -0.019 0.000 1.071 41 T CB -0.604 68.271 68.868 0.011 0.000 1.121 41 T HN 0.019 nan 8.240 nan 0.000 0.496 42 L N 1.070 122.284 121.223 -0.015 0.000 2.021 42 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 42 L C -0.089 176.780 176.870 -0.002 0.000 1.074 42 L CA 2.404 57.239 54.840 -0.008 0.000 0.760 42 L CB -1.844 40.206 42.059 -0.015 0.000 0.889 42 L HN 0.468 nan 8.230 nan 0.000 0.433 43 P HA -0.105 nan 4.420 nan 0.000 0.218 43 P C 1.836 179.153 177.300 0.028 0.000 1.149 43 P CA 1.348 64.454 63.100 0.011 0.000 0.817 43 P CB -0.038 31.662 31.700 0.001 0.000 0.785 44 I N -0.327 120.257 120.570 0.025 0.000 2.286 44 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 44 I C 1.656 177.797 176.117 0.040 0.000 1.104 44 I CA 1.387 62.713 61.300 0.043 0.000 1.397 44 I CB -0.688 37.344 38.000 0.052 0.000 1.072 44 I HN -0.086 nan 8.210 nan 0.000 0.417 45 D N 0.939 121.355 120.400 0.027 0.000 2.182 45 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 45 D C 2.036 178.339 176.300 0.005 0.000 0.986 45 D CA 1.149 55.156 54.000 0.012 0.000 0.847 45 D CB -0.228 40.576 40.800 0.007 0.000 0.942 45 D HN 0.439 nan 8.370 nan 0.000 0.467 46 E N 0.244 120.452 120.200 0.013 0.000 2.107 46 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 46 E C 2.340 178.952 176.600 0.021 0.000 0.982 46 E CA 0.338 56.745 56.400 0.010 0.000 0.809 46 E CB 0.193 29.899 29.700 0.010 0.000 0.756 46 E HN 0.122 nan 8.360 nan 0.000 0.459 47 V N 1.750 121.691 119.914 0.044 0.000 2.295 47 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 47 V C 2.467 178.584 176.094 0.038 0.000 1.049 47 V CA 1.872 64.210 62.300 0.062 0.000 1.024 47 V CB -0.823 31.052 31.823 0.087 0.000 0.648 47 V HN 0.269 nan 8.190 nan 0.000 0.447 48 A N -0.272 122.560 122.820 0.020 0.000 1.917 48 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 48 A C 2.467 180.034 177.584 -0.028 0.000 1.182 48 A CA 2.396 54.426 52.037 -0.013 0.000 0.633 48 A CB -0.843 18.132 19.000 -0.042 0.000 0.819 48 A HN 0.509 nan 8.150 nan 0.000 0.448 49 S N -0.625 115.061 115.700 -0.023 0.000 2.419 49 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 49 S C 1.846 176.434 174.600 -0.020 0.000 1.019 49 S CA 1.320 59.504 58.200 -0.026 0.000 0.982 49 S CB -0.261 62.925 63.200 -0.022 0.000 0.789 49 S HN 0.625 nan 8.310 nan 0.000 0.490 50 R N 0.172 120.668 120.500 -0.006 0.000 2.297 50 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 50 R C 1.276 177.581 176.300 0.008 0.000 0.943 50 R CA 0.486 56.585 56.100 -0.001 0.000 1.038 50 R CB 0.260 30.564 30.300 0.007 0.000 0.957 50 R HN 0.386 nan 8.270 nan 0.000 0.484 51 G N -0.041 108.764 108.800 0.009 0.000 3.265 51 G HA2 0.421 4.380 3.960 -0.000 0.000 0.171 51 G HA3 0.421 4.380 3.960 -0.000 0.000 0.171 51 G C -1.223 173.662 174.900 -0.025 0.000 1.110 51 G CA -0.260 44.851 45.100 0.018 0.000 0.855 51 G HN -0.066 nan 8.290 nan 0.000 0.658 52 V N 1.398 121.298 119.914 -0.024 0.000 2.656 52 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 52 V C -0.424 175.566 176.094 -0.172 0.000 1.051 52 V CA -0.631 61.577 62.300 -0.153 0.000 0.893 52 V CB 1.495 33.178 31.823 -0.233 0.000 0.999 52 V HN 0.811 nan 8.190 nan 0.000 0.426 53 I N 0.711 121.116 120.570 -0.276 0.000 2.530 53 I HA 0.703 4.873 4.170 -0.000 0.000 0.297 53 I C -1.448 174.482 176.117 -0.311 0.000 1.011 53 I CA -0.448 60.720 61.300 -0.220 0.000 1.107 53 I CB 1.893 39.697 38.000 -0.327 0.000 1.285 53 I HN 0.422 nan 8.210 nan 0.000 0.436 54 F N 3.963 124.037 119.950 0.208 0.000 2.410 54 F HA 0.372 4.898 4.527 -0.000 0.000 0.349 54 F C 1.517 177.540 175.800 0.372 0.000 1.117 54 F CA -0.175 57.979 58.000 0.257 0.000 1.104 54 F CB 1.916 41.112 39.000 0.328 0.000 1.122 54 F HN 0.561 nan 8.300 nan 0.000 0.483 55 S N 1.301 117.260 115.700 0.432 0.000 2.406 55 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 55 S C 0.471 175.234 174.600 0.270 0.000 1.020 55 S CA 0.749 59.182 58.200 0.388 0.000 0.965 55 S CB -0.162 63.193 63.200 0.258 0.000 0.798 55 S HN 0.505 nan 8.310 nan 0.000 0.488 56 N N 1.639 120.515 118.700 0.292 0.000 2.621 56 N HA 0.497 5.237 4.740 -0.000 0.000 0.237 56 N C -1.220 174.424 175.510 0.224 0.000 0.997 56 N CA 0.020 53.218 53.050 0.246 0.000 0.918 56 N CB 1.483 40.166 38.487 0.328 0.000 1.122 56 N HN 0.144 nan 8.380 nan 0.000 0.510 57 A N 2.803 125.622 122.820 -0.002 0.000 2.943 57 A HA 0.382 4.702 4.320 -0.000 0.000 0.327 57 A C -1.345 176.109 177.584 -0.218 0.000 1.141 57 A CA -0.521 51.510 52.037 -0.010 0.000 0.773 57 A CB 0.103 19.188 19.000 0.140 0.000 1.143 57 A HN 0.458 nan 8.150 nan 0.000 0.463 58 Y N 0.812 121.060 120.300 -0.087 0.000 2.323 58 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 58 Y C 0.738 176.551 175.900 -0.145 0.000 1.092 58 Y CA -0.452 57.593 58.100 -0.092 0.000 1.150 58 Y CB 1.888 40.300 38.460 -0.079 0.000 1.200 58 Y HN 0.551 nan 8.280 nan 0.000 0.472 59 V N 0.174 120.101 119.914 0.021 0.000 2.644 59 V HA 0.555 4.674 4.120 -0.000 0.000 0.295 59 V C 1.002 177.091 176.094 -0.008 0.000 1.053 59 V CA -0.208 62.066 62.300 -0.043 0.000 0.987 59 V CB 1.249 33.050 31.823 -0.036 0.000 1.006 59 V HN 0.974 nan 8.190 nan 0.000 0.472 60 G N 0.889 109.656 108.800 -0.054 0.000 2.498 60 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.219 60 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.219 60 G C 0.461 175.368 174.900 0.012 0.000 1.119 60 G CA 1.151 46.222 45.100 -0.048 0.000 0.766 60 G HN 1.155 nan 8.290 nan 0.000 0.552 61 C N 0.233 119.558 119.300 0.042 0.000 2.989 61 C HA 0.495 4.955 4.460 -0.000 0.000 0.397 61 C C -2.542 172.510 174.990 0.104 0.000 1.022 61 C CA -1.548 57.533 59.018 0.104 0.000 1.232 61 C CB 1.977 29.728 27.740 0.018 0.000 1.638 61 C HN 0.105 nan 8.230 nan 0.000 0.534 62 P HA 0.316 nan 4.420 nan 0.000 0.231 62 P C -0.752 176.455 177.300 -0.155 0.000 1.756 62 P CA 0.308 63.426 63.100 0.031 0.000 0.990 62 P CB -0.194 31.517 31.700 0.019 0.000 1.973 63 L N -0.490 120.637 121.223 -0.161 0.000 2.591 63 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 63 L C 1.373 178.243 176.870 0.000 0.000 0.935 63 L CA -0.223 54.504 54.840 -0.189 0.000 0.873 63 L CB 1.475 43.462 42.059 -0.121 0.000 1.397 63 L HN -0.197 nan 8.230 nan 0.000 0.414 64 S N 1.526 117.313 115.700 0.146 0.000 2.351 64 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 64 S C 1.432 176.048 174.600 0.027 0.000 1.035 64 S CA 2.187 60.554 58.200 0.278 0.000 1.031 64 S CB -0.103 63.399 63.200 0.503 0.000 0.928 64 S HN 0.784 nan 8.310 nan 0.000 0.433 65 Q N 0.610 120.260 119.800 -0.250 0.000 2.046 65 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 65 Q C -0.810 175.042 176.000 -0.247 0.000 0.975 65 Q CA 1.500 57.009 55.803 -0.489 0.000 0.836 65 Q CB -0.711 27.581 28.738 -0.743 0.000 0.896 65 Q HN 0.456 nan 8.270 nan 0.000 0.428 66 P HA -0.163 nan 4.420 nan 0.000 0.215 66 P C 1.393 178.614 177.300 -0.133 0.000 1.153 66 P CA 2.161 65.160 63.100 -0.169 0.000 0.853 66 P CB -0.176 31.414 31.700 -0.183 0.000 0.788 67 S N -0.510 115.129 115.700 -0.102 0.000 2.383 67 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 67 S C 1.988 176.473 174.600 -0.191 0.000 1.026 67 S CA 0.790 58.926 58.200 -0.107 0.000 0.981 67 S CB -0.929 62.251 63.200 -0.033 0.000 0.818 67 S HN 0.061 nan 8.310 nan 0.000 0.472 68 R N 1.445 121.844 120.500 -0.170 0.000 2.090 68 R HA 0.226 4.566 4.340 -0.000 0.000 0.228 68 R C 2.723 178.911 176.300 -0.186 0.000 1.110 68 R CA 1.109 57.060 56.100 -0.248 0.000 0.973 68 R CB -0.677 29.615 30.300 -0.013 0.000 0.869 68 R HN 0.556 nan 8.270 nan 0.000 0.440 69 A N 1.171 123.933 122.820 -0.097 0.000 1.969 69 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 69 A C 2.306 179.851 177.584 -0.065 0.000 1.169 69 A CA 1.551 53.562 52.037 -0.042 0.000 0.635 69 A CB -0.497 18.460 19.000 -0.072 0.000 0.810 69 A HN 0.378 nan 8.150 nan 0.000 0.445 70 A N -0.352 122.394 122.820 -0.124 0.000 1.872 70 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 70 A C 2.133 179.629 177.584 -0.147 0.000 1.187 70 A CA 1.586 53.548 52.037 -0.125 0.000 0.614 70 A CB -0.653 18.267 19.000 -0.134 0.000 0.826 70 A HN 0.704 nan 8.150 nan 0.000 0.442 71 L N -1.092 119.963 121.223 -0.280 0.000 1.994 71 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 71 L C 2.174 178.905 176.870 -0.231 0.000 1.071 71 L CA 1.988 56.592 54.840 -0.393 0.000 0.745 71 L CB -0.759 40.827 42.059 -0.789 0.000 0.892 71 L HN 0.601 nan 8.230 nan 0.000 0.431 72 W N -0.798 120.495 121.300 -0.010 0.000 2.678 72 W HA 0.022 4.681 4.660 -0.000 0.000 0.256 72 W C 2.439 178.976 176.519 0.029 0.000 1.280 72 W CA 0.442 57.800 57.345 0.021 0.000 1.345 72 W CB -0.453 29.016 29.460 0.014 0.000 1.118 72 W HN 0.400 nan 8.180 nan 0.000 0.629 73 S N -0.394 115.407 115.700 0.167 0.000 2.535 73 S HA 0.476 4.945 4.470 -0.000 0.000 0.214 73 S C 1.261 175.890 174.600 0.048 0.000 0.980 73 S CA 0.231 58.487 58.200 0.093 0.000 0.907 73 S CB -0.385 62.843 63.200 0.047 0.000 0.790 73 S HN 0.339 nan 8.310 nan 0.000 0.510 78 H N 1.140 120.190 119.070 -0.035 0.000 2.491 78 H HA 0.066 4.622 4.556 -0.000 0.000 0.290 78 H C 1.132 176.431 175.328 -0.048 0.000 1.050 78 H CA 1.335 57.356 56.048 -0.044 0.000 1.309 78 H CB 0.189 29.954 29.762 0.006 0.000 1.392 78 H HN 0.348 nan 8.280 nan 0.000 0.554 79 Q N 0.936 120.414 119.800 -0.537 0.000 2.212 79 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 79 Q C 2.417 178.322 176.000 -0.159 0.000 0.950 79 Q CA 1.603 57.211 55.803 -0.325 0.000 0.863 79 Q CB 0.223 28.725 28.738 -0.393 0.000 0.944 79 Q HN 0.652 nan 8.270 nan 0.000 0.465 80 T N -1.677 112.788 114.554 -0.148 0.000 3.023 80 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 80 T C 0.955 175.603 174.700 -0.087 0.000 1.093 80 T CA 0.800 62.841 62.100 -0.098 0.000 1.129 80 T CB -0.136 68.677 68.868 -0.092 0.000 0.899 80 T HN 0.320 nan 8.240 nan 0.000 0.491 81 N N -0.042 118.600 118.700 -0.097 0.000 2.741 81 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 81 N C -0.842 174.594 175.510 -0.124 0.000 1.112 81 N CA 0.742 53.731 53.050 -0.102 0.000 0.750 81 N CB -1.893 36.548 38.487 -0.075 0.000 1.119 81 N HN 0.455 nan 8.380 nan 0.000 0.561 82 V N 1.291 121.129 119.914 -0.127 0.000 2.304 82 V HA 0.285 4.404 4.120 -0.000 0.000 0.262 82 V C 1.273 177.258 176.094 -0.182 0.000 1.061 82 V CA -0.178 62.035 62.300 -0.144 0.000 0.872 82 V CB 1.030 32.776 31.823 -0.127 0.000 1.077 82 V HN 0.236 nan 8.190 nan 0.000 0.480 83 R N 2.057 122.421 120.500 -0.227 0.000 2.476 83 R HA 0.270 4.610 4.340 -0.000 0.000 0.276 83 R C 0.706 176.818 176.300 -0.315 0.000 0.941 83 R CA 0.282 56.212 56.100 -0.283 0.000 1.088 83 R CB 0.990 31.018 30.300 -0.454 0.000 1.216 83 R HN 0.706 nan 8.270 nan 0.000 0.533 84 S N -1.069 114.468 115.700 -0.272 0.000 2.794 84 S HA 0.285 4.755 4.470 -0.000 0.000 0.299 84 S C -0.160 174.282 174.600 -0.263 0.000 1.179 84 S CA -0.880 57.137 58.200 -0.306 0.000 0.838 84 S CB 1.336 64.400 63.200 -0.226 0.000 1.206 84 S HN -0.141 nan 8.310 nan 0.000 0.523 85 N N 0.899 119.411 118.700 -0.313 0.000 2.398 85 N HA 0.269 5.008 4.740 -0.000 0.000 0.188 85 N C -0.100 175.418 175.510 0.014 0.000 1.122 85 N CA 0.163 53.077 53.050 -0.227 0.000 0.866 85 N CB -0.104 38.135 38.487 -0.413 0.000 0.970 85 N HN 0.498 nan 8.380 nan 0.000 0.462 86 S N 0.085 115.798 115.700 0.022 0.000 2.572 86 S HA 0.134 4.603 4.470 -0.000 0.000 0.279 86 S C 0.903 175.535 174.600 0.053 0.000 1.341 86 S CA -0.572 57.698 58.200 0.117 0.000 1.043 86 S CB 0.823 64.061 63.200 0.065 0.000 0.887 86 S HN 0.428 nan 8.310 nan 0.000 0.516 87 S N 2.611 118.354 115.700 0.071 0.000 2.625 87 S HA 0.220 4.690 4.470 -0.000 0.000 0.258 87 S C -0.003 174.602 174.600 0.009 0.000 1.256 87 S CA -0.784 57.437 58.200 0.036 0.000 0.983 87 S CB -0.013 63.214 63.200 0.045 0.000 1.032 87 S HN 0.697 nan 8.310 nan 0.000 0.572 88 E N 1.503 121.704 120.200 0.002 0.000 2.390 88 E HA 0.145 4.495 4.350 -0.000 0.000 0.261 88 E C -1.348 175.250 176.600 -0.003 0.000 1.076 88 E CA -1.545 54.851 56.400 -0.006 0.000 0.905 88 E CB -0.005 29.690 29.700 -0.008 0.000 0.984 88 E HN 0.583 nan 8.360 nan 0.000 0.427 89 P HA -0.046 nan 4.420 nan 0.000 0.236 89 P C 1.325 178.614 177.300 -0.018 0.000 1.177 89 P CA 0.446 63.539 63.100 -0.011 0.000 0.773 89 P CB 0.173 31.867 31.700 -0.009 0.000 0.878 90 V N 0.221 120.126 119.914 -0.016 0.000 2.252 90 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 90 V C 1.070 177.138 176.094 -0.045 0.000 1.056 90 V CA 1.598 63.884 62.300 -0.023 0.000 1.022 90 V CB -1.148 30.666 31.823 -0.015 0.000 0.641 90 V HN 0.235 nan 8.190 nan 0.000 0.445 91 N N -0.027 118.645 118.700 -0.048 0.000 2.319 91 N HA 0.416 5.155 4.740 -0.000 0.000 0.305 91 N C -0.549 174.931 175.510 -0.050 0.000 1.103 91 N CA -0.175 52.834 53.050 -0.067 0.000 0.815 91 N CB 1.870 40.306 38.487 -0.085 0.000 1.288 91 N HN 0.365 nan 8.380 nan 0.000 0.493 92 T N 0.273 114.794 114.554 -0.054 0.000 2.799 92 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 92 T C 0.632 175.309 174.700 -0.039 0.000 0.973 92 T CA -0.836 61.240 62.100 -0.040 0.000 1.035 92 T CB 1.257 70.103 68.868 -0.037 0.000 0.932 92 T HN 0.135 nan 8.240 nan 0.000 0.469 93 R N 1.611 122.094 120.500 -0.029 0.000 2.640 93 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 93 R C 0.064 176.350 176.300 -0.024 0.000 1.024 93 R CA -0.678 55.407 56.100 -0.026 0.000 1.085 93 R CB 0.295 30.584 30.300 -0.019 0.000 0.963 93 R HN 0.518 nan 8.270 nan 0.000 0.426 94 L N 5.372 126.582 121.223 -0.021 0.000 2.513 94 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 94 L C -1.996 174.867 176.870 -0.012 0.000 1.187 94 L CA -0.973 53.857 54.840 -0.016 0.000 0.895 94 L CB 0.309 42.365 42.059 -0.005 0.000 1.147 94 L HN 0.432 nan 8.230 nan 0.000 0.483 95 P HA 0.053 nan 4.420 nan 0.000 0.269 95 P C -0.142 177.153 177.300 -0.007 0.000 1.215 95 P CA -0.091 63.002 63.100 -0.011 0.000 0.780 95 P CB 0.466 32.160 31.700 -0.012 0.000 0.898 96 E N 1.310 121.506 120.200 -0.007 0.000 2.478 96 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 96 E C 1.071 177.667 176.600 -0.006 0.000 1.046 96 E CA 0.438 56.834 56.400 -0.007 0.000 0.870 96 E CB -0.202 29.494 29.700 -0.007 0.000 0.818 96 E HN 0.490 nan 8.360 nan 0.000 0.527 97 N N 0.329 119.026 118.700 -0.006 0.000 2.336 97 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 97 N C 0.234 175.741 175.510 -0.005 0.000 1.113 97 N CA 