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 2ob1_1_A DATA FIRST_RESID 10 DATA SEQUENCE YDALSCKLAA ISVGYLPSSG LQRLSVDLSK KYTEWHRSYL ITLKKFSRRA DATA SEQUENCE FGKVDKAMRS SFPVMNYGTY LRTVGIDAAI LEFLVANEKV QVVNLGCGSD DATA SEQUENCE LRMLPLLQMF PHLAYVDIDY NESVELKNSI LRESEILRIS LGLSKEDTAK DATA SEQUENCE SPFLIDQGRY KLAACDLNDI TETTRLLDVC TKREIPTIVI SECLLCYMHN DATA SEQUENCE NESQLLINTI MSKFSHGLWI SYDPIGGSQP NDRFGAIMQS NLKESRNLEM DATA SEQUENCE PTLMTYNSKE KYASRWSAAP NVIVNDMWEI FNAQIPESER KRLRSLQFLD DATA SEQUENCE ELEELKVMQT HYILMKAQW 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.925 175.900 0.042 0.000 1.272 10 Y CA 0.000 58.133 58.100 0.056 0.000 1.940 10 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 11 D N 1.364 121.861 120.400 0.163 0.000 2.126 11 D HA -0.284 4.357 4.640 0.000 0.000 0.190 11 D C 1.870 178.225 176.300 0.092 0.000 1.001 11 D CA 1.977 56.042 54.000 0.109 0.000 0.841 11 D CB -0.422 40.441 40.800 0.104 0.000 0.949 11 D HN 0.509 nan 8.370 nan 0.000 0.446 12 A N 0.373 123.256 122.820 0.106 0.000 1.873 12 A HA -0.027 4.293 4.320 0.000 0.000 0.215 12 A C 2.354 179.970 177.584 0.054 0.000 1.186 12 A CA 1.582 53.662 52.037 0.071 0.000 0.616 12 A CB -0.918 18.131 19.000 0.081 0.000 0.823 12 A HN 0.281 nan 8.150 nan 0.000 0.442 13 L N 0.198 121.479 121.223 0.097 0.000 2.042 13 L HA -0.134 4.206 4.340 0.000 0.000 0.210 13 L C 2.486 179.385 176.870 0.050 0.000 1.076 13 L CA 2.673 57.559 54.840 0.076 0.000 0.749 13 L CB -0.593 41.547 42.059 0.135 0.000 0.893 13 L HN 0.297 nan 8.230 nan 0.000 0.432 14 S N -1.459 114.272 115.700 0.053 0.000 2.382 14 S HA -0.204 4.267 4.470 0.000 0.000 0.228 14 S C 2.061 176.647 174.600 -0.023 0.000 1.027 14 S CA 1.362 59.566 58.200 0.007 0.000 0.991 14 S CB -0.878 62.326 63.200 0.006 0.000 0.823 14 S HN 0.630 nan 8.310 nan 0.000 0.469 15 C N 1.530 120.813 119.300 -0.029 0.000 2.429 15 C HA -0.013 4.447 4.460 0.000 0.000 0.277 15 C C 2.764 177.709 174.990 -0.075 0.000 1.262 15 C CA 0.982 59.955 59.018 -0.075 0.000 1.733 15 C CB -0.836 26.858 27.740 -0.076 0.000 2.010 15 C HN 0.544 nan 8.230 nan 0.000 0.483 16 K N 1.205 121.575 120.400 -0.049 0.000 2.026 16 K HA -0.064 4.256 4.320 0.000 0.000 0.208 16 K C 1.758 178.325 176.600 -0.054 0.000 1.048 16 K CA 1.681 57.932 56.287 -0.058 0.000 0.929 16 K CB -0.704 31.769 32.500 -0.046 0.000 0.713 16 K HN 0.469 nan 8.250 nan 0.000 0.439 17 L N -0.051 121.161 121.223 -0.019 0.000 2.141 17 L HA -0.083 