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 1xdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLCYGVRD VELPIFEACN KEFGYDIKCV PDYLNTKETA EMAAGFDAVI DATA SEQUENCE LRGNCFANKQ NLDIYKKLGV KYILTRTAGT DHIDKEYAKE LGFPMAFVPR DATA SEQUENCE YSPNAIAELA VTQAMMLLRH TAYTTSRTAK KNFKVDAFMF SKEVRNCTVG DATA SEQUENCE VVGLGRIGRV AAQIFHGMGA TVIGEDVFEI KGIEDYCTQV SLDEVLEKSD DATA SEQUENCE IITIHAPYIK ENGAVVTRDF LKKMKDGAIL VNCARGQLVD TEAVIEAVES DATA SEQUENCE GKLGGYGCDV LDGEASVFGK DLEGQKLENP LFEKLVDLYP RVLITPHLGS DATA SEQUENCE YTDEAVKNMV EVSYQNLKDL AETGDCPNKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 K N 3.700 124.115 120.400 0.025 0.000 2.240 2 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 2 K C -1.322 175.417 176.600 0.232 0.000 1.018 2 K CA -0.821 55.490 56.287 0.039 0.000 0.874 2 K CB 1.878 34.247 32.500 -0.217 0.000 1.098 2 K HN 0.534 nan 8.250 nan 0.000 0.458 3 V N 4.631 124.713 119.914 0.281 0.000 2.483 3 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 3 V C -0.863 175.236 176.094 0.007 0.000 1.027 3 V CA -1.020 61.350 62.300 0.118 0.000 0.855 3 V CB 1.530 33.298 31.823 -0.091 0.000 0.995 3 V HN 0.562 nan 8.190 nan 0.000 0.424 4 L N 5.984 126.987 121.223 -0.365 0.000 2.275 4 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 4 L C -0.374 176.218 176.870 -0.462 0.000 1.046 4 L CA 0.308 54.683 54.840 -0.775 0.000 0.805 4 L CB 0.851 42.090 42.059 -1.367 0.000 1.193 4 L HN 0.779 nan 8.230 nan 0.000 0.426 5 C N 5.051 124.072 119.300 -0.465 0.000 2.298 5 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 5 C C -0.245 174.488 174.990 -0.427 0.000 1.284 5 C CA -0.963 57.843 59.018 -0.352 0.000 1.577 5 C CB -0.354 27.074 27.740 -0.520 0.000 2.249 5 C HN 0.679 nan 8.230 nan 0.000 0.497 6 Y N 0.381 120.508 120.300 -0.289 0.000 2.374 6 Y HA 0.543 5.093 4.550 -0.000 0.000 0.322 6 Y C 1.469 177.102 175.900 -0.444 0.000 1.275 6 Y CA 1.139 59.042 58.100 -0.328 0.000 1.307 6 Y CB 0.701 39.000 38.460 -0.268 0.000 1.282 6 Y HN 0.971 nan 8.280 nan 0.000 0.509 7 G N 0.407 108.926 108.800 -0.468 0.000 2.283 7 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.280 7 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.280 7 G C -0.613 174.065 174.900 -0.370 0.000 1.029 7 G CA 0.186 44.737 45.100 -0.914 0.000 0.840 7 G HN 0.450 nan 8.290 nan 0.000 0.505 8 V N 1.070 120.827 119.914 -0.261 0.000 2.387 8 V HA 0.254 4.374 4.120 -0.000 0.000 0.260 8 V C 1.324 177.384 176.094 -0.057 0.000 1.054 8 V CA -0.231 61.971 62.300 -0.163 0.000 0.967 8 V CB 0.442 32.059 31.823 -0.343 0.000 1.036 8 V HN 0.469 nan 8.190 nan 0.000 0.481 9 R N 2.959 123.482 120.500 0.038 0.000 2.594 9 R HA 0.139 4.478 4.340 -0.000 0.000 0.272 9 R C 0.670 177.013 176.300 0.072 0.000 1.074 9 R CA -0.584 55.559 56.100 0.072 0.000 1.105 9 R CB 0.572 30.952 30.300 0.133 0.000 1.008 9 R HN 0.575 nan 8.270 nan 0.000 0.472 10 D N 1.035 121.469 120.400 0.057 0.000 2.182 10 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 10 D C 1.594 177.930 176.300 0.060 0.000 0.986 10 D CA 0.961 54.988 54.000 0.045 0.000 0.847 10 D CB 0.084 40.904 40.800 0.034 0.000 0.942 10 D HN 0.230 nan 8.370 nan 0.000 0.467 11 V N 0.678 120.637 119.914 0.076 0.000 2.759 11 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 11 V C 1.811 177.942 176.094 0.061 0.000 1.080 11 V CA 1.634 63.969 62.300 0.058 0.000 1.101 11 V CB -0.138 31.718 31.823 0.055 0.000 0.698 11 V HN 0.167 nan 8.190 nan 0.000 0.477 12 E N -0.594 119.675 120.200 0.115 0.000 2.230 12 E HA -0.065 4.284 4.350 -0.000 0.000 0.192 12 E C 2.158 178.910 176.600 0.254 0.000 0.987 12 E CA 0.561 57.061 56.400 0.167 0.000 0.841 12 E CB -0.044 29.822 29.700 0.276 0.000 0.783 12 E HN 0.518 nan 8.360 nan 0.000 0.481 13 L N 1.087 122.424 121.223 0.191 0.000 2.021 13 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 13 L C -0.682 176.289 176.870 0.168 0.000 1.074 13 L CA 1.707 56.650 54.840 0.172 0.000 0.760 13 L CB -1.185 40.916 42.059 0.069 0.000 0.889 13 L HN 0.143 nan 8.230 nan 0.000 0.433 14 P HA -0.137 nan 4.420 nan 0.000 0.220 14 P C 1.665 179.008 177.300 0.072 0.000 1.148 14 P CA 1.358 64.504 63.100 0.076 0.000 0.803 14 P CB 0.048 31.771 31.700 0.038 0.000 0.782 15 I N -2.524 118.077 120.570 0.052 0.000 2.286 15 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 15 I C 1.978 178.070 176.117 -0.041 0.000 1.104 15 I CA 1.192 62.467 61.300 -0.042 0.000 1.397 15 I CB -0.626 37.287 38.000 -0.144 0.000 1.072 15 I HN -0.161 nan 8.210 nan 0.000 0.417 16 F N 1.565 121.519 119.950 0.007 0.000 2.126 16 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 16 F C 2.535 178.450 175.800 0.192 0.000 1.096 16 F CA 1.701 59.751 58.000 0.083 0.000 1.255 16 F CB -0.443 38.607 39.000 0.084 0.000 0.997 16 F HN 0.086 nan 8.300 nan 0.000 0.479 17 E N -0.134 120.243 120.200 0.295 0.000 2.047 17 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 17 E C 2.435 179.139 176.600 0.174 0.000 0.987 17 E CA 1.007 57.533 56.400 0.210 0.000 0.799 17 E CB -0.430 29.352 29.700 0.137 0.000 0.752 17 E HN 0.370 nan 8.360 nan 0.000 0.449 18 A N 0.940 123.835 122.820 0.126 0.000 1.902 18 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 18 A C 2.383 180.046 177.584 0.131 0.000 1.181 18 A CA 1.140 53.233 52.037 0.092 0.000 0.623 18 A CB -0.818 18.210 19.000 0.047 0.000 0.818 18 A HN 0.365 nan 8.150 nan 0.000 0.443 19 C N -0.486 118.911 119.300 0.161 0.000 2.432 19 C HA -0.026 4.434 4.460 -0.000 0.000 0.282 19 C C 2.445 177.745 174.990 0.517 0.000 1.388 19 C CA 1.155 60.320 59.018 0.245 0.000 1.777 19 C CB -1.589 26.176 27.740 0.041 0.000 1.882 19 C HN 0.736 nan 8.230 nan 0.000 0.520 20 N N 0.966 119.962 118.700 0.493 0.000 2.512 20 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 20 N C 1.637 177.236 175.510 0.149 0.000 1.073 20 N CA 0.763 53.990 53.050 0.295 0.000 0.911 20 N CB -0.279 38.313 38.487 0.175 0.000 0.964 20 N HN 0.456 nan 8.380 nan 0.000 0.447 21 K N 0.288 120.764 120.400 0.127 0.000 2.044 21 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 21 K C 1.450 178.015 176.600 -0.058 0.000 1.049 21 K CA 1.266 57.569 56.287 0.028 0.000 0.927 21 K CB -0.058 32.456 32.500 0.023 0.000 0.713 21 K HN 0.313 nan 8.250 nan 0.000 0.443 22 E N -0.732 119.404 120.200 -0.107 0.000 2.502 22 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 22 E C 0.788 176.981 176.600 -0.678 0.000 1.062 22 E CA 0.399 56.580 56.400 -0.365 0.000 0.867 22 E CB 0.276 29.704 29.700 -0.453 0.000 0.888 22 E HN 0.226 nan 8.360 nan 0.000 0.510 23 F N -0.747 119.026 119.950 -0.294 0.000 2.592 23 F HA 0.300 4.827 4.527 -0.000 0.000 0.280 23 F C 1.750 177.187 175.800 -0.605 0.000 1.083 23 F CA 0.559 58.192 58.000 -0.612 0.000 1.365 23 F CB 0.380 38.717 39.000 -1.105 0.000 1.100 23 F HN 0.099 nan 8.300 nan 0.000 0.633 24 G N 0.149 108.807 108.800 -0.235 0.000 2.153 24 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 24 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 24 G C -0.154 174.700 174.900 -0.076 0.000 0.994 24 G CA -0.238 44.782 45.100 -0.133 0.000 0.698 24 G HN 0.188 nan 8.290 nan 0.000 0.521 25 Y N 0.397 120.671 120.300 -0.044 0.000 2.550 25 Y HA 0.359 4.909 4.550 -0.000 0.000 0.343 25 Y C 0.977 176.854 175.900 -0.039 0.000 1.245 25 Y CA -0.771 57.284 58.100 -0.076 0.000 1.462 25 Y CB 0.464 38.802 38.460 -0.203 0.000 1.340 25 Y HN 0.156 nan 8.280 nan 0.000 0.604 26 D N 3.491 123.991 120.400 0.167 0.000 2.483 26 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 26 D C -0.434 175.943 176.300 0.128 0.000 1.173 26 D CA -0.266 53.794 54.000 0.100 0.000 0.964 26 D CB -0.706 40.120 40.800 0.043 0.000 1.046 26 D HN 0.456 nan 8.370 nan 0.000 0.517 27 I N -0.104 120.539 120.570 0.123 0.000 2.440 27 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 27 I C -0.274 175.899 176.117 0.093 0.000 0.995 27 I CA -0.905 60.464 61.300 0.115 0.000 1.306 27 I CB 1.442 39.513 38.000 0.118 0.000 1.407 27 I HN 0.039 nan 8.210 nan 0.000 0.501 28 K N 5.592 126.023 120.400 0.051 0.000 2.397 28 K HA 0.560 4.879 4.320 -0.000 0.000 0.253 28 K C -1.791 174.665 176.600 -0.240 0.000 0.932 28 K CA -0.493 55.769 56.287 -0.042 0.000 0.795 28 K CB 1.824 34.362 32.500 0.063 0.000 1.159 28 K HN 0.875 nan 8.250 nan 0.000 0.424 29 C N 4.492 123.642 119.300 -0.251 0.000 2.303 29 C HA 0.617 5.077 4.460 -0.000 0.000 0.326 29 C C -0.196 174.615 174.990 -0.299 0.000 1.285 29 C CA -0.761 58.035 59.018 -0.370 0.000 1.675 29 C CB 0.145 27.648 27.740 -0.395 0.000 2.289 29 C HN 0.599 nan 8.230 nan 0.000 0.512 30 V N 2.209 121.912 119.914 -0.351 0.000 2.864 30 V HA 0.668 4.787 4.120 -0.000 0.000 0.314 30 V C -2.149 173.813 176.094 -0.219 0.000 1.073 30 V CA -1.789 60.356 62.300 -0.259 0.000 0.956 30 V CB 1.790 33.436 31.823 -0.295 0.000 1.023 30 V HN 0.589 nan 8.190 nan 0.000 0.435 31 P HA 0.082 nan 4.420 nan 0.000 0.231 31 P C 0.022 177.288 177.300 -0.056 0.000 1.168 31 P CA 0.305 63.354 63.100 -0.085 0.000 0.779 31 P CB -0.019 31.674 31.700 -0.011 0.000 0.844 32 D N -0.106 120.285 120.400 -0.014 0.000 2.443 32 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 32 D C 0.054 176.426 176.300 0.120 0.000 1.136 32 D CA 0.527 54.597 54.000 0.117 0.000 0.879 32 D CB -0.018 40.859 40.800 0.129 0.000 1.195 32 D HN 0.058 nan 8.370 nan 0.000 0.443 33 Y N 0.417 120.785 120.300 0.114 0.000 2.334 33 Y HA 0.295 4.845 4.550 -0.000 0.000 0.325 33 Y C 0.246 176.143 175.900 -0.005 0.000 1.308 33 Y CA -1.008 57.120 58.100 0.047 0.000 1.389 33 Y CB 0.478 38.916 38.460 -0.038 0.000 1.328 33 Y HN 0.255 nan 8.280 nan 0.000 0.532 34 L N 2.926 124.059 121.223 -0.149 0.000 2.325 34 L HA 0.241 4.580 4.340 -0.000 0.000 0.284 34 L C -0.373 176.502 176.870 0.007 0.000 1.089 34 L CA 0.308 54.991 54.840 -0.262 0.000 0.836 34 L CB -0.686 41.014 42.059 -0.598 0.000 1.184 34 L HN 0.903 nan 8.230 nan 0.000 0.444 35 N N 0.608 119.357 118.700 0.082 0.000 3.132 35 N HA 0.112 4.852 4.740 -0.000 0.000 0.292 35 N C -0.053 175.501 175.510 0.073 0.000 0.904 35 N CA 0.302 53.446 53.050 0.157 0.000 1.334 35 N CB -0.148 38.454 38.487 0.192 0.000 1.159 35 N HN 0.439 nan 8.380 nan 0.000 1.241 36 T N -0.578 114.016 114.554 0.066 0.000 2.813 36 T HA 0.181 4.531 4.350 -0.000 0.000 0.297 36 T C 1.151 175.870 174.700 0.031 0.000 1.036 36 T CA -0.226 61.899 62.100 0.041 0.000 1.044 36 T CB 1.029 69.925 68.868 0.047 0.000 0.993 36 T HN 0.539 nan 8.240 nan 0.000 0.535 37 K N 0.952 121.364 120.400 0.020 0.000 2.089 37 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 37 K C 1.697 178.325 176.600 0.047 0.000 1.048 37 K CA 2.061 58.361 56.287 0.021 0.000 0.926 37 K CB -0.483 32.029 32.500 0.020 0.000 0.714 37 K HN 0.652 nan 8.250 nan 0.000 0.448 38 E N 0.975 121.209 120.200 0.056 0.000 2.110 38 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 38 E C 2.218 178.880 176.600 0.103 0.000 0.988 38 E CA 2.110 58.553 56.400 0.071 0.000 0.804 38 E CB -0.489 29.246 29.700 0.059 0.000 0.745 38 E HN 0.690 nan 8.360 nan 0.000 0.458 39 T N -1.378 113.247 114.554 0.120 0.000 2.833 39 T HA -0.073 4.276 4.350 -0.000 0.000 0.269 39 T C 2.030 176.902 174.700 0.287 0.000 1.054 39 T CA 1.084 63.311 62.100 0.212 0.000 1.135 39 T CB -0.275 68.725 68.868 0.220 0.000 0.869 39 T HN 0.160 nan 8.240 nan 0.000 0.466 40 A N 1.874 124.788 122.820 0.157 0.000 1.929 40 A HA -0.017 4.302 4.320 -0.000 0.000 0.216 40 A C 2.418 180.171 177.584 0.281 0.000 1.176 40 A CA 1.079 53.215 52.037 0.164 0.000 0.628 40 A CB -0.433 18.503 19.000 -0.108 0.000 0.816 40 A HN 0.453 nan 8.150 nan 0.000 0.444 41 E N -0.077 120.230 120.200 0.179 0.000 2.265 41 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 41 E C 1.835 178.535 176.600 0.167 0.000 0.996 41 E CA 0.921 57.420 56.400 0.165 0.000 0.832 41 E CB -0.431 29.335 29.700 0.111 0.000 0.756 41 E HN 0.722 nan 8.360 nan 0.000 0.491 42 M N 0.169 119.862 119.600 0.155 0.000 2.346 42 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 42 M C 2.014 