0.131 53.177 53.050 -0.006 0.000 0.858 97 N CB 0.226 38.709 38.487 -0.007 0.000 0.970 97 N HN -0.135 nan 8.380 nan 0.000 0.471 98 V N 3.074 122.986 119.914 -0.003 0.000 2.408 98 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 98 V C -2.093 174.005 176.094 0.007 0.000 1.047 98 V CA -1.437 60.863 62.300 0.000 0.000 0.937 98 V CB 0.922 32.744 31.823 -0.001 0.000 0.999 98 V HN 0.094 nan 8.190 nan 0.000 0.472 99 P HA 0.220 nan 4.420 nan 0.000 0.267 99 P C 0.004 177.326 177.300 0.036 0.000 1.205 99 P CA 0.136 63.244 63.100 0.014 0.000 0.765 99 P CB 0.434 32.139 31.700 0.009 0.000 0.828 100 T N -0.150 114.432 114.554 0.047 0.000 2.905 100 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 100 T C 0.925 175.693 174.700 0.113 0.000 1.031 100 T CA -0.792 61.366 62.100 0.096 0.000 1.002 100 T CB 0.513 69.445 68.868 0.107 0.000 1.200 100 T HN 0.112 nan 8.240 nan 0.000 0.560 101 L N 1.361 122.704 121.223 0.200 0.000 2.012 101 L HA 0.155 4.495 4.340 -0.000 0.000 0.210 101 L C 2.524 179.430 176.870 0.060 0.000 1.073 101 L CA 2.680 57.654 54.840 0.224 0.000 0.748 101 L CB -1.341 40.934 42.059 0.360 0.000 0.891 101 L HN 0.959 nan 8.230 nan 0.000 0.431 102 G N -1.453 107.266 108.800 -0.134 0.000 2.404 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 102 G C 1.640 176.355 174.900 -0.308 0.000 1.174 102 G CA 1.136 45.812 45.100 -0.707 0.000 0.780 102 G HN 0.591 nan 8.290 nan 0.000 0.537 103 S N 0.815 116.437 115.700 -0.130 0.000 2.348 103 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 103 S C 2.404 176.977 174.600 -0.045 0.000 1.033 103 S CA 1.258 59.416 58.200 -0.070 0.000 1.010 103 S CB -0.594 62.586 63.200 -0.033 0.000 0.891 103 S HN 0.261 nan 8.310 nan 0.000 0.442 104 L N -0.582 120.628 121.223 -0.021 0.000 2.013 104 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 104 L C 2.629 179.443 176.870 -0.095 0.000 1.073 104 L CA 1.796 56.608 54.840 -0.045 0.000 0.753 104 L CB -0.624 41.418 42.059 -0.029 0.000 0.890 104 L HN 0.242 nan 8.230 nan 0.000 0.432 105 F N -0.803 119.040 119.950 -0.179 0.000 2.163 105 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 105 F C 2.957 178.716 175.800 -0.069 0.000 1.094 105 F CA 1.693 59.572 58.000 -0.201 0.000 1.290 105 F CB -0.424 38.368 39.000 -0.346 0.000 1.017 105 F HN -0.018 nan 8.300 nan 0.000 0.483 106 S N -0.131 115.597 115.700 0.047 0.000 2.355 106 S HA -0.204 4.265 4.470 -0.000 0.000 0.222 106 S C 1.910 176.530 174.600 0.033 0.000 1.031 106 S CA 1.614 59.831 58.200 0.028 0.000 0.993 106 S CB -0.363 62.796 63.200 -0.069 0.000 0.859 106 S HN 0.438 nan 8.310 nan 0.000 0.453 107 E N 0.479 120.679 120.200 -0.001 0.000 2.265 107 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 107 E C 1.627 178.230 176.600 0.005 0.000 0.996 107 E CA 0.955 57.353 56.400 -0.003 0.000 0.832 107 E CB -0.072 29.617 29.700 -0.019 0.000 0.756 107 E HN 0.363 nan 8.360 nan 0.000 0.491 108 S N -0.916 114.789 115.700 0.009 0.000 2.593 108 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 108 S C 1.178 175.839 174.600 0.102 0.000 0.966 108 S CA 0.504 58.720 58.200 0.027 0.000 0.914 108 S CB 0.668 63.842 63.200 -0.043 0.000 0.776 108 S HN 0.518 nan 8.310 nan 0.000 0.523 109 G N 0.422 109.290 108.800 0.113 0.000 2.157 109 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 109 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 109 G C -0.119 174.868 174.900 0.146 0.000 0.982 109 G CA -0.359 44.803 45.100 0.102 0.000 0.650 109 G HN 0.480 nan 8.290 nan 0.000 0.527 110 Y N 1.088 121.453 120.300 0.109 0.000 2.346 110 Y HA 0.429 4.979 4.550 -0.000 0.000 0.330 110 Y C 1.001 176.997 175.900 0.159 0.000 1.178 110 Y CA -0.102 58.116 58.100 0.197 0.000 1.331 110 Y CB 0.769 39.452 38.460 0.373 0.000 1.253 110 Y HN 0.302 nan 8.280 nan 0.000 0.529 111 E N 2.348 122.734 120.200 0.309 0.000 2.299 111 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 111 E C -1.137 175.641 176.600 0.297 0.000 1.043 111 E CA -0.339 56.220 56.400 0.264 0.000 0.895 111 E CB 0.326 30.195 29.700 0.282 0.000 1.011 111 E HN 0.667 nan 8.360 nan 0.000 0.432 112 A N 4.805 127.701 122.820 0.127 0.000 2.285 112 A HA 0.483 4.803 4.320 -0.000 0.000 0.310 112 A C -0.715 176.922 177.584 0.090 0.000 1.266 112 A CA -0.680 51.373 52.037 0.027 0.000 0.832 112 A CB 0.788 19.517 19.000 -0.452 0.000 1.163 112 A HN 0.496 nan 8.150 nan 0.000 0.499 113 V N 0.463 120.432 119.914 0.092 0.000 2.769 113 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 113 V C -0.590 175.276 176.094 -0.380 0.000 1.061 113 V CA -0.683 61.466 62.300 -0.251 0.000 0.931 113 V CB 1.859 33.259 31.823 -0.706 0.000 1.010 113 V HN 0.920 nan 8.190 nan 0.000 0.433 114 H N 3.717 122.368 119.070 -0.697 0.000 2.609 114 H HA 0.628 5.184 4.556 -0.000 0.000 0.344 114 H C -2.209 172.612 175.328 -0.846 0.000 1.040 114 H CA -0.611 55.013 56.048 -0.705 0.000 1.216 114 H CB 1.671 31.126 29.762 -0.511 0.000 1.529 114 H HN 0.665 nan 8.280 nan 0.000 0.519 115 F N 2.536 122.076 119.950 -0.684 0.000 2.522 115 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 115 F C 1.156 176.628 175.800 -0.546 0.000 1.077 115 F CA 0.684 58.399 58.000 -0.475 0.000 0.944 115 F CB 1.910 40.671 39.000 -0.398 0.000 1.175 115 F HN 0.899 nan 8.300 nan 0.000 0.468 116 G N 1.824 110.632 108.800 0.012 0.000 2.445 116 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 116 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 116 G C -0.759 174.278 174.900 0.230 0.000 1.217 116 G CA -0.844 44.262 45.100 0.010 0.000 1.002 116 G HN 0.798 nan 8.290 nan 0.000 0.574 117 K N 0.804 121.290 120.400 0.143 0.000 2.412 117 K HA 0.473 4.793 4.320 -0.000 0.000 0.281 117 K C 1.725 178.445 176.600 0.201 0.000 1.027 117 K CA 0.885 57.258 56.287 0.143 0.000 0.989 117 K CB 0.509 33.062 32.500 0.088 0.000 0.935 117 K HN 0.820 nan 8.250 nan 0.000 0.475 118 T N 0.866 115.446 114.554 0.044 0.000 3.523 118 T HA -0.027 4.323 4.350 -0.000 0.000 0.216 118 T C 0.511 175.263 174.700 0.087 0.000 0.922 118 T CA 0.434 62.455 62.100 -0.131 0.000 1.558 118 T CB -0.606 68.034 68.868 -0.380 0.000 1.424 118 T HN 0.932 nan 8.240 nan 0.000 0.452 119 H N 2.764 121.808 119.070 -0.045 0.000 2.826 119 H HA -0.137 4.419 4.556 -0.000 0.000 0.306 119 H C -1.018 174.326 175.328 0.026 0.000 1.235 119 H CA 0.322 56.375 56.048 0.009 0.000 1.150 119 H CB -1.226 28.561 29.762 0.042 0.000 1.409 119 H HN 0.809 nan 8.280 nan 0.000 0.420 123 S N 0.280 116.006 115.700 0.043 0.000 2.515 123 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 123 S C 1.884 176.550 174.600 0.111 0.000 0.987 123 S CA 0.334 58.603 58.200 0.115 0.000 0.936 123 S CB -0.195 63.125 63.200 0.199 0.000 0.766 123 S HN 0.219 nan 8.310 nan 0.000 0.528 124 L N 1.078 122.278 121.223 -0.039 0.000 2.627 124 L HA 0.241 4.581 4.340 -0.000 0.000 0.233 124 L C 1.403 178.276 176.870 0.005 0.000 1.144 124 L CA -0.245 54.496 54.840 -0.166 0.000 0.892 124 L CB -0.261 41.505 42.059 -0.489 0.000 1.039 124 L HN 0.275 nan 8.230 nan 0.000 0.442 125 R N 0.397 120.899 120.500 0.003 0.000 2.538 125 R HA 0.139 4.479 4.340 -0.000 0.000 0.282 125 R C 1.115 177.402 176.300 -0.021 0.000 1.009 125 R CA 1.222 57.319 56.100 -0.006 0.000 1.063 125 R CB 0.272 30.568 30.300 -0.007 0.000 0.945 125 R HN 0.312 nan 8.270 nan 0.000 0.414 126 G N 3.608 112.371 108.800 -0.061 0.000 2.376 126 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.208 126 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.208 126 G C -0.181 174.560 174.900 -0.266 0.000 1.032 126 G CA -0.272 44.726 45.100 -0.170 0.000 0.641 126 G HN 0.512 nan 8.290 nan 0.000 0.503 127 F N 1.998 121.872 119.950 -0.126 0.000 2.399 127 F HA 0.563 5.090 4.527 -0.000 0.000 0.342 127 F C 0.901 176.629 175.800 -0.120 0.000 1.106 127 F CA -0.045 57.866 58.000 -0.149 0.000 1.196 127 F CB 1.596 40.455 39.000 -0.235 0.000 1.163 127 F HN -0.001 nan 8.300 nan 0.000 0.547 128 K N 3.151 123.586 120.400 0.058 0.000 2.273 128 K HA 0.141 4.461 4.320 -0.000 0.000 0.287 128 K C -0.974 175.593 176.600 -0.055 0.000 1.089 128 K CA -0.419 55.865 56.287 -0.005 0.000 0.909 128 K CB -0.569 31.908 32.500 -0.038 0.000 1.123 128 K HN 0.682 nan 8.250 nan 0.000 0.473 129 H N 2.149 121.154 119.070 -0.108 0.000 2.548 129 H HA 0.393 4.948 4.556 -0.000 0.000 0.331 129 H C -0.318 174.948 175.328 -0.104 0.000 1.093 129 H CA -0.069 55.902 56.048 -0.127 0.000 1.367 129 H CB 0.974 30.670 29.762 -0.111 0.000 1.455 129 H HN 0.528 nan 8.280 nan 0.000 0.519 130 K N 4.301 124.257 120.400 -0.740 0.000 2.307 130 K HA 0.145 4.465 4.320 -0.000 0.000 0.263 130 K C -0.783 175.399 176.600 -0.696 0.000 0.973 130 K CA -0.860 55.123 56.287 -0.506 0.000 0.846 130 K CB 1.100 33.575 32.500 -0.041 0.000 1.100 130 K HN 0.734 nan 8.250 nan 0.000 0.438 131 E N 5.679 125.615 120.200 -0.440 0.000 2.324 131 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 131 E C -2.185 174.409 176.600 -0.011 0.000 1.028 131 E CA -1.577 54.761 56.400 -0.102 0.000 0.890 131 E CB 0.699 30.440 29.700 0.069 0.000 1.004 131 E HN 0.281 nan 8.360 nan 0.000 0.431 132 P HA 0.053 nan 4.420 nan 0.000 0.274 132 P C -0.910 176.425 177.300 0.059 0.000 1.237 132 P CA -0.341 62.788 63.100 0.049 0.000 0.793 132 P CB 0.954 32.693 31.700 0.065 0.000 0.977 133 V N 1.661 121.608 119.914 0.054 0.000 2.417 133 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 133 V C 0.602 176.747 176.094 0.086 0.000 1.024 133 V CA -0.916 61.420 62.300 0.060 0.000 0.861 133 V CB 1.175 33.022 31.823 0.040 0.000 0.985 133 V HN 0.750 nan 8.190 nan 0.000 0.436 134 A N 5.838 128.723 122.820 0.108 0.000 2.488 134 A HA 0.486 4.805 4.320 -0.000 0.000 0.249 134 A C 0.201 177.850 177.584 0.107 0.000 1.083 134 A CA -0.116 52.020 52.037 0.166 0.000 0.768 134 A CB 0.064 19.195 19.000 0.219 0.000 1.017 134 A HN 0.654 nan 8.150 nan 0.000 0.496 135 K N 3.849 124.320 120.400 0.118 0.000 2.527 135 K HA 0.365 4.685 4.320 -0.000 0.000 0.240 135 K C -3.024 173.492 176.600 -0.140 0.000 0.989 135 K CA -1.724 54.576 56.287 0.021 0.000 0.985 135 K CB 1.355 33.896 32.500 0.068 0.000 1.221 135 K HN 0.374 nan 8.250 nan 0.000 0.458 136 P HA 0.231 nan 4.420 nan 0.000 0.272 136 P C -0.628 176.378 177.300 -0.490 0.000 1.223 136 P CA -0.180 62.220 63.100 -1.167 0.000 0.784 136 P CB 0.350 31.520 31.700 -0.884 0.000 0.923 137 F N -2.377 117.228 119.950 -0.576 0.000 2.779 137 F HA 0.710 5.236 4.527 -0.000 0.000 0.316 137 F C -1.295 174.527 175.800 0.037 0.000 1.164 137 F CA -0.870 57.046 58.000 -0.139 0.000 0.924 137 F CB 0.678 39.666 39.000 -0.021 0.000 1.348 137 F HN 0.032 nan 8.300 nan 0.000 0.467 138 T N 0.919 115.606 114.554 0.222 0.000 2.856 138 T HA 0.344 4.694 4.350 -0.000 0.000 0.283 138 T C -1.859 173.037 174.700 0.328 0.000 1.008 138 T CA -0.478 61.721 62.100 0.164 0.000 0.997 138 T CB 1.471 70.406 68.868 0.112 0.000 0.992 138 T HN 0.700 nan 8.240 nan 0.000 0.454 139 D N 2.636 123.198 120.400 0.269 0.000 2.391 139 D HA 0.294 4.933 4.640 -0.000 0.000 0.245 139 D C -1.534 174.881 176.300 0.193 0.000 1.069 139 D CA -2.104 52.093 54.000 0.328 0.000 0.831 139 D CB 2.328 43.385 40.800 0.428 0.000 1.204 139 D HN 0.186 nan 8.370 nan 0.000 0.503 140 P HA 0.067 nan 4.420 nan 0.000 0.237 140 P C 0.449 177.753 177.300 0.007 0.000 1.178 140 P CA 0.688 63.834 63.100 0.077 0.000 0.766 140 P CB 0.864 32.606 31.700 0.070 0.000 0.876 141 E N -1.960 118.227 120.200 -0.021 0.000 2.414 141 E HA 0.175 4.525 4.350 -0.000 0.000 0.208 141 E C -0.169 176.107 176.600 -0.540 0.000 0.820 141 E CA 0.072 56.302 56.400 -0.284 0.000 1.143 141 E CB 0.365 29.852 29.700 -0.355 0.000 1.150 141 E HN 0.156 nan 8.360 nan 0.000 0.540 142 F N 1.808 121.706 119.950 -0.086 0.000 2.532 142 F HA 0.369 4.896 4.527 -0.000 0.000 0.321 142 F C -2.265 173.631 175.800 0.160 0.000 1.089 142 F CA -2.888 55.106 58.000 -0.010 0.000 0.926 142 F CB 1.248 40.046 39.000 -0.335 0.000 1.168 142 F HN -0.225 nan 8.300 nan 0.000 0.459 143 P HA 0.193 nan 4.420 nan 0.000 0.271 143 P C -1.045 176.448 177.300 0.321 0.000 1.220 143 P CA -0.062 63.205 63.100 0.278 0.000 0.768 143 P CB 0.966 32.792 31.700 0.209 0.000 0.848 144 V N 0.698 120.694 119.914 0.137 0.000 2.769 144 V HA 0.765 4.885 4.120 -0.000 0.000 0.312 144 V C -0.259 175.618 176.094 -0.361 0.000 1.061 144 V CA -0.868 61.401 62.300 -0.052 0.000 0.931 144 V CB 1.790 33.585 31.823 -0.046 0.000 1.010 144 V HN 0.706 nan 8.190 nan 0.000 0.433 145 N N 1.750 120.044 118.700 -0.677 0.000 3.343 145 N HA 0.393 5.133 4.740 -0.000 0.000 0.330 145 N C 0.285 175.027 175.510 -1.279 0.000 1.560 145 N CA -0.831 51.730 53.050 -0.815 0.000 0.752 145 N CB 0.039 38.334 38.487 -0.321 0.000 1.863 145 N HN 0.361 nan 8.380 nan 0.000 0.636 146 N N -0.151 118.164 118.700 -0.642 0.000 2.513 146 N HA -0.095 4.645 4.740 -0.000 0.000 0.187 146 N C -0.002 175.410 175.510 -0.163 0.000 1.056 146 N CA 0.749 53.628 53.050 -0.285 0.000 0.907 146 N CB -0.360 38.116 38.487 -0.019 0.000 0.954 146 N HN 0.491 nan 8.380 nan 0.000 0.445 147 D N -0.086 120.194 120.400 -0.199 0.000 2.097 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 147 D C 1.744 178.024 176.300 -0.033 0.000 0.984 147 D CA 0.951 54.901 54.000 -0.082 0.000 0.826 147 D CB -0.374 40.402 40.800 -0.040 0.000 0.973 147 D HN 0.078 nan 8.370 nan 0.000 0.460 148 S N 0.185 115.811 115.700 -0.123 0.000 2.402 148 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 148 S C 1.615 176.448 174.600 0.389 0.000 1.021 148 S CA 0.477 58.740 58.200 0.104 0.000 0.974 148 S CB -0.147 63.116 63.200 0.105 0.000 0.800 148 S HN 0.145 nan 8.310 nan 0.000 0.484 149 F N 1.308 121.356 119.950 0.164 0.000 2.234 149 F HA 0.236 4.763 4.527 -0.000 0.000 0.296 149 F C 1.869 177.762 175.800 0.155 0.000 1.089 149 F CA -0.256 57.857 58.000 0.188 0.000 1.343 149 F CB -1.179 37.867 39.000 0.077 0.000 1.040 149 F HN 0.128 nan 8.300 nan 0.000 0.498 150 L N -0.348 121.048 121.223 0.289 0.000 2.093 150 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 150 L C 2.082 179.068 176.870 0.193 0.000 1.085 150 L CA 1.042 55.997 54.840 0.192 0.000 0.755 150 L CB -0.609 41.525 42.059 0.126 0.000 0.904 150 L HN -0.023 nan 8.230 nan 0.000 0.435 151 D N -0.222 120.320 120.400 0.237 0.000 2.158 151 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 151 D C 2.276 178.748 176.300 0.287 0.000 0.995 151 D CA 1.151 55.342 54.000 0.318 0.000 0.846 151 D CB -0.136 40.844 40.800 0.301 0.000 0.941 151 D HN 0.091 nan 8.370 nan 