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 1ofr_1_E DATA FIRST_RESID 20 DATA SEQUENCE EEDVRILGYD PLASPALLQV QIPATPTSLE TAKRGRREAI DIITGKDDRV DATA SEQUENCE LVIVGPCSIH DLEAAQEYAL RLKKLSDELK GDLSIIMRAY LEKPXXXXXW DATA SEQUENCE KGLINDPDVN NTFNINKGLQ SARQLFVNLT NIGLPIGSEM LDTISPQYLA DATA SEQUENCE DLVSFGAIGA RTTESQLHRE LASGLSFPVG FKNGTDGTLN VAVDACQAAA DATA SEQUENCE HSHHFMGVTK HGVAAITTTK GNEHCFVILR GGKKGTNYDA KSVAEAKAQL DATA SEQUENCE PAGSNGLMID YSHGNSNKDF RNQPKVNDVV CEQIANGENA ITGVMIESNI DATA SEQUENCE NEGNQGIPXX XXXXXKYGVS ITDACIGWET TEDVLRKLAA AVRQRREVNK DATA SEQUENCE K 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.610 176.600 0.017 0.000 1.382 20 E CA 0.000 56.408 56.400 0.014 0.000 0.976 20 E CB 0.000 29.706 29.700 0.011 0.000 0.812 21 E N 0.926 121.140 120.200 0.024 0.000 2.284 21 E HA 0.285 4.635 4.350 -0.000 0.000 0.255 21 E C -0.451 176.173 176.600 0.040 0.000 1.052 21 E CA -0.961 55.458 56.400 0.032 0.000 0.904 21 E CB 0.543 30.267 29.700 0.039 0.000 1.217 21 E HN 0.422 nan 8.360 nan 0.000 0.438 22 D N -0.734 119.695 120.400 0.048 0.000 3.059 22 D HA -0.211 4.429 4.640 -0.000 0.000 0.222 22 D C 1.160 177.472 176.300 0.020 0.000 1.185 22 D CA 1.013 55.041 54.000 0.047 0.000 0.904 22 D CB -1.488 39.370 40.800 0.097 0.000 1.122 22 D HN 0.297 nan 8.370 nan 0.000 0.410 23 V N -2.391 117.532 119.914 0.015 0.000 2.660 23 V HA -0.239 3.881 4.120 -0.000 0.000 0.257 23 V C 1.755 177.846 176.094 -0.005 0.000 1.088 23 V CA 1.786 64.090 62.300 0.006 0.000 1.106 23 V CB -0.333 31.494 31.823 0.006 0.000 0.686 23 V HN 0.319 nan 8.190 nan 0.000 0.481 24 R N -0.097 120.397 120.500 -0.011 0.000 2.468 24 R HA 0.413 4.753 4.340 -0.000 0.000 0.280 24 R C -0.269 176.003 176.300 -0.046 0.000 0.963 24 R CA -0.259 55.827 56.100 -0.023 0.000 1.083 24 R CB 0.557 30.844 30.300 -0.020 0.000 1.200 24 R HN 0.382 nan 8.270 nan 0.000 0.541 25 I N 2.174 122.713 120.570 -0.051 0.000 2.330 25 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 25 I C 1.343 177.399 176.117 -0.102 0.000 1.025 25 I CA -0.238 60.994 61.300 -0.113 0.000 1.197 25 I CB 1.351 39.274 38.000 -0.128 0.000 1.358 25 I HN 0.068 nan 8.210 nan 0.000 0.467 26 L N 5.305 126.461 121.223 -0.112 0.000 2.376 26 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 26 L C 1.031 177.857 176.870 -0.074 0.000 1.133 26 L CA 0.327 55.122 54.840 -0.075 0.000 0.816 26 L CB -0.299 41.722 42.059 -0.064 0.000 0.933 26 L HN 0.837 nan 8.230 nan 0.000 0.449 27 G N -1.660 107.046 108.800 -0.156 0.000 2.345 27 G HA2 0.171 4.131 3.960 -0.000 0.000 0.310 27 G HA3 0.171 4.131 3.960 -0.000 0.000 0.310 27 G C -1.904 172.867 174.900 -0.215 0.000 1.476 27 G CA -0.905 44.141 45.100 -0.089 0.000 0.978 27 G HN -0.161 nan 8.290 nan 0.000 0.656 28 Y N 0.793 121.090 120.300 -0.005 0.000 2.352 28 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 28 Y C 0.169 176.066 175.900 -0.005 0.000 0.992 28 Y CA -0.859 57.238 58.100 -0.005 0.000 1.100 28 Y CB 1.944 40.403 38.460 -0.002 0.000 1.192 28 Y HN 0.380 nan 8.280 nan 0.000 0.458 29 D N 4.356 124.828 120.400 0.119 0.000 2.198 29 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 29 D C -2.296 174.046 176.300 0.071 0.000 1.010 29 D CA -1.282 52.760 54.000 0.070 0.000 0.880 29 D CB 1.576 42.392 40.800 0.027 0.000 1.209 29 D HN 0.355 nan 8.370 nan 0.000 0.451 30 P HA 0.151 nan 4.420 nan 0.000 0.268 30 P C -0.851 176.471 177.300 0.037 0.000 1.205 30 P CA -0.448 62.676 63.100 0.041 0.000 0.771 30 P CB 0.878 32.594 31.700 0.027 0.000 0.858 31 L N 2.784 124.035 121.223 0.047 0.000 2.372 31 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 31 L C -0.151 176.770 176.870 0.085 0.000 0.989 31 L CA -0.814 54.060 54.840 0.055 0.000 0.841 31 L CB 1.258 43.357 42.059 0.067 0.000 1.225 31 L HN 0.571 nan 8.230 nan 0.000 0.414 32 A N 3.547 126.418 122.820 0.086 0.000 2.565 32 A HA 0.409 4.729 4.320 -0.000 0.000 0.237 32 A C 0.688 178.398 177.584 0.210 0.000 1.053 32 A CA 0.642 52.747 52.037 0.112 0.000 0.755 32 A CB -0.323 18.739 19.000 0.103 0.000 0.980 32 A HN 0.997 nan 8.150 nan 0.000 0.506 33 S N 2.818 118.595 115.700 0.128 0.000 2.624 33 S HA 0.377 4.847 4.470 -0.000 0.000 0.263 33 S C -1.828 172.736 174.600 -0.060 0.000 1.287 33 S CA -0.631 57.612 58.200 0.073 0.000 0.990 33 S CB 0.485 63.703 63.200 0.029 0.000 0.950 33 S HN 0.435 nan 8.310 nan 0.000 0.561 34 P HA -0.030 nan 4.420 nan 0.000 0.213 34 P C 1.755 178.925 177.300 -0.216 0.000 1.170 34 P CA 2.073 64.752 63.100 -0.701 0.000 0.898 34 P CB -0.369 30.894 31.700 -0.729 0.000 0.787 35 A N -0.745 122.010 122.820 -0.107 0.000 1.927 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 35 A C 2.188 179.788 177.584 0.026 0.000 1.185 35 A CA 1.845 53.877 52.037 -0.009 0.000 0.639 35 A CB -1.770 17.294 19.000 0.106 0.000 0.820 35 A HN 0.162 nan 8.150 nan 0.000 0.451 36 L N -0.965 120.281 121.223 0.038 0.000 2.027 36 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 36 L C 2.213 179.111 176.870 0.047 0.000 1.074 36 L CA 1.523 56.389 54.840 0.043 0.000 0.745 36 L CB -0.453 41.632 42.059 0.044 0.000 0.898 36 L HN 0.319 nan 8.230 nan 0.000 0.433 37 L N -0.321 120.942 121.223 0.067 0.000 2.046 37 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 37 L C 2.503 179.408 176.870 0.059 0.000 1.077 37 L CA 1.783 56.678 54.840 0.093 0.000 0.747 37 L CB -1.109 41.074 42.059 0.208 0.000 0.896 37 L HN 0.529 nan 8.230 nan 0.000 0.432 38 Q N -1.519 118.300 119.800 0.031 0.000 2.364 38 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 38 Q C 2.038 178.054 176.000 0.026 0.000 0.977 38 Q CA 0.934 56.751 55.803 0.024 0.000 0.885 38 Q CB 0.121 28.858 28.738 -0.001 0.000 0.941 38 Q HN 0.393 nan 8.270 nan 0.000 0.464 39 V N 0.321 120.251 119.914 0.027 0.000 2.575 39 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 39 V C 1.965 178.075 176.094 0.027 0.000 1.045 39 V CA 1.120 63.436 62.300 0.026 0.000 1.065 39 V CB -0.194 31.645 31.823 0.026 0.000 0.717 39 V HN 0.294 nan 8.190 nan 0.000 0.467 40 Q N 0.044 119.863 119.800 0.031 0.000 2.170 40 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 40 Q C 0.530 176.547 176.000 0.029 0.000 0.976 40 Q CA 1.181 57.002 55.803 0.029 0.000 0.858 40 Q CB 0.132 28.889 28.738 0.032 0.000 0.907 40 Q HN 0.506 nan 8.270 nan 0.000 0.433 41 I N 2.134 122.725 120.570 0.034 0.000 2.750 41 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 41 I C -2.369 173.771 176.117 0.038 0.000 1.206 41 I CA -2.099 59.221 61.300 0.034 0.000 1.101 41 I CB 1.306 39.327 38.000 0.035 0.000 1.431 41 I HN -0.105 nan 8.210 nan 0.000 0.551 42 P HA 0.163 nan 4.420 nan 0.000 0.272 42 P C -0.412 176.912 177.300 0.040 0.000 1.223 42 P CA -0.216 62.905 63.100 0.034 0.000 0.784 42 P CB 1.447 33.163 31.700 0.028 0.000 0.923 43 A N 2.208 125.054 122.820 0.043 0.000 2.289 43 A HA 0.479 4.798 4.320 -0.000 0.000 0.298 43 A C 0.882 178.490 177.584 0.040 0.000 1.208 43 A CA -0.308 51.759 52.037 0.050 0.000 0.845 43 A CB -0.394 18.640 19.000 0.057 0.000 1.125 43 A HN 0.644 nan 8.150 nan 0.000 0.517 44 T N 1.020 115.598 114.554 0.040 0.000 2.856 44 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 44 T C -1.710 173.009 174.700 0.031 0.000 1.062 44 T CA -0.893 61.227 62.100 0.032 0.000 1.083 44 T CB 0.460 69.346 68.868 0.030 0.000 0.984 44 T HN 0.324 nan 8.240 nan 0.000 0.542 45 P HA -0.031 nan 4.420 nan 0.000 0.218 45 P C 1.573 178.889 177.300 0.026 0.000 1.148 45 P CA 0.993 64.108 63.100 0.025 0.000 0.822 45 P CB -0.143 31.569 31.700 0.021 0.000 0.784 46 T N -1.131 113.439 114.554 0.025 0.000 2.737 46 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 46 T C 1.974 176.691 174.700 0.029 0.000 1.038 46 T CA 1.679 63.793 62.100 0.025 0.000 1.144 46 T CB -0.884 67.998 68.868 0.022 0.000 0.866 46 T HN 0.085 nan 8.240 nan 0.000 0.434 47 S N 1.609 117.329 115.700 0.034 0.000 2.353 47 S HA -0.026 4.444 4.470 -0.000 0.000 0.222 47 S C 2.047 176.673 174.600 0.044 0.000 1.035 47 S CA 1.065 59.289 58.200 0.041 0.000 1.025 47 S CB -0.569 62.662 63.200 0.052 0.000 0.902 47 S HN 0.370 nan 8.310 nan 0.000 0.440 48 L N 0.934 122.184 121.223 0.045 0.000 2.191 48 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 48 L C 2.658 179.555 176.870 0.043 0.000 1.103 48 L CA 1.055 55.924 54.840 0.048 0.000 0.769 48 L CB -0.478 41.608 42.059 0.044 0.000 0.908 48 L HN 0.240 nan 8.230 nan 0.000 0.438 49 E N 0.266 120.488 120.200 0.036 0.000 2.046 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 49 E C 2.107 178.726 176.600 0.032 0.000 0.982 49 E CA 1.666 58.085 56.400 0.032 0.000 0.800 49 E CB -0.231 29.485 29.700 0.026 0.000 0.756 49 E HN 0.231 nan 8.360 nan 0.000 0.449 50 T N 0.555 115.126 114.554 0.028 0.000 2.720 50 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 50 T C 1.794 176.509 174.700 0.026 0.000 1.037 50 T CA 1.723 63.837 62.100 0.023 0.000 1.144 50 T CB -0.521 68.358 68.868 0.018 0.000 0.864 50 T HN 0.332 nan 8.240 nan 0.000 0.444 51 A N 1.629 124.469 122.820 0.034 0.000 1.902 51 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 51 A C 2.293 179.915 177.584 0.063 0.000 1.181 51 A CA 1.372 53.435 52.037 0.043 0.000 0.623 51 A CB -0.352 18.683 19.000 0.058 0.000 0.818 51 A HN 0.407 nan 8.150 nan 0.000 0.443 52 K N -0.876 119.561 120.400 0.062 0.000 2.097 52 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 52 K C 2.348 178.983 176.600 0.058 0.000 1.050 52 K CA 1.159 57.487 56.287 0.068 0.000 0.938 52 K CB -0.159 32.376 32.500 0.058 0.000 0.718 52 K HN 0.475 nan 8.250 nan 0.000 0.442 53 R N 0.740 121.266 120.500 0.043 0.000 2.070 53 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 53 R C 2.382 178.702 176.300 0.033 0.000 1.137 53 R CA 1.760 57.880 56.100 0.033 0.000 0.945 53 R CB -0.609 29.704 30.300 0.023 0.000 0.845 53 R HN 0.264 nan 8.270 nan 0.000 0.430 54 G N 0.793 109.613 108.800 0.033 0.000 2.469 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 54 G C 1.410 176.344 174.900 0.057 0.000 1.150 54 G CA 0.939 46.059 45.100 0.033 0.000 0.763 54 G HN 0.365 nan 8.290 nan 0.000 0.561 55 R N -0.158 120.395 120.500 0.087 0.000 2.092 55 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 55 R C 2.782 179.135 176.300 0.088 0.000 1.119 55 R CA 0.917 57.095 56.100 0.131 0.000 0.970 55 R CB -0.265 30.141 30.300 0.176 0.000 0.864 55 R HN 0.300 nan 8.270 nan 0.000 0.440 56 R N 0.913 121.449 120.500 0.060 0.000 2.062 56 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 56 R C 2.185 178.486 176.300 0.002 0.000 1.136 56 R CA 1.437 57.556 56.100 0.033 0.000 0.948 56 R CB -0.181 30.137 30.300 0.030 0.000 0.845 56 R HN 0.334 nan 8.270 nan 0.000 0.430 57 E N 0.538 120.739 120.200 0.001 0.000 2.058 57 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 57 E C 2.061 178.635 176.600 -0.042 0.000 0.997 57 E CA 1.294 57.681 56.400 -0.020 0.000 0.801 57 E CB -0.159 29.530 29.700 -0.017 0.000 0.746 57 E HN 0.351 nan 8.360 nan 0.000 0.450 58 A N 1.170 123.975 122.820 -0.026 0.000 1.908 58 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 58 A C 2.182 179.715 177.584 -0.085 0.000 1.181 58 A CA 1.284 53.295 52.037 -0.044 0.000 0.627 58 A CB -0.653 18.376 19.000 0.047 0.000 0.818 58 A HN 0.162 nan 8.150 nan 0.000 0.445 59 I N -0.213 120.305 120.570 -0.087 0.000 2.226 59 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 59 I C 1.875 177.877 176.117 -0.191 0.000 1.100 59 I CA 1.464 62.627 61.300 -0.228 0.000 1.374 59 I CB -0.489 37.340 38.000 -0.286 0.000 1.057 59 I HN 0.272 nan 8.210 nan 0.000 0.413 60 D N 1.022 121.354 120.400 -0.113 0.000 2.117 60 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 60 D C 2.278 178.524 176.300 -0.089 0.000 0.987 60 D CA 1.404 55.354 54.000 -0.082 0.000 0.829 60 D CB -0.143 40.627 40.800 -0.051 0.000 0.961 60 D HN 0.353 nan 8.370 nan 0.000 0.460 61 I N 1.292 121.800 120.570 -0.104 0.000 2.202 61 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 61 I C 2.553 178.581 176.117 -0.147 0.000 1.091 61 I CA 0.833 62.063 61.300 -0.117 0.000 1.368 61 I CB -0.301 37.619 38.000 -0.132 0.000 1.058 61 I HN 0.015 nan 8.210 