178.362 176.300 0.079 0.000 1.064 42 M CA 1.286 56.633 55.300 0.080 0.000 1.083 42 M CB -0.224 32.358 32.600 -0.031 0.000 1.399 42 M HN -0.020 nan 8.290 nan 0.000 0.435 43 A N 0.566 123.483 122.820 0.161 0.000 2.252 43 A HA 0.418 4.738 4.320 -0.000 0.000 0.207 43 A C 1.037 178.818 177.584 0.327 0.000 1.194 43 A CA 0.216 52.345 52.037 0.153 0.000 0.809 43 A CB -0.703 18.356 19.000 0.100 0.000 0.814 43 A HN 0.398 nan 8.150 nan 0.000 0.482 44 A N -0.861 122.124 122.820 0.275 0.000 2.546 44 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 44 A C 1.668 179.357 177.584 0.175 0.000 1.063 44 A CA 0.708 52.864 52.037 0.197 0.000 0.757 44 A CB -0.601 18.480 19.000 0.135 0.000 0.991 44 A HN 1.939 nan 8.150 nan 0.000 0.503 45 G N 1.188 110.026 108.800 0.064 0.000 2.217 45 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 45 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 45 G C 0.031 174.793 174.900 -0.231 0.000 0.990 45 G CA 0.334 45.370 45.100 -0.105 0.000 0.627 45 G HN 0.683 nan 8.290 nan 0.000 0.522 46 F N 1.296 121.232 119.950 -0.024 0.000 2.397 46 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 46 F C 1.290 177.068 175.800 -0.037 0.000 1.090 46 F CA -0.381 57.593 58.000 -0.043 0.000 1.065 46 F CB 1.152 40.106 39.000 -0.077 0.000 1.184 46 F HN -0.099 nan 8.300 nan 0.000 0.499 47 D N 1.099 121.584 120.400 0.142 0.000 2.240 47 D HA 0.181 4.821 4.640 -0.000 0.000 0.206 47 D C 0.274 176.664 176.300 0.151 0.000 0.963 47 D CA 0.711 54.781 54.000 0.118 0.000 0.863 47 D CB 0.374 41.255 40.800 0.135 0.000 0.973 47 D HN 0.392 nan 8.370 nan 0.000 0.501 48 A N 0.590 123.496 122.820 0.144 0.000 2.498 48 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 48 A C -0.721 176.850 177.584 -0.022 0.000 1.075 48 A CA -0.707 51.385 52.037 0.091 0.000 0.714 48 A CB 1.951 21.000 19.000 0.082 0.000 1.299 48 A HN -0.046 nan 8.150 nan 0.000 0.407 49 V N -0.668 119.197 119.914 -0.081 0.000 2.628 49 V HA 0.806 4.925 4.120 -0.000 0.000 0.306 49 V C -0.615 175.490 176.094 0.018 0.000 1.045 49 V CA -0.633 61.624 62.300 -0.071 0.000 0.905 49 V CB 1.314 33.078 31.823 -0.099 0.000 0.997 49 V HN 0.657 nan 8.190 nan 0.000 0.436 50 I N 5.365 125.972 120.570 0.061 0.000 2.359 50 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 50 I C -0.012 176.193 176.117 0.147 0.000 1.018 50 I CA -0.297 61.065 61.300 0.104 0.000 1.173 50 I CB 1.279 39.362 38.000 0.139 0.000 1.326 50 I HN 0.526 nan 8.210 nan 0.000 0.462 51 L N 6.315 127.609 121.223 0.118 0.000 2.479 51 L HA 0.566 4.905 4.340 -0.000 0.000 0.249 51 L C 0.585 177.486 176.870 0.051 0.000 1.178 51 L CA -0.580 54.296 54.840 0.061 0.000 0.811 51 L CB 0.703 42.796 42.059 0.057 0.000 1.187 51 L HN 0.683 nan 8.230 nan 0.000 0.480 52 R N -0.727 119.747 120.500 -0.044 0.000 3.080 52 R HA 0.610 4.950 4.340 -0.000 0.000 0.248 52 R C -0.136 175.957 176.300 -0.346 0.000 1.324 52 R CA -0.678 55.372 56.100 -0.083 0.000 1.036 52 R CB 0.224 30.486 30.300 -0.064 0.000 1.360 52 R HN 0.539 nan 8.270 nan 0.000 0.479 53 G N -0.373 108.207 108.800 -0.368 0.000 2.647 53 G HA2 0.067 4.027 3.960 -0.000 0.000 0.234 53 G HA3 0.067 4.027 3.960 -0.000 0.000 0.234 53 G C -0.366 174.291 174.900 -0.404 0.000 1.252 53 G CA 0.248 45.014 45.100 -0.557 0.000 0.846 53 G HN 0.864 nan 8.290 nan 0.000 0.589 54 N N -2.125 116.224 118.700 -0.584 0.000 2.714 54 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 54 N C -0.398 174.607 175.510 -0.843 0.000 1.117 54 N CA 0.861 53.480 53.050 -0.718 0.000 0.719 54 N CB -1.393 36.880 38.487 -0.357 0.000 1.081 54 N HN 0.475 nan 8.380 nan 0.000 0.557 55 C N 1.219 120.043 119.300 -0.792 0.000 2.250 55 C HA 0.357 4.817 4.460 -0.000 0.000 0.319 55 C C -0.029 174.684 174.990 -0.461 0.000 1.124 55 C CA -0.717 58.008 59.018 -0.488 0.000 1.527 55 C CB -1.268 26.294 27.740 -0.297 0.000 2.001 55 C HN 0.210 nan 8.230 nan 0.000 0.435 56 F N 2.315 122.259 119.950 -0.011 0.000 2.462 56 F HA 0.344 4.871 4.527 -0.000 0.000 0.354 56 F C 1.142 176.902 175.800 -0.067 0.000 1.192 56 F CA -0.326 57.673 58.000 -0.001 0.000 1.173 56 F CB 0.302 39.292 39.000 -0.016 0.000 1.402 56 F HN 0.681 nan 8.300 nan 0.000 0.595 57 A N 3.792 126.645 122.820 0.056 0.000 3.037 57 A HA 0.267 4.587 4.320 -0.000 0.000 0.272 57 A C 0.313 177.914 177.584 0.027 0.000 1.723 57 A CA -0.666 51.352 52.037 -0.031 0.000 1.413 57 A CB -1.256 17.725 19.000 -0.033 0.000 1.112 57 A HN 0.671 nan 8.150 nan 0.000 0.606 58 N N -0.090 118.628 118.700 0.030 0.000 2.448 58 N HA 0.211 4.951 4.740 -0.000 0.000 0.274 58 N C 0.776 176.290 175.510 0.007 0.000 1.239 58 N CA -0.652 52.414 53.050 0.026 0.000 0.982 58 N CB 0.467 38.956 38.487 0.003 0.000 1.199 58 N HN 0.226 nan 8.380 nan 0.000 0.576 59 K N -0.615 119.735 120.400 -0.083 0.000 2.020 59 K HA -0.316 4.004 4.320 -0.000 0.000 0.212 59 K C 1.787 178.370 176.600 -0.028 0.000 1.050 59 K CA 1.814 57.987 56.287 -0.189 0.000 0.929 59 K CB -0.202 32.008 32.500 -0.483 0.000 0.714 59 K HN 0.712 nan 8.250 nan 0.000 0.443 60 Q N 0.304 120.069 119.800 -0.058 0.000 2.062 60 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 60 Q C 1.494 177.469 176.000 -0.042 0.000 0.996 60 Q CA 2.045 57.828 55.803 -0.034 0.000 0.859 60 Q CB -0.075 28.636 28.738 -0.045 0.000 0.920 60 Q HN 0.344 nan 8.270 nan 0.000 0.415 61 N N 0.076 118.714 118.700 -0.103 0.000 2.300 61 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 61 N C 1.886 177.169 175.510 -0.377 0.000 1.016 61 N CA 0.716 53.597 53.050 -0.281 0.000 0.876 61 N CB -0.115 38.163 38.487 -0.350 0.000 0.979 61 N HN 0.279 nan 8.380 nan 0.000 0.432 62 L N 0.949 122.096 121.223 -0.126 0.000 2.093 62 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 62 L C 1.628 178.649 176.870 0.251 0.000 1.085 62 L CA 1.002 55.873 54.840 0.052 0.000 0.755 62 L CB -0.278 41.931 42.059 0.248 0.000 0.904 62 L HN -0.024 nan 8.230 nan 0.000 0.435 63 D N 0.240 120.784 120.400 0.240 0.000 2.144 63 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 63 D C 2.272 178.677 176.300 0.175 0.000 0.984 63 D CA 1.271 55.407 54.000 0.227 0.000 0.834 63 D CB -0.034 40.876 40.800 0.183 0.000 0.955 63 D HN 0.305 nan 8.370 nan 0.000 0.465 64 I N 0.199 120.831 120.570 0.104 0.000 2.252 64 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 64 I C 2.173 178.441 176.117 0.250 0.000 1.102 64 I CA 0.795 62.165 61.300 0.117 0.000 1.385 64 I CB -0.152 37.872 38.000 0.041 0.000 1.064 64 I HN -0.005 nan 8.210 nan 0.000 0.414 65 Y N 1.035 121.417 120.300 0.138 0.000 2.165 65 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 65 Y C 2.568 178.645 175.900 0.294 0.000 1.155 65 Y CA 1.038 59.234 58.100 0.160 0.000 1.164 65 Y CB -0.883 37.572 38.460 -0.009 0.000 0.978 65 Y HN 0.071 nan 8.280 nan 0.000 0.513 66 K N 1.150 121.887 120.400 0.562 0.000 2.002 66 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 66 K C 2.104 178.806 176.600 0.170 0.000 1.048 66 K CA 1.586 58.065 56.287 0.320 0.000 0.930 66 K CB -0.535 32.075 32.500 0.184 0.000 0.714 66 K HN 0.221 nan 8.250 nan 0.000 0.438 67 K N 0.124 120.623 120.400 0.164 0.000 2.074 67 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 67 K C 2.021 178.690 176.600 0.115 0.000 1.048 67 K CA 1.441 57.796 56.287 0.114 0.000 0.926 67 K CB -0.101 32.463 32.500 0.108 0.000 0.713 67 K HN 0.125 nan 8.250 nan 0.000 0.444 68 L N -0.883 120.437 121.223 0.161 0.000 2.492 68 L HA 0.071 4.411 4.340 -0.000 0.000 0.223 68 L C 1.072 178.011 176.870 0.114 0.000 1.132 68 L CA 0.517 55.442 54.840 0.142 0.000 0.850 68 L CB 0.086 42.258 42.059 0.188 0.000 0.966 68 L HN 0.522 nan 8.230 nan 0.000 0.454 69 G N 0.280 109.151 108.800 0.118 0.000 2.149 69 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 69 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 69 G C 0.167 175.109 174.900 0.070 0.000 1.018 69 G CA -0.045 45.097 45.100 0.069 0.000 0.728 69 G HN 0.074 nan 8.290 nan 0.000 0.508 70 V N 0.252 120.242 119.914 0.128 0.000 2.585 70 V HA 0.170 4.289 4.120 -0.000 0.000 0.296 70 V C 1.598 177.757 176.094 0.108 0.000 1.035 70 V CA 1.214 63.558 62.300 0.074 0.000 1.084 70 V CB 1.339 33.122 31.823 -0.068 0.000 0.953 70 V HN 0.465 nan 8.190 nan 0.000 0.483 71 K N 3.227 123.583 120.400 -0.074 0.000 2.308 71 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 71 K C -0.699 175.586 176.600 -0.524 0.000 1.049 71 K CA 0.706 56.762 56.287 -0.385 0.000 0.991 71 K CB 0.391 32.460 32.500 -0.718 0.000 0.836 71 K HN 0.642 nan 8.250 nan 0.000 0.500 72 Y N 0.172 120.535 120.300 0.106 0.000 2.421 72 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 72 Y C -0.560 175.331 175.900 -0.014 0.000 0.996 72 Y CA -0.976 57.166 58.100 0.070 0.000 1.046 72 Y CB 1.520 39.993 38.460 0.022 0.000 1.226 72 Y HN -0.190 nan 8.280 nan 0.000 0.445 73 I N 5.163 125.806 120.570 0.122 0.000 2.411 73 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 73 I C -1.237 174.922 176.117 0.071 0.000 1.012 73 I CA -0.543 60.760 61.300 0.006 0.000 1.119 73 I CB 1.143 39.075 38.000 -0.115 0.000 1.261 73 I HN 0.388 nan 8.210 nan 0.000 0.448 74 L N 5.050 126.315 121.223 0.070 0.000 2.330 74 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 74 L C 0.135 177.067 176.870 0.104 0.000 1.013 74 L CA -0.322 54.574 54.840 0.093 0.000 0.816 74 L CB 2.081 44.186 42.059 0.077 0.000 1.287 74 L HN 0.403 nan 8.230 nan 0.000 0.435 75 T N 0.664 115.302 114.554 0.140 0.000 2.848 75 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 75 T C 0.078 174.870 174.700 0.154 0.000 0.995 75 T CA -0.774 61.432 62.100 0.176 0.000 0.970 75 T CB 0.659 69.682 68.868 0.258 0.000 0.976 75 T HN 0.692 nan 8.240 nan 0.000 0.441 76 R N 2.472 123.029 120.500 0.094 0.000 4.263 76 R HA 0.364 4.704 4.340 -0.000 0.000 0.248 76 R C -0.079 176.213 176.300 -0.012 0.000 1.796 76 R CA -0.546 55.560 56.100 0.011 0.000 1.518 76 R CB -0.786 29.488 30.300 -0.042 0.000 1.342 76 R HN 0.555 nan 8.270 nan 0.000 0.706 77 T N -5.208 109.416 114.554 0.117 0.000 2.843 77 T HA 0.581 4.931 4.350 -0.000 0.000 0.302 77 T C 0.621 175.546 174.700 0.375 0.000 1.232 77 T CA -0.494 61.714 62.100 0.180 0.000 1.009 77 T CB 1.822 70.813 68.868 0.205 0.000 1.254 77 T HN 0.025 nan 8.240 nan 0.000 0.504 78 A N 0.806 123.899 122.820 0.454 0.000 1.975 78 A HA 0.572 4.892 4.320 -0.000 0.000 0.215 78 A C 1.425 179.273 177.584 0.439 0.000 1.170 78 A CA 0.711 53.058 52.037 0.518 0.000 0.656 78 A CB -0.959 18.285 19.000 0.407 0.000 0.821 78 A HN 1.285 nan 8.150 nan 0.000 0.449 79 G N -0.630 108.369 108.800 0.333 0.000 2.432 79 G HA2 0.399 4.359 3.960 -0.000 0.000 0.257 79 G HA3 0.399 4.359 3.960 -0.000 0.000 0.257 79 G C 0.568 175.598 174.900 0.217 0.000 1.238 79 G CA 0.613 45.863 45.100 0.250 0.000 0.838 79 G HN 0.516 nan 8.290 nan 0.000 0.547 80 T N -1.704 112.852 114.554 0.004 0.000 3.170 80 T HA 0.145 4.494 4.350 -0.000 0.000 0.288 80 T C 0.636 175.180 174.700 -0.261 0.000 0.992 80 T CA -0.112 61.834 62.100 -0.258 0.000 0.909 80 T CB 0.518 69.185 68.868 -0.335 0.000 1.133 80 T HN 0.276 nan 8.240 nan 0.000 0.530 81 D N 2.410 122.810 120.400 0.000 0.000 2.310 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 81 D C 1.954 178.325 176.300 0.119 0.000 0.965 81 D CA 0.958 54.996 54.000 0.065 0.000 0.879 81 D CB -0.237 40.649 40.800 0.144 0.000 0.921 81 D HN 0.748 nan 8.370 nan 0.000 0.510 82 H N -0.458 118.655 119.070 0.071 0.000 2.546 82 H HA 0.092 4.648 4.556 -0.000 0.000 0.277 82 H C 0.744 176.115 175.328 0.072 0.000 1.004 82 H CA 0.166 56.261 56.048 0.077 0.000 1.231 82 H CB -0.063 29.597 29.762 -0.170 0.000 1.382 82 H HN 0.136 nan 8.280 nan 0.000 0.580 83 I N 2.218 122.663 120.570 -0.208 0.000 2.392 83 I HA 0.027 4.196 4.170 -0.000 0.000 0.295 83 I C 0.042 176.145 176.117 -0.024 0.000 0.985 83 I CA -0.805 60.426 61.300 -0.115 0.000 1.221 83 I CB 1.786 39.659 38.000 -0.212 0.000 1.366 83 I HN -0.099 nan 8.210 nan 0.000 0.467 84 D N 6.115 126.539 120.400 0.039 0.000 2.483 84 