0.000 0.456 152 V N 0.389 120.449 119.914 0.243 0.000 2.407 152 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 152 V C 2.446 178.610 176.094 0.116 0.000 1.055 152 V CA 1.945 64.342 62.300 0.163 0.000 1.049 152 V CB -0.864 31.062 31.823 0.171 0.000 0.662 152 V HN 0.252 nan 8.190 nan 0.000 0.455 153 G N -0.613 108.258 108.800 0.118 0.000 2.396 153 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 153 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 153 G C 1.679 176.585 174.900 0.010 0.000 1.166 153 G CA 1.182 46.316 45.100 0.057 0.000 0.793 153 G HN 0.442 nan 8.290 nan 0.000 0.533 154 T N 0.172 114.743 114.554 0.028 0.000 2.720 154 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 154 T C 2.341 176.975 174.700 -0.110 0.000 1.037 154 T CA 1.330 63.379 62.100 -0.084 0.000 1.144 154 T CB -0.570 68.189 68.868 -0.181 0.000 0.864 154 T HN 0.359 nan 8.240 nan 0.000 0.444 155 C N 1.562 120.923 119.300 0.101 0.000 2.432 155 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 155 C C 2.674 177.648 174.990 -0.027 0.000 1.249 155 C CA 0.890 59.994 59.018 0.143 0.000 1.725 155 C CB -1.112 26.749 27.740 0.201 0.000 2.028 155 C HN 0.600 nan 8.230 nan 0.000 0.477 156 E N 0.303 120.474 120.200 -0.047 0.000 2.110 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 156 E C 1.712 178.201 176.600 -0.186 0.000 0.988 156 E CA 1.595 57.943 56.400 -0.088 0.000 0.804 156 E CB -0.168 29.499 29.700 -0.055 0.000 0.745 156 E HN 0.660 nan 8.360 nan 0.000 0.458 157 D N 0.386 120.613 120.400 -0.288 0.000 2.097 157 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 157 D C 1.885 177.638 176.300 -0.912 0.000 0.989 157 D CA 1.369 55.040 54.000 -0.548 0.000 0.827 157 D CB -0.229 40.209 40.800 -0.604 0.000 0.966 157 D HN 0.164 nan 8.370 nan 0.000 0.456 158 A N 0.594 122.898 122.820 -0.861 0.000 1.929 158 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 158 A C 2.520 179.946 177.584 -0.263 0.000 1.176 158 A CA 0.802 52.434 52.037 -0.675 0.000 0.628 158 A CB -0.626 18.170 19.000 -0.339 0.000 0.816 158 A HN 0.120 nan 8.150 nan 0.000 0.444 159 V N 0.007 119.810 119.914 -0.184 0.000 2.343 159 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 159 V C 3.060 179.090 176.094 -0.107 0.000 1.051 159 V CA 1.959 64.199 62.300 -0.101 0.000 1.036 159 V CB -1.165 30.617 31.823 -0.069 0.000 0.654 159 V HN 0.610 nan 8.190 nan 0.000 0.451 160 A N -0.999 121.738 122.820 -0.138 0.000 1.877 160 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 160 A C 2.161 179.699 177.584 -0.077 0.000 1.186 160 A CA 2.195 54.171 52.037 -0.101 0.000 0.620 160 A CB -0.789 18.150 19.000 -0.102 0.000 0.822 160 A HN 0.628 nan 8.150 nan 0.000 0.443 161 Y N 0.346 120.510 120.300 -0.226 0.000 2.114 161 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 161 Y C 1.893 177.692 175.900 -0.168 0.000 1.143 161 Y CA 2.055 60.062 58.100 -0.155 0.000 1.135 161 Y CB -0.268 38.136 38.460 -0.092 0.000 0.980 161 Y HN 0.191 nan 8.280 nan 0.000 0.499 162 L N -0.943 120.206 121.223 -0.124 0.000 2.492 162 L HA -0.078 4.262 4.340 -0.000 0.000 0.223 162 L C 2.226 179.005 176.870 -0.152 0.000 1.132 162 L CA 0.772 55.498 54.840 -0.190 0.000 0.850 162 L CB -0.357 41.673 42.059 -0.048 0.000 0.966 162 L HN 0.078 nan 8.230 nan 0.000 0.454 163 S N -0.241 115.384 115.700 -0.125 0.000 2.436 163 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 163 S C 0.869 175.410 174.600 -0.098 0.000 1.014 163 S CA 0.779 58.928 58.200 -0.085 0.000 0.950 163 S CB -0.191 62.969 63.200 -0.065 0.000 0.784 163 S HN 0.435 nan 8.310 nan 0.000 0.504 164 N N 1.119 119.726 118.700 -0.155 0.000 2.725 164 N HA 0.286 5.025 4.740 -0.000 0.000 0.248 164 N C -3.365 171.989 175.510 -0.260 0.000 1.402 164 N CA -1.519 51.441 53.050 -0.151 0.000 0.766 164 N CB 0.994 39.417 38.487 -0.107 0.000 1.223 164 N HN -0.069 nan 8.380 nan 0.000 0.515 165 P HA 0.420 nan 4.420 nan 0.000 0.287 165 P C -2.684 174.449 177.300 -0.278 0.000 1.281 165 P CA -1.138 61.669 63.100 -0.487 0.000 0.781 165 P CB 1.008 32.507 31.700 -0.336 0.000 0.903 166 P HA 0.394 nan 4.420 nan 0.000 0.286 166 P C 0.048 177.377 177.300 0.047 0.000 1.292 166 P CA -0.581 62.473 63.100 -0.076 0.000 0.842 166 P CB 0.845 32.529 31.700 -0.026 0.000 1.207 167 K N -0.849 119.618 120.400 0.112 0.000 2.373 167 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 167 K C 0.376 177.026 176.600 0.083 0.000 1.025 167 K CA 0.028 56.355 56.287 0.065 0.000 1.115 167 K CB -0.917 nan 32.500 nan 0.000 0.858 167 K HN 0.673 nan 8.250 nan 0.000 0.525 168 E N 0.482 120.782 120.200 0.167 0.000 7.656 168 E HA -0.106 4.244 4.350 -0.000 0.000 0.464 168 E C -2.581 174.013 176.600 -0.009 0.000 0.427 168 E CA 0.377 56.853 56.400 0.128 0.000 0.757 168 E CB 0.001 29.748 29.700 0.079 0.000 0.971 168 E HN 0.470 nan 8.360 nan 0.000 0.293 169 P HA 0.286 nan 4.420 nan 0.000 0.279 169 P C -0.848 176.430 177.300 -0.037 0.000 1.239 169 P CA -0.054 62.879 63.100 -0.278 0.000 0.789 169 P CB 0.242 31.511 31.700 -0.719 0.000 0.933 170 F N 1.122 121.198 119.950 0.210 0.000 2.579 170 F HA 0.767 5.293 4.527 -0.000 0.000 0.324 170 F C -0.977 175.188 175.800 0.608 0.000 1.058 170 F CA -1.793 56.458 58.000 0.418 0.000 0.944 170 F CB 1.227 40.447 39.000 0.367 0.000 1.245 170 F HN 0.202 nan 8.300 nan 0.000 0.477 171 I N 3.283 124.312 120.570 0.765 0.000 2.447 171 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 171 I C -1.659 174.730 176.117 0.452 0.000 1.023 171 I CA -0.438 61.144 61.300 0.471 0.000 1.083 171 I CB 0.994 38.914 38.000 -0.134 0.000 1.245 171 I HN 1.033 nan 8.210 nan 0.000 0.434 172 C N 8.356 127.916 119.300 0.433 0.000 2.408 172 C HA 0.653 5.113 4.460 -0.000 0.000 0.321 172 C C -0.489 174.522 174.990 0.035 0.000 1.245 172 C CA -0.611 58.520 59.018 0.187 0.000 1.523 172 C CB 0.498 28.381 27.740 0.238 0.000 2.178 172 C HN 0.716 nan 8.230 nan 0.000 0.488 173 I N 5.548 125.989 120.570 -0.216 0.000 2.378 173 I HA 0.511 4.680 4.170 -0.000 0.000 0.291 173 I C 0.412 176.319 176.117 -0.350 0.000 0.992 173 I CA -0.189 60.922 61.300 -0.315 0.000 1.154 173 I CB 1.609 39.249 38.000 -0.600 0.000 1.315 173 I HN 0.820 nan 8.210 nan 0.000 0.448 174 A N 5.124 127.821 122.820 -0.206 0.000 2.316 174 A HA 0.391 4.711 4.320 -0.000 0.000 0.324 174 A C -0.702 176.654 177.584 -0.380 0.000 1.375 174 A CA -0.540 51.297 52.037 -0.333 0.000 0.882 174 A CB 0.092 18.948 19.000 -0.239 0.000 1.152 174 A HN 0.598 nan 8.150 nan 0.000 0.512 175 D N 2.472 122.615 120.400 -0.428 0.000 2.428 175 D HA 0.413 5.053 4.640 -0.000 0.000 0.221 175 D C -0.799 175.377 176.300 -0.206 0.000 1.123 175 D CA 0.488 54.389 54.000 -0.164 0.000 0.869 175 D CB 0.328 41.139 40.800 0.017 0.000 1.032 175 D HN 0.331 nan 8.370 nan 0.000 0.506 176 F N 1.346 121.323 119.950 0.047 0.000 2.377 176 F HA 0.178 4.705 4.527 -0.000 0.000 0.328 176 F C 1.985 177.805 175.800 0.034 0.000 1.094 176 F CA -0.512 57.509 58.000 0.036 0.000 1.093 176 F CB 1.304 40.320 39.000 0.026 0.000 1.214 176 F HN 0.152 nan 8.300 nan 0.000 0.518 177 Q N 0.380 120.328 119.800 0.248 0.000 2.089 177 Q HA -0.004 4.336 4.340 -0.000 0.000 0.195 177 Q C 0.236 176.307 176.000 0.118 0.000 0.963 177 Q CA 0.696 56.567 55.803 0.112 0.000 0.834 177 Q CB -0.228 28.537 28.738 0.045 0.000 0.906 177 Q HN 0.523 nan 8.270 nan 0.000 0.452 178 N N 2.422 121.176 118.700 0.089 0.000 2.416 178 N HA 0.001 4.741 4.740 -0.000 0.000 0.246 178 N C -1.990 173.521 175.510 0.002 0.000 1.260 178 N CA -0.811 52.243 53.050 0.007 0.000 0.897 178 N CB 0.466 38.938 38.487 -0.025 0.000 1.110 178 N HN 0.038 nan 8.380 nan 0.000 0.439 179 P HA -0.021 nan 4.420 nan 0.000 0.255 179 P C 0.731 177.910 177.300 -0.201 0.000 1.427 179 P CA 0.354 63.336 63.100 -0.196 0.000 0.863 179 P CB -0.252 31.085 31.700 -0.606 0.000 1.444 180 H N 1.218 120.132 119.070 -0.259 0.000 2.489 180 H HA -0.121 4.434 4.556 -0.000 0.000 0.295 180 H C 1.347 176.454 175.328 -0.368 0.000 1.082 180 H CA 1.249 57.046 56.048 -0.419 0.000 1.295 180 H CB -0.551 29.141 29.762 -0.115 0.000 1.380 180 H HN 0.192 nan 8.280 nan 0.000 0.548 181 N N -0.097 118.380 118.700 -0.372 0.000 2.588 181 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 181 N C 1.849 176.968 175.510 -0.651 0.000 1.094 181 N CA 0.385 53.062 53.050 -0.622 0.000 0.921 181 N CB -0.115 37.769 38.487 -1.006 0.000 0.959 181 N HN 0.234 nan 8.380 nan 0.000 0.448 182 I N 0.247 120.567 120.570 -0.417 0.000 2.361 182 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 182 I C 1.777 177.980 176.117 0.144 0.000 1.133 182 I CA 0.943 62.267 61.300 0.041 0.000 1.413 182 I CB -0.392 37.712 38.000 0.173 0.000 1.073 182 I HN 0.291 nan 8.210 nan 0.000 0.424 183 C N 0.635 119.873 119.300 -0.104 0.000 2.413 183 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 183 C C 2.887 177.900 174.990 0.038 0.000 1.228 183 C CA 1.046 60.040 59.018 -0.040 0.000 1.731 183 C CB -2.130 25.457 27.740 -0.254 0.000 2.042 183 C HN 0.666 nan 8.230 nan 0.000 0.468 184 G N -0.594 108.196 108.800 -0.017 0.000 2.450 184 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 184 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 184 G C 1.416 176.383 174.900 0.111 0.000 1.130 184 G CA 0.914 46.024 45.100 0.017 0.000 0.760 184 G HN 0.520 nan 8.290 nan 0.000 0.557 185 F N 1.361 121.366 119.950 0.091 0.000 2.102 185 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 185 F C 2.497 178.432 175.800 0.225 0.000 1.105 185 F CA 1.267 59.396 58.000 0.215 0.000 1.239 185 F CB -0.164 39.060 39.000 0.374 0.000 0.991 185 F HN 0.108 nan 8.300 nan 0.000 0.474 186 I N 0.491 121.336 120.570 0.458 0.000 2.151 186 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 186 I C 2.796 178.953 176.117 0.067 0.000 1.080 186 I CA 1.574 63.094 61.300 0.367 0.000 1.339 186 I CB -1.462 36.698 38.000 0.266 0.000 1.039 186 I HN 0.340 nan 8.210 nan 0.000 0.409 187 G N 0.385 109.189 108.800 0.005 0.000 2.446 187 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 187 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 187 G C 1.508 176.346 174.900 -0.103 0.000 1.168 187 G CA 0.560 45.627 45.100 -0.056 0.000 0.771 187 G HN 0.350 nan 8.290 nan 0.000 0.551 188 E N 0.761 120.873 120.200 -0.147 0.000 2.265 188 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 188 E C 1.038 177.442 176.600 -0.327 0.000 0.996 188 E CA 0.633 56.904 56.400 -0.215 0.000 0.832 188 E CB -0.062 29.491 29.700 -0.244 0.000 0.756 188 E HN 0.475 nan 8.360 nan 0.000 0.491 189 N N 0.054 118.514 118.700 -0.399 0.000 2.291 189 N HA 0.168 4.908 4.740 -0.000 0.000 0.244 189 N C -0.392 174.917 175.510 -0.335 0.000 1.216 189 N CA -0.041 52.609 53.050 -0.667 0.000 0.879 189 N CB 1.151 39.082 38.487 -0.927 0.000 1.167 189 N HN -0.054 nan 8.380 nan 0.000 0.515 190 A N 0.658 123.414 122.820 -0.106 0.000 2.498 190 A HA 0.522 4.841 4.320 -0.000 0.000 0.239 190 A C 1.217 178.857 177.584 0.094 0.000 1.068 190 A CA 0.838 52.882 52.037 0.012 0.000 0.766 190 A CB -0.238 18.722 19.000 -0.066 0.000 1.003 190 A HN 0.401 nan 8.150 nan 0.000 0.497 191 G N -0.060 108.846 108.800 0.176 0.000 2.698 191 G HA2 0.031 3.991 3.960 -0.000 0.000 0.233 191 G HA3 0.031 3.991 3.960 -0.000 0.000 0.233 191 G C -0.100 175.068 174.900 0.447 0.000 1.352 191 G CA -0.452 44.788 45.100 0.234 0.000 0.879 191 G HN 1.716 nan 8.290 nan 0.000 0.567 192 V N 3.660 123.761 119.914 0.311 0.000 2.585 192 V HA 0.543 4.663 4.120 -0.000 0.000 0.296 192 V C 0.731 176.952 176.094 0.213 0.000 1.035 192 V CA 1.213 63.654 62.300 0.236 0.000 1.084 192 V CB 0.512 32.417 31.823 0.137 0.000 0.953 192 V HN 1.502 nan 8.190 nan 0.000 0.483 193 H N 1.308 120.375 119.070 -0.005 0.000 3.081 193 H HA 0.297 4.852 4.556 -0.000 0.000 0.322 193 H C -1.241 174.017 175.328 -0.117 0.000 1.266 193 H CA -0.783 55.225 56.048 -0.066 0.000 1.279 193 H CB 1.246 30.954 29.762 -0.089 0.000 1.954 193 H HN 0.419 nan 8.280 nan 0.000 0.530 194 T N 2.711 117.193 114.554 -0.120 0.000 2.845 194 T HA 0.146 4.495 4.350 -0.000 0.000 0.288 194 T C -0.086 174.524 174.700 -0.150 0.000 0.980 194 T CA -0.550 61.437 62.100 -0.190 0.000 1.071 194 T CB 0.691 69.494 68.868 -0.108 0.000 0.941 194 T HN 0.387 nan 8.240 nan 0.000 0.487 195 D N 2.401 122.622 120.400 -0.298 0.000 2.390 195 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 195 D C 0.690 176.849 176.300 -0.236 0.000 1.144 195 D CA -0.289 53.497 54.000 -0.355 0.000 0.880 195 D CB 0.815 41.017 40.800 -0.997 0.000 1.182 195 D HN 0.371 nan 8.370 nan 0.000 0.451 196 R N 3.612 124.025 120.500 -0.146 0.000 2.501 196 R HA 0.015 4.355 4.340 -0.000 0.000 0.319 196 R C -2.311 173.947 176.300 -0.070 0.000 0.913 196 R CA -0.533 55.506 56.100 -0.102 0.000 1.104 196 R CB -0.103 30.137 30.300 -0.101 0.000 0.901 196 R HN 0.112 nan 8.270 nan 0.000 0.407 197 P HA -0.029 nan 4.420 nan 0.000 0.264 197 P C -0.712 176.571 177.300 -0.029 0.000 1.179 197 P CA 0.395 63.500 63.100 0.009 0.000 0.763 197 P CB 0.345 32.037 31.700 -0.015 0.000 0.806 198 I N -1.871 118.701 120.570 0.003 0.000 3.074 198 I HA 0.517 4.687 4.170 -0.000 0.000 0.310 198 I C 0.933 177.036 176.117 -0.024 0.000 1.153 198 I CA -0.733 60.521 61.300 -0.076 0.000 0.993 198 I CB 2.150 40.071 38.000 -0.132 0.000 1.237 198 I HN 0.217 nan 8.210 nan 0.000 0.443 199 S N 2.254 117.946 115.700 -0.012 0.000 2.404 199 S HA 0.230 4.700 4.470 -0.000 0.000 0.223 199 S C 1.243 175.851 174.600 0.012 0.000 1.040 199 S CA 0.337 58.540 58.200 0.006 0.000 0.957 199 S CB -0.856 62.353 63.200 0.016 0.000 0.826 199 S HN 1.060 nan 8.310 nan 0.000 0.491 200 G N 3.134 111.952 108.800 0.030 0.000 2.661 200 G HA2 0.416 4.376 3.960 -0.000 0.000 0.272 200 G HA3 0.416 4.376 3.960 -0.000 0.000 0.272 200 G C -2.444 172.453 174.900 -0.006 0.000 1.296 200 G CA -0.785 44.328 45.100 0.022 0.000 0.998 200 G HN 0.460 nan 8.290 nan 0.000 0.553 201 P HA 0.290 nan 4.420 nan 0.000 0.284 201 P C -0.808 176.462 177.300 -0.049 0.000 1.253 201 P CA -0.726 62.358 63.100 -0.026 0.000 0.800 201 P CB 1.505 33.194 31.700 -0.018 0.000 0.961 202 L N 5.886 127.066 121.223 -0.072 0.000 2.313 202 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 202 L C -2.105 174.722 176.870 -0.071 0.000 1.092 202 L CA -1.822 52.948 54.840 -0.116 0.000 0.831 202 L CB -0.085 41.883 42.059 -0.151 0.000 1.159 202 L HN 0.285 nan 8.230 nan 0.000 0.442 203 P HA 0.074 nan 4.420 nan 0.000 0.269 203 P C -0.675 176.606 177.300 -0.032 0.000 1.215 203 P CA -0.250 