nan 0.000 0.410 62 I N -1.006 119.445 120.570 -0.199 0.000 2.830 62 I HA -0.125 4.045 4.170 -0.000 0.000 0.263 62 I C 2.125 178.174 176.117 -0.114 0.000 1.230 62 I CA 1.460 62.624 61.300 -0.226 0.000 1.480 62 I CB -0.595 37.191 38.000 -0.356 0.000 1.095 62 I HN 0.179 nan 8.210 nan 0.000 0.455 63 T N -2.582 111.914 114.554 -0.096 0.000 3.086 63 T HA 0.466 4.816 4.350 -0.000 0.000 0.250 63 T C 1.545 176.230 174.700 -0.026 0.000 1.074 63 T CA 0.313 62.387 62.100 -0.042 0.000 0.988 63 T CB 0.317 69.157 68.868 -0.047 0.000 0.988 63 T HN 0.701 nan 8.240 nan 0.000 0.530 64 G N 1.737 110.512 108.800 -0.041 0.000 2.175 64 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 64 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 64 G C 0.797 175.683 174.900 -0.023 0.000 0.982 64 G CA 0.314 45.398 45.100 -0.027 0.000 0.641 64 G HN 0.542 nan 8.290 nan 0.000 0.527 65 K N -0.186 120.197 120.400 -0.029 0.000 2.366 65 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 65 K C 0.384 176.970 176.600 -0.024 0.000 1.044 65 K CA 0.884 57.158 56.287 -0.022 0.000 0.973 65 K CB 0.192 32.680 32.500 -0.021 0.000 0.767 65 K HN 0.406 nan 8.250 nan 0.000 0.475 66 D N 0.110 120.489 120.400 -0.034 0.000 2.646 66 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 66 D C -0.544 175.735 176.300 -0.035 0.000 1.099 66 D CA -0.729 53.252 54.000 -0.033 0.000 0.849 66 D CB 1.612 42.389 40.800 -0.039 0.000 1.448 66 D HN 0.036 nan 8.370 nan 0.000 0.489 67 D N 1.242 121.626 120.400 -0.028 0.000 2.349 67 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 67 D C 0.409 176.691 176.300 -0.030 0.000 1.029 67 D CA 0.120 54.105 54.000 -0.026 0.000 0.879 67 D CB 0.245 41.035 40.800 -0.017 0.000 0.906 67 D HN 0.049 nan 8.370 nan 0.000 0.528 68 R N -0.093 120.385 120.500 -0.037 0.000 2.652 68 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 68 R C -0.624 175.643 176.300 -0.055 0.000 1.129 68 R CA -0.711 55.364 56.100 -0.040 0.000 1.200 68 R CB 1.069 31.344 30.300 -0.041 0.000 1.146 68 R HN -0.021 nan 8.270 nan 0.000 0.581 69 V N 2.141 122.021 119.914 -0.058 0.000 2.459 69 V HA 0.168 4.288 4.120 -0.000 0.000 0.295 69 V C -0.588 175.446 176.094 -0.100 0.000 1.029 69 V CA -0.845 61.409 62.300 -0.076 0.000 0.874 69 V CB 1.643 33.432 31.823 -0.058 0.000 0.985 69 V HN 0.399 nan 8.190 nan 0.000 0.438 70 L N 6.970 128.110 121.223 -0.139 0.000 2.361 70 L HA 0.454 4.793 4.340 -0.000 0.000 0.278 70 L C -0.290 176.472 176.870 -0.181 0.000 1.113 70 L CA 0.561 55.298 54.840 -0.171 0.000 0.849 70 L CB 1.112 43.026 42.059 -0.242 0.000 1.155 70 L HN 0.446 nan 8.230 nan 0.000 0.452 71 V N 7.185 127.004 119.914 -0.157 0.000 2.349 71 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 71 V C -0.125 175.879 176.094 -0.149 0.000 1.014 71 V CA -0.611 61.596 62.300 -0.155 0.000 0.826 71 V CB 1.376 33.137 31.823 -0.103 0.000 1.009 71 V HN 0.485 nan 8.190 nan 0.000 0.431 72 I N 5.981 126.438 120.570 -0.190 0.000 2.282 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 72 I C -0.046 176.034 176.117 -0.063 0.000 1.090 72 I CA -0.062 61.151 61.300 -0.144 0.000 1.231 72 I CB 0.990 38.863 38.000 -0.211 0.000 1.434 72 I HN 0.345 nan 8.210 nan 0.000 0.487 73 V N 5.828 125.741 119.914 -0.003 0.000 2.735 73 V HA 1.027 5.147 4.120 -0.000 0.000 0.310 73 V C -0.045 176.108 176.094 0.098 0.000 1.061 73 V CA 0.124 62.452 62.300 0.047 0.000 0.913 73 V CB 1.798 33.679 31.823 0.097 0.000 1.005 73 V HN 0.968 nan 8.190 nan 0.000 0.428 74 G N 5.238 114.061 108.800 0.039 0.000 2.337 74 G HA2 0.336 4.295 3.960 -0.000 0.000 0.298 74 G HA3 0.336 4.295 3.960 -0.000 0.000 0.298 74 G C -3.513 171.248 174.900 -0.233 0.000 1.335 74 G CA -0.653 44.367 45.100 -0.134 0.000 0.875 74 G HN 0.662 nan 8.290 nan 0.000 0.579 75 P HA 0.106 nan 4.420 nan 0.000 0.269 75 P C 1.261 178.465 177.300 -0.159 0.000 1.205 75 P CA 0.105 63.053 63.100 -0.253 0.000 0.780 75 P CB 0.672 32.217 31.700 -0.258 0.000 0.858 76 C N 0.906 120.140 119.300 -0.109 0.000 2.435 76 C HA 0.036 4.495 4.460 -0.000 0.000 0.279 76 C C 0.668 175.662 174.990 0.007 0.000 1.321 76 C CA 1.545 60.515 59.018 -0.079 0.000 1.752 76 C CB -1.518 26.208 27.740 -0.022 0.000 1.959 76 C HN 0.737 nan 8.230 nan 0.000 0.500 77 S N 0.057 115.806 115.700 0.083 0.000 2.556 77 S HA 0.537 5.006 4.470 -0.000 0.000 0.280 77 S C -1.267 173.480 174.600 0.246 0.000 1.141 77 S CA -0.815 57.531 58.200 0.243 0.000 0.883 77 S CB 0.434 63.867 63.200 0.388 0.000 1.103 77 S HN 0.190 nan 8.310 nan 0.000 0.453 78 I N 4.532 125.274 120.570 0.286 0.000 2.396 78 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 78 I C 1.196 177.519 176.117 0.345 0.000 0.999 78 I CA -0.254 61.180 61.300 0.223 0.000 1.310 78 I CB 0.568 38.657 38.000 0.148 0.000 1.404 78 I HN 1.112 nan 8.210 nan 0.000 0.496 79 H N 2.272 121.292 119.070 -0.082 0.000 3.680 79 H HA 0.266 4.822 4.556 -0.000 0.000 0.260 79 H C -0.660 174.565 175.328 -0.171 0.000 1.183 79 H CA -0.251 55.658 56.048 -0.232 0.000 1.159 79 H CB 0.973 30.174 29.762 -0.935 0.000 1.567 79 H HN 0.526 nan 8.280 nan 0.000 0.648 80 D N 1.473 121.459 120.400 -0.691 0.000 2.469 80 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 80 D C 0.557 176.693 176.300 -0.273 0.000 1.173 80 D CA -0.521 53.144 54.000 -0.559 0.000 0.882 80 D CB 1.714 42.031 40.800 -0.804 0.000 1.129 80 D HN 0.015 nan 8.370 nan 0.000 0.549 81 L N 3.462 124.599 121.223 -0.143 0.000 2.265 81 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 81 L C 1.889 178.722 176.870 -0.062 0.000 1.117 81 L CA 1.483 56.284 54.840 -0.065 0.000 0.782 81 L CB -0.129 41.918 42.059 -0.020 0.000 0.914 81 L HN 0.404 nan 8.230 nan 0.000 0.441 82 E N -0.722 119.430 120.200 -0.080 0.000 2.033 82 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 82 E C 2.340 178.910 176.600 -0.051 0.000 0.979 82 E CA 1.116 57.493 56.400 -0.038 0.000 0.802 82 E CB -0.665 29.034 29.700 -0.002 0.000 0.763 82 E HN 0.345 nan 8.360 nan 0.000 0.449 83 A N 1.366 124.096 122.820 -0.149 0.000 1.940 83 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 83 A C 2.382 179.880 177.584 -0.143 0.000 1.176 83 A CA 1.991 53.885 52.037 -0.237 0.000 0.631 83 A CB -0.959 17.650 19.000 -0.652 0.000 0.814 83 A HN 0.276 nan 8.150 nan 0.000 0.446 84 A N -1.277 121.458 122.820 -0.141 0.000 1.972 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 84 A C 2.114 179.691 177.584 -0.011 0.000 1.169 84 A CA 2.012 53.997 52.037 -0.086 0.000 0.635 84 A CB -0.379 18.578 19.000 -0.072 0.000 0.810 84 A HN 0.526 nan 8.150 nan 0.000 0.446 85 Q N 0.009 119.801 119.800 -0.014 0.000 2.123 85 Q HA -0.105 4.234 4.340 -0.000 0.000 0.199 85 Q C 1.900 177.899 176.000 -0.002 0.000 0.966 85 Q CA 1.936 57.741 55.803 0.003 0.000 0.845 85 Q CB -0.280 28.459 28.738 0.002 0.000 0.907 85 Q HN 0.773 nan 8.270 nan 0.000 0.439 86 E N -1.306 118.892 120.200 -0.004 0.000 2.031 86 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 86 E C 1.753 178.298 176.600 -0.092 0.000 0.994 86 E CA 1.142 57.526 56.400 -0.027 0.000 0.800 86 E CB -0.373 29.336 29.700 0.015 0.000 0.752 86 E HN 0.504 nan 8.360 nan 0.000 0.447 87 Y N 0.889 121.058 120.300 -0.217 0.000 2.114 87 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 87 Y C 2.105 177.820 175.900 -0.308 0.000 1.165 87 Y CA 1.984 59.879 58.100 -0.341 0.000 1.148 87 Y CB -0.673 37.628 38.460 -0.264 0.000 0.972 87 Y HN 0.171 nan 8.280 nan 0.000 0.504 88 A N 0.274 123.144 122.820 0.083 0.000 1.940 88 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 88 A C 2.213 179.752 177.584 -0.075 0.000 1.176 88 A CA 1.789 53.848 52.037 0.036 0.000 0.631 88 A CB -1.013 18.015 19.000 0.046 0.000 0.814 88 A HN 0.493 nan 8.150 nan 0.000 0.446 89 L N -0.410 120.755 121.223 -0.097 0.000 2.017 89 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 89 L C 2.696 179.486 176.870 -0.132 0.000 1.073 89 L CA 1.995 56.781 54.840 -0.090 0.000 0.745 89 L CB -1.412 40.604 42.059 -0.072 0.000 0.894 89 L HN 0.468 nan 8.230 nan 0.000 0.432 90 R N -0.573 119.759 120.500 -0.281 0.000 2.082 90 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 90 R C 2.101 178.316 176.300 -0.142 0.000 1.136 90 R CA 1.313 57.228 56.100 -0.309 0.000 0.935 90 R CB -0.842 28.892 30.300 -0.943 0.000 0.842 90 R HN 0.158 nan 8.270 nan 0.000 0.430 91 L N 1.760 122.756 121.223 -0.379 0.000 2.189 91 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 91 L C 2.158 179.049 176.870 0.035 0.000 1.097 91 L CA 1.815 56.623 54.840 -0.054 0.000 0.764 91 L CB -0.410 41.572 42.059 -0.129 0.000 0.900 91 L HN -0.021 nan 8.230 nan 0.000 0.436 92 K N 0.265 120.658 120.400 -0.011 0.000 2.025 92 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 92 K C 2.217 178.834 176.600 0.028 0.000 1.049 92 K CA 1.952 58.246 56.287 0.011 0.000 0.933 92 K CB -0.378 32.120 32.500 -0.003 0.000 0.714 92 K HN 0.368 nan 8.250 nan 0.000 0.438 93 K N 0.095 120.516 120.400 0.034 0.000 1.991 93 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 93 K C 2.065 178.702 176.600 0.062 0.000 1.049 93 K CA 1.764 58.079 56.287 0.047 0.000 0.932 93 K CB -0.467 32.070 32.500 0.061 0.000 0.717 93 K HN 0.177 nan 8.250 nan 0.000 0.441 94 L N 1.130 122.419 121.223 0.111 0.000 2.129 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 94 L C 2.331 179.233 176.870 0.053 0.000 1.087 94 L CA 1.987 56.884 54.840 0.096 0.000 0.757 94 L CB -0.706 41.459 42.059 0.177 0.000 0.896 94 L HN 0.245 nan 8.230 nan 0.000 0.434 95 S N -1.331 114.402 115.700 0.055 0.000 2.414 95 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 95 S C 1.567 176.178 174.600 0.018 0.000 1.022 95 S CA 0.992 59.210 58.200 0.031 0.000 0.958 95 S CB -0.313 62.906 63.200 0.031 0.000 0.797 95 S HN 0.550 nan 8.310 nan 0.000 0.493 96 D N 1.125 121.537 120.400 0.020 0.000 2.264 96 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 96 D C 1.827 178.132 176.300 0.009 0.000 0.966 96 D CA 0.709 54.716 54.000 0.013 0.000 0.864 96 D CB -0.090 40.718 40.800 0.014 0.000 0.933 96 D HN 0.649 nan 8.370 nan 0.000 0.499 97 E N 0.149 120.355 120.200 0.010 0.000 2.038 97 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 97 E C 1.612 178.210 176.600 -0.004 0.000 0.967 97 E CA 0.154 56.555 56.400 0.002 0.000 0.816 97 E CB 0.049 29.749 29.700 0.001 0.000 0.784 97 E HN 0.150 nan 8.360 nan 0.000 0.456 98 L N 1.538 122.757 121.223 -0.006 0.000 2.675 98 L HA 0.048 4.388 4.340 -0.000 0.000 0.238 98 L C 2.283 179.147 176.870 -0.010 0.000 1.155 98 L CA 0.222 55.055 54.840 -0.012 0.000 0.881 98 L CB -0.414 41.635 42.059 -0.016 0.000 1.008 98 L HN 0.141 nan 8.230 nan 0.000 0.443 99 K N 1.620 122.017 120.400 -0.005 0.000 2.173 99 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 99 K C 1.959 178.554 176.600 -0.010 0.000 1.046 99 K CA 1.563 57.847 56.287 -0.006 0.000 0.929 99 K CB -0.185 32.314 32.500 -0.002 0.000 0.720 99 K HN 0.392 nan 8.250 nan 0.000 0.453 100 G N -0.407 108.387 108.800 -0.010 0.000 2.650 100 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 100 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 100 G C 0.671 175.562 174.900 -0.014 0.000 1.136 100 G CA 0.745 45.839 45.100 -0.011 0.000 0.789 100 G HN 0.364 nan 8.290 nan 0.000 0.536 101 D N -0.834 119.557 120.400 -0.016 0.000 2.403 101 D HA 0.153 4.793 4.640 -0.000 0.000 0.280 101 D C 0.569 176.854 176.300 -0.026 0.000 1.091 101 D CA 0.066 54.055 54.000 -0.020 0.000 0.884 101 D CB 0.858 41.648 40.800 -0.017 0.000 1.427 101 D HN 0.177 nan 8.370 nan 0.000 0.504 102 L N 1.230 122.437 121.223 -0.026 0.000 2.349 102 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 102 L C -0.057 176.793 176.870 -0.033 0.000 0.996 102 L CA -0.563 54.257 54.840 -0.034 0.000 0.825 102 L CB 2.405 44.445 42.059 -0.031 0.000 1.243 102 L HN -0.204 nan 8.230 nan 0.000 0.412 103 S N 4.709 120.381 115.700 -0.046 0.000 2.409 103 S HA 0.505 4.975 4.470 -0.000 0.000 0.308 103 S C -0.265 174.304 174.600 -0.052 0.000 1.080 103 S CA -0.470 57.704 58.200 -0.044 0.000 1.081 103 S CB -0.190 62.978 63.200 -0.055 0.000 1.009 103 S HN 0.420 nan 8.310 nan 0.000 0.502 104 I N 6.136 