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 84 D C 0.836 177.192 176.300 0.093 0.000 1.173 84 D CA 0.044 54.088 54.000 0.074 0.000 0.964 84 D CB 0.631 41.493 40.800 0.104 0.000 1.046 84 D HN 0.404 nan 8.370 nan 0.000 0.517 85 K N 1.526 121.952 120.400 0.044 0.000 2.148 85 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 85 K C 1.518 178.162 176.600 0.073 0.000 1.050 85 K CA 0.702 57.012 56.287 0.037 0.000 0.942 85 K CB 0.424 32.919 32.500 -0.009 0.000 0.724 85 K HN 0.254 nan 8.250 nan 0.000 0.446 86 E N 0.179 120.431 120.200 0.087 0.000 2.072 86 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 86 E C 1.847 178.534 176.600 0.144 0.000 0.985 86 E CA 1.132 57.590 56.400 0.096 0.000 0.801 86 E CB -0.289 29.464 29.700 0.089 0.000 0.750 86 E HN 0.325 nan 8.360 nan 0.000 0.452 87 Y N 1.228 121.556 120.300 0.046 0.000 2.263 87 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 87 Y C 2.212 178.179 175.900 0.113 0.000 1.130 87 Y CA 1.177 59.316 58.100 0.064 0.000 1.179 87 Y CB -0.429 38.065 38.460 0.056 0.000 0.998 87 Y HN 0.009 nan 8.280 nan 0.000 0.532 88 A N 0.364 123.272 122.820 0.148 0.000 1.908 88 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 88 A C 2.317 179.973 177.584 0.121 0.000 1.181 88 A CA 2.077 54.232 52.037 0.196 0.000 0.627 88 A CB -0.784 18.330 19.000 0.190 0.000 0.818 88 A HN 0.514 nan 8.150 nan 0.000 0.445 89 K N -0.447 119.990 120.400 0.061 0.000 2.026 89 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 89 K C 2.017 178.589 176.600 -0.047 0.000 1.048 89 K CA 1.815 58.115 56.287 0.022 0.000 0.929 89 K CB -0.199 32.318 32.500 0.030 0.000 0.713 89 K HN 0.331 nan 8.250 nan 0.000 0.439 90 E N 0.979 121.132 120.200 -0.077 0.000 2.097 90 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 90 E C 1.693 178.159 176.600 -0.223 0.000 1.000 90 E CA 1.459 57.779 56.400 -0.134 0.000 0.804 90 E CB -0.171 29.454 29.700 -0.125 0.000 0.740 90 E HN 0.416 nan 8.360 nan 0.000 0.454 91 L N -1.419 119.615 121.223 -0.314 0.000 2.599 91 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 91 L C 1.394 178.017 176.870 -0.411 0.000 1.141 91 L CA 0.506 55.125 54.840 -0.368 0.000 0.877 91 L CB -0.276 41.554 42.059 -0.382 0.000 1.009 91 L HN 0.474 nan 8.230 nan 0.000 0.447 92 G N -0.214 108.427 108.800 -0.264 0.000 2.141 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 92 G C 0.008 174.774 174.900 -0.223 0.000 0.982 92 G CA -0.490 44.474 45.100 -0.227 0.000 0.662 92 G HN 0.154 nan 8.290 nan 0.000 0.527 93 F N 2.651 122.575 119.950 -0.043 0.000 2.471 93 F HA 0.396 4.923 4.527 -0.000 0.000 0.365 93 F C -0.998 174.811 175.800 0.015 0.000 1.095 93 F CA -2.130 55.858 58.000 -0.021 0.000 1.174 93 F CB 0.784 39.789 39.000 0.008 0.000 1.105 93 F HN -0.058 nan 8.300 nan 0.000 0.535 94 P HA 0.226 nan 4.420 nan 0.000 0.276 94 P C -0.778 176.663 177.300 0.235 0.000 1.235 94 P CA -0.007 63.217 63.100 0.208 0.000 0.772 94 P CB 0.975 32.817 31.700 0.238 0.000 0.871 95 M N 1.861 121.573 119.600 0.187 0.000 2.550 95 M HA 0.750 5.230 4.480 -0.000 0.000 0.292 95 M C -0.681 175.726 176.300 0.178 0.000 1.221 95 M CA -0.775 54.623 55.300 0.163 0.000 0.873 95 M CB 2.947 35.618 32.600 0.118 0.000 1.727 95 M HN 0.344 nan 8.290 nan 0.000 0.459 96 A N 1.463 124.396 122.820 0.189 0.000 2.556 96 A HA 0.968 5.288 4.320 -0.000 0.000 0.294 96 A C -1.597 176.175 177.584 0.313 0.000 1.091 96 A CA -0.576 51.603 52.037 0.237 0.000 0.704 96 A CB 1.489 20.571 19.000 0.137 0.000 1.300 96 A HN 0.836 nan 8.150 nan 0.000 0.406 97 F N -0.782 119.199 119.950 0.053 0.000 2.849 97 F HA 0.840 5.367 4.527 -0.000 0.000 0.341 97 F C -1.022 174.819 175.800 0.070 0.000 1.185 97 F CA -1.582 56.455 58.000 0.062 0.000 1.007 97 F CB 1.071 40.111 39.000 0.068 0.000 1.454 97 F HN 0.284 nan 8.300 nan 0.000 0.518 98 V N 1.735 121.588 119.914 -0.101 0.000 2.315 98 V HA 0.281 4.401 4.120 -0.000 0.000 0.265 98 V C -1.933 174.119 176.094 -0.070 0.000 1.019 98 V CA -1.059 61.165 62.300 -0.126 0.000 0.824 98 V CB 0.543 32.380 31.823 0.025 0.000 1.072 98 V HN 0.693 nan 8.190 nan 0.000 0.448 99 P HA -0.064 nan 4.420 nan 0.000 0.221 99 P C 0.368 177.650 177.300 -0.031 0.000 1.150 99 P CA 0.861 63.872 63.100 -0.148 0.000 0.800 99 P CB 0.509 32.032 31.700 -0.296 0.000 0.787 100 R N -0.262 120.210 120.500 -0.046 0.000 2.502 100 R HA 0.510 4.849 4.340 -0.000 0.000 0.300 100 R C -0.719 175.609 176.300 0.045 0.000 0.984 100 R CA -0.668 55.395 56.100 -0.061 0.000 0.882 100 R CB 1.441 31.707 30.300 -0.057 0.000 1.180 100 R HN 0.140 nan 8.270 nan 0.000 0.444 101 Y N -1.313 118.972 120.300 -0.025 0.000 2.705 101 Y HA 0.435 4.985 4.550 -0.000 0.000 0.332 101 Y C -0.063 175.827 175.900 -0.018 0.000 1.221 101 Y CA -1.515 56.567 58.100 -0.030 0.000 1.059 101 Y CB 0.882 39.321 38.460 -0.035 0.000 1.298 101 Y HN 0.403 nan 8.280 nan 0.000 0.459 102 S N 3.418 119.215 115.700 0.162 0.000 3.959 102 S HA -0.033 4.437 4.470 -0.000 0.000 0.473 102 S C -1.442 173.131 174.600 -0.045 0.000 1.041 102 S CA -0.211 58.026 58.200 0.060 0.000 1.364 102 S CB -0.157 63.116 63.200 0.121 0.000 0.851 102 S HN 0.575 nan 8.310 nan 0.000 0.543 103 P HA -0.017 nan 4.420 nan 0.000 0.222 103 P C 0.760 178.016 177.300 -0.072 0.000 1.153 103 P CA 0.936 63.967 63.100 -0.115 0.000 0.798 103 P CB -0.052 31.580 31.700 -0.112 0.000 0.796 104 N N 0.628 119.294 118.700 -0.057 0.000 2.223 104 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 104 N C 1.872 177.367 175.510 -0.025 0.000 1.016 104 N CA 1.397 54.413 53.050 -0.056 0.000 0.863 104 N CB -1.066 37.387 38.487 -0.056 0.000 0.983 104 N HN 0.085 nan 8.380 nan 0.000 0.429 105 A N 0.952 123.780 122.820 0.013 0.000 1.892 105 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 105 A C 2.145 179.765 177.584 0.060 0.000 1.188 105 A CA 1.325 53.391 52.037 0.048 0.000 0.631 105 A CB -0.773 18.294 19.000 0.111 0.000 0.822 105 A HN 0.249 nan 8.150 nan 0.000 0.447 106 I N -0.618 119.996 120.570 0.073 0.000 2.333 106 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 106 I C 2.919 179.083 176.117 0.079 0.000 1.106 106 I CA 0.878 62.239 61.300 0.102 0.000 1.411 106 I CB -0.300 37.781 38.000 0.135 0.000 1.082 106 I HN 0.328 nan 8.210 nan 0.000 0.420 107 A N 0.507 123.329 122.820 0.003 0.000 1.902 107 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 107 A C 2.214 179.760 177.584 -0.064 0.000 1.181 107 A CA 1.638 53.645 52.037 -0.050 0.000 0.623 107 A CB -0.553 18.361 19.000 -0.144 0.000 0.818 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 E N -0.884 119.276 120.200 -0.065 0.000 2.150 108 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 108 E C 1.889 178.458 176.600 -0.052 0.000 0.985 108 E CA 1.028 57.376 56.400 -0.087 0.000 0.814 108 E CB -0.177 29.483 29.700 -0.067 0.000 0.752 108 E HN 0.553 nan 8.360 nan 0.000 0.466 109 L N 0.762 121.984 121.223 -0.003 0.000 2.109 109 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 109 L C 2.196 179.080 176.870 0.023 0.000 1.086 109 L CA 1.704 56.553 54.840 0.016 0.000 0.760 109 L CB -0.439 41.646 42.059 0.043 0.000 0.910 109 L HN -0.012 nan 8.230 nan 0.000 0.437 110 A N -0.837 122.019 122.820 0.059 0.000 1.908 110 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 110 A C 2.255 179.893 177.584 0.089 0.000 1.181 110 A CA 2.153 54.255 52.037 0.109 0.000 0.627 110 A CB -1.160 17.997 19.000 0.262 0.000 0.818 110 A HN 0.309 nan 8.150 nan 0.000 0.445 111 V N -0.430 119.448 119.914 -0.060 0.000 2.358 111 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 111 V C 2.733 178.786 176.094 -0.067 0.000 1.047 111 V CA 2.425 64.585 62.300 -0.233 0.000 1.035 111 V CB -1.122 30.370 31.823 -0.552 0.000 0.658 111 V HN 0.614 nan 8.190 nan 0.000 0.452 112 T N -0.693 113.830 114.554 -0.052 0.000 2.777 112 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 112 T C 1.925 176.627 174.700 0.003 0.000 1.040 112 T CA 1.375 63.460 62.100 -0.025 0.000 1.141 112 T CB -0.203 68.651 68.868 -0.023 0.000 0.868 112 T HN 0.529 nan 8.240 nan 0.000 0.444 113 Q N 0.672 120.478 119.800 0.011 0.000 2.050 113 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 113 Q C 2.780 178.792 176.000 0.020 0.000 0.980 113 Q CA 1.456 57.263 55.803 0.007 0.000 0.840 113 Q CB -0.343 28.386 28.738 -0.016 0.000 0.898 113 Q HN 0.553 nan 8.270 nan 0.000 0.424 114 A N 0.788 123.655 122.820 0.077 0.000 1.902 114 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 114 A C 2.045 179.664 177.584 0.058 0.000 1.181 114 A CA 1.395 53.499 52.037 0.111 0.000 0.623 114 A CB -0.353 18.833 19.000 0.310 0.000 0.818 114 A HN 0.236 nan 8.150 nan 0.000 0.443 115 M N -1.066 118.572 119.600 0.063 0.000 2.175 115 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 115 M C 2.242 178.521 176.300 -0.034 0.000 1.063 115 M CA 1.309 56.621 55.300 0.019 0.000 1.119 115 M CB -1.243 31.369 32.600 0.020 0.000 1.377 115 M HN 0.442 nan 8.290 nan 0.000 0.415 116 M N -0.470 119.116 119.600 -0.023 0.000 2.267 116 M HA -0.208 4.271 4.480 -0.000 0.000 0.263 116 M C 1.956 178.206 176.300 -0.083 0.000 1.063 116 M CA 1.330 56.613 55.300 -0.029 0.000 1.090 116 M CB -0.359 32.241 32.600 -0.001 0.000 1.392 116 M HN 0.200 nan 8.290 nan 0.000 0.422 117 L N -1.189 119.967 121.223 -0.113 0.000 2.145 117 L HA -0.085 4.254 4.340 -0.000 0.000 0.201 117 L C 2.313 178.905 176.870 -0.463 0.000 1.075 117 L CA 0.236 54.950 54.840 -0.209 0.000 0.773 117 L CB -0.553 41.446 42.059 -0.101 0.000 0.936 117 L HN 0.207 nan 8.230 nan 0.000 0.451 118 L N 0.246 121.290 121.223 -0.300 0.000 2.042 118 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 118 L C 2.326 178.951 176.870 -0.408 0.000 1.076 118 L CA 1.738 56.389 54.840 -0.315 0.000 0.749 118 L CB -0.248 41.734 42.059 -0.128 0.000 0.893 118 L HN 0.099 nan 8.230 nan 0.000 0.432 119 R N -1.378 118.957 120.500 -0.275 0.000 2.427 119 R HA 0.083 4.423 4.340 -0.000 0.000 0.262 119 R C -0.123 176.152 176.300 -0.043 0.000 0.943 119 R CA -0.023 56.014 56.100 -0.105 0.000 1.081 119 R CB -0.972 29.303 30.300 -0.042 0.000 1.166 119 R HN 0.564 nan 8.270 nan 0.000 0.534 120 H N -2.071 116.923 119.070 -0.127 0.000 2.776 120 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 120 H C 0.943 176.284 175.328 0.023 0.000 1.161 120 H CA 1.365 57.340 56.048 -0.122 0.000 1.147 120 H CB -1.785 27.803 29.762 -0.289 0.000 1.366 120 H HN 0.456 nan 8.280 nan 0.000 0.397 121 T N -4.639 109.955 114.554 0.068 0.000 3.014 121 T HA 0.193 4.543 4.350 -0.000 0.000 0.263 121 T C 2.254 177.005 174.700 0.086 0.000 1.078 121 T CA 0.624 62.773 62.100 0.081 0.000 1.135 121 T CB -0.003 68.892 68.868 0.045 0.000 0.895 121 T HN 0.521 nan 8.240 nan 0.000 0.480 122 A N 0.729 123.593 122.820 0.073 0.000 1.873 122 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 122 A C 2.133 179.752 177.584 0.059 0.000 1.186 122 A CA 1.366 53.436 52.037 0.055 0.000 0.616 122 A CB -1.225 17.784 19.000 0.015 0.000 0.823 122 A HN 0.585 nan 8.150 nan 0.000 0.442 123 Y N 1.196 121.490 120.300 -0.010 0.000 2.145 123 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 123 Y C 2.674 178.597 175.900 0.038 0.000 1.145 123 Y CA 2.469 60.588 58.100 0.031 0.000 1.148 123 Y CB -0.668 37.916 38.460 0.206 0.000 0.981 123 Y HN 0.302 nan 8.280 nan 0.000 0.507 124 T N -0.578 114.118 114.554 0.237 0.000 2.674 124 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 124 T C 1.850 176.549 174.700 -0.001 0.000 1.039 124 T CA 2.592 64.763 62.100 0.117 0.000 1.150 124 T CB -0.847 68.118 68.868 0.162 0.000 0.864 124 T HN 0.662 nan 8.240 nan 0.000 0.427 125 T N 1.150 115.718 114.554 0.024 0.000 2.915 125 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 125 T C 2.271 176.960 174.700 -0.019 0.000 1.071 125 T CA 1.380 63.483 62.100 0.004 0.000 1.132 125 T CB -0.620 68.270 68.868 0.038 0.000 0.878 125 T HN 0.479 nan 8.240 nan 0.000 0.479 126 S N 1.852 117.542 115.700 -0.016 0.000 2.399 126 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 126 S C 2.196 176.743 