4.258 4.340 0.000 0.000 0.209 17 L C 2.456 179.328 176.870 0.003 0.000 1.094 17 L CA 1.108 55.952 54.840 0.007 0.000 0.763 17 L CB -0.613 41.467 42.059 0.034 0.000 0.908 17 L HN 0.282 nan 8.230 nan 0.000 0.437 18 A N 0.208 123.017 122.820 -0.019 0.000 1.873 18 A HA -0.137 4.183 4.320 0.000 0.000 0.215 18 A C 2.554 180.140 177.584 0.004 0.000 1.186 18 A CA 1.626 53.652 52.037 -0.018 0.000 0.616 18 A CB -0.677 18.288 19.000 -0.058 0.000 0.823 18 A HN 0.372 nan 8.150 nan 0.000 0.442 19 A N -0.217 122.583 122.820 -0.034 0.000 1.933 19 A HA -0.075 4.246 4.320 0.000 0.000 0.218 19 A C 2.116 179.783 177.584 0.137 0.000 1.175 19 A CA 1.544 53.586 52.037 0.008 0.000 0.628 19 A CB -0.573 18.379 19.000 -0.081 0.000 0.814 19 A HN 0.507 nan 8.150 nan 0.000 0.444 20 I N -1.122 119.491 120.570 0.071 0.000 2.233 20 I HA -0.185 3.985 4.170 0.000 0.000 0.243 20 I C 2.836 178.999 176.117 0.076 0.000 1.093 20 I CA 1.378 62.727 61.300 0.080 0.000 1.380 20 I CB -0.268 37.749 38.000 0.028 0.000 1.067 20 I HN 0.403 nan 8.210 nan 0.000 0.413 21 S N 0.536 116.273 115.700 0.062 0.000 2.359 21 S HA -0.157 4.314 4.470 0.000 0.000 0.224 21 S C 2.071 176.706 174.600 0.058 0.000 1.035 21 S CA 1.644 59.876 58.200 0.055 0.000 1.018 21 S CB -0.246 62.981 63.200 0.046 0.000 0.876 21 S HN 0.235 nan 8.310 nan 0.000 0.448 22 V N 0.394 120.365 119.914 0.095 0.000 2.515 22 V HA 0.156 4.276 4.120 0.000 0.000 0.250 22 V C 2.036 178.134 176.094 0.006 0.000 1.058 22 V CA 1.340 63.694 62.300 0.089 0.000 1.064 22 V CB -0.915 31.043 31.823 0.225 0.000 0.675 22 V HN 0.792 nan 8.190 nan 0.000 0.461 23 G N -2.329 106.495 108.800 0.039 0.000 2.205 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.180 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.180 23 G C 0.466 175.315 174.900 -0.085 0.000 1.004 23 G CA 0.197 45.270 45.100 -0.044 0.000 0.670 23 G HN 0.398 nan 8.290 nan 0.000 0.496 24 Y N 0.178 120.428 120.300 -0.083 0.000 2.165 24 Y HA 0.221 4.772 4.550 0.000 0.000 0.286 24 Y C 1.741 177.672 175.900 0.052 0.000 1.155 24 Y CA 1.453 59.495 58.100 -0.096 0.000 1.164 24 Y CB 0.044 38.446 38.460 -0.096 0.000 0.978 24 Y HN 0.273 nan 8.280 nan 0.000 0.513 25 L N 0.983 122.333 121.223 0.212 0.000 2.354 25 L HA 0.403 4.743 4.340 0.000 0.000 0.269 25 L C -2.463 174.445 176.870 0.063 0.000 1.005 25 L CA -2.434 52.466 54.840 0.099 0.000 0.819 25 L CB 2.201 44.333 42.059 0.121 0.000 1.311 25 L HN -0.243 nan 8.230 nan 0.000 0.423 26 P