126.687 120.570 -0.031 0.000 2.331 104 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 104 I C -0.134 175.973 176.117 -0.018 0.000 0.998 104 I CA -0.499 60.787 61.300 -0.024 0.000 1.267 104 I CB 1.305 39.310 38.000 0.008 0.000 1.386 104 I HN 0.501 nan 8.210 nan 0.000 0.476 105 I N 6.345 126.896 120.570 -0.032 0.000 2.530 105 I HA 0.392 4.562 4.170 -0.000 0.000 0.297 105 I C -0.174 175.949 176.117 0.010 0.000 1.011 105 I CA -0.696 60.593 61.300 -0.019 0.000 1.107 105 I CB 2.173 40.147 38.000 -0.043 0.000 1.285 105 I HN 0.554 nan 8.210 nan 0.000 0.436 106 M N 4.970 124.585 119.600 0.026 0.000 2.342 106 M HA 0.432 4.912 4.480 -0.000 0.000 0.332 106 M C -0.485 175.842 176.300 0.044 0.000 1.166 106 M CA -0.443 54.890 55.300 0.054 0.000 1.086 106 M CB 1.008 33.648 32.600 0.066 0.000 1.541 106 M HN 0.455 nan 8.290 nan 0.000 0.462 107 R N 2.823 123.350 120.500 0.044 0.000 2.220 107 R HA 0.345 4.685 4.340 -0.000 0.000 0.340 107 R C -0.430 175.933 176.300 0.105 0.000 1.076 107 R CA -0.105 56.057 56.100 0.105 0.000 0.920 107 R CB 0.421 30.704 30.300 -0.027 0.000 1.062 107 R HN 0.730 nan 8.270 nan 0.000 0.469 108 A N 4.479 127.381 122.820 0.137 0.000 3.159 108 A HA 0.175 4.495 4.320 -0.000 0.000 0.301 108 A C -0.669 177.085 177.584 0.283 0.000 1.271 108 A CA -0.446 51.650 52.037 0.099 0.000 0.998 108 A CB 0.048 18.909 19.000 -0.231 0.000 1.101 108 A HN 0.555 nan 8.150 nan 0.000 0.610 109 Y N -0.348 120.000 120.300 0.080 0.000 2.497 109 Y HA 0.191 4.741 4.550 -0.000 0.000 0.334 109 Y C 1.170 177.154 175.900 0.140 0.000 1.199 109 Y CA 0.110 58.272 58.100 0.103 0.000 1.425 109 Y CB 0.698 39.206 38.460 0.080 0.000 1.291 109 Y HN 0.338 nan 8.280 nan 0.000 0.562 110 L N 2.258 123.617 121.223 0.227 0.000 2.693 110 L HA 0.249 4.589 4.340 -0.000 0.000 0.235 110 L C 0.182 177.047 176.870 -0.007 0.000 1.127 110 L CA 0.084 55.012 54.840 0.147 0.000 0.914 110 L CB -0.228 41.861 42.059 0.050 0.000 1.193 110 L HN 0.656 nan 8.230 nan 0.000 0.502 111 E N -0.550 119.677 120.200 0.045 0.000 2.417 111 E HA 0.309 4.659 4.350 -0.000 0.000 0.280 111 E C -1.675 174.958 176.600 0.056 0.000 1.112 111 E CA -0.929 55.418 56.400 -0.088 0.000 0.863 111 E CB 1.964 31.512 29.700 -0.253 0.000 1.346 111 E HN -0.221 nan 8.360 nan 0.000 0.443 112 K N 1.478 121.890 120.400 0.020 0.000 2.498 112 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 112 K C -2.528 174.079 176.600 0.012 0.000 0.933 112 K CA -1.454 54.868 56.287 0.058 0.000 0.806 112 K CB 1.481 34.044 32.500 0.105 0.000 1.301 112 K HN 0.479 nan 8.250 nan 0.000 0.432 120 K N 3.940 124.096 120.400 -0.407 0.000 2.437 120 K HA 0.554 4.873 4.320 -0.000 0.000 0.205 120 K C 0.545 176.698 176.600 -0.745 0.000 1.026 120 K CA 0.441 56.462 56.287 -0.444 0.000 1.153 120 K CB 0.570 32.927 32.500 -0.239 0.000 0.863 120 K HN 0.754 nan 8.250 nan 0.000 0.502 121 G N 0.720 108.553 108.800 -1.611 0.000 2.570 121 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 121 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 121 G C -0.208 174.067 174.900 -1.041 0.000 1.257 121 G CA -0.860 43.357 45.100 -1.472 0.000 0.846 121 G HN 0.075 nan 8.290 nan 0.000 0.627 122 L N 0.266 121.240 121.223 -0.414 0.000 2.362 122 L HA 0.213 4.553 4.340 -0.000 0.000 0.219 122 L C 2.375 179.226 176.870 -0.031 0.000 1.134 122 L CA 2.020 56.919 54.840 0.099 0.000 0.807 122 L CB -0.314 41.872 42.059 0.212 0.000 0.927 122 L HN 0.616 nan 8.230 nan 0.000 0.447 123 I N -0.789 119.693 120.570 -0.148 0.000 2.703 123 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 123 I C 2.007 178.041 176.117 -0.138 0.000 1.151 123 I CA 0.773 61.986 61.300 -0.146 0.000 1.470 123 I CB -0.552 37.341 38.000 -0.178 0.000 1.112 123 I HN 0.256 nan 8.210 nan 0.000 0.437 124 N N -0.129 118.465 118.700 -0.177 0.000 2.368 124 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 124 N C 0.031 175.490 175.510 -0.084 0.000 1.021 124 N CA 0.856 53.820 53.050 -0.143 0.000 0.888 124 N CB 0.273 38.652 38.487 -0.180 0.000 0.995 124 N HN 0.292 nan 8.380 nan 0.000 0.437 125 D N 0.782 121.145 120.400 -0.062 0.000 2.443 125 D HA 0.137 4.777 4.640 -0.000 0.000 0.281 125 D C -1.699 174.737 176.300 0.227 0.000 1.210 125 D CA -1.287 52.774 54.000 0.102 0.000 0.875 125 D CB 2.195 43.121 40.800 0.210 0.000 1.125 125 D HN 0.041 nan 8.370 nan 0.000 0.503 126 P HA -0.179 nan 4.420 nan 0.000 0.217 126 P C 0.346 177.737 177.300 0.152 0.000 1.148 126 P CA 1.480 64.654 63.100 0.122 0.000 0.834 126 P CB 0.419 32.148 31.700 0.050 0.000 0.783 127 D N -2.409 118.078 120.400 0.144 0.000 2.469 127 D HA 0.197 4.837 4.640 -0.000 0.000 0.213 127 D C -0.282 176.082 176.300 0.106 0.000 1.135 127 D CA -0.499 53.560 54.000 0.099 0.000 0.834 127 D CB -0.210 40.622 40.800 0.055 0.000 1.009 127 D HN -0.160 nan 8.370 nan 0.000 0.507 128 V N 1.862 121.911 119.914 0.225 0.000 3.699 128 V HA -0.206 3.914 4.120 -0.000 0.000 0.464 128 V C -0.341 175.825 176.094 0.119 0.000 0.681 128 V CA 0.830 63.251 62.300 0.201 0.000 1.940 128 V CB -2.306 29.438 31.823 -0.132 0.000 2.368 128 V HN 0.882 nan 8.190 nan 0.000 0.496 129 N N 0.668 119.457 118.700 0.149 0.000 3.698 129 N HA 0.043 4.783 4.740 -0.000 0.000 0.125 129 N C -0.043 175.514 175.510 0.077 0.000 0.925 129 N CA -0.250 52.852 53.050 0.087 0.000 3.056 129 N CB -0.389 38.131 38.487 0.056 0.000 1.281 129 N HN 0.589 nan 8.380 nan 0.000 0.799 130 N N -0.167 118.590 118.700 0.095 0.000 2.693 130 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 130 N C -1.169 174.364 175.510 0.039 0.000 1.033 130 N CA 1.860 54.945 53.050 0.059 0.000 0.747 130 N CB -0.863 37.650 38.487 0.043 0.000 0.964 130 N HN 0.568 nan 8.380 nan 0.000 0.540 131 T N -0.127 114.455 114.554 0.047 0.000 3.336 131 T HA 0.406 4.756 4.350 -0.000 0.000 0.384 131 T C 0.553 175.265 174.700 0.021 0.000 1.704 131 T CA -0.135 61.983 62.100 0.031 0.000 1.334 131 T CB -0.551 68.339 68.868 0.036 0.000 1.131 131 T HN 0.321 nan 8.240 nan 0.000 0.684 132 F N 1.911 121.863 119.950 0.003 0.000 2.623 132 F HA 0.423 4.950 4.527 -0.000 0.000 0.383 132 F C 0.917 176.708 175.800 -0.014 0.000 1.077 132 F CA -0.644 57.347 58.000 -0.015 0.000 1.268 132 F CB -0.260 38.724 39.000 -0.027 0.000 1.053 132 F HN 0.679 nan 8.300 nan 0.000 0.571 133 N N 2.529 121.215 118.700 -0.024 0.000 3.409 133 N HA 0.216 4.956 4.740 -0.000 0.000 0.169 133 N C 0.136 175.621 175.510 -0.043 0.000 1.443 133 N CA -0.369 52.667 53.050 -0.024 0.000 0.933 133 N CB -0.462 38.020 38.487 -0.008 0.000 1.669 133 N HN 0.331 nan 8.380 nan 0.000 0.640 134 I N 0.612 121.145 120.570 -0.063 0.000 2.248 134 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 134 I C 2.131 178.182 176.117 -0.109 0.000 1.107 134 I CA 1.005 62.246 61.300 -0.099 0.000 1.373 134 I CB -0.279 37.655 38.000 -0.111 0.000 1.055 134 I HN 0.494 nan 8.210 nan 0.000 0.418 135 N N 0.707 119.362 118.700 -0.075 0.000 2.069 135 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 135 N C 1.961 177.437 175.510 -0.055 0.000 1.031 135 N CA 1.399 54.410 53.050 -0.064 0.000 0.852 135 N CB -0.306 38.165 38.487 -0.027 0.000 1.018 135 N HN 0.449 nan 8.380 nan 0.000 0.423 136 K N 0.599 120.976 120.400 -0.037 0.000 2.211 136 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 136 K C 1.966 178.545 176.600 -0.035 0.000 1.050 136 K CA 1.121 57.394 56.287 -0.024 0.000 0.945 136 K CB -0.228 32.267 32.500 -0.007 0.000 0.732 136 K HN 0.122 nan 8.250 nan 0.000 0.451 137 G N 1.539 110.307 108.800 -0.053 0.000 2.421 137 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 137 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 137 G C 1.452 176.287 174.900 -0.109 0.000 1.171 137 G CA 0.666 45.726 45.100 -0.066 0.000 0.775 137 G HN 0.215 nan 8.290 nan 0.000 0.543 138 L N -0.015 121.114 121.223 -0.158 0.000 2.131 138 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 138 L C 3.152 179.947 176.870 -0.124 0.000 1.092 138 L CA 1.018 55.732 54.840 -0.210 0.000 0.759 138 L CB -0.390 41.467 42.059 -0.337 0.000 0.903 138 L HN 0.320 nan 8.230 nan 0.000 0.435 139 Q N -0.708 119.049 119.800 -0.072 0.000 2.079 139 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 139 Q C 2.443 178.421 176.000 -0.036 0.000 0.974 139 Q CA 1.687 57.470 55.803 -0.034 0.000 0.840 139 Q CB -0.061 28.669 28.738 -0.013 0.000 0.898 139 Q HN 0.439 nan 8.270 nan 0.000 0.430 140 S N 1.095 116.773 115.700 -0.036 0.000 2.348 140 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 140 S C 2.102 176.674 174.600 -0.046 0.000 1.033 140 S CA 0.975 59.165 58.200 -0.018 0.000 1.010 140 S CB -0.436 62.768 63.200 0.007 0.000 0.891 140 S HN 0.499 nan 8.310 nan 0.000 0.442 141 A N 2.278 125.030 122.820 -0.112 0.000 1.852 141 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 141 A C 2.115 179.490 177.584 -0.349 0.000 1.215 141 A CA 2.056 53.935 52.037 -0.263 0.000 0.641 141 A CB -0.857 17.931 19.000 -0.353 0.000 0.838 141 A HN 0.426 nan 8.150 nan 0.000 0.450 142 R N -1.155 119.187 120.500 -0.264 0.000 2.103 142 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 142 R C 2.486 178.778 176.300 -0.013 0.000 1.142 142 R CA 2.090 58.097 56.100 -0.156 0.000 0.960 142 R CB -0.288 29.984 30.300 -0.048 0.000 0.858 142 R HN 0.631 nan 8.270 nan 0.000 0.439 143 Q N 0.805 120.604 119.800 -0.001 0.000 2.030 143 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 143 Q C 1.982 178.032 176.000 0.084 0.000 0.986 143 Q CA 1.835 57.661 55.803 0.040 0.000 0.843 143 Q CB -0.542 28.211 28.738 0.025 0.000 0.904 143 Q HN 0.354 nan 8.270 nan 0.000 0.420 144 L N -0.354 120.927 121.223 0.097 0.000 1.956 144 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 144 L C 2.007 179.053 176.870 0.293 0.000 1.073 144 L CA 2.040 56.984 54.840 0.174 0.000 0.762 144 L CB -1.078 41.108 42.059 0.211 0.000 0.889 144 L HN 0.281 nan 8.230 nan 0.000 0.433 145 F N -0.542 119.423 119.950 0.024 0.000 2.115 145 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 145 F C 2.506 178.320 175.800 0.024 0.000 1.092 145 F CA 1.546 59.560 58.000 0.024 0.000 1.245 145 F CB -1.505 37.510 39.000 0.024 0.000 0.995 145 F HN -0.005 nan 8.300 nan 0.000 0.481 146 V N 0.273 120.323 119.914 0.227 0.000 2.307 146 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 146 V C 2.245 178.395 176.094 0.093 0.000 1.045 146 V CA 1.873 64.251 62.300 0.131 0.000 1.024 146 V CB -0.683 31.197 31.823 0.096 0.000 0.651 146 V HN 0.322 nan 8.190 nan 0.000 0.449 147 N N 0.478 119.232 118.700 0.090 0.000 2.069 147 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 147 N C 1.844 177.384 175.510 0.050 0.000 1.031 147 N CA 1.624 54.711 53.050 0.061 0.000 0.852 147 N CB -0.401 38.120 38.487 0.057 0.000 1.018 147 N HN 0.399 nan 8.380 nan 0.000 0.423 148 L N 0.761 122.018 121.223 0.056 0.000 1.988 148 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 148 L C 2.646 179.526 176.870 0.016 0.000 1.071 148 L CA 1.741 56.597 54.840 0.027 0.000 0.744 148 L CB -1.351 40.710 42.059 0.003 0.000 0.893 148 L HN 0.291 nan 8.230 nan 0.000 0.433 149 T N -3.179 111.385 114.554 0.017 0.000 2.977 149 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 149 T C 1.520 176.236 174.700 0.025 0.000 1.105 149 T CA 1.555 63.664 62.100 0.014 0.000 1.116 149 T CB -0.599 68.283 68.868 0.024 0.000 0.878 149 T HN 0.235 nan 8.240 nan 0.000 0.509 150 N N 1.873 120.592 118.700 0.032 0.000 2.331 150 N HA 0.020 4.760 4.740 -0.000 0.000 0.180 150 N C 1.470 176.993 175.510 0.022 0.000 1.019 150 N CA 0.920 53.987 53.050 0.030 0.000 0.881 150 N CB -0.493 38.014 38.487 0.034 0.000 0.972 150 N HN 0.818 nan 8.380 nan 0.000 0.435 151 I N -4.033 116.548 120.570 0.018 0.000 3.855 151 I HA 0.466 4.636 4.170 -0.000 0.000 0.327 151 I C 0.857 176.981 176.117 0.011 0.000 1.359 151 I CA 0.105 61.413 61.300 0.013 0.000 1.142 151 I CB -0.278 37.728 38.000 0.009 0.000 1.041 151 I HN 0.058 nan 8.210 nan 0.000 0.403 152 G N 2.079 110.887 108.800 0.013 0.000 2.143 152 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G C -0.323 174.582 174.900 0.009 0.000 0.991 152 G CA 0.311 45.418 45.100 0.012 0.000 0.689 