62.831 63.100 -0.032 0.000 0.780 203 P CB 0.422 32.113 31.700 -0.015 0.000 0.898 204 E N 1.162 121.345 120.200 -0.028 0.000 2.374 204 E HA 0.168 4.517 4.350 -0.000 0.000 0.260 204 E C 0.312 176.882 176.600 -0.050 0.000 1.101 204 E CA -0.381 55.995 56.400 -0.041 0.000 0.907 204 E CB 0.444 30.124 29.700 -0.034 0.000 1.014 204 E HN 0.353 nan 8.360 nan 0.000 0.427 205 L N 3.404 124.566 121.223 -0.102 0.000 2.467 205 L HA 0.131 4.471 4.340 -0.000 0.000 0.270 205 L C -1.563 175.266 176.870 -0.068 0.000 1.205 205 L CA -1.392 53.360 54.840 -0.147 0.000 0.828 205 L CB -0.177 41.644 42.059 -0.395 0.000 1.101 205 L HN 0.298 nan 8.230 nan 0.000 0.479 206 P HA 0.047 nan 4.420 nan 0.000 0.272 206 P C -0.497 176.794 177.300 -0.016 0.000 1.240 206 P CA -0.396 62.695 63.100 -0.016 0.000 0.791 206 P CB 0.740 32.430 31.700 -0.016 0.000 0.978 207 D N 0.265 120.643 120.400 -0.035 0.000 2.264 207 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 207 D C 1.099 177.353 176.300 -0.077 0.000 0.966 207 D CA 1.192 55.168 54.000 -0.040 0.000 0.864 207 D CB -0.407 40.369 40.800 -0.041 0.000 0.933 207 D HN 0.497 nan 8.370 nan 0.000 0.499 208 N N 0.247 118.860 118.700 -0.145 0.000 2.279 208 N HA -0.065 4.675 4.740 -0.000 0.000 0.226 208 N C 1.192 176.491 175.510 -0.353 0.000 1.126 208 N CA -0.429 52.439 53.050 -0.303 0.000 0.846 208 N CB -0.691 37.514 38.487 -0.471 0.000 1.050 208 N HN 0.014 nan 8.380 nan 0.000 0.502 209 F N 1.600 121.373 119.950 -0.294 0.000 2.027 209 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 209 F C 0.530 176.164 175.800 -0.276 0.000 1.129 209 F CA 1.392 59.227 58.000 -0.274 0.000 1.195 209 F CB -0.544 38.328 39.000 -0.213 0.000 0.960 209 F HN 0.027 nan 8.300 nan 0.000 0.485 210 D N 0.206 120.273 120.400 -0.556 0.000 2.341 210 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 210 D C -0.818 175.175 176.300 -0.511 0.000 1.106 210 D CA -0.090 53.521 54.000 -0.648 0.000 0.905 210 D CB 1.297 41.911 40.800 -0.310 0.000 1.202 210 D HN -0.071 nan 8.370 nan 0.000 0.426 211 V N 4.288 123.839 119.914 -0.606 0.000 2.427 211 V HA 0.051 4.171 4.120 -0.000 0.000 0.268 211 V C 1.500 177.214 176.094 -0.632 0.000 1.046 211 V CA 0.027 61.877 62.300 -0.751 0.000 0.970 211 V CB 1.013 31.947 31.823 -1.482 0.000 1.001 211 V HN 0.573 nan 8.190 nan 0.000 0.476 212 E N 2.414 122.366 120.200 -0.412 0.000 2.208 212 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 212 E C 0.169 176.629 176.600 -0.233 0.000 0.988 212 E CA 0.812 57.059 56.400 -0.254 0.000 0.828 212 E CB 0.305 29.910 29.700 -0.158 0.000 0.763 212 E HN 0.727 nan 8.360 nan 0.000 0.478 213 D N -1.690 118.520 120.400 -0.315 0.000 2.354 213 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 213 D C -0.583 175.583 176.300 -0.223 0.000 1.361 213 D CA -0.465 53.422 54.000 -0.187 0.000 0.992 213 D CB -0.130 40.617 40.800 -0.089 0.000 1.409 213 D HN -0.085 nan 8.370 nan 0.000 0.573 214 W N 2.094 123.337 121.300 -0.096 0.000 2.392 214 W HA -0.112 4.548 4.660 -0.000 0.000 0.279 214 W C 2.361 178.822 176.519 -0.096 0.000 1.225 214 W CA 1.100 58.367 57.345 -0.130 0.000 1.233 214 W CB 0.096 29.463 29.460 -0.154 0.000 1.122 214 W HN 0.504 nan 8.180 nan 0.000 0.561 215 S N -0.539 115.242 115.700 0.134 0.000 2.607 215 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 215 S C 1.048 175.671 174.600 0.039 0.000 0.969 215 S CA 0.771 59.020 58.200 0.080 0.000 0.927 215 S CB -0.372 62.866 63.200 0.064 0.000 0.772 215 S HN 0.235 nan 8.310 nan 0.000 0.533 216 N N 1.018 119.724 118.700 0.010 0.000 2.365 216 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 216 N C -0.544 174.958 175.510 -0.014 0.000 1.287 216 N CA -0.534 52.510 53.050 -0.010 0.000 0.882 216 N CB 0.346 38.817 38.487 -0.027 0.000 1.250 216 N HN 0.686 nan 8.380 nan 0.000 0.507 217 I N -3.168 117.401 120.570 -0.002 0.000 2.934 217 I HA 0.718 4.888 4.170 -0.000 0.000 0.306 217 I C -2.562 173.555 176.117 -0.001 0.000 1.110 217 I CA -2.707 58.597 61.300 0.008 0.000 1.019 217 I CB 1.745 39.742 38.000 -0.004 0.000 1.227 217 I HN -0.236 nan 8.210 nan 0.000 0.434 218 P HA 0.134 nan 4.420 nan 0.000 0.269 218 P C 0.557 177.793 177.300 -0.106 0.000 1.215 218 P CA -0.090 62.959 63.100 -0.084 0.000 0.780 218 P CB 0.603 32.198 31.700 -0.174 0.000 0.898 219 T N 2.880 117.403 114.554 -0.051 0.000 2.699 219 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 219 T C -0.912 173.812 174.700 0.040 0.000 1.036 219 T CA 2.145 64.278 62.100 0.054 0.000 1.147 219 T CB -1.655 67.250 68.868 0.063 0.000 0.862 219 T HN 0.535 nan 8.240 nan 0.000 0.446 220 P HA 0.005 nan 4.420 nan 0.000 0.217 220 P C 1.591 178.769 177.300 -0.203 0.000 1.150 220 P CA 0.622 63.597 63.100 -0.208 0.000 0.832 220 P CB -0.224 31.203 31.700 -0.455 0.000 0.787 221 V N -0.225 119.511 119.914 -0.297 0.000 2.453 221 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 221 V C 2.531 178.696 176.094 0.119 0.000 1.048 221 V CA 1.639 63.861 62.300 -0.130 0.000 1.049 221 V CB -1.424 30.309 31.823 -0.150 0.000 0.672 221 V HN 0.127 nan 8.190 nan 0.000 0.457 222 Q N -0.978 118.858 119.800 0.060 0.000 2.181 222 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 222 Q C 1.298 177.194 176.000 -0.174 0.000 0.980 222 Q CA 1.848 57.645 55.803 -0.010 0.000 0.862 222 Q CB -0.071 28.516 28.738 -0.251 0.000 0.905 222 Q HN 0.750 nan 8.270 nan 0.000 0.429 223 Y N -1.033 119.360 120.300 0.156 0.000 2.636 223 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 223 Y C 1.261 177.191 175.900 0.050 0.000 1.177 223 Y CA -0.481 57.676 58.100 0.095 0.000 1.209 223 Y CB 0.258 38.712 38.460 -0.010 0.000 1.166 223 Y HN 0.056 nan 8.280 nan 0.000 0.531 224 I N -0.233 120.405 120.570 0.114 0.000 2.236 224 I HA -0.435 3.735 4.170 -0.000 0.000 0.249 224 I C 2.287 178.243 176.117 -0.268 0.000 1.102 224 I CA 1.594 62.853 61.300 -0.069 0.000 1.365 224 I CB -0.569 37.345 38.000 -0.144 0.000 1.051 224 I HN 0.456 nan 8.210 nan 0.000 0.420 225 C N -0.711 118.344 119.300 -0.408 0.000 2.410 225 C HA -0.157 4.302 4.460 -0.000 0.000 0.281 225 C C 2.866 177.575 174.990 -0.470 0.000 1.318 225 C CA 0.021 58.722 59.018 -0.528 0.000 1.776 225 C CB -2.039 25.461 27.740 -0.399 0.000 1.942 225 C HN 0.592 nan 8.230 nan 0.000 0.508 226 C N 1.762 121.026 119.300 -0.059 0.000 2.538 226 C HA 0.061 4.521 4.460 -0.000 0.000 0.281 226 C C 3.252 178.233 174.990 -0.015 0.000 1.320 226 C CA 1.342 60.415 59.018 0.091 0.000 1.714 226 C CB -1.062 26.843 27.740 0.275 0.000 2.095 226 C HN 0.821 nan 8.230 nan 0.000 0.497 227 S N -0.257 115.441 115.700 -0.003 0.000 2.470 227 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 227 S C 0.453 174.938 174.600 -0.191 0.000 1.006 227 S CA 0.703 58.916 58.200 0.022 0.000 0.934 227 S CB -0.465 62.876 63.200 0.235 0.000 0.778 227 S HN 0.742 nan 8.310 nan 0.000 0.517 228 H N 1.682 120.426 119.070 -0.543 0.000 2.595 228 H HA 0.535 5.091 4.556 -0.000 0.000 0.313 228 H C 0.981 176.051 175.328 -0.430 0.000 1.023 228 H CA -0.962 54.630 56.048 -0.759 0.000 1.218 228 H CB 1.282 30.486 29.762 -0.931 0.000 1.403 228 H HN 0.170 nan 8.280 nan 0.000 0.477 229 R N 3.627 123.894 120.500 -0.388 0.000 2.091 229 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 229 R C 0.334 176.308 176.300 -0.544 0.000 1.136 229 R CA 0.844 56.719 56.100 -0.376 0.000 0.959 229 R CB 0.138 30.315 30.300 -0.204 0.000 0.856 229 R HN 0.365 nan 8.270 nan 0.000 0.437 233 Q N 1.283 120.773 119.800 -0.516 0.000 2.224 233 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 233 Q C 2.061 177.626 176.000 -0.724 0.000 0.970 233 Q CA 1.394 56.920 55.803 -0.461 0.000 0.865 233 Q CB -0.039 28.483 28.738 -0.360 0.000 0.922 233 Q HN 0.543 nan 8.270 nan 0.000 0.445 234 A N -0.019 122.167 122.820 -1.057 0.000 2.348 234 A HA 0.413 4.733 4.320 -0.000 0.000 0.224 234 A C 1.955 178.981 177.584 -0.931 0.000 1.227 234 A CA 0.547 51.495 52.037 -1.815 0.000 0.885 234 A CB 0.015 17.823 19.000 -1.987 0.000 0.933 234 A HN 0.287 nan 8.150 nan 0.000 0.506 235 A N -0.168 122.280 122.820 -0.620 0.000 1.908 235 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 235 A C 1.654 179.203 177.584 -0.058 0.000 1.181 235 A CA 1.573 53.403 52.037 -0.345 0.000 0.627 235 A CB -0.694 17.986 19.000 -0.533 0.000 0.818 235 A HN 0.565 nan 8.150 nan 0.000 0.445 236 H N -2.596 116.500 119.070 0.043 0.000 2.517 236 H HA 0.078 4.634 4.556 -0.000 0.000 0.282 236 H C -0.569 174.940 175.328 0.300 0.000 1.023 236 H CA -1.097 55.043 56.048 0.153 0.000 1.169 236 H CB -0.397 29.430 29.762 0.110 0.000 1.454 236 H HN 0.513 nan 8.280 nan 0.000 0.556 237 W N 3.450 124.830 121.300 0.134 0.000 2.223 237 W HA -0.005 4.655 4.660 -0.000 0.000 0.334 237 W C 1.033 177.696 176.519 0.239 0.000 1.334 237 W CA -0.608 56.776 57.345 0.065 0.000 1.246 237 W CB -0.119 29.160 29.460 -0.302 0.000 1.184 237 W HN 0.311 nan 8.180 nan 0.000 0.563 238 N N -0.180 118.721 118.700 0.336 0.000 2.413 238 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 238 N C 0.753 176.470 175.510 0.344 0.000 1.238 238 N CA -0.271 52.958 53.050 0.298 0.000 0.972 238 N CB 0.292 38.852 38.487 0.122 0.000 1.210 238 N HN 0.212 nan 8.380 nan 0.000 0.547 239 E N -0.771 119.563 120.200 0.223 0.000 2.070 239 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 239 E C 1.460 178.116 176.600 0.093 0.000 1.004 239 E CA 1.853 58.303 56.400 0.083 0.000 0.805 239 E CB -0.744 28.929 29.700 -0.046 0.000 0.744 239 E HN 0.836 nan 8.360 nan 0.000 0.451 240 E N 0.213 120.452 120.200 0.065 0.000 2.153 240 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 240 E C 1.925 178.592 176.600 0.111 0.000 0.988 240 E CA 1.519 57.971 56.400 0.087 0.000 0.811 240 E CB -0.253 29.469 29.700 0.036 0.000 0.746 240 E HN 0.485 nan 8.360 nan 0.000 0.466 241 N N -1.157 117.500 118.700 -0.072 0.000 2.166 241 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 241 N C 1.404 176.799 175.510 -0.191 0.000 1.019 241 N CA 1.154 53.994 53.050 -0.350 0.000 0.856 241 N CB -0.122 37.930 38.487 -0.725 0.000 0.993 241 N HN 0.197 nan 8.380 nan 0.000 0.426 242 Y N 1.143 121.478 120.300 0.058 0.000 2.263 242 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 242 Y C 2.187 178.218 175.900 0.218 0.000 1.130 242 Y CA 0.880 59.132 58.100 0.253 0.000 1.179 242 Y CB 0.103 38.705 38.460 0.237 0.000 0.998 242 Y HN -0.037 nan 8.280 nan 0.000 0.532 243 R N -1.210 119.449 120.500 0.265 0.000 2.115 243 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 243 R C 1.638 177.990 176.300 0.087 0.000 1.111 243 R CA 1.457 57.635 56.100 0.130 0.000 0.976 243 R CB -0.447 29.875 30.300 0.035 0.000 0.870 243 R HN 0.433 nan 8.270 nan 0.000 0.445 244 H N -0.992 118.140 119.070 0.102 0.000 2.423 244 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 244 H C 1.599 176.965 175.328 0.065 0.000 1.075 244 H CA 1.638 57.755 56.048 0.116 0.000 1.342 244 H CB -0.139 29.717 29.762 0.156 0.000 1.395 244 H HN 0.226 nan 8.280 nan 0.000 0.530 245 Y N 0.883 121.266 120.300 0.139 0.000 2.128 245 Y HA -0.224 4.325 4.550 -0.000 0.000 0.284 245 Y C 2.019 177.934 175.900 0.024 0.000 1.154 245 Y CA 1.643 59.788 58.100 0.075 0.000 1.149 245 Y CB -0.462 38.248 38.460 0.415 0.000 0.976 245 Y HN 0.116 nan 8.280 nan 0.000 0.505 246 I N 0.272 120.915 120.570 0.121 0.000 2.286 246 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 246 I C 2.640 178.717 176.117 -0.068 0.000 1.115 246 I CA 1.157 62.470 61.300 0.021 0.000 1.392 246 I CB -0.700 37.365 38.000 0.108 0.000 1.065 246 I HN 0.361 nan 8.210 nan 0.000 0.418 247 A N 0.728 123.488 122.820 -0.100 0.000 1.930 247 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 247 A C 2.558 179.921 177.584 -0.369 0.000 1.175 247 A CA 1.571 53.523 52.037 -0.142 0.000 0.627 247 A CB -0.685 18.272 19.000 -0.073 0.000 0.815 247 A HN 0.405 nan 8.150 nan 0.000 0.443 248 A N -0.935 121.578 122.820 -0.512 0.000 1.877 248 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 248 A C 2.020 179.145 177.584 -0.765 0.000 1.186 248 A CA 1.611 53.062 52.037 -0.977 0.000 0.620 248 A CB -0.817 17.432 19.000 -1.251 0.000 0.822 248 A HN 0.588 nan 8.150 nan 0.000 0.443 249 F N 0.809 120.425 119.950 -0.557 0.000 2.091 249 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 249 F C 2.610 178.266 175.800 -0.241 0.000 1.103 249 F CA 2.416 60.229 58.000 -0.311 0.000 1.228 249 F CB -0.440 38.365 39.000 -0.326 0.000 0.984 249 F HN 0.342 nan 8.300 nan 0.000 0.477 250 Q N -1.563 118.133 119.800 -0.173 0.000 2.135 250 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 250 Q C 2.069 177.876 176.000 -0.321 0.000 0.981 250 Q CA 1.909 57.593 55.803 -0.198 0.000 0.856 250 Q CB -0.471 28.200 28.738 -0.112 0.000 0.902 250 Q HN 0.615 nan 8.270 nan 0.000 0.425 251 H N -0.572 118.118 119.070 -0.633 0.000 2.299 251 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 251 H C 1.346 176.336 175.328 -0.564 0.000 1.078 251 H CA 1.732 57.339 56.048 -0.734 0.000 1.323 251 H CB -0.048 28.864 29.762 -1.417 0.000 1.381 251 H HN 0.216 nan 8.280 nan 0.000 0.498 252 Y N -0.085 120.001 120.300 -0.357 0.000 2.333 252 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 252 Y C 2.739 178.421 175.900 -0.364 0.000 1.144 252 Y CA 1.416 59.325 58.100 -0.317 0.000 1.228 252 Y CB -0.851 37.444 38.460 -0.274 0.000 0.985 252 Y HN 0.263 nan 8.280 nan 0.000 0.542 253 T N -0.446 113.913 114.554 -0.326 0.000 2.812 253 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 253 T C 1.099 175.659 174.700 -0.235 0.000 1.042 253 T CA 0.582 62.503 62.100 -0.299 0.000 1.140 253 T CB -0.087 68.586 68.868 -0.324 0.000 0.870 253 T HN 0.148 nan 8.240 nan 0.000 0.445 257 S N 0.321 115.881 115.700 -0.234 0.000 2.402 257 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 257 S C 1.580 176.085 174.600 -0.159 0.000 1.021 257 S CA 1.778 59.872 58.200 -0.176 0.000 0.974 257 S CB -0.181 62.945 63.200 -0.124 0.000 0.800 257 S HN 0.627 nan 8.310 nan 0.000 0.484 258 K N 0.986 121.287 120.400 -0.165 0.000 2.147 258 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 258 K C 2.217 178.733 176.600 -0.140 0.000 1.049 258 K CA 1.063 57.269 56.287 -0.134 0.000 0.936 258 K CB -0.105 32.315 32.500 -0.133 0.000 0.722 258 K HN 0.425 nan 8.250 nan 0.000 0.446 259 Q N 0.070 119.741 119.800 -0.215 0.000 2.212 259 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 259 Q C 2.082 177.961 176.000 -0.200 0.000 0.950 259 Q CA 0.634 56.301 55.803 -0.227 0.000 0.863 