174.600 -0.088 0.000 1.022 126 S CA 0.600 58.802 58.200 0.004 0.000 0.983 126 S CB -0.431 62.773 63.200 0.007 0.000 0.803 126 S HN 0.588 nan 8.310 nan 0.000 0.480 127 R N 0.999 121.392 120.500 -0.178 0.000 2.062 127 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 127 R C 2.912 179.041 176.300 -0.284 0.000 1.125 127 R CA 1.668 57.630 56.100 -0.230 0.000 0.966 127 R CB -0.921 29.216 30.300 -0.272 0.000 0.861 127 R HN 0.747 nan 8.270 nan 0.000 0.433 128 T N -1.140 113.230 114.554 -0.306 0.000 2.915 128 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 128 T C 2.075 176.562 174.700 -0.355 0.000 1.071 128 T CA 0.929 62.715 62.100 -0.523 0.000 1.132 128 T CB -0.154 68.504 68.868 -0.350 0.000 0.878 128 T HN 0.206 nan 8.240 nan 0.000 0.479 129 A N 2.097 124.814 122.820 -0.170 0.000 2.024 129 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 129 A C 2.162 179.683 177.584 -0.104 0.000 1.164 129 A CA 1.289 53.271 52.037 -0.092 0.000 0.643 129 A CB -0.506 18.473 19.000 -0.035 0.000 0.806 129 A HN 0.614 nan 8.150 nan 0.000 0.451 130 K N -0.873 119.438 120.400 -0.149 0.000 2.446 130 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 130 K C -0.325 176.181 176.600 -0.158 0.000 1.027 130 K CA 0.032 56.246 56.287 -0.121 0.000 1.166 130 K CB 0.170 32.612 32.500 -0.097 0.000 0.869 130 K HN 0.442 nan 8.250 nan 0.000 0.504 131 K N 0.357 120.590 120.400 -0.278 0.000 3.160 131 K HA -0.239 4.081 4.320 -0.000 0.000 0.280 131 K C -0.526 175.850 176.600 -0.374 0.000 1.154 131 K CA 0.696 56.788 56.287 -0.326 0.000 0.822 131 K CB -1.834 30.696 32.500 0.051 0.000 1.239 131 K HN 0.383 nan 8.250 nan 0.000 0.489 132 N N 0.374 118.795 118.700 -0.466 0.000 2.527 132 N HA 0.241 4.981 4.740 -0.000 0.000 0.236 132 N C -0.275 175.008 175.510 -0.378 0.000 0.999 132 N CA -0.530 52.359 53.050 -0.268 0.000 0.935 132 N CB 0.369 38.758 38.487 -0.163 0.000 1.132 132 N HN 0.055 nan 8.380 nan 0.000 0.511 133 F N 1.888 121.844 119.950 0.010 0.000 2.639 133 F HA 0.304 4.830 4.527 -0.000 0.000 0.300 133 F C 0.871 176.687 175.800 0.026 0.000 1.109 133 F CA -0.441 57.570 58.000 0.019 0.000 1.335 133 F CB 0.098 39.108 39.000 0.018 0.000 1.014 133 F HN 0.206 nan 8.300 nan 0.000 0.537 134 K N 0.777 121.261 120.400 0.141 0.000 2.258 134 K HA 0.412 4.732 4.320 -0.000 0.000 0.264 134 K C -0.301 176.364 176.600 0.110 0.000 1.007 134 K CA -0.305 56.049 56.287 0.112 0.000 0.941 134 K CB 1.561 34.107 32.500 0.077 0.000 0.966 134 K HN -0.158 nan 8.250 nan 0.000 0.480 135 V N 3.327 123.301 119.914 0.099 0.000 2.417 135 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 135 V C -0.273 175.874 176.094 0.089 0.000 1.024 135 V CA -0.648 61.713 62.300 0.101 0.000 0.861 135 V CB 1.399 33.269 31.823 0.078 0.000 0.985 135 V HN 0.911 nan 8.190 nan 0.000 0.436 136 D N 4.009 124.481 120.400 0.119 0.000 2.553 136 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 136 D C 0.820 177.157 176.300 0.062 0.000 1.062 136 D CA -0.138 53.923 54.000 0.102 0.000 1.085 136 D CB 1.833 42.730 40.800 0.162 0.000 1.350 136 D HN 0.413 nan 8.370 nan 0.000 0.575 137 A N -0.309 122.537 122.820 0.044 0.000 1.930 137 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 137 A C 1.843 179.446 177.584 0.032 0.000 1.175 137 A CA 1.018 53.062 52.037 0.012 0.000 0.627 137 A CB -1.102 17.903 19.000 0.009 0.000 0.815 137 A HN 0.512 nan 8.150 nan 0.000 0.443 138 F N 0.464 120.312 119.950 -0.170 0.000 2.202 138 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 138 F C 2.065 177.462 175.800 -0.672 0.000 1.082 138 F CA 1.695 59.468 58.000 -0.380 0.000 1.313 138 F CB -0.394 38.306 39.000 -0.500 0.000 1.024 138 F HN 0.168 nan 8.300 nan 0.000 0.495 139 M N -1.114 118.240 119.600 -0.411 0.000 2.446 139 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 139 M C 0.223 176.366 176.300 -0.262 0.000 1.066 139 M CA 0.497 55.568 55.300 -0.382 0.000 1.087 139 M CB -0.522 32.094 32.600 0.027 0.000 1.406 139 M HN -0.001 nan 8.290 nan 0.000 0.459 140 F N 0.946 120.688 119.950 -0.346 0.000 2.538 140 F HA 0.152 4.679 4.527 -0.000 0.000 0.371 140 F C 0.236 175.924 175.800 -0.187 0.000 1.087 140 F CA -0.419 57.467 58.000 -0.190 0.000 1.250 140 F CB 0.387 39.313 39.000 -0.122 0.000 1.110 140 F HN -0.172 nan 8.300 nan 0.000 0.570 141 S N 4.766 120.231 115.700 -0.392 0.000 2.634 141 S HA 0.543 5.012 4.470 -0.000 0.000 0.296 141 S C -0.721 173.671 174.600 -0.346 0.000 1.104 141 S CA -1.164 56.908 58.200 -0.214 0.000 0.920 141 S CB 1.993 65.189 63.200 -0.007 0.000 1.111 141 S HN 0.472 nan 8.310 nan 0.000 0.493 142 K N 1.085 121.369 120.400 -0.194 0.000 2.098 142 K HA 0.368 4.688 4.320 -0.000 0.000 0.244 142 K C -0.378 176.150 176.600 -0.119 0.000 1.014 142 K CA -0.548 55.640 56.287 -0.164 0.000 0.917 142 K CB 0.543 32.979 32.500 -0.107 0.000 1.072 142 K HN 0.549 nan 8.250 nan 0.000 0.477 143 E N 0.767 120.910 120.200 -0.095 0.000 2.216 143 E HA 0.032 4.382 4.350 -0.000 0.000 0.279 143 E C 0.427 177.004 176.600 -0.039 0.000 0.997 143 E CA -0.321 56.043 56.400 -0.059 0.000 0.817 143 E CB 1.910 31.579 29.700 -0.052 0.000 1.096 143 E HN 0.242 nan 8.360 nan 0.000 0.393 144 V N 4.449 124.354 119.914 -0.015 0.000 2.626 144 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 144 V C 2.181 178.280 176.094 0.009 0.000 1.067 144 V CA 2.119 64.425 62.300 0.010 0.000 1.081 144 V CB -0.457 31.410 31.823 0.074 0.000 0.686 144 V HN 0.622 nan 8.190 nan 0.000 0.468 145 R N 0.415 120.915 120.500 -0.000 0.000 2.193 145 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 145 R C 1.385 177.676 176.300 -0.014 0.000 1.110 145 R CA 1.936 58.031 56.100 -0.008 0.000 0.988 145 R CB -0.662 29.628 30.300 -0.017 0.000 0.871 145 R HN 0.463 nan 8.270 nan 0.000 0.458 146 N N -0.325 118.362 118.700 -0.022 0.000 2.270 146 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 146 N C -0.629 174.864 175.510 -0.029 0.000 1.117 146 N CA -0.018 53.016 53.050 -0.025 0.000 0.845 146 N CB 0.321 38.788 38.487 -0.034 0.000 0.980 146 N HN 0.152 nan 8.380 nan 0.000 0.486 147 C N 0.301 119.582 119.300 -0.031 0.000 2.351 147 C HA 0.453 4.913 4.460 -0.000 0.000 0.359 147 C C 0.790 175.754 174.990 -0.043 0.000 1.193 147 C CA -0.491 58.500 59.018 -0.045 0.000 2.270 147 C CB 1.378 29.081 27.740 -0.063 0.000 2.369 147 C HN 0.176 nan 8.230 nan 0.000 0.553 148 T N 2.030 116.553 114.554 -0.053 0.000 2.771 148 T HA 0.443 4.793 4.350 -0.000 0.000 0.291 148 T C -0.291 174.344 174.700 -0.107 0.000 0.954 148 T CA -0.117 61.949 62.100 -0.057 0.000 1.045 148 T CB 0.697 69.539 68.868 -0.043 0.000 0.917 148 T HN 0.434 nan 8.240 nan 0.000 0.484 149 V N 2.858 122.687 119.914 -0.141 0.000 2.483 149 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 149 V C 0.663 176.670 176.094 -0.146 0.000 1.035 149 V CA -0.776 61.369 62.300 -0.257 0.000 0.896 149 V CB 1.882 33.358 31.823 -0.577 0.000 0.986 149 V HN 1.007 nan 8.190 nan 0.000 0.447 150 G N 3.176 111.905 108.800 -0.119 0.000 2.417 150 G HA2 0.585 4.545 3.960 -0.000 0.000 0.320 150 G HA3 0.585 4.545 3.960 -0.000 0.000 0.320 150 G C -1.094 173.825 174.900 0.032 0.000 1.204 150 G CA -0.380 44.703 45.100 -0.029 0.000 0.923 150 G HN 0.533 nan 8.290 nan 0.000 0.466 151 V N 3.144 123.109 119.914 0.086 0.000 2.357 151 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 151 V C -0.050 176.138 176.094 0.157 0.000 1.018 151 V CA -0.678 61.723 62.300 0.169 0.000 0.841 151 V CB 1.568 33.510 31.823 0.198 0.000 0.991 151 V HN 0.504 nan 8.190 nan 0.000 0.437 152 V N 4.545 124.566 119.914 0.177 0.000 2.320 152 V HA 0.783 4.903 4.120 -0.000 0.000 0.265 152 V C 0.696 176.884 176.094 0.156 0.000 1.048 152 V CA 0.351 62.746 62.300 0.159 0.000 0.865 152 V CB 0.537 32.479 31.823 0.198 0.000 1.043 152 V HN 1.232 nan 8.190 nan 0.000 0.474 153 G N 4.920 113.803 108.800 0.138 0.000 3.224 153 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.684 153 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.684 153 G C -0.727 174.266 174.900 0.156 0.000 1.180 153 G CA -0.872 44.312 45.100 0.139 0.000 1.099 153 G HN 0.637 nan 8.290 nan 0.000 0.476 154 L N 2.776 124.072 121.223 0.121 0.000 3.096 154 L HA 0.443 4.783 4.340 -0.000 0.000 0.247 154 L C 1.646 178.579 176.870 0.105 0.000 1.321 154 L CA 0.034 54.941 54.840 0.112 0.000 1.044 154 L CB 0.236 42.353 42.059 0.097 0.000 1.434 154 L HN 0.717 nan 8.230 nan 0.000 0.533 155 G N -0.246 108.616 108.800 0.104 0.000 2.525 155 G HA2 0.117 4.077 3.960 -0.000 0.000 0.276 155 G HA3 0.117 4.077 3.960 -0.000 0.000 0.276 155 G C 0.862 175.794 174.900 0.053 0.000 1.388 155 G CA -0.358 44.794 45.100 0.087 0.000 1.050 155 G HN 0.310 nan 8.290 nan 0.000 0.520 156 R N -1.145 119.372 120.500 0.028 0.000 2.083 156 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 156 R C 2.566 178.837 176.300 -0.048 0.000 1.137 156 R CA 1.529 57.623 56.100 -0.010 0.000 0.951 156 R CB -0.420 29.859 30.300 -0.035 0.000 0.851 156 R HN 0.497 nan 8.270 nan 0.000 0.434 157 I N -0.094 120.440 120.570 -0.061 0.000 2.163 157 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 157 I C 2.629 178.581 176.117 -0.275 0.000 1.081 157 I CA 1.481 62.698 61.300 -0.139 0.000 1.353 157 I CB -0.761 37.195 38.000 -0.072 0.000 1.054 157 I HN 0.328 nan 8.210 nan 0.000 0.407 158 G N 0.746 109.422 108.800 -0.207 0.000 2.476 158 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 158 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 158 G C 1.819 176.700 174.900 -0.031 0.000 1.164 158 G CA 0.631 45.638 45.100 -0.156 0.000 0.768 158 G HN 0.287 nan 8.290 nan 0.000 0.560 159 R N -0.390 120.127 120.500 0.028 0.000 2.081 159 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 159 R C 2.675 178.961 176.300 -0.024 0.000 1.131 159 R CA 1.176 57.345 56.100 0.116 0.000 0.960 159 R CB -0.506 29.882 30.300 0.146 0.000 0.856 159 R HN 0.327 nan 8.270 nan 0.000 0.436 160 V N 0.906 120.759 119.914 -0.101 0.000 2.427 160 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 160 V C 2.430 178.434 176.094 -0.150 0.000 1.051 160 V CA 1.801 64.006 62.300 -0.158 0.000 1.048 160 V CB -0.584 31.155 31.823 -0.140 0.000 0.666 160 V HN 0.383 nan 8.190 nan 0.000 0.456 161 A N 0.241 122.973 122.820 -0.147 0.000 1.877 161 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 161 A C 2.456 180.116 177.584 0.127 0.000 1.186 161 A CA 2.172 54.166 52.037 -0.073 0.000 0.620 161 A CB -0.854 18.086 19.000 -0.100 0.000 0.822 161 A HN 0.564 nan 8.150 nan 0.000 0.443 162 A N -0.819 122.103 122.820 0.169 0.000 1.908 162 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 162 A C 2.128 179.830 177.584 0.198 0.000 1.181 162 A CA 1.868 54.074 52.037 0.282 0.000 0.627 162 A CB -0.612 18.604 19.000 0.360 0.000 0.818 162 A HN 0.659 nan 8.150 nan 0.000 0.445 163 Q N -0.591 119.141 119.800 -0.114 0.000 2.084 163 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 163 Q C 2.025 177.990 176.000 -0.057 0.000 0.978 163 Q CA 1.641 57.265 55.803 -0.298 0.000 0.844 163 Q CB -0.312 28.090 28.738 -0.561 0.000 0.898 163 Q HN 0.758 nan 8.270 nan 0.000 0.426 164 I N -0.434 120.081 120.570 -0.091 0.000 2.202 164 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 164 I C 1.712 177.792 176.117 -0.062 0.000 1.091 164 I CA 1.065 62.289 61.300 -0.127 0.000 1.368 164 I CB -0.186 37.664 38.000 -0.250 0.000 1.058 164 I HN 0.134 nan 8.210 nan 0.000 0.410 165 F N 0.247 120.215 119.950 0.030 0.000 2.134 165 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 165 F C 2.657 178.494 175.800 0.063 0.000 1.097 165 F CA 1.964 59.990 58.000 0.043 0.000 1.264 165 F CB -0.945 38.092 39.000 0.062 0.000 1.001 165 F HN 0.135 nan 8.300 nan 0.000 0.479 166 H N -0.425 118.770 119.070 0.210 0.000 2.352 166 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 166 H C 2.440 177.819 175.328 0.083 0.000 1.097 166 H CA 1.755 57.888 56.048 0.142 0.000 1.311 166 H CB -0.698 29.166 29.762 0.170 0.000 1.377 166 H HN 0.193 nan 8.280 nan 0.000 0.504 167 