152 G HN 0.458 nan 8.290 nan 0.000 0.522 153 L N 1.472 122.699 121.223 0.007 0.000 2.276 153 L HA 0.703 5.043 4.340 -0.000 0.000 0.286 153 L C -2.019 174.845 176.870 -0.009 0.000 1.024 153 L CA -2.572 52.271 54.840 0.004 0.000 0.826 153 L CB 1.169 43.235 42.059 0.010 0.000 1.211 153 L HN -0.120 nan 8.230 nan 0.000 0.422 154 P HA 0.276 nan 4.420 nan 0.000 0.270 154 P C -0.951 176.317 177.300 -0.053 0.000 1.223 154 P CA 0.021 63.105 63.100 -0.027 0.000 0.785 154 P CB 0.581 32.275 31.700 -0.010 0.000 0.923 155 I N -2.255 118.250 120.570 -0.109 0.000 2.934 155 I HA 0.902 5.072 4.170 -0.000 0.000 0.306 155 I C -0.373 175.649 176.117 -0.158 0.000 1.110 155 I CA -1.062 60.135 61.300 -0.172 0.000 1.019 155 I CB 2.569 40.342 38.000 -0.379 0.000 1.227 155 I HN 0.324 nan 8.210 nan 0.000 0.434 156 G N 1.487 110.247 108.800 -0.065 0.000 2.524 156 G HA2 0.660 4.620 3.960 -0.000 0.000 0.310 156 G HA3 0.660 4.620 3.960 -0.000 0.000 0.310 156 G C -1.648 173.224 174.900 -0.047 0.000 1.279 156 G CA -0.581 44.557 45.100 0.065 0.000 0.974 156 G HN 0.729 nan 8.290 nan 0.000 0.484 157 S N -0.605 114.951 115.700 -0.240 0.000 2.651 157 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 157 S C -1.194 173.060 174.600 -0.576 0.000 1.148 157 S CA -0.659 57.340 58.200 -0.335 0.000 0.837 157 S CB 2.006 65.153 63.200 -0.088 0.000 1.138 157 S HN 0.633 nan 8.310 nan 0.000 0.478 158 E N 2.006 121.743 120.200 -0.772 0.000 2.227 158 E HA 0.247 4.597 4.350 -0.000 0.000 0.282 158 E C -0.571 175.867 176.600 -0.270 0.000 1.015 158 E CA -0.567 55.472 56.400 -0.602 0.000 0.823 158 E CB 0.522 29.828 29.700 -0.657 0.000 1.081 158 E HN 0.481 nan 8.360 nan 0.000 0.396 159 M N 6.649 126.142 119.600 -0.178 0.000 2.775 159 M HA 0.034 4.514 4.480 -0.000 0.000 0.313 159 M C 0.587 176.902 176.300 0.025 0.000 1.429 159 M CA -0.082 55.188 55.300 -0.051 0.000 1.494 159 M CB -0.194 32.393 32.600 -0.021 0.000 1.274 159 M HN 0.594 nan 8.290 nan 0.000 0.491 160 L N 1.417 122.640 121.223 0.000 0.000 1.948 160 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 160 L C 0.952 177.895 176.870 0.122 0.000 1.074 160 L CA 1.871 56.737 54.840 0.044 0.000 0.753 160 L CB -1.593 40.454 42.059 -0.019 0.000 0.888 160 L HN 0.512 nan 8.230 nan 0.000 0.432 161 D N -2.621 117.785 120.400 0.010 0.000 2.666 161 D HA 0.222 4.862 4.640 -0.000 0.000 0.252 161 D C 0.706 176.933 176.300 -0.122 0.000 1.143 161 D CA 0.094 54.058 54.000 -0.060 0.000 1.096 161 D CB 0.277 41.059 40.800 -0.030 0.000 1.260 161 D HN 0.055 nan 8.370 nan 0.000 0.633 162 T N -2.897 111.588 114.554 -0.115 0.000 3.186 162 T HA 0.344 4.694 4.350 -0.000 0.000 0.257 162 T C 0.960 175.680 174.700 0.033 0.000 1.029 162 T CA -0.148 61.905 62.100 -0.079 0.000 0.916 162 T CB -0.669 68.142 68.868 -0.096 0.000 1.041 162 T HN 0.432 nan 8.240 nan 0.000 0.562 163 I N -0.275 120.326 120.570 0.051 0.000 3.739 163 I HA 0.085 4.255 4.170 -0.000 0.000 0.272 163 I C 2.368 178.609 176.117 0.207 0.000 1.167 163 I CA -0.060 61.317 61.300 0.128 0.000 1.386 163 I CB -0.135 37.945 38.000 0.133 0.000 1.490 163 I HN 0.115 nan 8.210 nan 0.000 0.452 164 S N 1.981 117.756 115.700 0.124 0.000 2.380 164 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 164 S C -0.691 174.012 174.600 0.172 0.000 1.043 164 S CA 1.902 60.168 58.200 0.110 0.000 1.038 164 S CB -1.379 61.815 63.200 -0.010 0.000 0.872 164 S HN 0.267 nan 8.310 nan 0.000 0.456 165 P HA -0.109 nan 4.420 nan 0.000 0.216 165 P C 1.554 178.938 177.300 0.140 0.000 1.150 165 P CA 0.972 64.157 63.100 0.141 0.000 0.837 165 P CB -0.060 31.705 31.700 0.108 0.000 0.786 166 Q N -1.829 118.036 119.800 0.109 0.000 2.226 166 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 166 Q C 1.685 177.644 176.000 -0.068 0.000 0.975 166 Q CA 1.491 57.290 55.803 -0.007 0.000 0.866 166 Q CB -0.599 28.080 28.738 -0.098 0.000 0.915 166 Q HN 0.470 nan 8.270 nan 0.000 0.440 167 Y N -0.888 119.413 120.300 0.002 0.000 2.544 167 Y HA 0.010 4.560 4.550 -0.000 0.000 0.286 167 Y C 1.664 177.548 175.900 -0.026 0.000 1.141 167 Y CA 0.568 58.656 58.100 -0.020 0.000 1.299 167 Y CB 0.452 38.879 38.460 -0.055 0.000 1.030 167 Y HN -0.002 nan 8.280 nan 0.000 0.543 168 L N -2.822 118.491 121.223 0.149 0.000 3.284 168 L HA 0.367 4.707 4.340 -0.000 0.000 0.294 168 L C 2.161 179.175 176.870 0.240 0.000 1.183 168 L CA 0.482 55.411 54.840 0.147 0.000 1.056 168 L CB -0.398 41.674 42.059 0.021 0.000 1.513 168 L HN -0.080 nan 8.230 nan 0.000 0.601 169 A N 1.678 124.636 122.820 0.230 0.000 1.940 169 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 169 A C 1.943 179.700 177.584 0.289 0.000 1.190 169 A CA 2.485 54.716 52.037 0.322 0.000 0.647 169 A CB -0.764 18.375 19.000 0.230 0.000 0.821 169 A HN 0.649 nan 8.150 nan 0.000 0.457 170 D N -0.227 120.283 120.400 0.183 0.000 2.311 170 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 170 D C 1.483 177.872 176.300 0.148 0.000 0.972 170 D CA 1.249 55.337 54.000 0.146 0.000 0.887 170 D CB -0.347 40.509 40.800 0.094 0.000 0.915 170 D HN 0.554 nan 8.370 nan 0.000 0.497 171 L N 0.154 121.481 121.223 0.174 0.000 2.701 171 L HA 0.170 4.510 4.340 -0.000 0.000 0.238 171 L C 0.473 177.374 176.870 0.052 0.000 1.106 171 L CA -0.178 54.746 54.840 0.140 0.000 0.898 171 L CB 1.044 43.234 42.059 0.217 0.000 1.188 171 L HN -0.196 nan 8.230 nan 0.000 0.508 172 V N -0.061 119.870 119.914 0.028 0.000 2.498 172 V HA 0.113 4.233 4.120 -0.000 0.000 0.279 172 V C 1.014 176.938 176.094 -0.283 0.000 1.048 172 V CA 0.286 62.441 62.300 -0.242 0.000 0.967 172 V CB 1.621 33.168 31.823 -0.460 0.000 0.988 172 V HN 0.182 nan 8.190 nan 0.000 0.473 173 S N 3.546 119.094 115.700 -0.252 0.000 2.497 173 S HA 0.276 4.746 4.470 -0.000 0.000 0.218 173 S C -0.114 174.458 174.600 -0.047 0.000 1.023 173 S CA 0.142 58.301 58.200 -0.068 0.000 0.913 173 S CB 0.251 63.458 63.200 0.011 0.000 0.800 173 S HN 0.620 nan 8.310 nan 0.000 0.505 174 F N 1.088 120.794 119.950 -0.407 0.000 2.591 174 F HA 0.691 5.218 4.527 -0.000 0.000 0.309 174 F C -0.540 175.001 175.800 -0.431 0.000 1.098 174 F CA -0.682 57.161 58.000 -0.261 0.000 0.937 174 F CB 1.272 40.239 39.000 -0.056 0.000 1.250 174 F HN -0.016 nan 8.300 nan 0.000 0.447 175 G N 2.890 110.883 108.800 -1.344 0.000 2.617 175 G HA2 0.746 4.706 3.960 -0.000 0.000 0.306 175 G HA3 0.746 4.706 3.960 -0.000 0.000 0.306 175 G C -2.111 172.066 174.900 -1.206 0.000 1.360 175 G CA -0.670 43.830 45.100 -1.000 0.000 0.983 175 G HN 1.040 nan 8.290 nan 0.000 0.496 176 A N 2.380 124.715 122.820 -0.808 0.000 2.356 176 A HA 0.700 5.020 4.320 -0.000 0.000 0.310 176 A C -0.495 176.886 177.584 -0.338 0.000 1.075 176 A CA -0.602 51.130 52.037 -0.509 0.000 0.746 176 A CB 1.023 19.951 19.000 -0.120 0.000 1.221 176 A HN 0.565 nan 8.150 nan 0.000 0.443 177 I N 2.864 123.230 120.570 -0.341 0.000 2.371 177 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 177 I C 1.347 177.414 176.117 -0.083 0.000 1.028 177 I CA 0.123 61.315 61.300 -0.180 0.000 1.345 177 I CB 0.459 38.399 38.000 -0.101 0.000 1.407 177 I HN 0.796 nan 8.210 nan 0.000 0.501 178 G N 4.228 112.975 108.800 -0.088 0.000 2.750 178 G HA2 0.227 4.187 3.960 -0.000 0.000 0.250 178 G HA3 0.227 4.187 3.960 -0.000 0.000 0.250 178 G C 0.958 175.835 174.900 -0.038 0.000 1.230 178 G CA 0.232 45.298 45.100 -0.057 0.000 0.883 178 G HN 0.796 nan 8.290 nan 0.000 0.573 179 A N 0.012 122.812 122.820 -0.033 0.000 2.014 179 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 179 A C 2.303 179.865 177.584 -0.037 0.000 1.163 179 A CA 1.089 53.117 52.037 -0.015 0.000 0.652 179 A CB -0.137 18.856 19.000 -0.012 0.000 0.808 179 A HN 0.619 nan 8.150 nan 0.000 0.449 180 R N -0.341 120.121 120.500 -0.064 0.000 2.313 180 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 180 R C 0.872 177.097 176.300 -0.126 0.000 0.958 180 R CA 1.180 57.234 56.100 -0.077 0.000 1.047 180 R CB -0.036 30.221 30.300 -0.071 0.000 0.955 180 R HN 0.656 nan 8.270 nan 0.000 0.481 181 T N -6.079 108.375 114.554 -0.167 0.000 3.041 181 T HA 0.079 4.429 4.350 -0.000 0.000 0.276 181 T C 1.514 176.120 174.700 -0.157 0.000 0.948 181 T CA -0.215 61.708 62.100 -0.294 0.000 0.885 181 T CB 0.476 68.909 68.868 -0.725 0.000 1.175 181 T HN -0.159 nan 8.240 nan 0.000 0.529 182 T N 2.819 117.345 114.554 -0.046 0.000 2.778 182 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 182 T C 1.626 176.271 174.700 -0.092 0.000 1.050 182 T CA 1.692 63.800 62.100 0.014 0.000 1.137 182 T CB -0.247 68.642 68.868 0.035 0.000 0.860 182 T HN 0.555 nan 8.240 nan 0.000 0.468 183 E N 0.687 120.839 120.200 -0.080 0.000 2.371 183 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 183 E C 0.929 177.489 176.600 -0.068 0.000 1.012 183 E CA -0.162 56.189 56.400 -0.083 0.000 0.860 183 E CB 0.150 29.813 29.700 -0.061 0.000 0.811 183 E HN 0.192 nan 8.360 nan 0.000 0.502 184 S N 1.140 116.812 115.700 -0.047 0.000 2.509 184 S HA -0.067 4.403 4.470 -0.000 0.000 0.287 184 S C 0.968 175.572 174.600 0.007 0.000 1.248 184 S CA -0.255 57.949 58.200 0.006 0.000 1.089 184 S CB 0.936 64.183 63.200 0.078 0.000 0.900 184 S HN 0.132 nan 8.310 nan 0.000 0.496 185 Q N 4.744 124.520 119.800 -0.039 0.000 2.077 185 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 185 Q C 1.733 177.650 176.000 -0.139 0.000 0.989 185 Q CA 2.175 57.920 55.803 -0.097 0.000 0.853 185 Q CB -0.532 28.155 28.738 -0.084 0.000 0.907 185 Q HN 0.806 nan 8.270 nan 0.000 0.418 186 L N -0.108 121.054 121.223 -0.102 0.000 2.081 186 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 186 L C 1.626 178.304 176.870 -0.320 0.000 1.080 186 L CA 2.200 56.911 54.840 -0.215 0.000 0.754 186 L CB -0.624 41.344 42.059 -0.153 0.000 0.893 186 L HN 0.409 nan 8.230 nan 0.000 0.433 187 H N -1.626 117.353 119.070 -0.151 0.000 2.535 187 H HA 0.123 4.679 4.556 -0.000 0.000 0.273 187 H C 2.222 177.528 175.328 -0.037 0.000 0.983 187 H CA 0.735 56.726 56.048 -0.095 0.000 1.238 187 H CB 0.089 29.843 29.762 -0.013 0.000 1.412 187 H HN 0.294 nan 8.280 nan 0.000 0.562 188 R N 0.458 120.961 120.500 0.005 0.000 2.062 188 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 188 R C 1.787 177.999 176.300 -0.146 0.000 1.125 188 R CA 1.276 57.366 56.100 -0.016 0.000 0.966 188 R CB 0.047 30.253 30.300 -0.156 0.000 0.861 188 R HN 0.466 nan 8.270 nan 0.000 0.433 189 E N 0.887 120.849 120.200 -0.395 0.000 2.077 189 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 189 E C 1.973 178.344 176.600 -0.381 0.000 0.989 189 E CA 0.942 57.050 56.400 -0.487 0.000 0.800 189 E CB -0.153 29.180 29.700 -0.612 0.000 0.746 189 E HN 0.115 nan 8.360 nan 0.000 0.452 190 L N 1.065 121.991 121.223 -0.496 0.000 2.079 190 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 190 L C 2.228 179.012 176.870 -0.142 0.000 1.081 190 L CA 1.970 56.578 54.840 -0.387 0.000 0.752 190 L CB -0.382 41.454 42.059 -0.372 0.000 0.896 190 L HN 0.051 nan 8.230 nan 0.000 0.433 191 A N -0.913 121.868 122.820 -0.065 0.000 1.968 191 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 191 A C 2.366 179.957 177.584 0.013 0.000 1.169 191 A CA 1.410 53.434 52.037 -0.022 0.000 0.638 191 A CB -1.047 18.010 19.000 0.094 0.000 0.812 191 A HN 0.650 nan 8.150 nan 0.000 0.446 192 S N -1.134 114.619 115.700 0.087 0.000 2.595 192 S HA 0.197 4.667 4.470 -0.000 0.000 0.235 192 S C 1.233 175.891 174.600 0.097 0.000 0.974 192 S CA 1.035 59.325 58.200 0.151 0.000 0.942 192 S CB -0.297 63.120 63.200 0.361 0.000 0.766 192 S HN 0.769 nan 8.310 nan 0.000 0.536 193 G N 0.170 108.996 108.800 0.044 0.000 3.651 193 G HA2 0.402 4.362 3.960 -0.000 0.000 0.267 193 G HA3 0.402 4.362 3.960 -0.000 0.000 0.267 193 G C 0.024 174.863 174.900 -0.101 0.000 1.009 193 G CA -0.480 44.633 45.100 0.022 0.000 0.866 193 G HN 0.407 nan 8.290 nan 0.000 0.488 194 L N 1.180 122.271 121.223 -0.220 0.000 2.418 194 L HA 0.252 4.592 4.340 -0.000 0.000 0.265 194 L C 1.058 177.585 176.870 -0.572 0.000 1.143 194 L CA -0.380 54.152 54.840 -0.513 0.000 0.809 194 L CB 1.588 43.174 42.059 -0.788 0.000 1.124 194 L HN -0.023 nan 8.230 nan 0.000 0.456 195 