259 Q CB 0.203 28.718 28.738 -0.371 0.000 0.944 259 Q HN 0.043 nan 8.270 nan 0.000 0.465 260 V N 1.398 121.157 119.914 -0.258 0.000 2.295 260 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 260 V C 1.847 177.933 176.094 -0.014 0.000 1.049 260 V CA 2.141 64.390 62.300 -0.085 0.000 1.024 260 V CB -0.521 31.255 31.823 -0.079 0.000 0.648 260 V HN 0.395 nan 8.190 nan 0.000 0.447 261 D N 0.140 120.518 120.400 -0.036 0.000 2.133 261 D HA -0.174 4.465 4.640 -0.000 0.000 0.195 261 D C 2.267 178.574 176.300 0.011 0.000 0.997 261 D CA 1.961 55.959 54.000 -0.003 0.000 0.840 261 D CB -0.097 40.689 40.800 -0.022 0.000 0.947 261 D HN 0.411 nan 8.370 nan 0.000 0.452 262 S N -1.013 114.682 115.700 -0.008 0.000 2.368 262 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 262 S C 2.218 176.830 174.600 0.020 0.000 1.029 262 S CA 0.795 58.997 58.200 0.003 0.000 0.988 262 S CB -0.260 62.934 63.200 -0.011 0.000 0.838 262 S HN 0.167 nan 8.310 nan 0.000 0.462 263 V N 2.273 122.213 119.914 0.043 0.000 2.295 263 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 263 V C 2.184 178.289 176.094 0.020 0.000 1.049 263 V CA 1.589 63.921 62.300 0.053 0.000 1.024 263 V CB -0.709 31.193 31.823 0.132 0.000 0.648 263 V HN 0.422 nan 8.190 nan 0.000 0.447 264 L N -0.664 120.579 121.223 0.033 0.000 2.083 264 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 264 L C 2.575 179.488 176.870 0.071 0.000 1.083 264 L CA 1.596 56.448 54.840 0.020 0.000 0.752 264 L CB -0.656 41.478 42.059 0.125 0.000 0.899 264 L HN 0.276 nan 8.230 nan 0.000 0.433 265 K N 0.156 120.612 120.400 0.093 0.000 2.103 265 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 265 K C 2.212 178.847 176.600 0.058 0.000 1.048 265 K CA 1.476 57.822 56.287 0.099 0.000 0.930 265 K CB -0.255 32.279 32.500 0.057 0.000 0.716 265 K HN 0.316 nan 8.250 nan 0.000 0.444 266 A N 1.235 124.062 122.820 0.012 0.000 1.929 266 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 266 A C 2.072 179.635 177.584 -0.035 0.000 1.176 266 A CA 0.886 52.915 52.037 -0.012 0.000 0.628 266 A CB -0.420 18.563 19.000 -0.028 0.000 0.816 266 A HN 0.227 nan 8.150 nan 0.000 0.444 267 L N -1.413 119.752 121.223 -0.097 0.000 2.012 267 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 267 L C 1.842 178.600 176.870 -0.187 0.000 1.073 267 L CA 1.934 56.660 54.840 -0.191 0.000 0.748 267 L CB -0.689 41.121 42.059 -0.415 0.000 0.891 267 L HN 0.459 nan 8.230 nan 0.000 0.431 268 Y N -0.870 119.464 120.300 0.056 0.000 2.471 268 Y HA 0.133 4.683 4.550 -0.000 0.000 0.286 268 Y C 2.424 178.340 175.900 0.027 0.000 1.188 268 Y CA 0.400 58.524 58.100 0.041 0.000 1.286 268 Y CB -0.916 37.563 38.460 0.032 0.000 1.072 268 Y HN 0.390 nan 8.280 nan 0.000 0.517 269 S N -1.471 114.302 115.700 0.122 0.000 2.603 269 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 269 S C 0.821 175.454 174.600 0.056 0.000 0.967 269 S CA 0.326 58.571 58.200 0.075 0.000 0.920 269 S CB -0.621 62.602 63.200 0.038 0.000 0.773 269 S HN 0.319 nan 8.310 nan 0.000 0.529 270 T N -2.953 111.640 114.554 0.066 0.000 2.883 270 T HA 0.586 4.936 4.350 -0.000 0.000 0.296 270 T C -2.741 172.006 174.700 0.078 0.000 1.117 270 T CA -1.730 60.402 62.100 0.053 0.000 1.006 270 T CB 1.233 70.118 68.868 0.029 0.000 1.191 270 T HN -0.239 nan 8.240 nan 0.000 0.508 271 P HA -0.023 nan 4.420 nan 0.000 0.221 271 P C 1.470 178.811 177.300 0.069 0.000 1.141 271 P CA 1.294 64.430 63.100 0.061 0.000 0.794 271 P CB -0.245 31.479 31.700 0.039 0.000 0.764 272 A N -0.352 122.517 122.820 0.082 0.000 1.969 272 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 272 A C 2.449 180.085 177.584 0.086 0.000 1.169 272 A CA 1.757 53.851 52.037 0.096 0.000 0.635 272 A CB -1.682 17.443 19.000 0.207 0.000 0.810 272 A HN 0.283 nan 8.150 nan 0.000 0.445 273 G N -0.307 108.560 108.800 0.113 0.000 2.446 273 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 273 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 273 G C 1.737 176.783 174.900 0.244 0.000 1.168 273 G CA 0.978 46.142 45.100 0.106 0.000 0.771 273 G HN 0.542 nan 8.290 nan 0.000 0.551 274 R N 0.201 120.848 120.500 0.244 0.000 2.237 274 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 274 R C 1.058 177.410 176.300 0.087 0.000 1.080 274 R CA 0.726 56.934 56.100 0.179 0.000 0.995 274 R CB 0.037 30.396 30.300 0.099 0.000 0.875 274 R HN 0.239 nan 8.270 nan 0.000 0.462 275 N N 0.052 118.775 118.700 0.038 0.000 2.322 275 N HA 0.016 4.756 4.740 -0.000 0.000 0.216 275 N C -0.740 174.705 175.510 -0.108 0.000 1.144 275 N CA 0.417 53.447 53.050 -0.033 0.000 0.830 275 N CB 1.101 39.559 38.487 -0.048 0.000 1.034 275 N HN -0.025 nan 8.380 nan 0.000 0.484 276 T N 0.997 115.510 114.554 -0.068 0.000 2.792 276 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 276 T C 0.568 175.216 174.700 -0.086 0.000 0.990 276 T CA -0.477 61.538 62.100 -0.142 0.000 0.960 276 T CB 1.730 70.548 68.868 -0.084 0.000 0.939 276 T HN -0.050 nan 8.240 nan 0.000 0.439 277 I N 3.250 123.697 120.570 -0.206 0.000 2.371 277 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 277 I C -0.196 175.974 176.117 0.090 0.000 1.028 277 I CA -0.662 60.606 61.300 -0.053 0.000 1.345 277 I CB 0.967 38.897 38.000 -0.117 0.000 1.407 277 I HN 0.245 nan 8.210 nan 0.000 0.501 278 V N 7.680 127.674 119.914 0.133 0.000 2.398 278 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 278 V C 0.016 176.155 176.094 0.076 0.000 1.026 278 V CA -0.592 61.782 62.300 0.125 0.000 0.868 278 V CB 1.880 33.775 31.823 0.120 0.000 0.982 278 V HN 0.410 nan 8.190 nan 0.000 0.443 279 V N 6.525 126.454 119.914 0.026 0.000 2.487 279 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 279 V C -0.150 175.917 176.094 -0.045 0.000 1.028 279 V CA -0.333 61.857 62.300 -0.183 0.000 0.860 279 V CB 1.693 33.375 31.823 -0.236 0.000 0.991 279 V HN 0.689 nan 8.190 nan 0.000 0.427 283 D N 0.188 120.515 120.400 -0.122 0.000 2.224 283 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 283 D C 0.534 176.821 176.300 -0.022 0.000 0.965 283 D CA 2.184 56.119 54.000 -0.108 0.000 0.852 283 D CB -0.301 40.471 40.800 -0.047 0.000 0.947 283 D HN 1.109 nan 8.370 nan 0.000 0.494 284 H N -4.575 114.482 119.070 -0.021 0.000 2.894 284 H HA 0.571 5.127 4.556 -0.000 0.000 0.282 284 H C -0.013 175.305 175.328 -0.017 0.000 1.448 284 H CA -0.805 55.224 56.048 -0.032 0.000 1.158 284 H CB 0.840 30.581 29.762 -0.034 0.000 1.818 284 H HN 0.000 nan 8.280 nan 0.000 0.493 285 G N -1.224 107.675 108.800 0.166 0.000 3.019 285 G HA2 0.444 4.404 3.960 -0.000 0.000 0.152 285 G HA3 0.444 4.404 3.960 -0.000 0.000 0.152 285 G C -1.097 173.915 174.900 0.186 0.000 1.320 285 G CA 0.106 45.287 45.100 0.136 0.000 1.013 285 G HN 0.808 nan 8.290 nan 0.000 0.593 286 D N -1.357 119.123 120.400 0.133 0.000 2.886 286 D HA 0.409 5.049 4.640 -0.000 0.000 0.216 286 D C 0.421 176.757 176.300 0.061 0.000 1.256 286 D CA -0.223 53.854 54.000 0.128 0.000 0.844 286 D CB 1.754 42.613 40.800 0.098 0.000 1.669 286 D HN 0.570 nan 8.370 nan 0.000 0.513 290 S N 1.114 116.860 115.700 0.077 0.000 2.549 290 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 290 S C 0.460 174.974 174.600 -0.143 0.000 1.320 290 S CA 0.647 58.770 58.200 -0.130 0.000 1.058 290 S CB -0.250 62.854 63.200 -0.160 0.000 0.882 290 S HN 0.633 nan 8.310 nan 0.000 0.498 291 H N 1.055 119.977 119.070 -0.247 0.000 2.741 291 H HA -0.181 4.375 4.556 -0.000 0.000 0.305 291 H C 0.405 175.635 175.328 -0.164 0.000 1.169 291 H CA 0.882 56.732 56.048 -0.330 0.000 1.144 291 H CB -1.487 28.029 29.762 -0.410 0.000 1.397 291 H HN 0.643 nan 8.280 nan 0.000 0.409 295 T N 1.600 116.353 114.554 0.333 0.000 14.226 295 T HA -0.059 4.291 4.350 -0.000 0.000 0.419 295 T C -0.423 174.383 174.700 0.177 0.000 1.441 295 T CA 1.607 63.947 62.100 0.400 0.000 2.330 295 T CB -0.836 68.329 68.868 0.494 0.000 2.755 295 T HN 2.268 nan 8.240 nan 0.000 0.201 296 K N 1.655 122.069 120.400 0.024 0.000 2.542 296 K HA 0.724 5.044 4.320 -0.000 0.000 0.259 296 K C -1.534 174.836 176.600 -0.384 0.000 0.932 296 K CA -0.713 55.465 56.287 -0.181 0.000 0.820 296 K CB 1.846 34.192 32.500 -0.258 0.000 1.345 296 K HN 1.137 nan 8.250 nan 0.000 0.432 297 H N 1.961 120.635 119.070 -0.661 0.000 3.411 297 H HA 0.240 4.796 4.556 -0.000 0.000 0.378 297 H C 0.228 174.818 175.328 -1.230 0.000 1.619 297 H CA 0.360 55.827 56.048 -0.969 0.000 1.657 297 H CB 0.018 29.173 29.762 -1.011 0.000 2.666 297 H HN 0.757 nan 8.280 nan 0.000 0.380 298 I N 1.026 120.066 120.570 -2.551 0.000 4.300 298 I HA -0.416 3.754 4.170 -0.000 0.000 0.079 298 I C 0.628 175.980 176.117 -1.275 0.000 0.562 298 I CA 1.742 61.804 61.300 -2.063 0.000 1.126 298 I CB -1.406 35.896 38.000 -1.164 0.000 1.002 298 I HN 0.627 nan 8.210 nan 0.000 0.174 299 S N 0.989 116.140 115.700 -0.915 0.000 2.617 299 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 299 S C -0.087 174.009 174.600 -0.839 0.000 1.292 299 S CA -0.327 57.391 58.200 -0.804 0.000 1.010 299 S CB 1.251 64.097 63.200 -0.589 0.000 0.944 299 S HN 0.233 nan 8.310 nan 0.000 0.536 300 F N -0.458 119.181 119.950 -0.518 0.000 2.683 300 F HA 0.384 4.911 4.527 -0.000 0.000 0.306 300 F C -0.283 175.390 175.800 -0.211 0.000 1.102 300 F CA -1.264 56.564 58.000 -0.287 0.000 1.244 300 F CB -0.471 38.396 39.000 -0.222 0.000 1.029 300 F HN 0.490 nan 8.300 nan 0.000 0.545 301 Y N 0.856 121.196 120.300 0.066 0.000 2.652 301 Y HA -0.030 4.520 4.550 -0.000 0.000 0.344 301 Y C 1.762 177.715 175.900 0.087 0.000 1.254 301 Y CA -0.391 57.719 58.100 0.018 0.000 1.480 301 Y CB 0.081 38.490 38.460 -0.085 0.000 1.345 301 Y HN -0.032 nan 8.280 nan 0.000 0.617 302 D N 0.633 121.191 120.400 0.263 0.000 2.149 302 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 302 D C 0.576 176.916 176.300 0.067 0.000 0.990 302 D CA 1.241 55.329 54.000 0.146 0.000 0.839 302 D CB -0.048 40.819 40.800 0.111 0.000 0.948 302 D HN 0.646 nan 8.370 nan 0.000 0.460 306 N N 2.693 121.253 118.700 -0.234 0.000 2.558 306 N HA 0.541 5.280 4.740 -0.000 0.000 0.242 306 N C -0.168 175.163 175.510 -0.298 0.000 0.979 306 N CA -0.299 52.434 53.050 -0.527 0.000 0.931 306 N CB 1.581 39.672 38.487 -0.659 0.000 1.122 306 N HN 0.593 nan 8.380 nan 0.000 0.508 307 V N 1.763 121.531 119.914 -0.242 0.000 2.973 307 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 307 V C -2.323 173.692 176.094 -0.131 0.000 1.066 307 V CA -2.455 59.753 62.300 -0.153 0.000 1.021 307 V CB 1.053 32.809 31.823 -0.112 0.000 1.076 307 V HN 0.385 nan 8.190 nan 0.000 0.462 308 P HA 0.228 nan 4.420 nan 0.000 0.264 308 P C -1.100 176.407 177.300 0.346 0.000 1.193 308 P CA 0.534 63.709 63.100 0.125 0.000 0.763 308 P CB -0.068 31.729 31.700 0.162 0.000 0.810 309 F N 5.138 125.269 119.950 0.303 0.000 3.164 309 F HA 0.484 5.011 4.527 -0.000 0.000 0.375 309 F C -1.353 174.680 175.800 0.387 0.000 1.257 309 F CA -0.990 57.174 58.000 0.273 0.000 1.171 309 F CB 0.461 39.645 39.000 0.308 0.000 1.588 309 F HN 0.102 nan 8.300 nan 0.000 0.604 310 I N 5.709 126.340 120.570 0.102 0.000 2.498 310 I HA 0.460 4.629 4.170 -0.000 0.000 0.290 310 I C -1.322 174.679 176.117 -0.193 0.000 1.032 310 I CA -0.618 60.712 61.300 0.050 0.000 1.073 310 I CB 2.028 40.077 38.000 0.083 0.000 1.251 310 I HN 0.227 nan 8.210 nan 0.000 0.426 311 F N 4.239 124.190 119.950 0.000 0.000 2.551 311 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 311 F C 0.149 175.964 175.800 0.026 0.000 1.089 311 F CA -0.636 57.381 58.000 0.028 0.000 0.915 311 F CB 2.177 41.196 39.000 0.031 0.000 1.186 311 F HN 0.440 nan 8.300 nan 0.000 0.456 312 A N 1.267 124.224 122.820 0.229 0.000 2.594 312 A HA 0.954 5.274 4.320 -0.000 0.000 0.295 312 A C -0.492 177.178 177.584 0.144 0.000 1.071 312 A CA -0.121 52.006 52.037 0.150 0.000 0.685 312 A CB 1.703 20.769 19.000 0.110 0.000 1.285 312 A HN 1.629 nan 8.150 nan 0.000 0.405 313 G N 0.030 108.892 108.800 0.104 0.000 2.369 313 G HA2 0.465 4.424 3.960 -0.000 0.000 0.293 313 G HA3 0.465 4.424 3.960 -0.000 0.000 0.293 313 G C -3.424 171.504 174.900 0.047 0.000 1.301 313 G CA -0.233 44.915 45.100 0.080 0.000 0.913 313 G HN 0.804 nan 8.290 nan 0.000 0.540 314 P HA 0.330 nan 4.420 nan 0.000 0.262 314 P C 1.042 178.350 177.300 0.014 0.000 1.199 314 P CA 1.854 64.959 63.100 0.009 0.000 0.763 314 P CB 0.598 32.290 31.700 -0.013 0.000 0.790 315 G N 3.064 111.875 108.800 0.018 0.000 2.176 315 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 315 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 315 G C 0.002 174.917 174.900 0.025 0.000 0.979 315 G CA -0.318 44.794 45.100 0.021 0.000 0.641 315 G HN 0.518 nan 8.290 nan 0.000 0.530 316 I N 1.413 122.001 120.570 0.030 0.000 2.330 316 I HA 0.581 4.750 4.170 -0.000 0.000 0.289 316 I C 0.842 176.968 176.117 0.016 0.000 1.001 316 I CA -0.286 61.032 61.300 0.029 0.000 1.193 316 I CB 1.357 39.394 38.000 0.062 0.000 1.345 316 I HN 0.218 nan 8.210 nan 0.000 0.461 317 K N 6.383 126.785 120.400 0.003 0.000 2.368 317 K HA 0.149 4.468 4.320 -0.000 0.000 0.282 317 K C 0.192 176.785 176.600 -0.012 0.000 1.035 317 K CA -0.429 55.855 56.287 -0.004 0.000 0.973 317 K CB 0.468 32.964 32.500 -0.007 0.000 0.957 317 K HN 0.644 nan 8.250 nan 0.000 0.474 318 Q N 1.969 121.762 119.800 -0.012 0.000 2.263 318 Q HA -0.016 4.324 4.340 -0.000 0.000 0.289 318 Q C -0.783 175.198 176.000 -0.031 0.000 1.061 318 Q CA 0.978 56.769 55.803 -0.020 0.000 0.927 318 Q CB 0.272 29.000 28.738 -0.018 0.000 1.154 318 Q HN 0.730 nan 8.270 nan 0.000 0.378 319 Q N 2.562 122.333 119.800 -0.048 0.000 2.321 319 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 319 Q C 0.515 176.479 176.000 -0.061 0.000 1.032 319 Q CA -0.093 55.678 55.803 -0.053 0.000 0.784 319 Q CB 1.409 30.107 28.738 -0.066 0.000 1.264 319 Q HN 0.690 nan 8.270 nan 0.000 0.448 320 K N 1.306 121.678 120.400 -0.046 0.000 2.057 320 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 320 K C 1.172 177.739 176.600 -0.055 0.000 1.050 320 K CA 1.589 57.848 56.287 -0.046 0.000 0.935 320 K CB 0.044 32.525 32.500 -0.032 0.000 0.715 320 K HN 0.228 nan 8.250 nan 0.000 0.439 321 K N 1.700 122.072 120.400 -0.045 0.000 2.205 321 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 321 K C -2.805 173.758 176.600 -0.062 0.000 1.027 321 K CA -2.258 54.005 56.287 -0.039 0.000 0.932 321 K CB 1.066 33.559 32.500 -0.011 0.000 1.032 321 K HN 0.325 nan 8.250 nan 0.000 0.466 322 P HA 0.051 nan 4.420 nan 