G N -0.295 108.524 108.800 0.032 0.000 2.471 167 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 167 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 167 G C 1.430 176.289 174.900 -0.068 0.000 1.125 167 G CA 0.774 45.843 45.100 -0.052 0.000 0.775 167 G HN 0.437 nan 8.290 nan 0.000 0.548 168 M N -0.043 119.541 119.600 -0.027 0.000 2.595 168 M HA 0.242 4.722 4.480 -0.000 0.000 0.248 168 M C 1.828 178.114 176.300 -0.023 0.000 1.119 168 M CA 0.831 56.123 55.300 -0.014 0.000 1.079 168 M CB 0.563 33.182 32.600 0.032 0.000 1.472 168 M HN 0.348 nan 8.290 nan 0.000 0.501 169 G N 0.261 109.021 108.800 -0.067 0.000 2.192 169 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.193 169 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.193 169 G C 0.195 175.073 174.900 -0.037 0.000 0.999 169 G CA -0.170 44.880 45.100 -0.084 0.000 0.659 169 G HN 0.634 nan 8.290 nan 0.000 0.503 170 A N 0.173 123.011 122.820 0.029 0.000 2.346 170 A HA 0.668 4.988 4.320 -0.000 0.000 0.252 170 A C 0.702 178.335 177.584 0.082 0.000 1.089 170 A CA 1.099 53.168 52.037 0.053 0.000 0.797 170 A CB 0.303 19.349 19.000 0.077 0.000 1.047 170 A HN 0.735 nan 8.150 nan 0.000 0.494 171 T N 1.434 116.024 114.554 0.060 0.000 2.743 171 T HA 0.463 4.813 4.350 -0.000 0.000 0.293 171 T C -0.261 174.481 174.700 0.069 0.000 0.945 171 T CA -0.127 62.024 62.100 0.085 0.000 1.030 171 T CB 0.375 69.268 68.868 0.041 0.000 0.912 171 T HN 0.415 nan 8.240 nan 0.000 0.483 172 V N 6.131 126.115 119.914 0.115 0.000 2.459 172 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 172 V C 0.260 176.381 176.094 0.045 0.000 1.029 172 V CA -0.930 61.420 62.300 0.083 0.000 0.874 172 V CB 1.062 32.986 31.823 0.168 0.000 0.985 172 V HN 0.822 nan 8.190 nan 0.000 0.438 173 I N 1.375 121.957 120.570 0.020 0.000 2.957 173 I HA 1.104 5.274 4.170 -0.000 0.000 0.310 173 I C 0.114 176.246 176.117 0.024 0.000 1.063 173 I CA -0.743 60.563 61.300 0.010 0.000 1.033 173 I CB 2.555 40.552 38.000 -0.006 0.000 1.230 173 I HN 0.706 nan 8.210 nan 0.000 0.447 174 G N 1.398 110.211 108.800 0.022 0.000 2.646 174 G HA2 0.479 4.438 3.960 -0.000 0.000 0.291 174 G HA3 0.479 4.438 3.960 -0.000 0.000 0.291 174 G C -2.240 172.682 174.900 0.035 0.000 1.445 174 G CA -0.364 44.762 45.100 0.044 0.000 0.814 174 G HN 0.760 nan 8.290 nan 0.000 0.495 175 E N 0.418 120.649 120.200 0.052 0.000 2.266 175 E HA 0.562 4.911 4.350 -0.000 0.000 0.268 175 E C -1.817 174.813 176.600 0.050 0.000 0.879 175 E CA -0.520 55.905 56.400 0.042 0.000 0.762 175 E CB 2.824 32.549 29.700 0.042 0.000 1.199 175 E HN 0.524 nan 8.360 nan 0.000 0.422 176 D N 2.595 123.013 120.400 0.030 0.000 2.654 176 D HA 0.062 4.702 4.640 -0.000 0.000 0.231 176 D C 0.489 176.761 176.300 -0.046 0.000 1.239 176 D CA -0.527 53.482 54.000 0.015 0.000 0.790 176 D CB 2.552 43.386 40.800 0.056 0.000 1.480 176 D HN 0.275 nan 8.370 nan 0.000 0.442 177 V N 2.548 122.368 119.914 -0.157 0.000 2.469 177 V HA -0.071 4.049 4.120 -0.000 0.000 0.251 177 V C 0.194 176.087 176.094 -0.334 0.000 1.064 177 V CA 1.611 63.715 62.300 -0.328 0.000 1.066 177 V CB -0.290 31.201 31.823 -0.552 0.000 0.667 177 V HN 0.314 nan 8.190 nan 0.000 0.461 178 F N 0.266 120.230 119.950 0.025 0.000 2.440 178 F HA 0.454 4.981 4.527 0.000 0.000 0.328 178 F C 0.435 176.243 175.800 0.014 0.000 1.070 178 F CA -1.792 56.219 58.000 0.018 0.000 1.011 178 F CB 0.600 39.612 39.000 0.020 0.000 1.226 178 F HN -0.034 nan 8.300 nan 0.000 0.491 179 E N 2.515 122.848 120.200 0.223 0.000 2.415 179 E HA 0.119 4.469 4.350 -0.000 0.000 0.260 179 E C -1.024 175.634 176.600 0.097 0.000 1.016 179 E CA -0.157 56.310 56.400 0.113 0.000 0.924 179 E CB 0.263 30.006 29.700 0.072 0.000 0.961 179 E HN 0.284 nan 8.360 nan 0.000 0.459 180 I N 5.354 125.964 120.570 0.067 0.000 2.330 180 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 180 I C 0.258 176.380 176.117 0.008 0.000 1.001 180 I CA -0.446 60.884 61.300 0.050 0.000 1.193 180 I CB 1.016 39.049 38.000 0.056 0.000 1.345 180 I HN 0.474 nan 8.210 nan 0.000 0.461 181 K N 3.061 123.463 120.400 0.005 0.000 2.095 181 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 181 K C 0.857 177.443 176.600 -0.024 0.000 0.977 181 K CA -0.163 56.115 56.287 -0.015 0.000 0.900 181 K CB 1.196 33.691 32.500 -0.009 0.000 1.060 181 K HN 0.819 nan 8.250 nan 0.000 0.449 182 G N 1.420 110.194 108.800 -0.043 0.000 2.160 182 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 182 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 182 G C 0.432 175.270 174.900 -0.104 0.000 1.008 182 G CA 0.734 45.809 45.100 -0.042 0.000 0.724 182 G HN 0.710 nan 8.290 nan 0.000 0.514 183 I N -2.750 117.676 120.570 -0.240 0.000 4.139 183 I HA 0.304 4.474 4.170 -0.000 0.000 0.335 183 I C 1.926 177.594 176.117 -0.747 0.000 1.327 183 I CA 0.798 61.707 61.300 -0.650 0.000 1.112 183 I CB -0.187 37.499 38.000 -0.522 0.000 1.058 183 I HN 0.258 nan 8.210 nan 0.000 0.396 184 E N 1.703 121.686 120.200 -0.361 0.000 2.187 184 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 184 E C 0.918 177.371 176.600 -0.246 0.000 1.004 184 E CA 1.845 58.094 56.400 -0.252 0.000 0.813 184 E CB -0.566 29.052 29.700 -0.137 0.000 0.736 184 E HN 0.447 nan 8.360 nan 0.000 0.468 185 D N -0.224 120.037 120.400 -0.231 0.000 2.310 185 D HA -0.122 4.517 4.640 -0.000 0.000 0.212 185 D C 1.065 177.193 176.300 -0.287 0.000 0.965 185 D CA 1.070 54.986 54.000 -0.140 0.000 0.879 185 D CB 0.061 40.866 40.800 0.008 0.000 0.921 185 D HN 0.661 nan 8.370 nan 0.000 0.510 186 Y N -2.880 117.195 120.300 -0.376 0.000 2.515 186 Y HA 0.393 4.942 4.550 -0.001 0.000 0.267 186 Y C -0.061 175.667 175.900 -0.286 0.000 1.058 186 Y CA -1.055 56.654 58.100 -0.651 0.000 1.231 186 Y CB 0.105 38.323 38.460 -0.403 0.000 1.350 186 Y HN -0.061 nan 8.280 nan 0.000 0.554 187 C N 1.688 120.761 119.300 -0.379 0.000 2.891 187 C HA 0.691 5.150 4.460 -0.000 0.000 0.342 187 C C -0.603 174.282 174.990 -0.175 0.000 1.126 187 C CA -0.055 58.858 59.018 -0.175 0.000 1.322 187 C CB 1.013 28.678 27.740 -0.124 0.000 1.763 187 C HN 0.420 nan 8.230 nan 0.000 0.491 188 T N 4.691 119.195 114.554 -0.083 0.000 2.744 188 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 188 T C -0.334 174.341 174.700 -0.042 0.000 0.957 188 T CA 0.135 62.195 62.100 -0.066 0.000 1.002 188 T CB 1.139 69.982 68.868 -0.041 0.000 0.919 188 T HN 0.798 nan 8.240 nan 0.000 0.468 189 Q N 3.308 123.082 119.800 -0.043 0.000 2.288 189 Q HA 0.503 4.843 4.340 -0.000 0.000 0.258 189 Q C -0.341 175.651 176.000 -0.012 0.000 0.957 189 Q CA -0.458 55.333 55.803 -0.019 0.000 0.919 189 Q CB 0.462 29.192 28.738 -0.013 0.000 1.185 189 Q HN 0.652 nan 8.270 nan 0.000 0.408 190 V N 0.171 120.081 119.914 -0.006 0.000 3.105 190 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 190 V C -0.317 175.773 176.094 -0.006 0.000 1.287 190 V CA -0.621 61.674 62.300 -0.009 0.000 1.066 190 V CB 1.212 33.026 31.823 -0.014 0.000 1.105 190 V HN 0.882 nan 8.190 nan 0.000 0.462 191 S N 0.168 115.861 115.700 -0.012 0.000 2.593 191 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 191 S C 0.891 175.479 174.600 -0.020 0.000 1.334 191 S CA 0.235 58.428 58.200 -0.013 0.000 1.015 191 S CB 0.876 64.066 63.200 -0.017 0.000 0.912 191 S HN 1.236 nan 8.310 nan 0.000 0.541 192 L N 1.098 122.311 121.223 -0.017 0.000 2.043 192 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 192 L C 1.819 178.636 176.870 -0.087 0.000 1.075 192 L CA 2.065 56.885 54.840 -0.033 0.000 0.752 192 L CB -1.168 40.891 42.059 0.000 0.000 0.891 192 L HN 0.784 nan 8.230 nan 0.000 0.432 193 D N -0.747 119.611 120.400 -0.070 0.000 2.178 193 D HA -0.226 4.414 4.640 -0.000 0.000 0.201 193 D C 2.107 178.357 176.300 -0.083 0.000 0.980 193 D CA 1.311 55.260 54.000 -0.085 0.000 0.842 193 D CB 0.071 40.837 40.800 -0.056 0.000 0.948 193 D HN 0.576 nan 8.370 nan 0.000 0.472 194 E N 0.159 120.323 120.200 -0.060 0.000 2.107 194 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 194 E C 2.008 178.570 176.600 -0.062 0.000 0.982 194 E CA 0.429 56.798 56.400 -0.052 0.000 0.809 194 E CB 0.252 29.931 29.700 -0.035 0.000 0.756 194 E HN -0.018 nan 8.360 nan 0.000 0.459 195 V N 1.233 121.106 119.914 -0.069 0.000 2.343 195 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 195 V C 2.367 178.388 176.094 -0.121 0.000 1.051 195 V CA 1.508 63.764 62.300 -0.074 0.000 1.036 195 V CB -0.399 31.393 31.823 -0.051 0.000 0.654 195 V HN 0.340 nan 8.190 nan 0.000 0.451 196 L N -0.206 120.905 121.223 -0.186 0.000 2.056 196 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 196 L C 2.606 179.386 176.870 -0.149 0.000 1.078 196 L CA 1.884 56.573 54.840 -0.253 0.000 0.749 196 L CB -0.576 41.265 42.059 -0.362 0.000 0.901 196 L HN 0.428 nan 8.230 nan 0.000 0.433 197 E N 0.825 120.958 120.200 -0.110 0.000 2.072 197 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 197 E C 1.825 178.389 176.600 -0.060 0.000 0.985 197 E CA 1.274 57.629 56.400 -0.075 0.000 0.801 197 E CB 0.206 29.871 29.700 -0.058 0.000 0.750 197 E HN 0.420 nan 8.360 nan 0.000 0.452 198 K N -0.107 120.257 120.400 -0.059 0.000 2.354 198 K HA 0.176 4.495 4.320 -0.000 0.000 0.194 198 K C 0.087 176.658 176.600 -0.048 0.000 1.038 198 K CA -0.153 56.107 56.287 -0.046 0.000 1.052 198 K CB 0.919 33.396 32.500 -0.038 0.000 0.861 198 K HN -0.114 nan 8.250 nan 0.000 0.535 199 S N 1.846 117.511 115.700 -0.058 0.000 2.513 199 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 199 S C 0.239 174.806 174.600 -0.054 0.000 1.254 199 S CA -0.522 57.642 58.200 -0.061 0.000 1.053 199 S CB 1.146 64.308 63.200 -0.063 0.000 0.958 199 S HN 0.125 nan 8.310 nan 0.000 0.491 200 D N 1.519 121.881 120.400 -0.064 0.000 2.271 200 D HA 0.177 4.816 4.640 -0.000 0.000 0.206 200 D C 0.231 176.495 176.300 -0.061 0.000 0.967 200 D CA 0.950 54.917 54.000 -0.055 0.000 0.867 200 D CB 0.422 41.185 40.800 -0.061 0.000 0.960 200 D HN 0.402 nan 8.370 nan 0.000 0.509 201 I N 1.114 121.624 120.570 -0.100 0.000 2.582 201 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 201 I C -0.749 175.309 176.117 -0.099 0.000 1.066 201 I CA -0.629 60.605 61.300 -0.111 0.000 1.053 201 I CB 2.904 40.770 38.000 -0.224 0.000 1.241 201 I HN -0.337 nan 8.210 nan 0.000 0.421 202 I N 4.143 124.704 120.570 -0.015 0.000 2.436 202 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 202 I C -0.296 175.863 176.117 0.071 0.000 1.010 202 I CA -0.391 60.935 61.300 0.043 0.000 1.098 202 I CB 2.307 40.387 38.000 0.133 0.000 1.266 202 I HN 0.452 nan 8.210 nan 0.000 0.434 203 T N 6.856 121.464 114.554 0.089 0.000 2.824 203 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 203 T C -0.610 174.099 174.700 0.015 0.000 0.993 203 T CA -0.556 61.599 62.100 0.092 0.000 0.967 203 T CB 0.753 69.795 68.868 0.289 0.000 0.960 203 T HN 0.208 nan 8.240 nan 0.000 0.441 204 I N 6.020 126.473 120.570 -0.195 0.000 2.304 204 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 204 I C 0.549 176.356 176.117 -0.516 0.000 1.018 204 I CA -0.363 60.821 61.300 -0.193 0.000 1.260 204 I CB 0.748 38.678 38.000 -0.117 0.000 1.390 204 I HN 0.778 nan 8.210 nan 0.000 0.475 205 H N 4.510 123.632 119.070 0.087 0.000 2.637 205 H HA 0.450 5.006 4.556 -0.000 0.000 0.245 205 H C 0.261 175.635 175.328 0.077 0.000 1.190 205 H CA -0.202 55.894 56.048 0.080 0.000 0.934 205 H CB 1.065 30.877 29.762 0.084 0.000 1.950 205 H HN 0.629 nan 8.280 nan 0.000 0.614 206 A N 2.384 125.279 122.820 0.125 0.000 2.279 206 A HA 0.534 4.854 4.320 -0.000 0.000 0.303 206 A C -2.018 175.631 177.584 0.107 0.000 1.108 206 A CA -1.368 50.733 52.037 0.107 0.000 0.830 206 A CB 0.573 19.621 19.000 0.080 0.000 1.106 206 A HN 0.005 nan 8.150 nan 0.000 0.493 207 P HA 0.123 nan 4.420 nan 0.000 0.274 207 P C -1.225 176.154 177.300 0.132 0.000 1.231 207 P CA 0.030 63.198 63.100 0.113 0.000 0.790 207 P CB 0.313 32.063 31.700 0.083 0.000 0.951 208 Y N 2.656 122.975 120.300 0.032 0.000 2.365 208 