S N 1.873 117.160 115.700 -0.689 0.000 2.743 195 S HA 0.212 4.682 4.470 -0.000 0.000 0.230 195 S C -0.387 174.098 174.600 -0.191 0.000 0.950 195 S CA -0.101 57.899 58.200 -0.335 0.000 0.976 195 S CB -0.692 62.437 63.200 -0.117 0.000 0.779 195 S HN 0.455 nan 8.310 nan 0.000 0.487 196 F N -1.780 118.207 119.950 0.063 0.000 2.789 196 F HA 0.701 5.228 4.527 -0.000 0.000 0.319 196 F C -3.520 172.362 175.800 0.138 0.000 1.168 196 F CA -3.476 54.589 58.000 0.108 0.000 0.934 196 F CB -0.188 38.859 39.000 0.078 0.000 1.375 196 F HN -0.360 nan 8.300 nan 0.000 0.480 197 P HA 0.367 nan 4.420 nan 0.000 0.276 197 P C -1.084 176.435 177.300 0.365 0.000 1.230 197 P CA -0.232 63.170 63.100 0.504 0.000 0.776 197 P CB 1.350 33.404 31.700 0.590 0.000 0.888 198 V N 3.513 123.496 119.914 0.116 0.000 2.448 198 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 198 V C 0.664 176.354 176.094 -0.672 0.000 1.025 198 V CA -0.464 61.655 62.300 -0.301 0.000 0.859 198 V CB 1.728 33.330 31.823 -0.370 0.000 0.988 198 V HN 0.697 nan 8.190 nan 0.000 0.431 199 G N 3.646 111.938 108.800 -0.847 0.000 2.322 199 G HA2 0.612 4.572 3.960 -0.000 0.000 0.309 199 G HA3 0.612 4.572 3.960 -0.000 0.000 0.309 199 G C -1.082 173.435 174.900 -0.639 0.000 1.121 199 G CA -0.234 44.226 45.100 -1.067 0.000 0.886 199 G HN 0.396 nan 8.290 nan 0.000 0.447 200 F N 1.613 121.403 119.950 -0.266 0.000 2.415 200 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 200 F C 0.993 176.765 175.800 -0.047 0.000 1.119 200 F CA -0.553 57.378 58.000 -0.115 0.000 1.069 200 F CB 1.883 40.838 39.000 -0.075 0.000 1.124 200 F HN 0.187 nan 8.300 nan 0.000 0.472 201 K N 3.572 124.065 120.400 0.155 0.000 2.185 201 K HA 0.180 4.500 4.320 -0.000 0.000 0.271 201 K C 0.201 176.867 176.600 0.111 0.000 1.013 201 K CA -0.769 55.590 56.287 0.121 0.000 0.943 201 K CB 0.672 33.222 32.500 0.083 0.000 0.998 201 K HN 0.677 nan 8.250 nan 0.000 0.468 202 N N 0.381 119.141 118.700 0.100 0.000 2.415 202 N HA -0.012 4.728 4.740 -0.000 0.000 0.248 202 N C 0.267 175.808 175.510 0.051 0.000 1.271 202 N CA -0.388 52.706 53.050 0.074 0.000 0.913 202 N CB 0.336 38.870 38.487 0.078 0.000 1.129 202 N HN 0.564 nan 8.380 nan 0.000 0.444 203 G N -0.282 108.536 108.800 0.031 0.000 2.464 203 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.231 203 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.231 203 G C 1.271 176.186 174.900 0.025 0.000 1.267 203 G CA 0.203 45.313 45.100 0.017 0.000 0.863 203 G HN 0.758 nan 8.290 nan 0.000 0.559 204 T N -1.384 113.179 114.554 0.016 0.000 3.098 204 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 204 T C 1.067 175.782 174.700 0.025 0.000 1.145 204 T CA 1.277 63.389 62.100 0.021 0.000 1.092 204 T CB -0.012 68.862 68.868 0.010 0.000 0.908 204 T HN 0.636 nan 8.240 nan 0.000 0.526 205 D N 0.418 120.830 120.400 0.021 0.000 2.587 205 D HA 0.264 4.904 4.640 -0.000 0.000 0.233 205 D C 1.491 177.806 176.300 0.026 0.000 1.213 205 D CA 0.092 54.104 54.000 0.020 0.000 0.827 205 D CB -0.406 40.401 40.800 0.012 0.000 1.006 205 D HN 0.432 nan 8.370 nan 0.000 0.490 206 G N 1.313 110.134 108.800 0.035 0.000 2.270 206 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 206 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 206 G C 0.659 175.581 174.900 0.037 0.000 0.982 206 G CA 0.998 46.123 45.100 0.042 0.000 0.628 206 G HN 0.676 nan 8.290 nan 0.000 0.544 207 T N -1.365 113.205 114.554 0.028 0.000 2.913 207 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 207 T C 1.027 175.744 174.700 0.029 0.000 1.029 207 T CA 0.166 62.280 62.100 0.024 0.000 1.104 207 T CB 2.103 70.979 68.868 0.013 0.000 0.964 207 T HN 0.664 nan 8.240 nan 0.000 0.532 208 L N 1.303 122.544 121.223 0.030 0.000 2.693 208 L HA 0.359 4.699 4.340 -0.000 0.000 0.235 208 L C 1.471 178.355 176.870 0.023 0.000 1.127 208 L CA 0.517 55.379 54.840 0.037 0.000 0.914 208 L CB -0.693 41.395 42.059 0.047 0.000 1.193 208 L HN 0.600 nan 8.230 nan 0.000 0.502 209 N N -0.297 118.409 118.700 0.010 0.000 2.106 209 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 209 N C 1.939 177.434 175.510 -0.024 0.000 1.029 209 N CA 1.918 54.966 53.050 -0.004 0.000 0.848 209 N CB -0.590 37.893 38.487 -0.006 0.000 1.007 209 N HN 0.327 nan 8.380 nan 0.000 0.423 210 V N -1.343 118.552 119.914 -0.032 0.000 2.392 210 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 210 V C 2.086 178.116 176.094 -0.105 0.000 1.059 210 V CA 1.824 64.085 62.300 -0.065 0.000 1.051 210 V CB -1.309 30.482 31.823 -0.053 0.000 0.658 210 V HN 0.287 nan 8.190 nan 0.000 0.455 211 A N -0.056 122.730 122.820 -0.057 0.000 1.968 211 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 211 A C 2.327 179.865 177.584 -0.076 0.000 1.169 211 A CA 1.642 53.644 52.037 -0.059 0.000 0.638 211 A CB -0.603 18.435 19.000 0.064 0.000 0.812 211 A HN 0.421 nan 8.150 nan 0.000 0.446 212 V N 0.681 120.577 119.914 -0.030 0.000 2.453 212 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 212 V C 1.883 177.944 176.094 -0.056 0.000 1.048 212 V CA 2.128 64.424 62.300 -0.006 0.000 1.049 212 V CB -0.593 31.241 31.823 0.017 0.000 0.672 212 V HN 0.525 nan 8.190 nan 0.000 0.457 213 D N 0.368 120.709 120.400 -0.098 0.000 2.183 213 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 213 D C 2.207 178.378 176.300 -0.215 0.000 0.969 213 D CA 1.354 55.282 54.000 -0.119 0.000 0.842 213 D CB -0.069 40.668 40.800 -0.105 0.000 0.957 213 D HN 0.450 nan 8.370 nan 0.000 0.484 214 A N 0.816 123.398 122.820 -0.397 0.000 1.858 214 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 214 A C 2.550 179.760 177.584 -0.623 0.000 1.190 214 A CA 1.218 52.773 52.037 -0.803 0.000 0.617 214 A CB -1.010 16.974 19.000 -1.694 0.000 0.827 214 A HN 0.323 nan 8.150 nan 0.000 0.443 215 C N -0.697 118.393 119.300 -0.351 0.000 2.413 215 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 215 C C 2.946 177.985 174.990 0.082 0.000 1.248 215 C CA 1.160 60.219 59.018 0.068 0.000 1.742 215 C CB -1.190 26.651 27.740 0.169 0.000 2.017 215 C HN 0.596 nan 8.230 nan 0.000 0.481 216 Q N 0.835 120.649 119.800 0.023 0.000 2.030 216 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 216 Q C 2.584 178.650 176.000 0.109 0.000 0.986 216 Q CA 2.139 57.985 55.803 0.071 0.000 0.843 216 Q CB -0.947 27.801 28.738 0.016 0.000 0.904 216 Q HN 0.728 nan 8.270 nan 0.000 0.420 217 A N 1.319 124.151 122.820 0.020 0.000 1.858 217 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 217 A C 2.343 180.100 177.584 0.287 0.000 1.190 217 A CA 2.165 54.251 52.037 0.082 0.000 0.617 217 A CB -0.894 18.094 19.000 -0.021 0.000 0.827 217 A HN 0.391 nan 8.150 nan 0.000 0.443 218 A N -0.468 122.475 122.820 0.206 0.000 2.131 218 A HA 0.156 4.476 4.320 -0.000 0.000 0.220 218 A C 2.276 180.012 177.584 0.254 0.000 1.158 218 A CA 1.900 54.101 52.037 0.274 0.000 0.665 218 A CB -0.749 18.456 19.000 0.341 0.000 0.795 218 A HN 1.078 nan 8.150 nan 0.000 0.460 219 A N -1.113 121.856 122.820 0.249 0.000 2.016 219 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 219 A C 1.067 178.715 177.584 0.107 0.000 1.162 219 A CA 0.607 52.747 52.037 0.171 0.000 0.662 219 A CB -0.386 18.715 19.000 0.167 0.000 0.812 219 A HN 0.601 nan 8.150 nan 0.000 0.450 220 H N -0.722 118.357 119.070 0.016 0.000 2.534 220 H HA 0.468 5.024 4.556 -0.000 0.000 0.364 220 H C 0.479 175.665 175.328 -0.238 0.000 1.328 220 H CA 0.163 56.138 56.048 -0.121 0.000 1.415 220 H CB 0.633 30.281 29.762 -0.190 0.000 1.573 220 H HN 0.170 nan 8.280 nan 0.000 0.601 221 S N 0.775 116.378 115.700 -0.162 0.000 2.537 221 S HA 0.235 4.705 4.470 -0.000 0.000 0.275 221 S C -0.896 173.520 174.600 -0.307 0.000 1.272 221 S CA -0.580 57.538 58.200 -0.137 0.000 1.050 221 S CB -0.003 63.172 63.200 -0.041 0.000 0.961 221 S HN 0.525 nan 8.310 nan 0.000 0.496 222 H N 2.320 121.498 119.070 0.180 0.000 2.797 222 H HA 0.375 4.931 4.556 -0.000 0.000 0.372 222 H C -1.161 174.310 175.328 0.239 0.000 1.168 222 H CA -0.558 55.632 56.048 0.236 0.000 1.163 222 H CB 1.443 31.349 29.762 0.240 0.000 1.778 222 H HN 0.703 nan 8.280 nan 0.000 0.551 223 H N 1.502 120.742 119.070 0.282 0.000 2.792 223 H HA 0.247 4.803 4.556 -0.000 0.000 0.298 223 H C -0.831 174.620 175.328 0.204 0.000 1.042 223 H CA -0.422 55.708 56.048 0.136 0.000 1.300 223 H CB 0.058 29.863 29.762 0.071 0.000 1.431 223 H HN 0.381 nan 8.280 nan 0.000 0.496 224 F N -0.019 119.964 119.950 0.054 0.000 2.654 224 F HA 0.644 5.171 4.527 -0.000 0.000 0.334 224 F C -0.867 174.934 175.800 0.002 0.000 1.078 224 F CA -1.538 56.481 58.000 0.032 0.000 0.986 224 F CB 1.374 40.375 39.000 0.002 0.000 1.362 224 F HN 0.065 nan 8.300 nan 0.000 0.498 225 M N 2.027 121.754 119.600 0.212 0.000 2.080 225 M HA 0.552 5.032 4.480 -0.000 0.000 0.350 225 M C 0.045 176.445 176.300 0.167 0.000 1.173 225 M CA -0.124 55.221 55.300 0.074 0.000 1.052 225 M CB 0.966 33.614 32.600 0.080 0.000 1.577 225 M HN 0.981 nan 8.290 nan 0.000 0.455 226 G N 1.786 110.591 108.800 0.008 0.000 3.176 226 G HA2 0.769 4.729 3.960 -0.000 0.000 0.272 226 G HA3 0.769 4.729 3.960 -0.000 0.000 0.272 226 G C -1.311 173.601 174.900 0.020 0.000 1.349 226 G CA -0.616 44.544 45.100 0.100 0.000 0.953 226 G HN 0.628 nan 8.290 nan 0.000 0.559 227 V N -1.097 118.837 119.914 0.033 0.000 2.628 227 V HA 0.836 4.956 4.120 -0.000 0.000 0.306 227 V C 0.458 176.538 176.094 -0.023 0.000 1.045 227 V CA 0.163 62.469 62.300 0.010 0.000 0.905 227 V CB 1.078 32.924 31.823 0.039 0.000 0.997 227 V HN 1.231 nan 8.190 nan 0.000 0.436 228 T N 1.469 116.003 114.554 -0.034 0.000 2.732 228 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 228 T C 0.925 175.582 174.700 -0.071 0.000 0.993 228 T CA -0.406 61.659 62.100 -0.059 0.000 0.966 228 T CB 0.589 69.427 68.868 -0.049 0.000 1.047 228 T HN 0.704 nan 8.240 nan 0.000 0.527 229 K N -0.209 120.123 120.400 -0.113 0.000 2.360 229 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 229 K C 1.210 177.789 176.600 -0.034 0.000 1.046 229 K CA 1.206 57.408 56.287 -0.142 0.000 0.945 229 K CB -0.431 31.956 32.500 -0.188 0.000 0.750 229 K HN 0.734 nan 8.250 nan 0.000 0.464 230 H N -0.647 118.371 119.070 -0.087 0.000 2.524 230 H HA 0.119 4.675 4.556 -0.000 0.000 0.299 230 H C 0.624 175.924 175.328 -0.047 0.000 1.074 230 H CA -0.096 55.914 56.048 -0.063 0.000 1.115 230 H CB 0.285 30.018 29.762 -0.047 0.000 1.522 230 H HN 0.324 nan 8.280 nan 0.000 0.543 231 G N 1.158 109.990 108.800 0.054 0.000 2.233 231 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.270 231 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.270 231 G C 0.053 174.974 174.900 0.035 0.000 1.011 231 G CA 0.598 45.722 45.100 0.040 0.000 0.762 231 G HN 0.258 nan 8.290 nan 0.000 0.511 232 V N 0.238 120.172 119.914 0.032 0.000 2.513 232 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 232 V C 0.813 176.911 176.094 0.006 0.000 1.035 232 V CA -0.572 61.738 62.300 0.018 0.000 0.889 232 V CB 1.762 33.597 31.823 0.020 0.000 0.988 232 V HN 1.020 nan 8.190 nan 0.000 0.440 233 A N 3.531 126.353 122.820 0.004 0.000 2.488 233 A HA 0.751 5.071 4.320 -0.000 0.000 0.249 233 A C 0.294 177.867 177.584 -0.019 0.000 1.083 233 A CA 0.526 52.563 52.037 -0.000 0.000 0.768 233 A CB 0.059 19.063 19.000 0.007 0.000 1.017 233 A HN 1.589 nan 8.150 nan 0.000 0.496 234 A N 2.349 125.145 122.820 -0.041 0.000 2.606 234 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 234 A C -0.558 176.960 177.584 -0.111 0.000 1.082 234 A CA -0.652 51.345 52.037 -0.066 0.000 0.685 234 A CB 0.689 19.643 19.000 -0.077 0.000 1.284 234 A HN 0.762 nan 8.150 nan 0.000 0.408 235 I N 2.589 123.094 120.570 -0.108 0.000 2.389 235 I HA 0.142 4.312 4.170 -0.000 0.000 0.295 235 I C 0.223 176.171 176.117 -0.282 0.000 1.117 235 I CA 0.346 61.559 61.300 -0.145 0.000 1.317 235 I CB 0.315 38.281 38.000 -0.056 0.000 1.431 235 I HN 0.561 nan 8.210 nan 0.000 0.521 236 T N 4.446 118.704 114.554 -0.494 0.000 2.909 236 T HA 0.297 4.647 4.350 -0.000 0.000 0.289 236 T C 0.254 174.532 174.700 -0.704 0.000 1.005 236 T CA -0.293 61.407 62.100 -0.667 0.000 