0.000 0.267 322 P C -0.795 176.480 177.300 -0.042 0.000 1.200 322 P CA -0.336 62.705 63.100 -0.098 0.000 0.772 322 P CB 0.426 32.087 31.700 -0.065 0.000 0.855 323 V N 3.545 123.394 119.914 -0.108 0.000 2.397 323 V HA 0.028 4.148 4.120 -0.000 0.000 0.262 323 V C 0.960 177.100 176.094 0.076 0.000 1.047 323 V CA 0.642 62.917 62.300 -0.041 0.000 1.003 323 V CB -0.110 31.567 31.823 -0.244 0.000 1.037 323 V HN 0.682 nan 8.190 nan 0.000 0.480 324 D N 2.438 122.919 120.400 0.135 0.000 2.433 324 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 324 D C 1.275 177.674 176.300 0.166 0.000 1.114 324 D CA 0.061 54.153 54.000 0.154 0.000 0.837 324 D CB -0.079 40.809 40.800 0.147 0.000 0.984 324 D HN 0.717 nan 8.370 nan 0.000 0.505 325 H N -0.082 119.063 119.070 0.124 0.000 2.553 325 H HA 0.273 4.828 4.556 -0.000 0.000 0.265 325 H C 0.115 175.522 175.328 0.131 0.000 0.964 325 H CA -0.204 55.910 56.048 0.110 0.000 1.156 325 H CB 0.413 30.223 29.762 0.080 0.000 1.411 325 H HN 0.091 nan 8.280 nan 0.000 0.558 326 L N 1.728 122.852 121.223 -0.166 0.000 2.334 326 L HA 0.381 4.721 4.340 -0.000 0.000 0.276 326 L C -0.384 176.549 176.870 0.105 0.000 1.014 326 L CA -0.971 53.847 54.840 -0.036 0.000 0.815 326 L CB 2.666 44.678 42.059 -0.078 0.000 1.268 326 L HN 0.012 nan 8.230 nan 0.000 0.428 327 L N 2.239 123.540 121.223 0.129 0.000 2.275 327 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 327 L C -0.020 176.967 176.870 0.195 0.000 1.046 327 L CA 0.014 54.957 54.840 0.171 0.000 0.805 327 L CB 1.539 43.680 42.059 0.137 0.000 1.193 327 L HN 0.580 nan 8.230 nan 0.000 0.426 328 T N 2.061 116.732 114.554 0.195 0.000 2.908 328 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 328 T C -0.821 173.923 174.700 0.074 0.000 1.034 328 T CA -0.491 61.698 62.100 0.149 0.000 1.010 328 T CB 2.006 70.914 68.868 0.067 0.000 1.068 328 T HN 0.497 nan 8.240 nan 0.000 0.481 329 Q N 2.601 122.398 119.800 -0.005 0.000 3.021 329 Q HA 0.342 4.682 4.340 -0.000 0.000 0.234 329 Q C -2.290 173.604 176.000 -0.176 0.000 0.930 329 Q CA -1.674 54.050 55.803 -0.133 0.000 0.714 329 Q CB 1.452 30.010 28.738 -0.301 0.000 1.325 329 Q HN 0.193 nan 8.270 nan 0.000 0.473 330 P HA -0.192 nan 4.420 nan 0.000 0.217 330 P C 0.771 177.894 177.300 -0.296 0.000 1.151 330 P CA 1.568 64.303 63.100 -0.609 0.000 0.849 330 P CB 0.312 31.343 31.700 -1.116 0.000 0.787 331 T N -0.505 113.897 114.554 -0.255 0.000 2.720 331 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 331 T C 1.746 176.373 174.700 -0.122 0.000 1.037 331 T CA 1.178 63.159 62.100 -0.199 0.000 1.144 331 T CB -0.728 68.037 68.868 -0.172 0.000 0.864 331 T HN 0.114 nan 8.240 nan 0.000 0.444 332 L N 0.293 121.463 121.223 -0.087 0.000 2.168 332 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 332 L C 2.092 178.986 176.870 0.041 0.000 1.078 332 L CA 0.902 55.730 54.840 -0.021 0.000 0.780 332 L CB -0.282 41.768 42.059 -0.016 0.000 0.939 332 L HN 0.110 nan 8.230 nan 0.000 0.451 333 D N -0.064 120.377 120.400 0.068 0.000 2.333 333 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 333 D C 1.992 178.406 176.300 0.191 0.000 0.984 333 D CA 0.462 54.547 54.000 0.141 0.000 0.873 333 D CB 0.341 41.251 40.800 0.185 0.000 0.935 333 D HN 0.113 nan 8.370 nan 0.000 0.521 334 L N 0.745 122.085 121.223 0.195 0.000 2.056 334 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 334 L C 2.068 179.064 176.870 0.210 0.000 1.078 334 L CA 1.168 56.183 54.840 0.291 0.000 0.749 334 L CB -0.488 41.716 42.059 0.241 0.000 0.901 334 L HN 0.002 nan 8.230 nan 0.000 0.433 335 L N 0.359 121.673 121.223 0.152 0.000 1.989 335 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 335 L C -0.420 176.524 176.870 0.122 0.000 1.071 335 L CA 1.819 56.747 54.840 0.148 0.000 0.749 335 L CB -1.456 40.678 42.059 0.125 0.000 0.890 335 L HN 0.248 nan 8.230 nan 0.000 0.431 336 P HA -0.084 nan 4.420 nan 0.000 0.219 336 P C 1.500 178.842 177.300 0.069 0.000 1.150 336 P CA 1.515 64.654 63.100 0.065 0.000 0.814 336 P CB -0.135 31.593 31.700 0.046 0.000 0.787 337 T N 0.926 115.537 114.554 0.095 0.000 2.746 337 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 337 T C 1.960 176.734 174.700 0.125 0.000 1.039 337 T CA 1.148 63.300 62.100 0.087 0.000 1.142 337 T CB -0.763 68.155 68.868 0.084 0.000 0.866 337 T HN 0.068 nan 8.240 nan 0.000 0.444 338 L N 0.228 121.534 121.223 0.138 0.000 2.072 338 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 338 L C 2.946 179.845 176.870 0.048 0.000 1.079 338 L CA 0.742 55.604 54.840 0.037 0.000 0.752 338 L CB -0.755 41.217 42.059 -0.145 0.000 0.906 338 L HN 0.372 nan 8.230 nan 0.000 0.436 339 C N -0.002 119.337 119.300 0.065 0.000 2.413 339 C HA -0.225 4.234 4.460 -0.000 0.000 0.277 339 C C 2.592 177.564 174.990 -0.030 0.000 1.228 339 C CA 1.151 60.127 59.018 -0.070 0.000 1.731 339 C CB -0.719 26.992 27.740 -0.049 0.000 2.042 339 C HN 0.578 nan 8.230 nan 0.000 0.468 340 D N 0.441 120.855 120.400 0.023 0.000 2.133 340 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 340 D C 1.890 178.246 176.300 0.092 0.000 1.001 340 D CA 1.413 55.439 54.000 0.042 0.000 0.844 340 D CB -0.370 40.454 40.800 0.039 0.000 0.944 340 D HN 0.468 nan 8.370 nan 0.000 0.447 341 L N -0.484 120.840 121.223 0.170 0.000 2.291 341 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 341 L C 2.154 179.239 176.870 0.358 0.000 1.120 341 L CA 0.913 55.922 54.840 0.282 0.000 0.799 341 L CB -0.161 42.167 42.059 0.448 0.000 0.925 341 L HN 0.024 nan 8.230 nan 0.000 0.446 342 A N -0.693 122.311 122.820 0.308 0.000 2.308 342 A HA 0.374 4.694 4.320 -0.000 0.000 0.217 342 A C 1.675 179.334 177.584 0.124 0.000 1.216 342 A CA 0.518 52.731 52.037 0.293 0.000 0.864 342 A CB -0.179 18.825 19.000 0.006 0.000 0.902 342 A HN 0.420 nan 8.150 nan 0.000 0.499 343 G N -0.280 108.561 108.800 0.068 0.000 2.179 343 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 343 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 343 G C 0.082 174.961 174.900 -0.034 0.000 1.010 343 G CA 0.615 45.730 45.100 0.025 0.000 0.736 343 G HN 0.497 nan 8.290 nan 0.000 0.513 344 I N 0.828 121.330 120.570 -0.113 0.000 2.440 344 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 344 I C 0.952 177.005 176.117 -0.107 0.000 0.995 344 I CA -0.499 60.700 61.300 -0.169 0.000 1.306 344 I CB 1.669 39.437 38.000 -0.387 0.000 1.407 344 I HN 0.255 nan 8.210 nan 0.000 0.501 345 A N 6.128 128.900 122.820 -0.081 0.000 2.363 345 A HA 0.552 4.872 4.320 -0.000 0.000 0.270 345 A C -0.362 177.193 177.584 -0.049 0.000 1.121 345 A CA -0.356 51.651 52.037 -0.050 0.000 0.800 345 A CB 0.496 19.474 19.000 -0.036 0.000 1.052 345 A HN 0.464 nan 8.150 nan 0.000 0.493 346 V N 4.606 124.502 119.914 -0.030 0.000 2.427 346 V HA 0.302 4.421 4.120 -0.000 0.000 0.286 346 V C -1.923 174.165 176.094 -0.011 0.000 1.034 346 V CA -1.286 61.004 62.300 -0.017 0.000 0.893 346 V CB 1.001 32.822 31.823 -0.004 0.000 0.982 346 V HN 0.881 nan 8.190 nan 0.000 0.452 347 P HA 0.071 nan 4.420 nan 0.000 0.263 347 P C 0.701 178.000 177.300 -0.002 0.000 1.175 347 P CA 0.125 63.222 63.100 -0.005 0.000 0.761 347 P CB 0.636 32.335 31.700 -0.002 0.000 0.794 348 A N 3.198 126.016 122.820 -0.004 0.000 2.019 348 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 348 A C 2.036 179.619 177.584 -0.001 0.000 1.164 348 A CA 1.591 53.626 52.037 -0.003 0.000 0.644 348 A CB -0.860 18.137 19.000 -0.004 0.000 0.805 348 A HN 0.739 nan 8.150 nan 0.000 0.449 349 E N 0.562 120.761 120.200 -0.002 0.000 2.130 349 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 349 E C -0.047 176.554 176.600 0.001 0.000 0.998 349 E CA 0.886 57.285 56.400 -0.002 0.000 0.806 349 E CB -0.154 29.543 29.700 -0.004 0.000 0.738 349 E HN 0.286 nan 8.360 nan 0.000 0.459 350 K N 0.395 120.798 120.400 0.006 0.000 2.379 350 K HA 0.131 4.451 4.320 -0.000 0.000 0.284 350 K C 0.348 176.960 176.600 0.019 0.000 1.044 350 K CA 0.560 56.854 56.287 0.012 0.000 0.974 350 K CB 1.367 33.878 32.500 0.019 0.000 0.962 350 K HN 0.170 nan 8.250 nan 0.000 0.474 351 A N 3.110 125.946 122.820 0.027 0.000 2.238 351 A HA 0.137 4.457 4.320 -0.000 0.000 0.210 351 A C 1.086 178.723 177.584 0.087 0.000 1.179 351 A CA 0.503 52.568 52.037 0.046 0.000 0.827 351 A CB -0.048 18.980 19.000 0.047 0.000 0.856 351 A HN 0.678 nan 8.150 nan 0.000 0.488 352 G N -0.401 108.448 108.800 0.082 0.000 2.636 352 G HA2 0.450 4.410 3.960 -0.000 0.000 0.246 352 G HA3 0.450 4.410 3.960 -0.000 0.000 0.246 352 G C -0.342 174.597 174.900 0.064 0.000 1.216 352 G CA -0.225 44.950 45.100 0.125 0.000 0.854 352 G HN 0.259 nan 8.290 nan 0.000 0.572 353 I N 0.119 120.703 120.570 0.024 0.000 2.474 353 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 353 I C 0.514 176.604 176.117 -0.044 0.000 1.005 353 I CA -0.579 60.661 61.300 -0.099 0.000 1.113 353 I CB 2.140 39.933 38.000 -0.345 0.000 1.289 353 I HN 0.470 nan 8.210 nan 0.000 0.436 354 S N 5.089 120.768 115.700 -0.036 0.000 2.549 354 S HA 0.321 4.791 4.470 -0.000 0.000 0.279 354 S C 0.691 175.261 174.600 -0.050 0.000 1.321 354 S CA -0.270 57.918 58.200 -0.021 0.000 1.054 354 S CB 0.486 63.681 63.200 -0.008 0.000 0.899 354 S HN 0.562 nan 8.310 nan 0.000 0.497 355 L N 4.601 125.778 121.223 -0.077 0.000 2.607 355 L HA 0.243 4.582 4.340 -0.000 0.000 0.228 355 L C 2.415 179.231 176.870 -0.090 0.000 1.123 355 L CA 0.380 55.154 54.840 -0.111 0.000 0.890 355 L CB -0.480 41.427 42.059 -0.253 0.000 1.103 355 L HN 0.859 nan 8.230 nan 0.000 0.468 356 A N 1.228 124.004 122.820 -0.073 0.000 1.917 356 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 356 A C -0.265 177.310 177.584 -0.015 0.000 1.182 356 A CA 1.726 53.738 52.037 -0.041 0.000 0.633 356 A CB -1.559 17.443 19.000 0.005 0.000 0.819 356 A HN 0.247 nan 8.150 nan 0.000 0.448 357 P HA -0.157 nan 4.420 nan 0.000 0.214 357 P C 1.615 178.930 177.300 0.024 0.000 1.169 357 P CA 2.134 65.241 63.100 0.012 0.000 0.908 357 P CB -0.405 31.303 31.700 0.014 0.000 0.791 358 T N -0.245 114.335 114.554 0.043 0.000 2.699 358 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 358 T C 1.739 176.455 174.700 0.026 0.000 1.036 358 T CA 1.175 63.319 62.100 0.072 0.000 1.147 358 T CB -0.954 68.005 68.868 0.152 0.000 0.862 358 T HN 0.050 nan 8.240 nan 0.000 0.446 359 L N 0.034 121.252 121.223 -0.010 0.000 2.141 359 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 359 L C 2.612 179.471 176.870 -0.019 0.000 1.094 359 L CA 1.229 56.039 54.840 -0.050 0.000 0.763 359 L CB -0.343 41.639 42.059 -0.127 0.000 0.908 359 L HN 0.126 nan 8.230 nan 0.000 0.437 360 R N -0.233 120.265 120.500 -0.004 0.000 2.297 360 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 360 R C 1.291 177.594 176.300 0.007 0.000 0.943 360 R CA 0.580 56.684 56.100 0.006 0.000 1.038 360 R CB 0.139 30.446 30.300 0.011 0.000 0.957 360 R HN 0.412 nan 8.270 nan 0.000 0.484 361 G N 1.268 110.073 108.800 0.009 0.000 2.143 361 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 361 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 361 G C -0.137 174.772 174.900 0.015 0.000 0.991 361 G CA 0.262 45.369 45.100 0.012 0.000 0.689 361 G HN 0.397 nan 8.290 nan 0.000 0.522 362 E N -0.310 119.901 120.200 0.018 0.000 2.622 362 E HA 0.494 4.844 4.350 -0.000 0.000 0.255 362 E C 0.516 177.134 176.600 0.029 0.000 1.313 362 E CA -0.673 55.738 56.400 0.019 0.000 1.011 362 E CB 0.698 30.407 29.700 0.016 0.000 1.173 362 E HN 0.181 nan 8.360 nan 0.000 0.601 363 K N 1.326 121.742 120.400 0.026 0.000 2.234 363 K HA 0.040 4.360 4.320 -0.000 0.000 0.282 363 K C -0.667 175.957 176.600 0.040 0.000 1.039 363 K CA -0.280 56.027 56.287 0.034 0.000 0.928 363 K CB 0.911 33.424 32.500 0.022 0.000 1.039 363 K HN 0.222 nan 8.250 nan 0.000 0.470 364 Q N 3.949 123.788 119.800 0.065 0.000 2.452 364 Q HA 0.048 4.388 4.340 -0.000 0.000 0.230 364 Q C 0.115 176.137 176.000 0.037 0.000 1.180 364 Q CA 0.474 56.310 55.803 0.056 0.000 0.914 364 Q CB 0.615 29.409 28.738 0.093 0.000 1.408 364 Q HN 0.523 nan 8.270 nan 0.000 0.520 365 K N 1.714 122.124 120.400 0.016 0.000 2.103 365 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 365 K C -0.077 176.519 176.600 -0.007 0.000 1.052 365 K CA 1.010 57.301 56.287 0.007 0.000 0.945 365 K CB 0.325 32.827 32.500 0.003 0.000 0.722 365 K HN 0.333 nan 8.250 nan 0.000 0.443 366 K N 1.110 121.494 120.400 -0.028 0.000 2.182 366 K HA 0.228 4.548 4.320 -0.000 0.000 0.262 366 K C -0.538 176.004 176.600 -0.098 0.000 0.957 366 K CA -0.442 55.807 56.287 -0.062 0.000 0.842 366 K CB 1.977 34.428 32.500 -0.081 0.000 1.099 366 K HN 0.029 nan 8.250 nan 0.000 0.438 367 S N 0.745 116.373 115.700 -0.118 0.000 2.638 367 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 367 S C -0.839 173.638 174.600 -0.205 0.000 1.157 367 S CA -1.102 56.997 58.200 -0.168 0.000 0.826 367 S CB 1.009 64.183 63.200 -0.044 0.000 1.139 367 S HN 0.524 nan 8.310 nan 0.000 0.474 368 H N 1.918 120.955 119.070 -0.056 0.000 2.767 368 H HA 0.277 4.833 4.556 -0.000 0.000 0.316 368 H C -1.482 173.790 175.328 -0.093 0.000 1.059 368 H CA -1.365 54.611 56.048 -0.120 0.000 1.461 368 H CB 0.839 30.513 29.762 -0.146 0.000 1.475 368 H HN 0.537 nan 8.280 nan 0.000 0.531 369 P HA -0.076 nan 4.420 nan 0.000 0.222 369 P C -0.338 177.048 177.300 0.143 0.000 1.153 369 P CA 1.176 64.313 63.100 0.062 0.000 0.798 369 P CB 0.328 32.084 31.700 0.094 0.000 0.796 370 Y N -1.834 118.487 120.300 0.035 0.000 2.625 370 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 370 Y C -0.917 174.926 175.900 -0.095 0.000 1.123 370 Y CA -2.002 56.079 58.100 -0.032 0.000 1.046 370 Y CB 0.907 39.331 38.460 -0.060 0.000 1.299 370 Y HN -0.193 nan 8.280 nan 0.000 0.464 371 V N -0.642 119.251 119.914 -0.036 0.000 3.001 371 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 371 V C -1.279 174.672 176.094 -0.237 0.000 1.099 371 V CA -1.121 61.046 62.300 -0.222 0.000 0.989 371 V CB 1.358 33.043 31.823 -0.229 0.000 1.040 371 V HN 0.842 nan 8.190 nan 0.000 0.434 372 V N 1.253 120.967 119.914 -0.334 0.000 2.962 372 V HA 0.834 4.954 4.120 -0.000 0.000 0.313 372 V C -0.163 175.701 176.094 -0.384 0.000 1.099 372 V CA -0.157 61.869 62.300 -0.457 0.000 0.971 372 V CB 2.176 33.503 31.823 -0.827 0.000 1.028 372 V HN 1.206 nan 8.190 nan 0.000 0.430 373 S N 1.526 116.960 115.700 -0.443 0.000 2.595 373 S HA 0.706 5.176 4.470 -0.000 0.000 0.281 373 S C -1.368 173.047 174.600 -0.309 0.000 