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 208 Y C -0.236 175.675 175.900 0.018 0.000 1.016 208 Y CA -0.715 57.395 58.100 0.017 0.000 1.196 208 Y CB 0.005 38.477 38.460 0.019 0.000 1.167 208 Y HN 0.164 nan 8.280 nan 0.000 0.509 209 I N 8.109 128.349 120.570 -0.549 0.000 2.359 209 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 209 I C 1.011 176.681 176.117 -0.745 0.000 1.018 209 I CA -0.483 60.509 61.300 -0.513 0.000 1.173 209 I CB 1.433 39.294 38.000 -0.231 0.000 1.326 209 I HN 0.648 nan 8.210 nan 0.000 0.462 210 K N 3.653 123.579 120.400 -0.789 0.000 2.160 210 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 210 K C 1.323 177.794 176.600 -0.214 0.000 1.047 210 K CA 1.797 57.769 56.287 -0.524 0.000 0.930 210 K CB 0.136 32.521 32.500 -0.193 0.000 0.720 210 K HN 0.642 nan 8.250 nan 0.000 0.450 211 E N -0.498 119.598 120.200 -0.174 0.000 2.299 211 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 211 E C 1.242 177.800 176.600 -0.071 0.000 0.998 211 E CA 0.797 57.144 56.400 -0.087 0.000 0.851 211 E CB -0.098 29.562 29.700 -0.066 0.000 0.795 211 E HN 0.400 nan 8.360 nan 0.000 0.492 212 N N 0.783 119.422 118.700 -0.102 0.000 2.300 212 N HA 0.027 4.766 4.740 -0.000 0.000 0.179 212 N C 0.968 176.470 175.510 -0.014 0.000 1.016 212 N CA 0.275 53.291 53.050 -0.058 0.000 0.876 212 N CB 0.130 38.577 38.487 -0.066 0.000 0.979 212 N HN 0.213 nan 8.380 nan 0.000 0.432 213 G N 0.897 109.697 108.800 0.000 0.000 2.642 213 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 213 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 213 G C -0.353 174.659 174.900 0.186 0.000 1.338 213 G CA -0.479 44.694 45.100 0.123 0.000 0.883 213 G HN 0.449 nan 8.290 nan 0.000 0.570 214 A N -1.080 121.819 122.820 0.131 0.000 2.498 214 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 214 A C 1.590 179.181 177.584 0.011 0.000 1.068 214 A CA 0.811 52.884 52.037 0.061 0.000 0.766 214 A CB 0.826 19.817 19.000 -0.015 0.000 1.003 214 A HN 1.782 nan 8.150 nan 0.000 0.497 215 V N 2.604 122.493 119.914 -0.042 0.000 2.535 215 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 215 V C 0.976 176.858 176.094 -0.352 0.000 1.045 215 V CA 1.125 63.366 62.300 -0.099 0.000 1.058 215 V CB -0.102 31.677 31.823 -0.072 0.000 0.689 215 V HN 0.579 nan 8.190 nan 0.000 0.461 216 V N 3.022 122.610 119.914 -0.542 0.000 2.313 216 V HA 0.250 4.369 4.120 -0.000 0.000 0.252 216 V C 0.568 176.493 176.094 -0.282 0.000 1.112 216 V CA 0.194 62.023 62.300 -0.784 0.000 0.984 216 V CB -0.299 31.110 31.823 -0.690 0.000 1.157 216 V HN 0.659 nan 8.190 nan 0.000 0.493 217 T N 1.668 116.161 114.554 -0.101 0.000 2.919 217 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 217 T C 1.184 175.921 174.700 0.062 0.000 1.020 217 T CA -0.799 61.303 62.100 0.002 0.000 0.994 217 T CB 1.539 70.436 68.868 0.048 0.000 1.180 217 T HN 0.325 nan 8.240 nan 0.000 0.566 218 R N 0.112 120.637 120.500 0.041 0.000 2.091 218 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 218 R C 1.587 177.933 176.300 0.076 0.000 1.136 218 R CA 1.845 57.972 56.100 0.046 0.000 0.959 218 R CB -0.382 29.932 30.300 0.022 0.000 0.856 218 R HN 0.642 nan 8.270 nan 0.000 0.437 219 D N -0.264 120.187 120.400 0.086 0.000 2.183 219 D HA -0.119 4.520 4.640 -0.000 0.000 0.203 219 D C 1.464 177.835 176.300 0.118 0.000 0.969 219 D CA 0.685 54.734 54.000 0.080 0.000 0.842 219 D CB -0.152 40.686 40.800 0.063 0.000 0.957 219 D HN 0.076 nan 8.370 nan 0.000 0.484 220 F N 1.381 121.330 119.950 -0.003 0.000 2.075 220 F HA -0.136 4.390 4.527 -0.000 0.000 0.297 220 F C 2.082 177.881 175.800 -0.001 0.000 1.113 220 F CA 1.246 59.246 58.000 -0.000 0.000 1.218 220 F CB -0.359 38.642 39.000 0.003 0.000 0.984 220 F HN -0.139 nan 8.300 nan 0.000 0.472 221 L N 0.320 121.750 121.223 0.346 0.000 2.042 221 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 221 L C 2.554 179.469 176.870 0.075 0.000 1.076 221 L CA 1.786 56.749 54.840 0.205 0.000 0.749 221 L CB -0.791 41.352 42.059 0.141 0.000 0.893 221 L HN 0.132 nan 8.230 nan 0.000 0.432 222 K N 0.645 121.078 120.400 0.055 0.000 2.103 222 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 222 K C 1.906 178.500 176.600 -0.011 0.000 1.048 222 K CA 1.406 57.704 56.287 0.019 0.000 0.930 222 K CB 0.094 32.605 32.500 0.018 0.000 0.716 222 K HN 0.226 nan 8.250 nan 0.000 0.444 223 K N -0.116 120.259 120.400 -0.042 0.000 2.486 223 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 223 K C 0.607 177.149 176.600 -0.097 0.000 1.033 223 K CA 0.157 56.397 56.287 -0.079 0.000 1.004 223 K CB 0.102 32.529 32.500 -0.123 0.000 0.798 223 K HN 0.156 nan 8.250 nan 0.000 0.495 224 M N 1.109 120.659 119.600 -0.085 0.000 2.198 224 M HA 0.071 4.550 4.480 -0.000 0.000 0.315 224 M C 0.081 176.362 176.300 -0.032 0.000 1.134 224 M CA 0.133 55.391 55.300 -0.070 0.000 1.171 224 M CB 0.529 33.115 32.600 -0.023 0.000 1.413 224 M HN -0.147 nan 8.290 nan 0.000 0.467 225 K N 1.192 121.576 120.400 -0.026 0.000 2.350 225 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 225 K C -0.903 175.702 176.600 0.009 0.000 1.027 225 K CA -0.340 55.941 56.287 -0.011 0.000 0.969 225 K CB 0.283 32.775 32.500 -0.013 0.000 0.954 225 K HN 0.418 nan 8.250 nan 0.000 0.474 226 D N 1.183 121.591 120.400 0.014 0.000 2.493 226 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 226 D C 1.271 177.596 176.300 0.042 0.000 1.142 226 D CA 1.410 55.427 54.000 0.029 0.000 0.872 226 D CB 0.833 41.649 40.800 0.027 0.000 1.173 226 D HN 0.766 nan 8.370 nan 0.000 0.467 227 G N 1.383 110.219 108.800 0.060 0.000 2.205 227 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 227 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 227 G C 0.612 175.552 174.900 0.067 0.000 0.980 227 G CA 0.385 45.535 45.100 0.084 0.000 0.632 227 G HN 0.873 nan 8.290 nan 0.000 0.533 228 A N -0.299 122.549 122.820 0.047 0.000 2.448 228 A HA 0.618 4.938 4.320 -0.000 0.000 0.239 228 A C 0.554 178.171 177.584 0.055 0.000 1.080 228 A CA 0.517 52.574 52.037 0.034 0.000 0.779 228 A CB 0.264 19.276 19.000 0.020 0.000 1.026 228 A HN 0.854 nan 8.150 nan 0.000 0.499 229 I N 0.580 121.172 120.570 0.037 0.000 2.392 229 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 229 I C -0.465 175.702 176.117 0.084 0.000 0.985 229 I CA -0.440 60.893 61.300 0.054 0.000 1.221 229 I CB 1.556 39.558 38.000 0.003 0.000 1.366 229 I HN 0.574 nan 8.210 nan 0.000 0.467 230 L N 7.553 128.864 121.223 0.146 0.000 2.385 230 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 230 L C -1.198 175.742 176.870 0.116 0.000 0.990 230 L CA -0.407 54.548 54.840 0.192 0.000 0.821 230 L CB 1.883 44.127 42.059 0.308 0.000 1.279 230 L HN 0.311 nan 8.230 nan 0.000 0.412 231 V N 4.140 124.075 119.914 0.035 0.000 2.588 231 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 231 V C -0.960 175.068 176.094 -0.109 0.000 1.042 231 V CA -0.626 61.612 62.300 -0.104 0.000 0.877 231 V CB 1.942 33.754 31.823 -0.018 0.000 0.996 231 V HN 0.802 nan 8.190 nan 0.000 0.425 232 N N 2.852 121.429 118.700 -0.206 0.000 2.623 232 N HA 0.317 5.057 4.740 -0.000 0.000 0.256 232 N C -0.418 175.013 175.510 -0.132 0.000 1.045 232 N CA -0.319 52.654 53.050 -0.128 0.000 0.863 232 N CB 1.176 39.661 38.487 -0.003 0.000 1.182 232 N HN 0.605 nan 8.380 nan 0.000 0.523 233 C N 2.475 121.700 119.300 -0.126 0.000 2.563 233 C HA 0.610 5.070 4.460 -0.000 0.000 0.307 233 C C 1.614 176.595 174.990 -0.015 0.000 1.371 233 C CA -0.022 58.968 59.018 -0.047 0.000 1.772 233 C CB -1.726 26.033 27.740 0.032 0.000 2.283 233 C HN 0.793 nan 8.230 nan 0.000 0.570 234 A N 1.074 123.859 122.820 -0.059 0.000 2.383 234 A HA 0.548 4.868 4.320 -0.000 0.000 0.225 234 A C 0.594 178.173 177.584 -0.009 0.000 1.946 234 A CA 0.615 52.651 52.037 -0.002 0.000 0.739 234 A CB 0.255 19.241 19.000 -0.024 0.000 1.405 234 A HN 0.388 nan 8.150 nan 0.000 0.548 235 R N -1.786 118.693 120.500 -0.036 0.000 2.698 235 R HA 0.387 4.727 4.340 -0.000 0.000 0.275 235 R C 0.929 177.155 176.300 -0.122 0.000 1.001 235 R CA 0.020 56.077 56.100 -0.071 0.000 0.896 235 R CB 0.981 31.271 30.300 -0.017 0.000 1.218 235 R HN 0.478 nan 8.270 nan 0.000 0.462 236 G N 0.947 109.655 108.800 -0.154 0.000 2.469 236 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 236 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 236 G C 0.702 175.489 174.900 -0.188 0.000 1.136 236 G CA 0.793 45.807 45.100 -0.143 0.000 0.759 236 G HN 0.464 nan 8.290 nan 0.000 0.562 237 Q N -0.253 119.334 119.800 -0.355 0.000 2.435 237 Q HA 0.277 4.617 4.340 -0.000 0.000 0.207 237 Q C 2.297 178.058 176.000 -0.399 0.000 0.956 237 Q CA 0.099 55.577 55.803 -0.542 0.000 0.917 237 Q CB -0.077 27.903 28.738 -1.262 0.000 0.997 237 Q HN 0.448 nan 8.270 nan 0.000 0.497 238 L N -0.007 121.082 121.223 -0.223 0.000 2.362 238 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 238 L C 0.614 177.423 176.870 -0.102 0.000 1.134 238 L CA 0.074 54.880 54.840 -0.057 0.000 0.807 238 L CB 0.018 42.065 42.059 -0.021 0.000 0.927 238 L HN 0.125 nan 8.230 nan 0.000 0.447 239 V N -4.205 115.643 119.914 -0.110 0.000 2.680 239 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 239 V C -0.605 175.426 176.094 -0.104 0.000 1.052 239 V CA -1.061 61.165 62.300 -0.124 0.000 0.908 239 V CB 2.058 33.823 31.823 -0.097 0.000 1.001 239 V HN -0.094 nan 8.190 nan 0.000 0.431 240 D N 3.585 123.919 120.400 -0.110 0.000 2.359 240 D HA 0.198 4.838 4.640 -0.000 0.000 0.250 240 D C 1.245 177.486 176.300 -0.099 0.000 1.264 240 D CA 0.484 54.434 54.000 -0.084 0.000 0.911 240 D CB 1.397 42.155 40.800 -0.069 0.000 1.056 240 D HN 0.775 nan 8.370 nan 0.000 0.499 241 T N 3.031 117.542 114.554 -0.071 0.000 2.684 241 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 241 T C 1.592 176.247 174.700 -0.075 0.000 1.036 241 T CA 1.223 63.284 62.100 -0.065 0.000 1.148 241 T CB -0.006 68.882 68.868 0.033 0.000 0.863 241 T HN 0.560 nan 8.240 nan 0.000 0.436 242 E N 0.752 120.921 120.200 -0.052 0.000 2.085 242 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 242 E C 2.406 178.972 176.600 -0.057 0.000 0.994 242 E CA 1.029 57.401 56.400 -0.046 0.000 0.801 242 E CB -0.214 29.463 29.700 -0.039 0.000 0.743 242 E HN 0.482 nan 8.360 nan 0.000 0.453 243 A N 0.329 123.111 122.820 -0.064 0.000 1.933 243 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 243 A C 2.385 179.918 177.584 -0.085 0.000 1.175 243 A CA 1.409 53.411 52.037 -0.058 0.000 0.628 243 A CB -0.602 18.368 19.000 -0.049 0.000 0.814 243 A HN 0.229 nan 8.150 nan 0.000 0.444 244 V N 0.150 119.971 119.914 -0.154 0.000 2.343 244 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 244 V C 2.416 178.402 176.094 -0.179 0.000 1.051 244 V CA 1.979 64.129 62.300 -0.251 0.000 1.036 244 V CB -0.652 30.837 31.823 -0.556 0.000 0.654 244 V HN 0.583 nan 8.190 nan 0.000 0.451 245 I N -0.063 120.429 120.570 -0.129 0.000 2.151 245 I HA -0.314 3.855 4.170 -0.000 0.000 0.243 245 I C 2.549 178.646 176.117 -0.034 0.000 1.080 245 I CA 1.911 63.176 61.300 -0.057 0.000 1.339 245 I CB -0.415 37.571 38.000 -0.024 0.000 1.039 245 I HN 0.398 nan 8.210 nan 0.000 0.409 246 E N 0.640 120.819 120.200 -0.035 0.000 2.110 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 246 E C 2.282 178.874 176.600 -0.013 0.000 0.988 246 E CA 1.280 57.669 56.400 -0.019 0.000 0.804 246 E CB -0.192 29.497 29.700 -0.017 0.000 0.745 246 E HN 0.544 nan 8.360 nan 0.000 0.458 247 A N 0.686 123.495 122.820 -0.018 0.000 1.968 247 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 247 A C 2.407 179.998 177.584 0.011 0.000 1.169 247 A CA 0.749 52.786 52.037 0.000 0.000 0.638 247 A CB -0.266 18.736 19.000 0.004 0.000 0.812 247 A HN 0.095 nan 8.150 nan 0.000 0.446 248 V N 0.089 120.005 119.914 0.004 0.000 2.323 248 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 248 V C 2.352 178.456 176.094 0.015 0.000 1.041 248 V CA 2.106 64.423 62.300 0.028 0.000 1.025 248 V CB -0.806 