1.084 236 T CB 1.086 69.305 68.868 -1.083 0.000 0.975 236 T HN 0.471 nan 8.240 nan 0.000 0.509 237 T N 2.796 117.031 114.554 -0.531 0.000 2.881 237 T HA 0.523 4.873 4.350 -0.000 0.000 0.291 237 T C 0.247 174.815 174.700 -0.221 0.000 0.990 237 T CA -0.893 60.907 62.100 -0.500 0.000 0.976 237 T CB 1.192 69.712 68.868 -0.581 0.000 0.970 237 T HN 0.774 nan 8.240 nan 0.000 0.438 238 T N 0.383 114.900 114.554 -0.062 0.000 2.934 238 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 238 T C 1.134 175.840 174.700 0.010 0.000 1.005 238 T CA -0.921 61.197 62.100 0.029 0.000 1.041 238 T CB 2.143 71.119 68.868 0.180 0.000 1.042 238 T HN 0.471 nan 8.240 nan 0.000 0.505 239 K N 0.524 120.922 120.400 -0.004 0.000 2.186 239 K HA 0.344 4.663 4.320 -0.000 0.000 0.202 239 K C 0.786 177.373 176.600 -0.021 0.000 1.052 239 K CA 0.721 56.994 56.287 -0.023 0.000 0.965 239 K CB -0.398 32.079 32.500 -0.038 0.000 0.746 239 K HN 1.134 nan 8.250 nan 0.000 0.457 240 G N 1.022 109.827 108.800 0.008 0.000 2.885 240 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 240 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 240 G C -1.707 173.190 174.900 -0.005 0.000 1.216 240 G CA -0.815 44.300 45.100 0.024 0.000 0.790 240 G HN 0.220 nan 8.290 nan 0.000 0.631 241 N N 0.965 119.683 118.700 0.029 0.000 2.424 241 N HA 0.374 5.114 4.740 -0.000 0.000 0.271 241 N C 1.092 176.610 175.510 0.013 0.000 0.985 241 N CA -0.374 52.667 53.050 -0.015 0.000 0.921 241 N CB 1.452 39.948 38.487 0.015 0.000 1.149 241 N HN 0.710 nan 8.380 nan 0.000 0.492 242 E N 2.892 123.037 120.200 -0.091 0.000 2.463 242 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 242 E C -0.462 176.254 176.600 0.193 0.000 1.041 242 E CA 0.341 56.748 56.400 0.011 0.000 0.879 242 E CB -0.481 29.201 29.700 -0.030 0.000 0.997 242 E HN 0.656 nan 8.360 nan 0.000 0.478 243 H N 0.041 119.202 119.070 0.151 0.000 2.507 243 H HA 0.349 4.905 4.556 -0.000 0.000 0.271 243 H C -0.698 174.810 175.328 0.300 0.000 1.224 243 H CA -0.767 55.408 56.048 0.211 0.000 1.000 243 H CB 0.134 30.011 29.762 0.191 0.000 1.663 243 H HN 0.068 nan 8.280 nan 0.000 0.548 244 C N 2.355 121.886 119.300 0.384 0.000 2.281 244 C HA 0.389 4.849 4.460 -0.000 0.000 0.325 244 C C 0.001 175.237 174.990 0.410 0.000 1.282 244 C CA -0.839 58.371 59.018 0.320 0.000 1.640 244 C CB -1.354 26.585 27.740 0.333 0.000 2.288 244 C HN 0.550 nan 8.230 nan 0.000 0.507 245 F N 1.623 121.712 119.950 0.232 0.000 2.639 245 F HA 0.895 5.422 4.527 -0.000 0.000 0.339 245 F C -0.578 175.366 175.800 0.239 0.000 1.071 245 F CA -1.519 56.607 58.000 0.210 0.000 0.994 245 F CB 0.151 39.249 39.000 0.164 0.000 1.341 245 F HN 0.180 nan 8.300 nan 0.000 0.498 246 V N 2.317 122.466 119.914 0.392 0.000 2.539 246 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 246 V C -0.004 176.273 176.094 0.305 0.000 1.045 246 V CA -0.688 61.771 62.300 0.266 0.000 0.945 246 V CB 1.475 33.426 31.823 0.215 0.000 0.993 246 V HN 0.602 nan 8.190 nan 0.000 0.464 247 I N 5.192 125.891 120.570 0.215 0.000 2.433 247 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 247 I C -0.629 175.599 176.117 0.185 0.000 1.001 247 I CA -0.515 60.921 61.300 0.226 0.000 1.119 247 I CB 1.759 39.878 38.000 0.199 0.000 1.289 247 I HN 0.319 nan 8.210 nan 0.000 0.438 248 L N 6.892 128.228 121.223 0.189 0.000 2.264 248 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 248 L C 0.274 177.258 176.870 0.190 0.000 1.044 248 L CA -0.476 54.468 54.840 0.173 0.000 0.807 248 L CB 0.769 42.930 42.059 0.171 0.000 1.192 248 L HN 0.683 nan 8.230 nan 0.000 0.425 249 R N 1.411 122.016 120.500 0.174 0.000 2.616 249 R HA 0.492 4.832 4.340 -0.000 0.000 0.427 249 R C 0.345 176.748 176.300 0.172 0.000 1.030 249 R CA -0.119 56.097 56.100 0.194 0.000 1.133 249 R CB 0.193 30.611 30.300 0.197 0.000 1.444 249 R HN 0.634 nan 8.270 nan 0.000 0.578 250 G N -0.770 108.124 108.800 0.156 0.000 2.698 250 G HA2 0.197 4.157 3.960 -0.000 0.000 0.233 250 G HA3 0.197 4.157 3.960 -0.000 0.000 0.233 250 G C 0.196 175.157 174.900 0.102 0.000 1.352 250 G CA -0.096 45.085 45.100 0.134 0.000 0.879 250 G HN 1.068 nan 8.290 nan 0.000 0.567 251 G N -2.421 106.431 108.800 0.086 0.000 2.455 251 G HA2 0.516 4.476 3.960 -0.000 0.000 0.223 251 G HA3 0.516 4.476 3.960 -0.000 0.000 0.223 251 G C 0.536 175.468 174.900 0.053 0.000 1.226 251 G CA 0.745 45.884 45.100 0.065 0.000 0.948 251 G HN 0.843 nan 8.290 nan 0.000 0.478 252 K N 0.111 120.536 120.400 0.041 0.000 2.137 252 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 252 K C 2.135 178.753 176.600 0.030 0.000 1.052 252 K CA 0.777 57.084 56.287 0.033 0.000 0.961 252 K CB -0.117 32.398 32.500 0.025 0.000 0.741 252 K HN 0.399 nan 8.250 nan 0.000 0.452 253 K N 0.707 121.125 120.400 0.029 0.000 2.585 253 K HA -0.076 4.244 4.320 -0.000 0.000 0.194 253 K C 0.073 176.689 176.600 0.026 0.000 1.037 253 K CA 0.693 56.994 56.287 0.024 0.000 0.964 253 K CB 0.012 32.525 32.500 0.022 0.000 0.787 253 K HN 0.312 nan 8.250 nan 0.000 0.488 254 G N 0.232 109.054 108.800 0.037 0.000 2.515 254 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 254 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 254 G C -0.366 174.572 174.900 0.063 0.000 1.274 254 G CA -0.494 44.632 45.100 0.043 0.000 0.874 254 G HN 0.213 nan 8.290 nan 0.000 0.631 255 T N -1.499 113.110 114.554 0.091 0.000 2.906 255 T HA 0.405 4.755 4.350 -0.000 0.000 0.320 255 T C 0.936 175.683 174.700 0.078 0.000 1.088 255 T CA 0.750 62.945 62.100 0.158 0.000 1.120 255 T CB 1.005 70.068 68.868 0.325 0.000 1.000 255 T HN 1.891 nan 8.240 nan 0.000 0.550 256 N N 0.057 118.831 118.700 0.123 0.000 2.451 256 N HA 0.100 4.840 4.740 -0.000 0.000 0.271 256 N C 0.145 175.684 175.510 0.049 0.000 1.410 256 N CA -0.788 52.285 53.050 0.037 0.000 0.884 256 N CB -0.476 38.052 38.487 0.069 0.000 1.332 256 N HN 0.880 nan 8.380 nan 0.000 0.498 257 Y N -0.786 119.546 120.300 0.053 0.000 2.497 257 Y HA 0.325 4.875 4.550 -0.000 0.000 0.265 257 Y C 0.003 175.928 175.900 0.041 0.000 1.111 257 Y CA -0.984 57.154 58.100 0.063 0.000 1.288 257 Y CB -0.393 38.105 38.460 0.062 0.000 1.082 257 Y HN 0.039 nan 8.280 nan 0.000 0.536 258 D N 1.252 121.116 120.400 -0.893 0.000 2.368 258 D HA 0.251 4.890 4.640 -0.000 0.000 0.240 258 D C 1.599 177.774 176.300 -0.207 0.000 1.169 258 D CA 0.344 54.015 54.000 -0.548 0.000 0.906 258 D CB 1.374 41.843 40.800 -0.551 0.000 1.187 258 D HN 0.274 nan 8.370 nan 0.000 0.435 259 A N 1.965 124.715 122.820 -0.116 0.000 1.869 259 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 259 A C 2.025 179.578 177.584 -0.052 0.000 1.203 259 A CA 2.277 54.282 52.037 -0.053 0.000 0.638 259 A CB -1.081 17.900 19.000 -0.033 0.000 0.831 259 A HN 0.772 nan 8.150 nan 0.000 0.450 260 K N -0.368 119.993 120.400 -0.065 0.000 2.228 260 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 260 K C 2.143 178.717 176.600 -0.044 0.000 1.045 260 K CA 1.697 57.955 56.287 -0.048 0.000 0.931 260 K CB -0.163 32.305 32.500 -0.052 0.000 0.727 260 K HN 0.482 nan 8.250 nan 0.000 0.458 261 S N -0.398 115.263 115.700 -0.066 0.000 2.377 261 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 261 S C 1.758 176.353 174.600 -0.009 0.000 1.030 261 S CA 0.985 59.159 58.200 -0.044 0.000 0.970 261 S CB 0.058 63.213 63.200 -0.076 0.000 0.830 261 S HN 0.104 nan 8.310 nan 0.000 0.473 262 V N 2.109 122.020 119.914 -0.006 0.000 2.720 262 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 262 V C 2.462 178.568 176.094 0.020 0.000 1.082 262 V CA 1.496 63.809 62.300 0.022 0.000 1.101 262 V CB -1.095 30.744 31.823 0.028 0.000 0.693 262 V HN 0.513 nan 8.190 nan 0.000 0.479 263 A N 0.274 123.098 122.820 0.007 0.000 1.872 263 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 263 A C 2.145 179.737 177.584 0.013 0.000 1.187 263 A CA 1.512 53.554 52.037 0.009 0.000 0.614 263 A CB -0.392 18.609 19.000 0.001 0.000 0.826 263 A HN 0.610 nan 8.150 nan 0.000 0.442 264 E N 0.376 120.582 120.200 0.010 0.000 2.118 264 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 264 E C 2.205 178.819 176.600 0.023 0.000 0.992 264 E CA 0.932 57.340 56.400 0.013 0.000 0.804 264 E CB -0.377 29.329 29.700 0.010 0.000 0.741 264 E HN 0.606 nan 8.360 nan 0.000 0.458 265 A N 2.326 125.164 122.820 0.030 0.000 1.828 265 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 265 A C 2.013 179.625 177.584 0.045 0.000 1.203 265 A CA 1.681 53.744 52.037 0.044 0.000 0.614 265 A CB -0.485 18.548 19.000 0.055 0.000 0.844 265 A HN 0.054 nan 8.150 nan 0.000 0.445 266 K N -0.175 120.251 120.400 0.043 0.000 2.293 266 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 266 K C 1.657 178.279 176.600 0.036 0.000 1.045 266 K CA 1.048 57.360 56.287 0.041 0.000 0.933 266 K CB -0.328 32.193 32.500 0.034 0.000 0.736 266 K HN 0.473 nan 8.250 nan 0.000 0.463 267 A N 0.398 123.236 122.820 0.030 0.000 2.251 267 A HA -0.008 4.312 4.320 -0.000 0.000 0.209 267 A C 1.478 179.078 177.584 0.027 0.000 1.187 267 A CA 0.387 52.440 52.037 0.026 0.000 0.823 267 A CB 0.124 19.136 19.000 0.020 0.000 0.846 267 A HN 0.258 nan 8.150 nan 0.000 0.486 268 Q N -0.806 119.014 119.800 0.033 0.000 2.322 268 Q HA 0.306 4.646 4.340 -0.000 0.000 0.250 268 Q C -0.281 175.744 176.000 0.041 0.000 0.853 268 Q CA -0.208 55.615 55.803 0.033 0.000 0.951 268 Q CB 0.312 29.070 28.738 0.033 0.000 1.114 268 Q HN 0.539 nan 8.270 nan 0.000 0.523 269 L N 3.787 125.040 121.223 0.051 0.000 2.534 269 L HA 0.139 4.479 4.340 -0.000 0.000 0.271 269 L C -2.113 174.790 176.870 0.054 0.000 1.178 269 L CA -1.398 53.479 54.840 0.062 0.000 0.907 269 L CB -0.379 41.724 42.059 0.072 0.000 1.164 269 L HN -0.113 nan 8.230 nan 0.000 0.482 270 P HA 0.070 nan 4.420 nan 0.000 0.272 270 P C -0.474 176.858 177.300 0.053 0.000 1.240 270 P CA -0.530 62.601 63.100 0.051 0.000 0.791 270 P CB 0.558 32.291 31.700 0.054 0.000 0.978 271 A N 1.791 124.638 122.820 0.046 0.000 2.532 271 A HA 0.350 4.670 4.320 -0.000 0.000 0.269 271 A C 1.368 178.983 177.584 0.051 0.000 1.079 271 A CA 0.909 52.972 52.037 0.043 0.000 0.800 271 A CB -1.947 17.075 19.000 0.037 0.000 1.000 271 A HN 0.885 nan 8.150 nan 0.000 0.522 272 G N 2.156 110.988 108.800 0.054 0.000 2.148 272 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.203 272 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.203 272 G C 0.365 175.315 174.900 0.083 0.000 0.993 272 G CA 0.121 45.259 45.100 0.063 0.000 0.661 272 G HN 1.066 nan 8.290 nan 0.000 0.518 273 S N 0.691 116.443 115.700 0.086 0.000 2.593 273 S HA 0.485 4.955 4.470 -0.000 0.000 0.269 273 S C 0.907 175.574 174.600 0.112 0.000 1.334 273 S CA -0.390 57.876 58.200 0.111 0.000 1.015 273 S CB 0.742 64.007 63.200 0.107 0.000 0.912 273 S HN 0.474 nan 8.310 nan 0.000 0.541 274 N N 0.424 119.213 118.700 0.147 0.000 2.443 274 N HA 0.381 5.121 4.740 -0.000 0.000 0.294 274 N C 0.309 175.876 175.510 0.095 0.000 1.289 274 N CA -0.295 52.826 53.050 0.119 0.000 0.966 274 N CB -0.070 38.513 38.487 0.160 0.000 1.122 274 N HN 0.671 nan 8.380 nan 0.000 0.569 275 G N 0.039 108.856 108.800 0.028 0.000 2.332 275 G HA2 0.489 4.449 3.960 -0.000 0.000 0.310 275 G HA3 0.489 4.449 3.960 -0.000 0.000 0.310 275 G C 0.149 175.065 174.900 0.026 0.000 1.123 275 G CA -0.530 44.577 45.100 0.011 0.000 0.873 275 G HN 0.353 nan 8.290 nan 0.000 0.460 276 L N 1.154 122.430 121.223 0.088 0.000 2.605 276 L HA 0.003 4.343 4.340 -0.000 0.000 0.296 276 L C 0.762 177.701 176.870 0.115 0.000 1.255 276 L CA 0.646 55.570 54.840 0.140 0.000 0.879 276 L CB 0.324 42.451 42.059 0.115 0.000 1.124 276 L HN 0.478 nan 8.230 nan 0.000 0.507 277 M N 3.611 123.343 119.600 0.220 0.000 2.535 277 M HA 0.606 5.086 4.480 -0.000 0.000 0.314 277 M C -1.196 175.212 176.300 0.179 0.000 1.153 277 M CA -0.428 54.981 55.300 0.182 0.000 0.924 277 M CB 1.920 34.742 32.600 0.369 0.000 1.710 277 M HN 0.414 nan 8.290 nan 0.000 0.451 278 I N 2.544 123.190 120.570 0.126 0.000 2.465 278 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 278 I C -1.071 175.132 176.117 0.143 0.000 1.014 278 I CA -0.685 60.719 