1.117 373 S CA -0.637 57.399 58.200 -0.275 0.000 0.873 373 S CB 1.869 64.996 63.200 -0.123 0.000 1.108 373 S HN 0.784 nan 8.310 nan 0.000 0.477 374 E N 1.606 121.827 120.200 0.035 0.000 2.288 374 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 374 E C -1.548 175.319 176.600 0.444 0.000 0.885 374 E CA -0.749 55.751 56.400 0.167 0.000 0.767 374 E CB 1.895 31.667 29.700 0.119 0.000 1.220 374 E HN 0.581 nan 8.360 nan 0.000 0.427 375 W N 2.402 123.878 121.300 0.294 0.000 2.864 375 W HA 0.290 4.950 4.660 -0.000 0.000 0.343 375 W C -0.738 175.894 176.519 0.188 0.000 1.109 375 W CA -0.214 57.217 57.345 0.144 0.000 1.192 375 W CB 1.917 31.360 29.460 -0.029 0.000 1.426 375 W HN 0.829 nan 8.180 nan 0.000 0.529 376 H N 1.437 120.055 119.070 -0.754 0.000 1.985 376 H HA 0.271 4.827 4.556 -0.000 0.000 0.159 376 H C -0.547 174.437 175.328 -0.573 0.000 1.010 376 H CA 1.125 56.910 56.048 -0.437 0.000 1.075 376 H CB 1.331 30.895 29.762 -0.330 0.000 0.963 376 H HN 0.239 nan 8.280 nan 0.000 0.330 377 S N -1.321 113.897 115.700 -0.803 0.000 2.587 377 S HA 0.210 4.680 4.470 -0.000 0.000 0.269 377 S C -0.020 174.245 174.600 -0.558 0.000 1.154 377 S CA -0.125 57.840 58.200 -0.391 0.000 0.824 377 S CB 1.509 64.659 63.200 -0.083 0.000 1.118 377 S HN 0.486 nan 8.310 nan 0.000 0.462 378 E N 0.693 120.833 120.200 -0.100 0.000 2.057 378 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 378 E C -0.135 176.303 176.600 -0.271 0.000 0.959 378 E CA 0.635 56.946 56.400 -0.148 0.000 0.828 378 E CB 0.065 29.904 29.700 0.232 0.000 0.800 378 E HN 0.695 nan 8.360 nan 0.000 0.460 379 Y N -0.130 120.270 120.300 0.167 0.000 2.721 379 Y HA 0.289 4.839 4.550 -0.000 0.000 0.251 379 Y C -0.578 175.254 175.900 -0.113 0.000 1.136 379 Y CA -0.229 57.912 58.100 0.068 0.000 1.142 379 Y CB 1.037 39.607 38.460 0.183 0.000 1.212 379 Y HN 0.106 nan 8.280 nan 0.000 0.565 380 E N -2.452 117.789 120.200 0.068 0.000 3.286 380 E HA -0.289 4.061 4.350 -0.000 0.000 0.292 380 E C 0.357 176.922 176.600 -0.059 0.000 0.928 380 E CA 0.969 57.361 56.400 -0.013 0.000 0.982 380 E CB -1.971 27.699 29.700 -0.049 0.000 1.500 380 E HN 0.624 nan 8.360 nan 0.000 0.441 381 Y N -1.316 119.076 120.300 0.153 0.000 2.184 381 Y HA 0.115 4.665 4.550 -0.000 0.000 0.290 381 Y C 1.177 177.142 175.900 0.109 0.000 1.129 381 Y CA 1.239 59.413 58.100 0.123 0.000 1.144 381 Y CB 0.575 39.118 38.460 0.139 0.000 0.995 381 Y HN -0.045 nan 8.280 nan 0.000 0.513 382 V N 0.129 120.223 119.914 0.299 0.000 2.577 382 V HA 0.303 4.423 4.120 -0.000 0.000 0.303 382 V C -0.554 175.637 176.094 0.162 0.000 1.042 382 V CA -0.892 61.532 62.300 0.207 0.000 0.872 382 V CB 1.840 33.801 31.823 0.230 0.000 0.998 382 V HN -0.037 nan 8.190 nan 0.000 0.423 383 T N 2.785 117.383 114.554 0.073 0.000 2.788 383 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 383 T C -0.012 174.680 174.700 -0.013 0.000 1.009 383 T CA -0.208 61.873 62.100 -0.032 0.000 0.949 383 T CB 1.016 69.813 68.868 -0.119 0.000 0.946 383 T HN 0.724 nan 8.240 nan 0.000 0.453 384 T N 5.496 120.093 114.554 0.070 0.000 3.296 384 T HA 0.408 4.758 4.350 -0.000 0.000 0.333 384 T C -2.857 172.016 174.700 0.289 0.000 1.280 384 T CA -1.616 60.570 62.100 0.142 0.000 1.558 384 T CB 0.091 69.041 68.868 0.135 0.000 0.929 384 T HN 0.167 nan 8.240 nan 0.000 0.596 385 P HA 0.517 nan 4.420 nan 0.000 0.269 385 P C 0.069 177.682 177.300 0.520 0.000 1.209 385 P CA 0.197 63.491 63.100 0.322 0.000 0.776 385 P CB 0.920 32.759 31.700 0.231 0.000 0.876 386 G N 1.284 110.375 108.800 0.486 0.000 2.684 386 G HA2 0.693 4.653 3.960 -0.000 0.000 0.290 386 G HA3 0.693 4.653 3.960 -0.000 0.000 0.290 386 G C -1.378 173.498 174.900 -0.040 0.000 1.425 386 G CA -0.524 44.651 45.100 0.125 0.000 0.822 386 G HN 0.248 nan 8.290 nan 0.000 0.482 390 R N 3.320 123.720 120.500 -0.167 0.000 2.198 390 R HA 0.716 5.056 4.340 -0.000 0.000 0.339 390 R C 0.441 176.757 176.300 0.027 0.000 1.020 390 R CA 0.513 56.519 56.100 -0.157 0.000 0.864 390 R CB 1.133 31.093 30.300 -0.567 0.000 1.105 390 R HN 0.912 nan 8.270 nan 0.000 0.463 391 G N 3.772 112.679 108.800 0.179 0.000 2.543 391 G HA2 0.248 4.208 3.960 -0.000 0.000 0.290 391 G HA3 0.248 4.208 3.960 -0.000 0.000 0.290 391 G C -1.693 173.316 174.900 0.182 0.000 1.310 391 G CA -1.389 43.852 45.100 0.235 0.000 1.025 391 G HN 0.532 nan 8.290 nan 0.000 0.502 392 P HA -0.041 nan 4.420 nan 0.000 0.216 392 P C 1.608 178.977 177.300 0.115 0.000 1.150 392 P CA 1.250 64.435 63.100 0.142 0.000 0.837 392 P CB 0.268 32.049 31.700 0.135 0.000 0.786 393 R N -3.260 117.313 120.500 0.121 0.000 2.350 393 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 393 R C 0.096 176.284 176.300 -0.185 0.000 0.876 393 R CA 0.169 56.234 56.100 -0.059 0.000 1.062 393 R CB 0.387 30.580 30.300 -0.178 0.000 1.263 393 R HN 0.049 nan 8.270 nan 0.000 0.641 394 Y N 0.958 121.330 120.300 0.119 0.000 2.496 394 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 394 Y C -0.380 175.527 175.900 0.012 0.000 1.140 394 Y CA -0.713 57.386 58.100 -0.000 0.000 1.166 394 Y CB 1.375 39.690 38.460 -0.242 0.000 1.249 394 Y HN -0.220 nan 8.280 nan 0.000 0.479 395 K N 2.195 122.708 120.400 0.187 0.000 2.274 395 K HA 0.290 4.610 4.320 -0.000 0.000 0.262 395 K C -2.019 174.656 176.600 0.124 0.000 0.961 395 K CA -0.685 55.689 56.287 0.144 0.000 0.833 395 K CB 0.873 33.483 32.500 0.184 0.000 1.102 395 K HN 0.726 nan 8.250 nan 0.000 0.436 396 Y N 2.909 123.175 120.300 -0.058 0.000 2.341 396 Y HA 0.320 4.870 4.550 -0.000 0.000 0.337 396 Y C -0.655 175.183 175.900 -0.103 0.000 1.014 396 Y CA -0.365 57.679 58.100 -0.093 0.000 1.111 396 Y CB 1.424 39.849 38.460 -0.058 0.000 1.194 396 Y HN 0.639 nan 8.280 nan 0.000 0.462 397 T N 4.079 118.260 114.554 -0.622 0.000 2.887 397 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 397 T C -1.529 172.647 174.700 -0.874 0.000 1.021 397 T CA -0.673 61.029 62.100 -0.663 0.000 1.000 397 T CB 1.438 70.202 68.868 -0.173 0.000 1.034 397 T HN 0.850 nan 8.240 nan 0.000 0.467 398 H N 1.719 120.312 119.070 -0.794 0.000 2.600 398 H HA 0.441 4.997 4.556 -0.000 0.000 0.357 398 H C -1.882 173.264 175.328 -0.304 0.000 1.106 398 H CA -0.663 55.144 56.048 -0.402 0.000 1.193 398 H CB 1.633 31.278 29.762 -0.195 0.000 1.594 398 H HN 0.734 nan 8.280 nan 0.000 0.526 399 Y N 4.229 124.290 120.300 -0.398 0.000 2.376 399 Y HA 0.154 4.704 4.550 -0.000 0.000 0.340 399 Y C 1.253 177.016 175.900 -0.228 0.000 0.965 399 Y CA -0.728 57.300 58.100 -0.120 0.000 1.078 399 Y CB 1.929 40.336 38.460 -0.088 0.000 1.193 399 Y HN 0.523 nan 8.280 nan 0.000 0.452 400 L N 0.734 122.058 121.223 0.168 0.000 2.046 400 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 400 L C 1.074 177.970 176.870 0.042 0.000 1.077 400 L CA 1.156 56.035 54.840 0.066 0.000 0.747 400 L CB -0.064 41.979 42.059 -0.027 0.000 0.896 400 L HN 0.636 nan 8.230 nan 0.000 0.432 401 E N 0.737 120.977 120.200 0.067 0.000 2.406 401 E HA 0.070 4.420 4.350 -0.000 0.000 0.247 401 E C 0.869 177.478 176.600 0.014 0.000 1.160 401 E CA 0.589 57.008 56.400 0.032 0.000 0.950 401 E CB -0.170 29.547 29.700 0.027 0.000 0.993 401 E HN 0.391 nan 8.360 nan 0.000 0.472 402 G N 5.189 113.995 108.800 0.011 0.000 2.136 402 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.242 402 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.242 402 G C 0.446 175.353 174.900 0.012 0.000 0.989 402 G CA 0.060 45.167 45.100 0.011 0.000 0.682 402 G HN 0.829 nan 8.290 nan 0.000 0.522 403 N N -0.233 118.470 118.700 0.006 0.000 2.701 403 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 403 N C 1.035 176.509 175.510 -0.059 0.000 1.002 403 N CA 1.286 54.331 53.050 -0.009 0.000 0.758 403 N CB -0.818 37.742 38.487 0.121 0.000 0.937 403 N HN 1.439 nan 8.380 nan 0.000 0.538 404 G N 0.599 109.351 108.800 -0.079 0.000 2.398 404 G HA2 0.295 4.255 3.960 -0.000 0.000 0.246 404 G HA3 0.295 4.255 3.960 -0.000 0.000 0.246 404 G C -0.174 174.705 174.900 -0.035 0.000 1.289 404 G CA -0.065 45.024 45.100 -0.019 0.000 0.869 404 G HN 0.402 nan 8.290 nan 0.000 0.543 405 E N 0.900 121.113 120.200 0.022 0.000 2.317 405 E HA 0.384 4.734 4.350 -0.000 0.000 0.270 405 E C -0.845 175.745 176.600 -0.016 0.000 0.885 405 E CA -0.601 55.807 56.400 0.013 0.000 0.760 405 E CB 2.608 32.403 29.700 0.157 0.000 1.227 405 E HN 0.593 nan 8.360 nan 0.000 0.434 406 E N 1.128 121.271 120.200 -0.096 0.000 2.312 406 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 406 E C -1.498 174.951 176.600 -0.251 0.000 0.894 406 E CA -0.963 55.315 56.400 -0.204 0.000 0.773 406 E CB 2.361 31.988 29.700 -0.121 0.000 1.241 406 E HN 0.087 nan 8.360 nan 0.000 0.432 407 L N 2.617 123.543 121.223 -0.496 0.000 2.476 407 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 407 L C -2.113 174.411 176.870 -0.576 0.000 0.965 407 L CA -0.371 54.246 54.840 -0.372 0.000 0.845 407 L CB 0.936 42.837 42.059 -0.264 0.000 1.259 407 L HN 0.465 nan 8.230 nan 0.000 0.403 408 Y N 2.793 123.124 120.300 0.051 0.000 2.409 408 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 408 Y C 0.171 176.145 175.900 0.123 0.000 0.973 408 Y CA -0.783 57.354 58.100 0.061 0.000 1.064 408 Y CB 1.629 40.133 38.460 0.075 0.000 1.207 408 Y HN 0.560 nan 8.280 nan 0.000 0.452 412 K N 0.709 121.106 120.400 -0.005 0.000 2.356 412 K HA 0.068 4.388 4.320 -0.000 0.000 0.195 412 K C -0.176 176.441 176.600 0.028 0.000 1.037 412 K CA 0.870 57.170 56.287 0.022 0.000 1.014 412 K CB 0.490 33.016 32.500 0.042 0.000 0.815 412 K HN 0.152 nan 8.250 nan 0.000 0.507 413 D N 0.749 121.167 120.400 0.031 0.000 2.772 413 D HA 0.124 4.764 4.640 -0.000 0.000 0.326 413 D C -1.952 174.366 176.300 0.030 0.000 1.207 413 D CA -1.731 52.291 54.000 0.036 0.000 0.777 413 D CB 0.954 41.795 40.800 0.069 0.000 1.169 413 D HN -0.150 nan 8.370 nan 0.000 0.506 414 P HA 0.065 nan 4.420 nan 0.000 0.229 414 P C 1.305 178.606 177.300 0.002 0.000 1.160 414 P CA 0.421 63.538 63.100 0.027 0.000 0.777 414 P CB 0.298 32.019 31.700 0.034 0.000 0.814 415 G N 0.064 108.844 108.800 -0.034 0.000 2.920 415 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.208 415 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.208 415 G C 0.235 175.059 174.900 -0.127 0.000 1.159 415 G CA -0.213 44.833 45.100 -0.089 0.000 0.784 415 G HN 0.237 nan 8.290 nan 0.000 0.535 416 E N -0.623 119.490 120.200 -0.144 0.000 2.252 416 E HA -0.235 4.115 4.350 -0.000 0.000 0.218 416 E C 1.389 177.803 176.600 -0.310 0.000 1.253 416 E CA 0.138 56.284 56.400 -0.423 0.000 0.705 416 E CB -0.646 28.574 29.700 -0.799 0.000 1.172 416 E HN 0.557 nan 8.360 nan 0.000 0.369 417 R N 0.526 120.978 120.500 -0.081 0.000 2.173 417 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 417 R C 0.400 176.732 176.300 0.052 0.000 1.035 417 R CA 0.490 56.561 56.100 -0.049 0.000 1.004 417 R CB 0.199 30.451 30.300 -0.080 0.000 0.917 417 R HN 0.013 nan 8.270 nan 0.000 0.462 418 K N 2.166 122.661 120.400 0.159 0.000 2.464 418 K HA 0.160 4.480 4.320 -0.000 0.000 0.252 418 K C -0.923 175.776 176.600 0.164 0.000 1.000 418 K CA -0.612 55.749 56.287 0.123 0.000 0.951 418 K CB 1.276 33.807 32.500 0.051 0.000 1.183 418 K HN -0.132 nan 8.250 nan 0.000 0.445 419 N N 3.367 122.121 118.700 0.090 0.000 2.468 419 N HA 0.032 4.771 4.740 -0.000 0.000 0.265 419 N C 0.366 175.739 175.510 -0.230 0.000 1.199 419 N CA 0.135 53.036 53.050 -0.248 0.000 0.928 419 N CB 0.651 39.039 38.487 -0.165 0.000 1.059 419 N HN 0.535 nan 8.380 nan 0.000 0.467 420 L N 2.707 123.716 121.223 -0.356 0.000 2.590 420 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 420 L C 2.063 178.788 176.870 -0.242 0.000 1.099 420 L CA 0.094 54.707 54.840 -0.379 0.000 0.872 420 L CB -0.181 41.384 42.059 -0.823 0.000 1.088 420 L HN 0.591 nan 8.230 nan 0.000 0.479 421 A N 0.827 123.528 122.820 -0.199 0.000 1.948 421 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 421 A C 2.214 179.787 177.584 -0.019 0.000 1.177 421 A CA 1.717 53.704 52.037 -0.083 0.000 0.636 421 A CB -0.262 18.708 19.000 -0.050 0.000 0.815 421 A HN 0.338 nan 8.150 nan 0.000 0.449 422 K N -0.478 119.910 120.400 -0.020 0.000 2.426 422 K HA 0.000 4.320 4.320 -0.000 0.000 0.193 422 K C -0.200 176.418 176.600 0.030 0.000 1.028 422 K CA 0.123 56.416 56.287 0.010 0.000 1.047 422 K CB 0.123 32.627 32.500 0.006 0.000 0.821 422 K HN 0.400 nan 8.250 nan 0.000 0.513 423 D N 1.316 121.746 120.400 0.050 0.000 2.317 423 D HA 0.051 4.691 4.640 -0.000 0.000 0.252 423 D C -1.926 174.448 176.300 0.123 0.000 1.174 423 D CA -2.339 51.726 54.000 0.108 0.000 0.866 423 D CB 1.638 42.552 40.800 0.190 0.000 1.127 423 D HN -0.144 nan 8.370 nan 0.000 0.467 424 P HA -0.079 nan 4.420 nan 0.000 0.220 424 P C 0.984 178.284 177.300 0.001 0.000 1.148 424 P CA 0.994 64.113 63.100 0.032 0.000 0.803 424 P CB 0.278 31.987 31.700 0.015 0.000 0.782 425 K N -1.291 119.098 120.400 -0.017 0.000 2.160 425 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 425 K C 1.419 177.837 176.600 -0.304 0.000 1.047 425 K CA 1.443 57.629 56.287 -0.168 0.000 0.930 425 K CB -0.495 31.861 32.500 -0.240 0.000 0.720 425 K HN 0.293 nan 8.250 nan 0.000 0.450 426 Y N 0.471 120.735 120.300 -0.060 0.000 2.466 426 Y HA -0.021 4.529 4.550 -0.000 0.000 0.272 426 Y C 2.257 178.088 175.900 -0.115 0.000 1.169 426 Y CA 0.190 58.224 58.100 -0.109 0.000 1.285 426 Y CB 0.095 38.473 38.460 -0.136 0.000 1.078 426 Y HN 0.087 nan 8.280 nan 0.000 0.523 427 S N 0.213 115.923 115.700 0.017 0.000 2.392 427 S HA -0.327 4.143 4.470 -0.000 0.000 0.232 427 S C 1.962 176.542 174.600 -0.035 0.000 1.041 427 S CA 1.755 59.950 58.200 -0.008 0.000 1.026 427 S CB -0.273 62.919 63.200 -0.012 0.000 0.845 427 S HN 0.477 nan 8.310 nan 0.000 0.465 428 K N 0.949 121.318 120.400 -0.050 0.000 2.103 428 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 428 K C 2.097 178.665 176.600 -0.052 0.000 1.052 428 K CA 1.039 57.295 56.287 -0.052 0.000 0.945 428 K CB -0.261 32.208 32.500 -0.052 0.000 0.722 428 K HN 0.408 nan 8.250 nan 0.000 0.443 429 I N 1.080 121.610 120.570 -0.067 0.000 2.142 429 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 429 I C 2.266 178.346 176.117 -0.060 0.000 1.078 429 I CA 0.712 61.963 61.300 -0.082 0.000 1.343 429 I CB -0.265 37.575 38.000 -0.267 0.000 1.046 429 I HN 0.176 nan 8.210 nan 0.000 0.405 430 L N 1.175 122.333 121.223 -0.108 0.000 2.013 430 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 430 L C 2.587 