31.043 31.823 0.044 0.000 0.656 248 V HN 0.611 nan 8.190 nan 0.000 0.451 249 E N 0.816 121.019 120.200 0.006 0.000 2.118 249 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 249 E C 2.292 178.890 176.600 -0.004 0.000 0.992 249 E CA 1.719 58.118 56.400 -0.001 0.000 0.804 249 E CB -0.210 29.489 29.700 -0.001 0.000 0.741 249 E HN 0.744 nan 8.360 nan 0.000 0.458 250 S N -0.987 114.714 115.700 0.001 0.000 2.489 250 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 250 S C 1.705 176.309 174.600 0.007 0.000 0.995 250 S CA 0.610 58.812 58.200 0.003 0.000 0.934 250 S CB 0.432 63.635 63.200 0.006 0.000 0.771 250 S HN 0.390 nan 8.310 nan 0.000 0.522 251 G N 1.552 110.360 108.800 0.014 0.000 2.176 251 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 251 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 251 G C 0.787 175.713 174.900 0.042 0.000 0.979 251 G CA 0.690 45.807 45.100 0.028 0.000 0.641 251 G HN 0.641 nan 8.290 nan 0.000 0.530 252 K N 0.295 120.716 120.400 0.035 0.000 2.032 252 K HA 0.092 4.412 4.320 -0.000 0.000 0.209 252 K C 1.164 177.797 176.600 0.056 0.000 1.048 252 K CA 1.258 57.569 56.287 0.039 0.000 0.927 252 K CB -0.243 32.277 32.500 0.032 0.000 0.712 252 K HN 0.483 nan 8.250 nan 0.000 0.441 253 L N 0.408 121.670 121.223 0.065 0.000 2.275 253 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 253 L C 1.431 178.369 176.870 0.113 0.000 1.046 253 L CA -0.296 54.598 54.840 0.091 0.000 0.805 253 L CB 1.672 43.791 42.059 0.101 0.000 1.193 253 L HN 0.356 nan 8.230 nan 0.000 0.426 254 G N 2.454 111.335 108.800 0.134 0.000 2.422 254 G HA2 0.156 4.116 3.960 -0.000 0.000 0.218 254 G HA3 0.156 4.116 3.960 -0.000 0.000 0.218 254 G C 0.571 175.608 174.900 0.228 0.000 1.146 254 G CA 0.815 46.040 45.100 0.208 0.000 0.769 254 G HN 0.766 nan 8.290 nan 0.000 0.547 255 G N -2.391 106.508 108.800 0.166 0.000 2.601 255 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 255 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 255 G C -2.358 172.666 174.900 0.207 0.000 1.456 255 G CA -0.668 44.535 45.100 0.171 0.000 0.804 255 G HN 0.195 nan 8.290 nan 0.000 0.499 256 Y N 0.348 120.682 120.300 0.057 0.000 2.386 256 Y HA 0.683 5.232 4.550 -0.000 0.000 0.334 256 Y C 0.069 175.997 175.900 0.047 0.000 1.002 256 Y CA -0.672 57.456 58.100 0.047 0.000 1.068 256 Y CB 2.133 40.620 38.460 0.045 0.000 1.203 256 Y HN 0.863 nan 8.280 nan 0.000 0.443 257 G N 3.260 111.758 108.800 -0.503 0.000 2.452 257 G HA2 0.607 4.567 3.960 -0.000 0.000 0.324 257 G HA3 0.607 4.567 3.960 -0.000 0.000 0.324 257 G C -1.395 173.079 174.900 -0.710 0.000 1.214 257 G CA -0.576 44.264 45.100 -0.433 0.000 0.947 257 G HN 1.125 nan 8.290 nan 0.000 0.478 258 C N 0.632 119.666 119.300 -0.444 0.000 2.985 258 C HA 0.747 5.207 4.460 -0.000 0.000 0.314 258 C C -0.024 174.895 174.990 -0.118 0.000 1.215 258 C CA -0.823 58.010 59.018 -0.308 0.000 1.414 258 C CB 1.792 29.386 27.740 -0.244 0.000 1.842 258 C HN 0.648 nan 8.230 nan 0.000 0.477 259 D N 0.375 120.733 120.400 -0.070 0.000 2.433 259 D HA 0.321 4.960 4.640 -0.000 0.000 0.211 259 D C 0.279 176.610 176.300 0.051 0.000 1.114 259 D CA 0.516 54.497 54.000 -0.033 0.000 0.837 259 D CB 0.808 41.602 40.800 -0.010 0.000 0.984 259 D HN 1.017 nan 8.370 nan 0.000 0.505 260 V N -1.719 118.236 119.914 0.068 0.000 3.012 260 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 260 V C -1.077 174.998 176.094 -0.032 0.000 1.166 260 V CA -0.986 61.323 62.300 0.015 0.000 0.974 260 V CB 1.903 33.605 31.823 -0.201 0.000 1.040 260 V HN -0.092 nan 8.190 nan 0.000 0.428 261 L N 1.448 122.541 121.223 -0.216 0.000 2.393 261 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 261 L C -0.908 175.881 176.870 -0.135 0.000 1.002 261 L CA -0.611 54.111 54.840 -0.197 0.000 0.818 261 L CB 2.202 43.981 42.059 -0.466 0.000 1.369 261 L HN 0.769 nan 8.230 nan 0.000 0.412 262 D N 1.431 121.825 120.400 -0.010 0.000 2.342 262 D HA 0.346 4.985 4.640 -0.000 0.000 0.260 262 D C 0.937 177.299 176.300 0.104 0.000 1.278 262 D CA 1.486 55.479 54.000 -0.012 0.000 0.910 262 D CB 0.723 41.500 40.800 -0.037 0.000 1.079 262 D HN 0.736 nan 8.370 nan 0.000 0.496 263 G N 3.752 112.576 108.800 0.040 0.000 2.144 263 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 263 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 263 G C 0.933 175.918 174.900 0.141 0.000 0.988 263 G CA 0.445 45.588 45.100 0.072 0.000 0.659 263 G HN 0.615 nan 8.290 nan 0.000 0.522 264 E N 0.107 120.233 120.200 -0.124 0.000 2.267 264 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 264 E C 2.378 178.741 176.600 -0.394 0.000 0.998 264 E CA 1.482 57.505 56.400 -0.627 0.000 0.830 264 E CB -0.360 28.489 29.700 -1.417 0.000 0.751 264 E HN 1.058 nan 8.360 nan 0.000 0.491 265 A N 1.915 124.650 122.820 -0.142 0.000 2.070 265 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 265 A C 2.392 179.976 177.584 0.000 0.000 1.159 265 A CA 1.589 53.604 52.037 -0.038 0.000 0.656 265 A CB -0.700 18.313 19.000 0.022 0.000 0.800 265 A HN 0.473 nan 8.150 nan 0.000 0.453 266 S N -0.451 115.267 115.700 0.029 0.000 2.447 266 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 266 S C 1.503 176.160 174.600 0.095 0.000 1.006 266 S CA 1.622 59.858 58.200 0.060 0.000 0.957 266 S CB -0.554 62.681 63.200 0.058 0.000 0.773 266 S HN 1.108 nan 8.310 nan 0.000 0.507 267 V N -4.436 115.536 119.914 0.098 0.000 3.250 267 V HA 0.499 4.619 4.120 -0.000 0.000 0.240 267 V C 0.455 176.677 176.094 0.213 0.000 1.275 267 V CA -0.702 61.681 62.300 0.137 0.000 1.206 267 V CB -0.855 31.062 31.823 0.155 0.000 0.976 267 V HN 0.238 nan 8.190 nan 0.000 0.467 268 F N 3.064 122.992 119.950 -0.036 0.000 2.578 268 F HA 0.576 5.103 4.527 -0.000 0.000 0.376 268 F C 1.750 177.510 175.800 -0.068 0.000 1.085 268 F CA 0.808 58.773 58.000 -0.058 0.000 1.260 268 F CB -0.065 38.905 39.000 -0.049 0.000 1.095 268 F HN 0.471 nan 8.300 nan 0.000 0.573 269 G N 2.716 111.559 108.800 0.072 0.000 2.199 269 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 269 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 269 G C 0.328 175.228 174.900 0.001 0.000 0.982 269 G CA -0.068 45.027 45.100 -0.007 0.000 0.632 269 G HN 0.556 nan 8.290 nan 0.000 0.529 270 K N 0.439 120.857 120.400 0.029 0.000 2.156 270 K HA 0.497 4.816 4.320 -0.000 0.000 0.254 270 K C -1.232 175.377 176.600 0.016 0.000 0.950 270 K CA -0.804 55.496 56.287 0.022 0.000 0.849 270 K CB 1.485 34.005 32.500 0.035 0.000 1.100 270 K HN 0.054 nan 8.250 nan 0.000 0.434 271 D N 3.187 123.592 120.400 0.008 0.000 2.428 271 D HA 0.136 4.775 4.640 -0.000 0.000 0.221 271 D C -0.185 176.120 176.300 0.009 0.000 1.123 271 D CA -0.228 53.773 54.000 0.003 0.000 0.869 271 D CB 0.379 41.178 40.800 -0.002 0.000 1.032 271 D HN 0.409 nan 8.370 nan 0.000 0.506 272 L N 2.976 124.207 121.223 0.014 0.000 2.872 272 L HA 0.246 4.586 4.340 -0.000 0.000 0.245 272 L C 0.918 177.794 176.870 0.011 0.000 1.211 272 L CA -0.375 54.476 54.840 0.018 0.000 1.013 272 L CB -0.099 41.980 42.059 0.035 0.000 1.326 272 L HN 0.373 nan 8.230 nan 0.000 0.525 273 E N 0.904 121.105 120.200 0.001 0.000 2.465 273 E HA 0.145 4.494 4.350 -0.000 0.000 0.260 273 E C 1.288 177.888 176.600 -0.000 0.000 0.980 273 E CA 1.037 57.434 56.400 -0.005 0.000 0.927 273 E CB 0.423 30.116 29.700 -0.013 0.000 0.934 273 E HN 0.367 nan 8.360 nan 0.000 0.459 274 G N 3.295 112.095 108.800 0.000 0.000 2.199 274 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.254 274 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.254 274 G C 0.012 174.916 174.900 0.006 0.000 0.982 274 G CA 0.367 45.468 45.100 0.002 0.000 0.632 274 G HN 0.567 nan 8.290 nan 0.000 0.529 275 Q N 0.010 119.815 119.800 0.010 0.000 2.235 275 Q HA 0.516 4.856 4.340 -0.000 0.000 0.256 275 Q C 0.106 176.116 176.000 0.017 0.000 0.951 275 Q CA -0.720 55.091 55.803 0.012 0.000 0.890 275 Q CB 1.677 30.424 28.738 0.014 0.000 1.279 275 Q HN 0.290 nan 8.270 nan 0.000 0.444 276 K N 2.575 122.984 120.400 0.014 0.000 2.379 276 K HA 0.157 4.477 4.320 -0.000 0.000 0.284 276 K C -0.721 175.892 176.600 0.021 0.000 1.044 276 K CA -0.174 56.123 56.287 0.016 0.000 0.974 276 K CB 0.347 32.851 32.500 0.008 0.000 0.962 276 K HN 0.512 nan 8.250 nan 0.000 0.474 277 L N 4.656 125.901 121.223 0.036 0.000 2.426 277 L HA 0.038 4.377 4.340 -0.000 0.000 0.271 277 L C 1.384 178.262 176.870 0.012 0.000 1.169 277 L CA -0.029 54.842 54.840 0.051 0.000 0.836 277 L CB 0.873 42.998 42.059 0.111 0.000 1.112 277 L HN 0.840 nan 8.230 nan 0.000 0.465 278 E N 1.086 121.283 120.200 -0.005 0.000 2.106 278 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 278 E C 0.536 177.071 176.600 -0.108 0.000 0.984 278 E CA 0.685 57.056 56.400 -0.049 0.000 0.806 278 E CB 0.060 29.733 29.700 -0.046 0.000 0.750 278 E HN 0.454 nan 8.360 nan 0.000 0.458 279 N N 1.149 119.740 118.700 -0.180 0.000 2.406 279 N HA 0.020 4.760 4.740 -0.000 0.000 0.251 279 N C -1.878 173.505 175.510 -0.213 0.000 1.069 279 N CA -1.864 50.976 53.050 -0.350 0.000 0.947 279 N CB 1.189 39.136 38.487 -0.900 0.000 1.111 279 N HN -0.143 nan 8.380 nan 0.000 0.497 280 P HA -0.081 nan 4.420 nan 0.000 0.223 280 P C 1.495 178.779 177.300 -0.027 0.000 1.151 280 P CA 0.783 63.847 63.100 -0.060 0.000 0.787 280 P CB 0.527 32.192 31.700 -0.058 0.000 0.788 281 L N -1.920 119.258 121.223 -0.075 0.000 2.093 281 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 281 L C 2.593 179.602 176.870 0.231 0.000 1.085 281 L CA 1.291 56.150 54.840 0.032 0.000 0.755 281 L CB -1.055 41.001 42.059 -0.004 0.000 0.904 281 L HN -0.115 nan 8.230 nan 0.000 0.435 282 F N 0.598 120.544 119.950 -0.006 0.000 2.186 282 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 282 F C 2.608 178.423 175.800 0.025 0.000 1.090 282 F CA 1.167 59.174 58.000 0.012 0.000 1.307 282 F CB -0.955 38.045 39.000 -0.001 0.000 1.019 282 F HN 0.126 nan 8.300 nan 0.000 0.489 283 E N 0.897 121.218 120.200 0.202 0.000 2.085 283 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 283 E C 2.047 178.710 176.600 0.105 0.000 0.994 283 E CA 1.654 58.125 56.400 0.119 0.000 0.801 283 E CB -0.107 29.633 29.700 0.067 0.000 0.743 283 E HN 0.275 nan 8.360 nan 0.000 0.453 284 K N -0.150 120.309 120.400 0.099 0.000 2.057 284 K HA -0.100 4.219 4.320 -0.000 0.000 0.207 284 K C 2.265 178.929 176.600 0.107 0.000 1.049 284 K CA 1.389 57.727 56.287 0.084 0.000 0.931 284 K CB -0.215 32.322 32.500 0.062 0.000 0.714 284 K HN 0.178 nan 8.250 nan 0.000 0.440 285 L N 0.597 121.904 121.223 0.140 0.000 2.046 285 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 285 L C 2.336 179.294 176.870 0.146 0.000 1.077 285 L CA 0.840 55.767 54.840 0.146 0.000 0.747 285 L CB -0.381 41.772 42.059 0.157 0.000 0.896 285 L HN 0.006 nan 8.230 nan 0.000 0.432 286 V N -0.363 119.628 119.914 0.129 0.000 2.358 286 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 286 V C 2.037 178.210 176.094 0.131 0.000 1.047 286 V CA 1.822 64.189 62.300 0.112 0.000 1.035 286 V CB -0.462 31.407 31.823 0.075 0.000 0.658 286 V HN 0.422 nan 8.190 nan 0.000 0.452 287 D N 0.046 120.514 120.400 0.112 0.000 2.178 287 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 287 D C 1.897 178.272 176.300 0.126 0.000 0.980 287 D CA 1.062 55.124 54.000 0.104 0.000 0.842 287 D CB -0.164 40.680 40.800 0.074 0.000 0.948 287 D HN 0.354 nan 8.370 nan 0.000 0.472 288 L N -0.120 121.183 121.223 0.133 0.000 2.610 288 L HA -0.028 4.312 4.340 -0.000 0.000 0.232 288 L C 0.663 177.631 176.870 0.162 0.000 1.149 288 L CA -0.265 54.651 54.840 0.127 0.000 0.872 288 L CB -0.432 41.693 42.059 0.111 0.000 0.992 288 L HN 0.050 nan 8.230 nan 0.000 0.447 289 Y N 3.439 123.787 120.300 0.080 0.000 2.702 289 Y HA -0.002 4.548 4.550 -0.000 0.000 0.336 289 Y C -1.391 174.566 175.900 0.096 0.000 1.235 289 Y CA -1.515 56.637 58.100 0.086 0.000 1.492 289 Y CB 0.573 39.068 38.460 0.058 0.000 1.308 289 Y HN -0.062 nan 8.280 nan 0.000 0.589 