61.300 0.174 0.000 1.093 278 I CB 1.893 40.036 38.000 0.239 0.000 1.267 278 I HN 0.586 nan 8.210 nan 0.000 0.431 279 D N 5.140 125.663 120.400 0.206 0.000 2.280 279 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 279 D C 0.184 176.654 176.300 0.285 0.000 1.129 279 D CA 0.023 54.144 54.000 0.201 0.000 0.848 279 D CB 0.839 41.791 40.800 0.253 0.000 1.107 279 D HN 0.272 nan 8.370 nan 0.000 0.471 280 Y N 1.539 121.833 120.300 -0.010 0.000 2.529 280 Y HA 0.076 4.626 4.550 -0.000 0.000 0.290 280 Y C 1.065 176.891 175.900 -0.124 0.000 1.177 280 Y CA -0.307 57.745 58.100 -0.081 0.000 1.305 280 Y CB -0.479 37.938 38.460 -0.072 0.000 1.047 280 Y HN 0.251 nan 8.280 nan 0.000 0.522 281 S N -2.980 112.718 115.700 -0.003 0.000 2.911 281 S HA 0.614 5.084 4.470 -0.000 0.000 0.319 281 S C -0.498 173.990 174.600 -0.188 0.000 1.154 281 S CA -0.345 57.727 58.200 -0.213 0.000 0.857 281 S CB 2.375 65.285 63.200 -0.483 0.000 1.279 281 S HN 0.406 nan 8.310 nan 0.000 0.593 282 H N -0.141 118.965 119.070 0.059 0.000 1.452 282 H HA -0.200 4.356 4.556 -0.000 0.000 0.090 282 H C 1.589 176.952 175.328 0.057 0.000 0.642 282 H CA 0.940 57.023 56.048 0.057 0.000 1.901 282 H CB -1.684 28.114 29.762 0.061 0.000 2.257 282 H HN 0.991 nan 8.280 nan 0.000 0.961 283 G N -0.179 108.754 108.800 0.221 0.000 2.499 283 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 283 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 283 G C 1.177 176.149 174.900 0.120 0.000 1.109 283 G CA 1.563 46.747 45.100 0.140 0.000 0.749 283 G HN 0.516 nan 8.290 nan 0.000 0.568 284 N N -0.285 118.485 118.700 0.116 0.000 2.388 284 N HA 0.038 4.777 4.740 -0.000 0.000 0.176 284 N C 2.179 177.674 175.510 -0.026 0.000 1.062 284 N CA 0.535 53.630 53.050 0.075 0.000 0.895 284 N CB 0.158 38.696 38.487 0.085 0.000 1.018 284 N HN 0.166 nan 8.380 nan 0.000 0.456 285 S N 0.682 116.370 115.700 -0.020 0.000 2.402 285 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 285 S C 0.320 174.899 174.600 -0.036 0.000 1.021 285 S CA 0.407 58.574 58.200 -0.055 0.000 0.974 285 S CB -0.281 62.889 63.200 -0.050 0.000 0.800 285 S HN 0.428 nan 8.310 nan 0.000 0.484 286 N N -0.008 118.695 118.700 0.005 0.000 2.780 286 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 286 N C -0.630 174.883 175.510 0.006 0.000 1.076 286 N CA 0.310 53.367 53.050 0.011 0.000 0.688 286 N CB -0.539 37.946 38.487 -0.003 0.000 0.957 286 N HN 0.145 nan 8.380 nan 0.000 0.551 287 K N -0.929 119.487 120.400 0.026 0.000 3.104 287 K HA -0.224 4.096 4.320 -0.000 0.000 0.285 287 K C -0.849 175.762 176.600 0.019 0.000 1.136 287 K CA 1.589 57.899 56.287 0.037 0.000 0.842 287 K CB -0.858 31.662 32.500 0.034 0.000 1.217 287 K HN 0.596 nan 8.250 nan 0.000 0.467 288 D N -0.296 120.089 120.400 -0.024 0.000 2.378 288 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 288 D C 0.749 176.955 176.300 -0.157 0.000 1.229 288 D CA -0.785 53.138 54.000 -0.128 0.000 0.914 288 D CB -0.116 40.588 40.800 -0.159 0.000 1.140 288 D HN 0.008 nan 8.370 nan 0.000 0.516 289 F N 2.080 122.006 119.950 -0.040 0.000 2.481 289 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 289 F C 1.312 177.085 175.800 -0.045 0.000 1.095 289 F CA 0.695 58.667 58.000 -0.048 0.000 1.465 289 F CB -0.320 38.660 39.000 -0.034 0.000 1.098 289 F HN 0.135 nan 8.300 nan 0.000 0.585 290 R N 0.488 120.644 120.500 -0.573 0.000 2.246 290 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 290 R C 1.416 177.590 176.300 -0.209 0.000 0.984 290 R CA 0.756 56.621 56.100 -0.392 0.000 1.015 290 R CB -0.509 29.469 30.300 -0.537 0.000 0.930 290 R HN 0.456 nan 8.270 nan 0.000 0.475 291 N N 0.825 119.406 118.700 -0.199 0.000 2.550 291 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 291 N C 1.238 176.625 175.510 -0.205 0.000 1.110 291 N CA 0.254 53.197 53.050 -0.178 0.000 0.912 291 N CB 0.167 38.559 38.487 -0.159 0.000 0.968 291 N HN 0.323 nan 8.380 nan 0.000 0.448 292 Q N 0.783 120.493 119.800 -0.151 0.000 1.975 292 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 292 Q C -0.758 175.078 176.000 -0.272 0.000 0.990 292 Q CA 1.386 57.085 55.803 -0.173 0.000 0.845 292 Q CB -1.118 27.617 28.738 -0.005 0.000 0.913 292 Q HN 0.324 nan 8.270 nan 0.000 0.420 293 P HA -0.167 nan 4.420 nan 0.000 0.222 293 P C 0.538 177.715 177.300 -0.204 0.000 1.142 293 P CA 1.354 64.362 63.100 -0.153 0.000 0.788 293 P CB -0.008 31.644 31.700 -0.079 0.000 0.767 294 K N -0.737 119.528 120.400 -0.226 0.000 1.991 294 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 294 K C 1.965 178.388 176.600 -0.294 0.000 1.045 294 K CA 1.180 57.344 56.287 -0.204 0.000 0.937 294 K CB -1.066 31.327 32.500 -0.177 0.000 0.720 294 K HN -0.052 nan 8.250 nan 0.000 0.438 295 V N 2.332 121.932 119.914 -0.522 0.000 2.380 295 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 295 V C 2.096 177.814 176.094 -0.627 0.000 1.063 295 V CA 2.070 63.888 62.300 -0.805 0.000 1.055 295 V CB -0.743 30.385 31.823 -1.158 0.000 0.657 295 V HN 0.405 nan 8.190 nan 0.000 0.455 296 N N 0.413 118.647 118.700 -0.775 0.000 2.104 296 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 296 N C 1.474 176.894 175.510 -0.149 0.000 1.024 296 N CA 1.856 54.606 53.050 -0.500 0.000 0.853 296 N CB -0.255 38.084 38.487 -0.246 0.000 1.008 296 N HN 0.447 nan 8.380 nan 0.000 0.424 297 D N -0.787 119.533 120.400 -0.133 0.000 2.149 297 D HA -0.096 4.543 4.640 -0.000 0.000 0.198 297 D C 1.808 178.109 176.300 0.002 0.000 0.990 297 D CA 0.802 54.773 54.000 -0.048 0.000 0.839 297 D CB -0.217 40.554 40.800 -0.049 0.000 0.948 297 D HN 0.141 nan 8.370 nan 0.000 0.460 298 V N -0.019 119.916 119.914 0.035 0.000 2.871 298 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 298 V C 2.285 178.451 176.094 0.121 0.000 1.082 298 V CA 0.655 63.026 62.300 0.117 0.000 1.105 298 V CB 0.120 32.123 31.823 0.300 0.000 0.713 298 V HN 0.057 nan 8.190 nan 0.000 0.473 299 V N -1.797 118.185 119.914 0.114 0.000 2.374 299 V HA -0.156 3.964 4.120 -0.000 0.000 0.241 299 V C 2.414 178.571 176.094 0.104 0.000 1.034 299 V CA 1.621 64.010 62.300 0.148 0.000 1.037 299 V CB -0.353 31.617 31.823 0.245 0.000 0.682 299 V HN 0.582 nan 8.190 nan 0.000 0.463 300 C N 0.503 119.855 119.300 0.087 0.000 2.403 300 C HA -0.210 4.250 4.460 -0.000 0.000 0.282 300 C C 2.798 177.812 174.990 0.041 0.000 1.297 300 C CA 1.998 61.053 59.018 0.062 0.000 1.785 300 C CB -0.884 26.882 27.740 0.043 0.000 1.963 300 C HN 0.741 nan 8.230 nan 0.000 0.507 301 E N -0.223 120.001 120.200 0.039 0.000 2.028 301 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 301 E C 2.108 178.725 176.600 0.029 0.000 0.984 301 E CA 1.143 57.559 56.400 0.028 0.000 0.800 301 E CB -0.329 29.387 29.700 0.026 0.000 0.758 301 E HN 0.684 nan 8.360 nan 0.000 0.448 302 Q N 0.272 120.096 119.800 0.039 0.000 2.096 302 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 302 Q C 2.405 178.423 176.000 0.030 0.000 0.982 302 Q CA 1.687 57.511 55.803 0.034 0.000 0.850 302 Q CB -0.120 28.644 28.738 0.043 0.000 0.901 302 Q HN 0.451 nan 8.270 nan 0.000 0.422 303 I N 0.435 121.026 120.570 0.035 0.000 2.315 303 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 303 I C 2.363 178.490 176.117 0.017 0.000 1.117 303 I CA 0.753 62.068 61.300 0.026 0.000 1.404 303 I CB -0.364 37.654 38.000 0.029 0.000 1.071 303 I HN 0.136 nan 8.210 nan 0.000 0.419 304 A N 0.953 123.783 122.820 0.017 0.000 1.972 304 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 304 A C 1.718 179.307 177.584 0.008 0.000 1.169 304 A CA 1.478 53.522 52.037 0.011 0.000 0.635 304 A CB -0.466 18.540 19.000 0.010 0.000 0.810 304 A HN 0.427 nan 8.150 nan 0.000 0.446 305 N N -0.363 118.343 118.700 0.010 0.000 2.314 305 N HA 0.214 4.954 4.740 -0.000 0.000 0.200 305 N C 0.739 176.254 175.510 0.008 0.000 1.135 305 N CA 0.892 53.947 53.050 0.008 0.000 0.835 305 N CB 0.397 38.889 38.487 0.008 0.000 0.989 305 N HN 0.621 nan 8.380 nan 0.000 0.478 306 G N 1.334 110.139 108.800 0.008 0.000 2.255 306 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 306 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 306 G C -0.433 174.473 174.900 0.009 0.000 1.083 306 G CA -0.367 44.737 45.100 0.007 0.000 0.826 306 G HN 0.296 nan 8.290 nan 0.000 0.493 307 E N 0.483 120.691 120.200 0.012 0.000 2.046 307 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 307 E C 1.009 177.616 176.600 0.012 0.000 0.989 307 E CA -0.795 55.614 56.400 0.015 0.000 0.798 307 E CB 0.173 29.887 29.700 0.023 0.000 1.086 307 E HN 0.197 nan 8.360 nan 0.000 0.399 308 N N 3.502 122.207 118.700 0.009 0.000 2.268 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.204 308 N C 0.275 175.788 175.510 0.005 0.000 1.124 308 N CA 0.514 53.567 53.050 0.004 0.000 0.838 308 N CB 0.976 39.464 38.487 0.002 0.000 0.994 308 N HN 0.471 nan 8.380 nan 0.000 0.489 309 A N 0.430 123.259 122.820 0.014 0.000 1.924 309 A HA 0.231 4.551 4.320 -0.000 0.000 0.211 309 A C 0.997 178.593 177.584 0.019 0.000 1.198 309 A CA 0.090 52.139 52.037 0.021 0.000 0.657 309 A CB 0.032 19.052 19.000 0.032 0.000 0.852 309 A HN 0.152 nan 8.150 nan 0.000 0.454 310 I N 2.402 122.985 120.570 0.022 0.000 2.389 310 I HA 0.026 4.196 4.170 -0.000 0.000 0.295 310 I C 1.332 177.440 176.117 -0.015 0.000 1.117 310 I CA 0.320 61.633 61.300 0.021 0.000 1.317 310 I CB 0.814 38.840 38.000 0.045 0.000 1.431 310 I HN 0.404 nan 8.210 nan 0.000 0.521 311 T N 1.033 115.556 114.554 -0.052 0.000 3.023 311 T HA 0.260 4.610 4.350 -0.000 0.000 0.249 311 T C 0.763 175.381 174.700 -0.137 0.000 1.050 311 T CA -0.002 62.037 62.100 -0.102 0.000 1.088 311 T CB 0.556 69.334 68.868 -0.150 0.000 0.946 311 T HN 0.585 nan 8.240 nan 0.000 0.480 312 G N 1.041 109.760 108.800 -0.136 0.000 2.660 312 G HA2 0.602 4.562 3.960 -0.000 0.000 0.294 312 G HA3 0.602 4.562 3.960 -0.000 0.000 0.294 312 G C -1.377 173.449 174.900 -0.123 0.000 1.369 312 G CA -0.520 44.485 45.100 -0.159 0.000 0.912 312 G HN 0.730 nan 8.290 nan 0.000 0.479 313 V N -1.233 118.564 119.914 -0.194 0.000 2.735 313 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 313 V C -0.307 175.595 176.094 -0.320 0.000 1.061 313 V CA -1.172 60.937 62.300 -0.319 0.000 0.913 313 V CB 1.855 33.326 31.823 -0.586 0.000 1.005 313 V HN 0.887 nan 8.190 nan 0.000 0.428 314 M N 4.953 124.373 119.600 -0.301 0.000 2.167 314 M HA 0.716 5.196 4.480 -0.000 0.000 0.333 314 M C -1.572 174.606 176.300 -0.203 0.000 1.030 314 M CA -0.431 54.768 55.300 -0.168 0.000 0.963 314 M CB 1.026 33.627 32.600 0.003 0.000 1.589 314 M HN 0.774 nan 8.290 nan 0.000 0.431 315 I N 3.534 124.016 120.570 -0.147 0.000 2.569 315 I HA 0.405 4.575 4.170 -0.000 0.000 0.296 315 I C -0.599 175.502 176.117 -0.026 0.000 1.028 315 I CA -0.732 60.532 61.300 -0.060 0.000 1.082 315 I CB 2.206 40.191 38.000 -0.025 0.000 1.264 315 I HN 0.607 nan 8.210 nan 0.000 0.429 316 E N 4.515 124.705 120.200 -0.017 0.000 2.092 316 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 316 E C -1.002 175.605 176.600 0.011 0.000 0.919 316 E CA -0.406 55.964 56.400 -0.049 0.000 0.760 316 E CB 1.767 31.403 29.700 -0.106 0.000 1.106 316 E HN 0.702 nan 8.360 nan 0.000 0.408 317 S N 3.230 118.948 115.700 0.030 0.000 2.579 317 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 317 S C -0.815 173.832 174.600 0.079 0.000 1.141 317 S CA -0.973 57.300 58.200 0.121 0.000 0.843 317 S CB 2.241 65.607 63.200 0.277 0.000 1.122 317 S HN 0.360 nan 8.310 nan 0.000 0.468 318 N N -0.194 118.605 118.700 0.165 0.000 2.831 318 N HA 0.514 5.254 4.740 -0.000 0.000 0.276 318 N C 0.871 176.580 175.510 0.331 0.000 1.416 318 N CA -0.764 52.363 53.050 0.128 0.000 0.799 318 N CB 1.626 40.093 38.487 -0.033 0.000 1.554 318 N HN 0.698 nan 8.380 nan 0.000 0.541 319 I N 0.627 121.360 120.570 0.272 0.000 2.335 319 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 319 I C 0.899 177.142 176.117 0.211 0.000 1.129 319 I CA 1.132 62.560 61.300 0.213 0.000 1.402 319 I CB -0.095 37.988 38.000 0.139 0.000 1.069 319 I HN 0.375 nan 8.210 nan 0.000 0.424 320 N N 0.074 118.865 118.700 0.151 0.000 2.677 320 