179.351 176.870 -0.176 0.000 1.073 430 L CA 2.303 57.056 54.840 -0.146 0.000 0.753 430 L CB -0.773 41.241 42.059 -0.075 0.000 0.890 430 L HN 0.247 nan 8.230 nan 0.000 0.432 431 A N -1.046 121.707 122.820 -0.112 0.000 1.908 431 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 431 A C 2.159 179.657 177.584 -0.142 0.000 1.181 431 A CA 1.954 53.921 52.037 -0.117 0.000 0.627 431 A CB -0.663 18.293 19.000 -0.074 0.000 0.818 431 A HN 0.637 nan 8.150 nan 0.000 0.445 432 E N -1.415 118.720 120.200 -0.109 0.000 2.106 432 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 432 E C 1.853 178.280 176.600 -0.288 0.000 0.984 432 E CA 1.395 57.703 56.400 -0.152 0.000 0.806 432 E CB -0.204 29.433 29.700 -0.104 0.000 0.750 432 E HN 0.826 nan 8.360 nan 0.000 0.458 433 H N -0.102 118.763 119.070 -0.341 0.000 2.448 433 H HA 0.121 4.677 4.556 -0.000 0.000 0.292 433 H C 1.906 176.843 175.328 -0.653 0.000 1.035 433 H CA 0.733 56.509 56.048 -0.454 0.000 1.349 433 H CB 0.222 29.713 29.762 -0.452 0.000 1.425 433 H HN -0.025 nan 8.280 nan 0.000 0.539 434 R N 0.255 120.369 120.500 -0.642 0.000 2.091 434 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 434 R C 2.387 178.537 176.300 -0.249 0.000 1.136 434 R CA 1.237 57.065 56.100 -0.453 0.000 0.959 434 R CB -0.287 29.833 30.300 -0.299 0.000 0.856 434 R HN 0.288 nan 8.270 nan 0.000 0.437 435 A N 0.991 123.671 122.820 -0.233 0.000 2.015 435 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 435 A C 2.137 179.597 177.584 -0.207 0.000 1.163 435 A CA 0.996 52.928 52.037 -0.176 0.000 0.646 435 A CB -0.372 18.539 19.000 -0.149 0.000 0.806 435 A HN 0.170 nan 8.150 nan 0.000 0.448 436 L N -1.230 119.801 121.223 -0.321 0.000 2.072 436 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 436 L C 2.509 179.124 176.870 -0.425 0.000 1.079 436 L CA 0.871 55.406 54.840 -0.508 0.000 0.752 436 L CB -0.508 41.109 42.059 -0.736 0.000 0.906 436 L HN 0.426 nan 8.230 nan 0.000 0.436 437 L N 0.155 121.234 121.223 -0.240 0.000 2.012 437 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 437 L C 2.146 179.010 176.870 -0.011 0.000 1.073 437 L CA 1.896 56.696 54.840 -0.067 0.000 0.748 437 L CB -0.767 41.322 42.059 0.050 0.000 0.891 437 L HN 0.235 nan 8.230 nan 0.000 0.431 438 D N -0.542 119.826 120.400 -0.053 0.000 2.123 438 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 438 D C 1.796 178.086 176.300 -0.018 0.000 0.992 438 D CA 1.715 55.695 54.000 -0.034 0.000 0.833 438 D CB -0.194 40.575 40.800 -0.052 0.000 0.954 438 D HN 0.535 nan 8.370 nan 0.000 0.455 439 D N -0.613 119.773 120.400 -0.023 0.000 2.104 439 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 439 D C 2.069 178.442 176.300 0.122 0.000 0.994 439 D CA 0.904 54.930 54.000 0.043 0.000 0.830 439 D CB -0.157 40.679 40.800 0.061 0.000 0.959 439 D HN 0.168 nan 8.370 nan 0.000 0.452 440 Y N 0.858 121.190 120.300 0.054 0.000 2.145 440 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 440 Y C 2.002 177.931 175.900 0.048 0.000 1.145 440 Y CA 1.465 59.643 58.100 0.131 0.000 1.148 440 Y CB -0.462 38.074 38.460 0.127 0.000 0.981 440 Y HN 0.078 nan 8.280 nan 0.000 0.507 441 I N -0.582 119.909 120.570 -0.132 0.000 2.208 441 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 441 I C 2.191 178.194 176.117 -0.190 0.000 1.097 441 I CA 1.922 63.092 61.300 -0.216 0.000 1.363 441 I CB -0.630 37.339 38.000 -0.052 0.000 1.051 441 I HN 0.275 nan 8.210 nan 0.000 0.413 442 T N 0.350 114.843 114.554 -0.101 0.000 2.668 442 T HA -0.123 4.227 4.350 -0.000 0.000 0.262 442 T C 2.000 176.656 174.700 -0.074 0.000 1.045 442 T CA 1.137 63.195 62.100 -0.069 0.000 1.152 442 T CB -0.233 68.617 68.868 -0.031 0.000 0.864 442 T HN 0.285 nan 8.240 nan 0.000 0.419 443 R N 1.456 121.923 120.500 -0.055 0.000 2.096 443 R HA -0.055 4.284 4.340 -0.000 0.000 0.235 443 R C 2.757 179.010 176.300 -0.079 0.000 1.127 443 R CA 1.692 57.770 56.100 -0.036 0.000 0.968 443 R CB -0.375 29.939 30.300 0.023 0.000 0.861 443 R HN 0.473 nan 8.270 nan 0.000 0.440 444 S N 0.144 115.723 115.700 -0.202 0.000 2.548 444 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 444 S C 0.298 174.876 174.600 -0.036 0.000 0.976 444 S CA -0.205 57.890 58.200 -0.176 0.000 0.908 444 S CB 0.167 63.094 63.200 -0.455 0.000 0.781 444 S HN 0.202 nan 8.310 nan 0.000 0.519 445 K N 1.220 121.553 120.400 -0.112 0.000 3.162 445 K HA -0.129 4.191 4.320 -0.000 0.000 0.268 445 K C -1.060 175.456 176.600 -0.141 0.000 1.062 445 K CA 0.681 56.925 56.287 -0.070 0.000 0.769 445 K CB -1.810 30.688 32.500 -0.003 0.000 1.274 445 K HN 0.481 nan 8.250 nan 0.000 0.478 446 D N 1.707 121.886 120.400 -0.368 0.000 2.308 446 D HA 0.025 4.664 4.640 -0.000 0.000 0.251 446 D C 0.839 176.997 176.300 -0.236 0.000 1.127 446 D CA -0.350 53.280 54.000 -0.616 0.000 0.876 446 D CB 0.855 41.268 40.800 -0.646 0.000 1.176 446 D HN 0.261 nan 8.370 nan 0.000 0.446 447 D N 2.903 123.207 120.400 -0.160 0.000 2.319 447 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 447 D C 1.574 177.890 176.300 0.026 0.000 1.094 447 D CA -0.241 53.734 54.000 -0.041 0.000 0.856 447 D CB -0.509 40.283 40.800 -0.013 0.000 0.915 447 D HN 0.399 nan 8.370 nan 0.000 0.517 448 Y N 2.526 122.772 120.300 -0.090 0.000 2.062 448 Y HA -0.354 4.195 4.550 -0.000 0.000 0.273 448 Y C 1.921 177.829 175.900 0.013 0.000 1.206 448 Y CA 2.163 60.255 58.100 -0.012 0.000 1.125 448 Y CB -0.102 38.352 38.460 -0.009 0.000 0.951 448 Y HN -0.090 nan 8.280 nan 0.000 0.501 449 R N -0.348 120.101 120.500 -0.086 0.000 2.189 449 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 449 R C 2.031 178.247 176.300 -0.140 0.000 1.092 449 R CA 1.238 57.232 56.100 -0.177 0.000 0.989 449 R CB -0.867 29.393 30.300 -0.065 0.000 0.876 449 R HN 0.375 nan 8.270 nan 0.000 0.457 450 S N 0.572 116.222 115.700 -0.083 0.000 2.575 450 S HA 0.182 4.652 4.470 -0.000 0.000 0.215 450 S C 0.967 175.543 174.600 -0.040 0.000 0.966 450 S CA -0.158 58.012 58.200 -0.051 0.000 0.911 450 S CB 0.128 63.313 63.200 -0.025 0.000 0.780 450 S HN 0.100 nan 8.310 nan 0.000 0.514 451 L N 1.686 122.877 121.223 -0.054 0.000 2.453 451 L HA 0.296 4.636 4.340 -0.000 0.000 0.261 451 L C 0.325 177.175 176.870 -0.034 0.000 1.179 451 L CA -0.117 54.718 54.840 -0.008 0.000 0.813 451 L CB 0.389 42.474 42.059 0.042 0.000 1.110 451 L HN -0.014 nan 8.230 nan 0.000 0.466 452 K N 0.680 121.073 120.400 -0.011 0.000 2.156 452 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 452 K C -1.187 175.396 176.600 -0.029 0.000 0.950 452 K CA -0.750 55.526 56.287 -0.018 0.000 0.849 452 K CB 2.276 34.774 32.500 -0.004 0.000 1.100 452 K HN 0.204 nan 8.250 nan 0.000 0.434 453 V N 2.331 122.232 119.914 -0.021 0.000 2.383 453 V HA 0.082 4.202 4.120 -0.000 0.000 0.275 453 V C -0.563 175.528 176.094 -0.005 0.000 1.036 453 V CA -0.423 61.869 62.300 -0.014 0.000 0.889 453 V CB 1.126 32.949 31.823 -0.001 0.000 0.985 453 V HN 0.718 nan 8.190 nan 0.000 0.459 454 D N 4.790 125.191 120.400 0.000 0.000 2.472 454 D HA 0.595 5.235 4.640 -0.000 0.000 0.234 454 D C -0.305 176.015 176.300 0.033 0.000 1.088 454 D CA -0.193 53.817 54.000 0.016 0.000 0.882 454 D CB 1.169 41.981 40.800 0.020 0.000 1.037 454 D HN 0.693 nan 8.370 nan 0.000 0.520 455 A N 3.979 126.812 122.820 0.023 0.000 2.569 455 A HA 0.296 4.616 4.320 -0.000 0.000 0.282 455 A C -0.435 177.149 177.584 -0.001 0.000 1.165 455 A CA -0.908 51.143 52.037 0.023 0.000 0.747 455 A CB 0.797 19.804 19.000 0.013 0.000 1.215 455 A HN 0.479 nan 8.150 nan 0.000 0.431 456 D N 4.709 125.115 120.400 0.011 0.000 2.450 456 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 456 D C -1.193 175.078 176.300 -0.048 0.000 1.162 456 D CA -0.815 53.181 54.000 -0.007 0.000 0.879 456 D CB 1.323 42.131 40.800 0.015 0.000 1.163 456 D HN 0.287 nan 8.370 nan 0.000 0.472 457 P HA -0.086 nan 4.420 nan 0.000 0.228 457 P C 0.929 178.157 177.300 -0.120 0.000 1.151 457 P CA 0.622 63.659 63.100 -0.104 0.000 0.770 457 P CB 0.231 31.885 31.700 -0.077 0.000 0.786 458 R N -0.946 119.508 120.500 -0.076 0.000 2.235 458 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 458 R C 1.305 177.564 176.300 -0.068 0.000 1.059 458 R CA 0.703 56.767 56.100 -0.061 0.000 0.997 458 R CB -0.493 29.791 30.300 -0.026 0.000 0.884 458 R HN 0.211 nan 8.270 nan 0.000 0.462 459 C N 0.061 119.307 119.300 -0.090 0.000 2.614 459 C HA 0.270 4.730 4.460 -0.000 0.000 0.299 459 C C 0.623 175.416 174.990 -0.327 0.000 1.293 459 C CA -0.318 58.651 59.018 -0.083 0.000 1.713 459 C CB -0.970 26.762 27.740 -0.014 0.000 1.890 459 C HN 0.301 nan 8.230 nan 0.000 0.602 460 R N -0.079 120.097 120.500 -0.541 0.000 2.579 460 R HA 0.133 4.473 4.340 -0.000 0.000 0.386 460 R C 0.514 176.346 176.300 -0.779 0.000 1.065 460 R CA 0.054 55.462 56.100 -1.154 0.000 1.143 460 R CB -0.485 29.393 30.300 -0.704 0.000 1.357 460 R HN 0.251 nan 8.270 nan 0.000 0.644 461 N N -0.348 118.052 118.700 -0.499 0.000 2.606 461 N HA -0.022 4.718 4.740 -0.000 0.000 0.208 461 N C 0.415 175.881 175.510 -0.074 0.000 1.046 461 N CA 0.362 53.291 53.050 -0.203 0.000 0.891 461 N CB 0.255 38.683 38.487 -0.098 0.000 1.344 461 N HN 0.397 nan 8.380 nan 0.000 0.437 462 H N -0.853 118.246 119.070 0.049 0.000 2.639 462 H HA 0.304 4.860 4.556 -0.000 0.000 0.373 462 H C -0.225 175.180 175.328 0.129 0.000 1.372 462 H CA -0.211 55.879 56.048 0.070 0.000 1.448 462 H CB -0.510 29.266 29.762 0.023 0.000 1.544 462 H HN -0.181 nan 8.280 nan 0.000 0.615 463 T N 3.297 117.993 114.554 0.237 0.000 2.871 463 T HA 0.083 4.433 4.350 -0.000 0.000 0.296 463 T C -2.221 172.511 174.700 0.053 0.000 0.998 463 T CA -0.658 61.508 62.100 0.109 0.000 1.162 463 T CB -0.022 68.874 68.868 0.048 0.000 0.947 463 T HN 0.549 nan 8.240 nan 0.000 0.536 464 P HA 0.309 nan 4.420 nan 0.000 0.265 464 P C 0.270 177.139 177.300 -0.718 0.000 1.187 464 P CA 0.699 63.559 63.100 -0.400 0.000 0.766 464 P CB 0.306 31.887 31.700 -0.198 0.000 0.820 465 G N 2.008 110.112 108.800 -1.161 0.000 2.931 465 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.675 465 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.675 465 G C -0.222 174.148 174.900 -0.884 0.000 1.339 465 G CA -0.837 42.981 45.100 -2.138 0.000 0.866 465 G HN 0.190 nan 8.290 nan 0.000 0.616 466 Y N 1.235 121.089 120.300 -0.742 0.000 2.224 466 Y HA 0.044 4.594 4.550 -0.000 0.000 0.289 466 Y C 0.411 176.254 175.900 -0.094 0.000 1.146 466 Y CA 1.565 59.532 58.100 -0.221 0.000 1.182 466 Y CB -1.573 36.855 38.460 -0.053 0.000 0.983 466 Y HN 0.457 nan 8.280 nan 0.000 0.524 467 P HA -0.055 nan 4.420 nan 0.000 0.222 467 P C 1.075 178.432 177.300 0.095 0.000 1.147 467 P CA 1.704 64.897 63.100 0.154 0.000 0.790 467 P CB 0.079 31.840 31.700 0.102 0.000 0.780 468 S N -2.473 113.189 115.700 -0.063 0.000 2.597 468 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 468 S C 0.504 174.888 174.600 -0.360 0.000 0.955 468 S CA -0.280 57.842 58.200 -0.130 0.000 0.933 468 S CB -1.099 62.038 63.200 -0.105 0.000 0.788 468 S HN 0.296 nan 8.310 nan 0.000 0.488 469 H N 2.818 121.653 119.070 -0.392 0.000 2.964 469 H HA 0.199 4.755 4.556 -0.000 0.000 0.328 469 H C 0.005 175.156 175.328 -0.294 0.000 1.030 469 H CA 0.717 56.333 56.048 -0.720 0.000 1.445 469 H CB 0.292 29.865 29.762 -0.315 0.000 1.449 469 H HN 0.189 nan 8.280 nan 0.000 0.581 470 E N 3.253 122.810 120.200 -1.072 0.000 2.234 470 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 470 E C -0.339 175.901 176.600 -0.599 0.000 0.877 470 E CA -0.272 55.803 56.400 -0.542 0.000 0.758 470 E CB 1.889 31.434 29.700 -0.259 0.000 1.170 470 E HN 1.042 nan 8.360 nan 0.000 0.415 471 G N 3.225 111.867 108.800 -0.264 0.000 2.525 471 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.685 471 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.685 471 G C -2.319 172.623 174.900 0.070 0.000 1.290 471 G CA -0.693 44.353 45.100 -0.090 0.000 0.915 471 G HN 0.476 nan 8.290 nan 0.000 0.548 472 P HA 0.382 nan 4.420 nan 0.000 0.245 472 P C 1.046 178.354 177.300 0.014 0.000 1.203 472 P CA 1.833 64.950 63.100 0.030 0.000 0.792 472 P CB 0.495 32.190 31.700 -0.008 0.000 0.997 473 G N -0.070 108.765 108.800 0.058 0.000 2.663 473 G HA2 0.014 3.973 3.960 -0.000 0.000 0.686 473 G HA3 0.014 3.973 3.960 -0.000 0.000 0.686 473 G C 0.828 175.691 174.900 -0.062 0.000 1.246 473 G CA -0.362 44.740 45.100 0.004 0.000 0.795 473 G HN 0.204 nan 8.290 nan 0.000 0.627 474 A N 0.712 123.489 122.820 -0.073 0.000 1.903 474 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 474 A C 2.439 179.840 177.584 -0.306 0.000 1.191 474 A CA 2.790 54.767 52.037 -0.100 0.000 0.638 474 A CB -0.509 18.476 19.000 -0.025 0.000 0.823 474 A HN 1.312 nan 8.150 nan 0.000 0.451 475 R N -0.643 119.549 120.500 -0.513 0.000 2.103 475 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 475 R C 2.187 178.269 176.300 -0.363 0.000 1.142 475 R CA 2.021 57.647 56.100 -0.790 0.000 0.960 475 R CB -0.241 29.752 30.300 -0.512 0.000 0.858 475 R HN 0.528 nan 8.270 nan 0.000 0.439 476 E N -0.109 119.973 120.200 -0.196 0.000 2.216 476 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 476 E C 1.677 178.250 176.600 -0.045 0.000 0.988 476 E CA 1.215 57.560 56.400 -0.093 0.000 0.834 476 E CB -0.086 29.574 29.700 -0.067 0.000 0.772 476 E HN 0.731 nan 8.360 nan 0.000 0.479 477 I N -3.467 117.080 120.570 -0.038 0.000 4.181 477 I HA 0.350 4.520 4.170 -0.000 0.000 0.331 477 I C 0.553 176.691 176.117 0.035 0.000 1.312 477 I CA -0.003 61.298 61.300 0.001 0.000 1.146 477 I CB 0.423 38.424 38.000 0.001 0.000 1.074 477 I HN -0.013 nan 8.210 nan 0.000 0.402 478 L N 2.063 123.324 121.223 0.065 0.000 2.313 478 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 478 L C 0.387 177.403 176.870 0.244 0.000 1.010 478 L CA -0.629 54.298 54.840 0.145 0.000 0.814 478 L CB 1.456 43.628 42.059 0.188 0.000 1.304 478 L HN 0.105 nan 8.230 nan 0.000 0.441 479 K N 1.135 121.649 120.400 0.190 0.000 2.210 479 K HA 0.715 5.035 4.320 -0.000 0.000 0.236 479 K C -0.288 176.358 176.600 0.077 0.000 1.016 479 K CA -0.523 55.850 56.287 0.142 0.000 0.913 479 K CB 0.819 33.360 32.500 0.068 0.000 1.141 479 K HN 0.663 nan 8.250 nan 0.000 0.462 480 R N 0.000 120.454 120.500 -0.076 0.000 2.786 480 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 480 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 480 R CB 0.000 30.099 30.300 -0.334 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535