290 P HA 0.195 nan 4.420 nan 0.000 0.266 290 P C 0.195 177.417 177.300 -0.130 0.000 1.381 290 P CA 0.377 62.996 63.100 -0.800 0.000 0.940 290 P CB 0.344 31.524 31.700 -0.865 0.000 1.435 291 R N -0.532 119.991 120.500 0.039 0.000 2.275 291 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 291 R C 0.329 176.714 176.300 0.142 0.000 0.989 291 R CA 0.377 56.557 56.100 0.133 0.000 1.016 291 R CB 0.251 30.628 30.300 0.127 0.000 0.918 291 R HN 0.053 nan 8.270 nan 0.000 0.473 292 V N 1.840 121.843 119.914 0.148 0.000 2.448 292 V HA 0.348 4.467 4.120 -0.000 0.000 0.295 292 V C -0.512 175.693 176.094 0.185 0.000 1.025 292 V CA -0.709 61.709 62.300 0.198 0.000 0.859 292 V CB 2.042 34.008 31.823 0.238 0.000 0.988 292 V HN 0.080 nan 8.190 nan 0.000 0.431 293 L N 5.945 127.240 121.223 0.121 0.000 2.346 293 L HA 0.674 5.014 4.340 -0.000 0.000 0.276 293 L C -0.829 176.072 176.870 0.052 0.000 1.006 293 L CA -0.503 54.415 54.840 0.130 0.000 0.817 293 L CB 2.043 44.148 42.059 0.075 0.000 1.272 293 L HN 0.470 nan 8.230 nan 0.000 0.421 294 I N 1.782 122.386 120.570 0.056 0.000 2.466 294 I HA 0.400 4.569 4.170 -0.000 0.000 0.289 294 I C -0.132 175.941 176.117 -0.074 0.000 1.026 294 I CA -0.397 60.901 61.300 -0.004 0.000 1.078 294 I CB 2.273 40.289 38.000 0.028 0.000 1.249 294 I HN 0.575 nan 8.210 nan 0.000 0.429 295 T N 2.598 117.073 114.554 -0.133 0.000 2.856 295 T HA 0.508 4.857 4.350 -0.000 0.000 0.283 295 T C -2.619 171.776 174.700 -0.510 0.000 1.008 295 T CA -2.349 59.618 62.100 -0.222 0.000 0.997 295 T CB 1.925 70.718 68.868 -0.126 0.000 0.992 295 T HN 0.337 nan 8.240 nan 0.000 0.454 296 P HA 0.182 nan 4.420 nan 0.000 0.225 296 P C -0.036 176.794 177.300 -0.784 0.000 1.813 296 P CA 0.043 62.232 63.100 -1.519 0.000 1.013 296 P CB -1.156 29.962 31.700 -0.970 0.000 1.961 297 H N 1.069 119.816 119.070 -0.539 0.000 2.750 297 H HA -0.117 4.439 4.556 -0.000 0.000 0.327 297 H C -0.209 175.055 175.328 -0.107 0.000 1.199 297 H CA -0.405 55.583 56.048 -0.101 0.000 1.149 297 H CB -0.977 28.863 29.762 0.130 0.000 1.543 297 H HN 0.308 nan 8.280 nan 0.000 0.427 298 L N -0.010 121.239 121.223 0.043 0.000 2.667 298 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 298 L C 2.473 179.436 176.870 0.155 0.000 1.138 298 L CA 0.551 55.429 54.840 0.063 0.000 0.921 298 L CB 0.274 42.367 42.059 0.055 0.000 1.180 298 L HN 0.523 nan 8.230 nan 0.000 0.487 299 G N 0.118 109.029 108.800 0.185 0.000 2.475 299 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 299 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 299 G C 1.398 176.414 174.900 0.194 0.000 1.125 299 G CA 0.908 46.118 45.100 0.184 0.000 0.755 299 G HN 0.374 nan 8.290 nan 0.000 0.565 300 S N -0.967 114.855 115.700 0.203 0.000 2.572 300 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 300 S C 0.051 174.742 174.600 0.151 0.000 0.963 300 S CA -0.641 57.676 58.200 0.195 0.000 0.939 300 S CB 0.089 63.389 63.200 0.166 0.000 0.804 300 S HN 0.381 nan 8.310 nan 0.000 0.480 301 Y N 4.149 124.447 120.300 -0.004 0.000 2.832 301 Y HA 0.324 4.874 4.550 -0.000 0.000 0.372 301 Y C 0.575 176.462 175.900 -0.021 0.000 1.238 301 Y CA -0.881 57.202 58.100 -0.029 0.000 1.713 301 Y CB -0.935 37.507 38.460 -0.030 0.000 1.809 301 Y HN 0.154 nan 8.280 nan 0.000 0.472 302 T N -2.440 112.062 114.554 -0.086 0.000 2.924 302 T HA 0.234 4.583 4.350 -0.000 0.000 0.291 302 T C 0.898 175.504 174.700 -0.157 0.000 1.045 302 T CA -0.396 61.618 62.100 -0.144 0.000 1.015 302 T CB 1.459 70.293 68.868 -0.057 0.000 1.103 302 T HN 0.297 nan 8.240 nan 0.000 0.496 303 D N 0.834 121.139 120.400 -0.158 0.000 2.133 303 D HA -0.218 4.421 4.640 -0.000 0.000 0.195 303 D C 1.479 177.719 176.300 -0.099 0.000 0.997 303 D CA 1.591 55.513 54.000 -0.130 0.000 0.840 303 D CB -0.316 40.419 40.800 -0.108 0.000 0.947 303 D HN 0.683 nan 8.370 nan 0.000 0.452 304 E N 0.851 121.009 120.200 -0.071 0.000 2.072 304 E HA 0.027 4.376 4.350 -0.000 0.000 0.190 304 E C 2.075 178.652 176.600 -0.039 0.000 0.982 304 E CA 1.615 57.987 56.400 -0.048 0.000 0.803 304 E CB -0.580 29.105 29.700 -0.026 0.000 0.755 304 E HN 0.279 nan 8.360 nan 0.000 0.453 305 A N 0.156 122.966 122.820 -0.017 0.000 1.902 305 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 305 A C 2.480 179.972 177.584 -0.154 0.000 1.181 305 A CA 1.692 53.733 52.037 0.006 0.000 0.623 305 A CB -0.775 18.276 19.000 0.085 0.000 0.818 305 A HN 0.202 nan 8.150 nan 0.000 0.443 306 V N 0.338 120.154 119.914 -0.163 0.000 2.358 306 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 306 V C 2.516 178.444 176.094 -0.277 0.000 1.047 306 V CA 2.268 64.433 62.300 -0.226 0.000 1.035 306 V CB -0.678 31.039 31.823 -0.176 0.000 0.658 306 V HN 0.711 nan 8.190 nan 0.000 0.452 307 K N 0.396 120.670 120.400 -0.210 0.000 2.074 307 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 307 K C 2.011 178.491 176.600 -0.200 0.000 1.048 307 K CA 2.085 58.249 56.287 -0.205 0.000 0.926 307 K CB -0.185 32.240 32.500 -0.125 0.000 0.713 307 K HN 0.446 nan 8.250 nan 0.000 0.444 308 N N 0.659 119.274 118.700 -0.142 0.000 2.106 308 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 308 N C 1.843 177.260 175.510 -0.155 0.000 1.029 308 N CA 1.690 54.685 53.050 -0.091 0.000 0.848 308 N CB -0.278 38.221 38.487 0.020 0.000 1.007 308 N HN 0.257 nan 8.380 nan 0.000 0.423 309 M N 0.113 119.564 119.600 -0.249 0.000 2.108 309 M HA -0.124 4.355 4.480 -0.000 0.000 0.261 309 M C 2.029 178.126 176.300 -0.337 0.000 1.066 309 M CA 1.152 56.268 55.300 -0.308 0.000 1.107 309 M CB -0.197 32.145 32.600 -0.429 0.000 1.356 309 M HN -0.075 nan 8.290 nan 0.000 0.406 310 V N 0.805 120.431 119.914 -0.480 0.000 2.323 310 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 310 V C 2.360 178.007 176.094 -0.745 0.000 1.041 310 V CA 2.126 63.974 62.300 -0.754 0.000 1.025 310 V CB -1.017 30.172 31.823 -1.058 0.000 0.656 310 V HN 0.587 nan 8.190 nan 0.000 0.451 311 E N 0.407 120.333 120.200 -0.456 0.000 2.072 311 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 311 E C 2.146 178.672 176.600 -0.123 0.000 0.985 311 E CA 1.707 57.962 56.400 -0.242 0.000 0.801 311 E CB -0.496 29.163 29.700 -0.068 0.000 0.750 311 E HN 0.379 nan 8.360 nan 0.000 0.452 312 V N 1.594 121.438 119.914 -0.116 0.000 2.343 312 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 312 V C 2.483 178.535 176.094 -0.070 0.000 1.051 312 V CA 1.993 64.256 62.300 -0.062 0.000 1.036 312 V CB -0.441 31.346 31.823 -0.060 0.000 0.654 312 V HN 0.306 nan 8.190 nan 0.000 0.451 313 S N -1.221 114.402 115.700 -0.128 0.000 2.356 313 S HA -0.176 4.293 4.470 -0.000 0.000 0.223 313 S C 1.929 176.536 174.600 0.012 0.000 1.032 313 S CA 1.477 59.637 58.200 -0.067 0.000 1.005 313 S CB -0.401 62.751 63.200 -0.080 0.000 0.867 313 S HN 0.551 nan 8.310 nan 0.000 0.449 314 Y N 1.879 122.034 120.300 -0.241 0.000 2.128 314 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 314 Y C 2.750 178.404 175.900 -0.410 0.000 1.154 314 Y CA 1.031 58.865 58.100 -0.442 0.000 1.149 314 Y CB -1.353 36.500 38.460 -1.012 0.000 0.976 314 Y HN 0.248 nan 8.280 nan 0.000 0.505 315 Q N 0.696 120.462 119.800 -0.056 0.000 2.096 315 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 315 Q C 1.797 177.858 176.000 0.102 0.000 0.982 315 Q CA 1.778 57.688 55.803 0.178 0.000 0.850 315 Q CB -0.337 28.527 28.738 0.211 0.000 0.901 315 Q HN 0.304 nan 8.270 nan 0.000 0.422 316 N N -0.251 118.473 118.700 0.039 0.000 2.166 316 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 316 N C 1.473 176.979 175.510 -0.007 0.000 1.019 316 N CA 1.120 54.183 53.050 0.022 0.000 0.856 316 N CB -0.387 38.108 38.487 0.014 0.000 0.993 316 N HN 0.284 nan 8.380 nan 0.000 0.426 317 L N 1.721 122.922 121.223 -0.037 0.000 2.056 317 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 317 L C 2.143 178.936 176.870 -0.129 0.000 1.078 317 L CA 1.749 56.485 54.840 -0.173 0.000 0.749 317 L CB -0.658 41.231 42.059 -0.283 0.000 0.901 317 L HN 0.043 nan 8.230 nan 0.000 0.433 318 K N -0.674 119.784 120.400 0.097 0.000 2.026 318 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 318 K C 1.766 178.406 176.600 0.067 0.000 1.048 318 K CA 1.847 58.239 56.287 0.175 0.000 0.929 318 K CB -0.203 32.513 32.500 0.360 0.000 0.713 318 K HN 0.330 nan 8.250 nan 0.000 0.439 319 D N 0.990 121.428 120.400 0.064 0.000 2.116 319 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 319 D C 1.984 178.292 176.300 0.013 0.000 0.998 319 D CA 1.274 55.300 54.000 0.043 0.000 0.836 319 D CB -0.248 40.580 40.800 0.047 0.000 0.951 319 D HN 0.252 nan 8.370 nan 0.000 0.449 320 L N 0.364 121.565 121.223 -0.037 0.000 2.056 320 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 320 L C 2.491 179.318 176.870 -0.072 0.000 1.078 320 L CA 1.114 55.931 54.840 -0.038 0.000 0.749 320 L CB -0.410 41.614 42.059 -0.060 0.000 0.901 320 L HN -0.012 nan 8.230 nan 0.000 0.433 321 A N -0.314 122.364 122.820 -0.237 0.000 1.969 321 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 321 A C 2.111 179.713 177.584 0.031 0.000 1.169 321 A CA 1.444 53.405 52.037 -0.127 0.000 0.635 321 A CB -0.245 18.656 19.000 -0.166 0.000 0.810 321 A HN 0.465 nan 8.150 nan 0.000 0.445 322 E N -1.516 118.701 120.200 0.028 0.000 2.364 322 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 322 E C 1.591 178.221 176.600 0.049 0.000 0.990 322 E CA 1.138 57.566 56.400 0.046 0.000 0.886 322 E CB 0.221 29.947 29.700 0.044 0.000 0.866 322 E HN 0.762 nan 8.360 nan 0.000 0.493 323 T N -4.548 110.037 114.554 0.052 0.000 3.009 323 T HA 0.280 4.630 4.350 -0.000 0.000 0.267 323 T C 1.487 176.226 174.700 0.065 0.000 0.942 323 T CA 0.455 62.587 62.100 0.053 0.000 0.883 323 T CB 0.963 69.859 68.868 0.045 0.000 1.192 323 T HN 0.177 nan 8.240 nan 0.000 0.524 324 G N 1.069 109.922 108.800 0.087 0.000 2.184 324 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.264 324 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.264 324 G C -0.249 174.710 174.900 0.098 0.000 0.975 324 G CA 0.478 45.644 45.100 0.109 0.000 0.642 324 G HN 0.886 nan 8.290 nan 0.000 0.536 325 D N -1.632 118.815 120.400 0.079 0.000 2.596 325 D HA 0.737 5.376 4.640 -0.000 0.000 0.262 325 D C -0.530 175.809 176.300 0.064 0.000 1.210 325 D CA 0.341 54.385 54.000 0.073 0.000 0.873 325 D CB 1.657 42.493 40.800 0.060 0.000 1.408 325 D HN 0.846 nan 8.370 nan 0.000 0.441 326 C N 1.935 121.274 119.300 0.065 0.000 3.283 326 C HA 0.555 5.015 4.460 -0.000 0.000 0.359 326 C C -1.901 173.119 174.990 0.050 0.000 1.160 326 C CA -1.181 57.869 59.018 0.054 0.000 1.232 326 C CB 1.201 28.976 27.740 0.057 0.000 1.571 326 C HN 0.530 nan 8.230 nan 0.000 0.522 327 P HA 0.021 nan 4.420 nan 0.000 0.225 327 P C 0.392 177.700 177.300 0.012 0.000 1.148 327 P CA 1.386 64.499 63.100 0.021 0.000 0.779 327 P CB 0.024 31.726 31.700 0.003 0.000 0.780 328 N N -0.366 118.331 118.700 -0.005 0.000 2.328 328 N HA 0.059 4.799 4.740 -0.000 0.000 0.247 328 N C 0.250 175.853 175.510 0.156 0.000 1.165 328 N CA -0.169 52.844 53.050 -0.062 0.000 0.873 328 N CB 0.439 38.775 38.487 -0.251 0.000 1.125 328 N HN 0.224 nan 8.380 nan 0.000 0.513 329 K N 1.350 121.854 120.400 0.172 0.000 2.412 329 K HA 0.164 4.484 4.320 -0.000 0.000 0.281 329 K C 0.131 176.894 176.600 0.272 0.000 1.027 329 K CA -0.162 56.244 56.287 0.198 0.000 0.989 329 K CB 0.692 33.273 32.500 0.136 0.000 0.935 329 K HN 0.053 nan 8.250 nan 0.000 0.475 330 I N 5.318 126.035 120.570 0.245 0.000 2.598 330 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 330 I C 0.508 176.673 176.117 0.080 0.000 1.140 330 I CA 0.262 61.636 61.300 0.124 0.000 1.420 330 I CB 0.648 38.661 38.000 0.022 0.000 1.387 330 I HN 0.609 nan 8.210 nan 0.000 0.553 331 K N 0.000 120.430 120.400 0.049 0.000 2.780 331 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 331 K CA 0.000 56.316 56.287 0.048 0.000 0.838 331 K CB 0.000 32.537 32.500 0.061 0.000 1.064 331 K HN 0.000 nan 8.250 nan 0.000 0.543