N HA 0.383 5.123 4.740 -0.000 0.000 0.256 320 N C -0.329 175.219 175.510 0.065 0.000 1.441 320 N CA -0.231 52.889 53.050 0.115 0.000 0.902 320 N CB 0.463 39.009 38.487 0.098 0.000 1.540 320 N HN 0.187 nan 8.380 nan 0.000 0.382 321 E N -2.165 118.027 120.200 -0.012 0.000 2.427 321 E HA 0.490 4.840 4.350 -0.000 0.000 0.279 321 E C -0.273 176.158 176.600 -0.281 0.000 1.120 321 E CA -0.810 55.508 56.400 -0.137 0.000 0.869 321 E CB 0.808 30.453 29.700 -0.093 0.000 1.393 321 E HN 0.576 nan 8.360 nan 0.000 0.443 322 G N 0.789 109.210 108.800 -0.632 0.000 2.642 322 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.231 322 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.231 322 G C -1.036 173.645 174.900 -0.365 0.000 1.338 322 G CA -0.003 44.684 45.100 -0.688 0.000 0.883 322 G HN 1.330 nan 8.290 nan 0.000 0.570 323 N N -0.501 118.062 118.700 -0.229 0.000 2.242 323 N HA 0.601 5.341 4.740 -0.000 0.000 0.292 323 N C -0.370 175.077 175.510 -0.105 0.000 1.125 323 N CA -0.058 52.901 53.050 -0.152 0.000 0.783 323 N CB 1.686 40.105 38.487 -0.114 0.000 1.558 323 N HN 1.179 nan 8.380 nan 0.000 0.472 324 Q N 0.183 119.916 119.800 -0.111 0.000 2.852 324 Q HA 0.809 5.149 4.340 -0.000 0.000 0.262 324 Q C -0.423 175.527 176.000 -0.083 0.000 1.051 324 Q CA -1.532 54.221 55.803 -0.083 0.000 0.894 324 Q CB 0.911 29.602 28.738 -0.077 0.000 1.381 324 Q HN 0.672 nan 8.270 nan 0.000 0.501 325 G N -0.296 108.466 108.800 -0.063 0.000 2.735 325 G HA2 0.594 4.554 3.960 -0.000 0.000 0.301 325 G HA3 0.594 4.554 3.960 -0.000 0.000 0.301 325 G C -1.210 173.651 174.900 -0.064 0.000 1.279 325 G CA -0.921 44.147 45.100 -0.054 0.000 1.019 325 G HN 0.381 nan 8.290 nan 0.000 0.497 326 I N 2.661 123.202 120.570 -0.048 0.000 2.388 326 I HA 0.293 4.462 4.170 -0.000 0.000 0.281 326 I C -1.213 174.893 176.117 -0.018 0.000 1.046 326 I CA -1.346 59.928 61.300 -0.044 0.000 1.187 326 I CB 0.777 38.752 38.000 -0.041 0.000 1.351 326 I HN 0.360 nan 8.210 nan 0.000 0.472 336 Y N -1.085 119.213 120.300 -0.003 0.000 2.827 336 Y HA 0.267 4.817 4.550 -0.000 0.000 0.389 336 Y C -0.152 175.750 175.900 0.002 0.000 1.157 336 Y CA 0.320 58.420 58.100 0.000 0.000 1.426 336 Y CB 0.559 39.010 38.460 -0.016 0.000 1.477 336 Y HN 0.732 nan 8.280 nan 0.000 0.532 337 G N 1.408 110.001 108.800 -0.344 0.000 2.196 337 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.268 337 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.268 337 G C -0.757 174.119 174.900 -0.041 0.000 0.975 337 G CA 0.436 45.466 45.100 -0.117 0.000 0.648 337 G HN 1.218 nan 8.290 nan 0.000 0.538 338 V N 0.545 120.430 119.914 -0.048 0.000 2.487 338 V HA 0.669 4.788 4.120 -0.000 0.000 0.298 338 V C 0.646 176.662 176.094 -0.129 0.000 1.028 338 V CA -0.202 62.051 62.300 -0.078 0.000 0.860 338 V CB 1.775 33.559 31.823 -0.066 0.000 0.991 338 V HN 0.391 nan 8.190 nan 0.000 0.427 339 S N 4.248 119.852 115.700 -0.160 0.000 2.488 339 S HA 0.233 4.703 4.470 -0.000 0.000 0.278 339 S C 1.261 175.687 174.600 -0.290 0.000 1.259 339 S CA -0.599 57.466 58.200 -0.225 0.000 1.061 339 S CB 0.103 63.218 63.200 -0.141 0.000 0.910 339 S HN 0.653 nan 8.310 nan 0.000 0.491 340 I N 3.064 123.323 120.570 -0.517 0.000 3.369 340 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 340 I C 0.897 176.921 176.117 -0.156 0.000 1.321 340 I CA 0.166 61.228 61.300 -0.396 0.000 1.358 340 I CB -1.366 36.255 38.000 -0.632 0.000 1.038 340 I HN 0.540 nan 8.210 nan 0.000 0.516 341 T N -2.306 112.197 114.554 -0.086 0.000 1.850 341 T HA 0.278 4.628 4.350 -0.000 0.000 0.176 341 T C 0.173 174.871 174.700 -0.004 0.000 0.702 341 T CA -0.448 61.667 62.100 0.024 0.000 1.184 341 T CB -0.155 68.789 68.868 0.126 0.000 3.221 341 T HN 0.010 nan 8.240 nan 0.000 0.405 342 D N 1.745 122.155 120.400 0.017 0.000 2.360 342 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 342 D C -0.131 176.127 176.300 -0.070 0.000 1.184 342 D CA -0.140 53.863 54.000 0.005 0.000 0.930 342 D CB 0.566 41.397 40.800 0.052 0.000 1.161 342 D HN 0.743 nan 8.370 nan 0.000 0.447 343 A N 0.633 123.400 122.820 -0.088 0.000 2.366 343 A HA 0.426 4.746 4.320 -0.000 0.000 0.272 343 A C 0.331 177.778 177.584 -0.229 0.000 1.135 343 A CA -0.585 51.291 52.037 -0.268 0.000 0.804 343 A CB 0.045 18.823 19.000 -0.370 0.000 1.064 343 A HN 0.653 nan 8.150 nan 0.000 0.499 344 C N 1.515 120.641 119.300 -0.290 0.000 2.123 344 C HA 0.843 5.303 4.460 -0.000 0.000 0.304 344 C C 0.433 175.375 174.990 -0.080 0.000 2.981 344 C CA -0.224 58.717 59.018 -0.129 0.000 1.895 344 C CB -0.341 27.345 27.740 -0.090 0.000 2.561 344 C HN 0.868 nan 8.230 nan 0.000 0.336 345 I N -1.219 119.375 120.570 0.040 0.000 3.102 345 I HA 0.718 4.888 4.170 -0.000 0.000 0.310 345 I C -0.049 176.158 176.117 0.149 0.000 1.246 345 I CA -0.544 60.835 61.300 0.131 0.000 0.979 345 I CB 1.312 39.417 38.000 0.176 0.000 1.267 345 I HN 0.654 nan 8.210 nan 0.000 0.451 346 G N 1.200 110.094 108.800 0.156 0.000 2.544 346 G HA2 0.020 3.980 3.960 -0.000 0.000 0.242 346 G HA3 0.020 3.980 3.960 -0.000 0.000 0.242 346 G C 0.220 175.272 174.900 0.254 0.000 1.247 346 G CA -0.397 44.814 45.100 0.184 0.000 0.840 346 G HN 1.037 nan 8.290 nan 0.000 0.578 347 W N 1.342 122.678 121.300 0.060 0.000 2.325 347 W HA -0.176 4.483 4.660 -0.000 0.000 0.299 347 W C 1.869 178.391 176.519 0.005 0.000 1.215 347 W CA 1.437 58.795 57.345 0.020 0.000 1.244 347 W CB 0.293 29.746 29.460 -0.012 0.000 1.140 347 W HN 0.881 nan 8.180 nan 0.000 0.523 348 E N -0.184 120.000 120.200 -0.027 0.000 2.006 348 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 348 E C 2.286 178.788 176.600 -0.163 0.000 0.993 348 E CA 2.429 58.725 56.400 -0.172 0.000 0.808 348 E CB -0.627 29.044 29.700 -0.048 0.000 0.764 348 E HN 0.162 nan 8.360 nan 0.000 0.449 349 T N -0.762 113.763 114.554 -0.047 0.000 2.653 349 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 349 T C 1.909 176.573 174.700 -0.059 0.000 1.035 349 T CA 2.519 64.602 62.100 -0.028 0.000 1.154 349 T CB -0.959 67.932 68.868 0.038 0.000 0.862 349 T HN 0.160 nan 8.240 nan 0.000 0.441 350 T N 1.459 115.985 114.554 -0.047 0.000 2.529 350 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 350 T C 1.713 176.283 174.700 -0.216 0.000 1.110 350 T CA 1.995 64.062 62.100 -0.055 0.000 1.192 350 T CB -0.850 68.058 68.868 0.067 0.000 0.864 350 T HN 0.748 nan 8.240 nan 0.000 0.407 351 E N 0.744 120.628 120.200 -0.527 0.000 2.217 351 E HA -0.311 4.039 4.350 -0.000 0.000 0.219 351 E C 1.519 177.937 176.600 -0.304 0.000 1.070 351 E CA 2.218 58.254 56.400 -0.607 0.000 0.889 351 E CB -0.235 28.937 29.700 -0.880 0.000 0.768 351 E HN 0.440 nan 8.360 nan 0.000 0.465 352 D N -1.168 119.099 120.400 -0.222 0.000 2.323 352 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 352 D C 1.741 177.993 176.300 -0.081 0.000 0.973 352 D CA 0.461 54.381 54.000 -0.134 0.000 0.874 352 D CB 0.387 41.121 40.800 -0.110 0.000 0.930 352 D HN 0.081 nan 8.370 nan 0.000 0.521 353 V N 0.538 120.414 119.914 -0.064 0.000 2.358 353 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 353 V C 2.320 178.418 176.094 0.006 0.000 1.047 353 V CA 1.164 63.462 62.300 -0.004 0.000 1.035 353 V CB -0.313 31.537 31.823 0.045 0.000 0.658 353 V HN 0.292 nan 8.190 nan 0.000 0.452 354 L N -0.719 120.486 121.223 -0.031 0.000 2.072 354 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 354 L C 2.770 179.617 176.870 -0.039 0.000 1.079 354 L CA 1.469 56.291 54.840 -0.031 0.000 0.752 354 L CB -0.595 41.432 42.059 -0.053 0.000 0.906 354 L HN 0.223 nan 8.230 nan 0.000 0.436 355 R N 0.250 120.713 120.500 -0.063 0.000 2.096 355 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 355 R C 2.327 178.607 176.300 -0.034 0.000 1.127 355 R CA 1.408 57.475 56.100 -0.054 0.000 0.968 355 R CB -0.189 30.068 30.300 -0.072 0.000 0.861 355 R HN 0.270 nan 8.270 nan 0.000 0.440 356 K N 0.766 121.149 120.400 -0.028 0.000 2.025 356 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 356 K C 2.040 178.640 176.600 0.000 0.000 1.049 356 K CA 1.028 57.306 56.287 -0.014 0.000 0.933 356 K CB -0.111 32.382 32.500 -0.011 0.000 0.714 356 K HN 0.015 nan 8.250 nan 0.000 0.438 357 L N 1.096 122.326 121.223 0.011 0.000 2.042 357 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 357 L C 2.191 179.064 176.870 0.004 0.000 1.076 357 L CA 2.055 56.909 54.840 0.024 0.000 0.749 357 L CB -0.662 41.418 42.059 0.035 0.000 0.893 357 L HN 0.269 nan 8.230 nan 0.000 0.432 358 A N -0.511 122.304 122.820 -0.009 0.000 1.858 358 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 358 A C 2.481 180.059 177.584 -0.011 0.000 1.190 358 A CA 1.930 53.959 52.037 -0.014 0.000 0.617 358 A CB -1.296 17.692 19.000 -0.020 0.000 0.827 358 A HN 0.567 nan 8.150 nan 0.000 0.443 359 A N 0.071 122.884 122.820 -0.011 0.000 1.869 359 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 359 A C 2.556 180.138 177.584 -0.004 0.000 1.203 359 A CA 2.835 54.867 52.037 -0.009 0.000 0.638 359 A CB -1.319 17.675 19.000 -0.010 0.000 0.831 359 A HN 1.286 nan 8.150 nan 0.000 0.450 360 A N -0.889 121.931 122.820 0.001 0.000 1.986 360 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 360 A C 2.181 179.767 177.584 0.004 0.000 1.171 360 A CA 1.965 54.005 52.037 0.006 0.000 0.640 360 A CB -0.906 18.104 19.000 0.017 0.000 0.811 360 A HN 0.515 nan 8.150 nan 0.000 0.451 361 V N -0.236 119.678 119.914 -0.001 0.000 2.548 361 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 361 V C 2.523 178.613 176.094 -0.007 0.000 1.055 361 V CA 1.908 64.205 62.300 -0.005 0.000 1.065 361 V CB -0.795 31.020 31.823 -0.012 0.000 0.681 361 V HN 0.526 nan 8.190 nan 0.000 0.462 362 R N -0.275 120.221 120.500 -0.006 0.000 2.115 362 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 362 R C 2.366 178.663 176.300 -0.004 0.000 1.111 362 R CA 1.215 57.311 56.100 -0.007 0.000 0.976 362 R CB -0.241 30.054 30.300 -0.007 0.000 0.870 362 R HN 0.407 nan 8.270 nan 0.000 0.445 363 Q N 1.354 121.152 119.800 -0.003 0.000 2.016 363 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 363 Q C 1.907 177.907 176.000 -0.000 0.000 0.978 363 Q CA 1.616 57.418 55.803 -0.001 0.000 0.833 363 Q CB -0.221 28.518 28.738 0.001 0.000 0.895 363 Q HN 0.107 nan 8.270 nan 0.000 0.427 364 R N -0.359 120.141 120.500 0.000 0.000 2.261 364 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 364 R C 2.042 178.341 176.300 -0.002 0.000 1.141 364 R CA 1.210 57.310 56.100 0.000 0.000 1.001 364 R CB 0.026 30.326 30.300 0.000 0.000 0.866 364 R HN 0.192 nan 8.270 nan 0.000 0.468 365 R N -0.088 120.410 120.500 -0.003 0.000 2.057 365 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 365 R C 2.049 178.347 176.300 -0.003 0.000 1.136 365 R CA 1.802 57.900 56.100 -0.004 0.000 0.952 365 R CB -0.116 30.181 30.300 -0.005 0.000 0.848 365 R HN 0.208 nan 8.270 nan 0.000 0.430 366 E N 0.304 120.502 120.200 -0.002 0.000 2.072 366 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 366 E C 1.978 178.578 176.600 -0.001 0.000 0.985 366 E CA 0.947 57.346 56.400 -0.002 0.000 0.801 366 E CB -0.343 29.356 29.700 -0.002 0.000 0.750 366 E HN 0.013 nan 8.360 nan 0.000 0.452 367 V N 1.921 121.835 119.914 -0.000 0.000 2.527 367 V HA -0.245 3.874 4.120 -0.000 0.000 0.255 367 V C 0.642 176.736 176.094 0.001 0.000 1.081 367 V CA 1.468 63.768 62.300 0.001 0.000 1.092 367 V CB -0.591 31.233 31.823 0.002 0.000 0.673 367 V HN 0.294 nan 8.190 nan 0.000 0.470 368 N N 1.767 120.467 118.700 0.000 0.000 3.331 368 N HA 0.321 5.061 4.740 -0.000 0.000 0.303 368 N C -0.336 175.174 175.510 0.000 0.000 1.326 368 N CA 0.225 53.276 53.050 0.000 0.000 1.207 368 N CB 0.288 38.775 38.487 -0.001 0.000 1.477 368 N HN 0.613 nan 8.380 nan 0.000 0.541 369 K N -0.060 120.341 120.400 0.000 0.000 2.587 369 K HA 0.709 5.029 4.320 -0.000 0.000 0.276 369 K C -0.566 176.034 176.600 0.001 0.000 0.956 369 K CA -0.736 55.551 56.287 0.000 0.000 0.857 369 K CB 1.704 34.204 32.500 -0.000 0.000 1.431 369 K HN 0.180 nan 8.250 nan 0.000 0.420 370 K N 0.000 120.401 120.400 0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543