HA 0.051 nan 4.420 nan 0.000 0.277 26 P C -0.859 176.345 177.300 -0.160 0.000 1.240 26 P CA -0.426 62.456 63.100 -0.364 0.000 0.798 26 P CB 1.581 32.954 31.700 -0.546 0.000 0.979 27 S N 1.042 116.647 115.700 -0.158 0.000 2.488 27 S HA 0.213 4.683 4.470 0.000 0.000 0.310 27 S C 1.197 175.739 174.600 -0.096 0.000 1.093 27 S CA -0.438 57.737 58.200 -0.040 0.000 1.129 27 S CB -0.584 62.651 63.200 0.059 0.000 0.989 27 S HN 0.300 nan 8.310 nan 0.000 0.479 28 S N 3.728 119.376 115.700 -0.087 0.000 2.400 28 S HA -0.057 4.413 4.470 0.000 0.000 0.232 28 S C 1.982 176.549 174.600 -0.055 0.000 1.025 28 S CA 1.381 59.531 58.200 -0.083 0.000 0.993 28 S CB -0.414 62.746 63.200 -0.067 0.000 0.808 28 S HN 0.846 nan 8.310 nan 0.000 0.478 29 G N 1.666 110.446 108.800 -0.034 0.000 2.424 29 G HA2 -0.034 3.927 3.960 0.000 0.000 0.214 29 G HA3 -0.034 3.927 3.960 0.000 0.000 0.214 29 G C 1.297 176.186 174.900 -0.018 0.000 1.202 29 G CA 0.343 45.431 45.100 -0.019 0.000 0.793 29 G HN 0.433 nan 8.290 nan 0.000 0.534 30 L N 0.011 121.221 121.223 -0.022 0.000 2.141 30 L HA -0.041 4.299 4.340 0.000 0.000 0.209 30 L C 2.869 179.711 176.870 -0.047 0.000 1.094 30 L CA 0.927 55.746 54.840 -0.035 0.000 0.763 30 L CB -0.256 41.769 42.059 -0.057 0.000 0.908 30 L HN 0.274 nan 8.230 nan 0.000 0.437 31 Q N -0.052 119.705 119.800 -0.072 0.000 2.403 31 Q HA 0.078 4.419 4.340 0.000 0.000 0.203 31 Q C -0.079 175.911 176.000 -0.016 0.000 0.932 31 Q CA -0.186 55.577 55.803 -0.067 0.000 0.945 31 Q CB 0.399 29.038 28.738 -0.165 0.000 1.045 31 Q HN 0.286 nan 8.270 nan 0.000 0.511 32 R N 0.514 121.005 120.500 -0.015 0.000 3.416 32 R HA -0.180 4.161 4.340 0.000 0.000 0.263 32 R C -0.899 175.392 176.300 -0.014 0.000 1.053 32 R CA 0.334 56.434 56.100 0.000 0.000 0.705 32 R CB -2.352 27.974 30.300 0.043 0.000 1.124 32 R HN 0.258 nan 8.270 nan 0.000 0.444 33 L N 0.822 122.022 121.223 -0.038 0.000 2.307 33 L HA 0.291 4.631 4.340 0.000 0.000 0.282 33 L C 1.347 178.190 176.870 -0.046 0.000 1.051 33 L CA -0.465 54.351 54.840 -0.039 0.000 0.804 33 L CB 1.697 43.714 42.059 -0.071 0.000 1.197 33 L HN 0.245 nan 8.230 nan 0.000 0.431 34 S N 1.606 117.281 115.700 -0.042 0.000 2.626 34 S HA 0.163 4.633 4.470 0.000 0.000 0.257 34 S C 1.228 175.797 174.600 -0.052 0.000 1.288 34 S CA -0.853 57.319 58.200 -0.047 0.000 0.980 34 S CB 1.121 64.293 63.200 -0.047 0.000 0.975 34 S HN 0.325 nan 8.310 nan 0.000 0.577 35 V N 1.112 120.996 119.914 -0.050 0.000 2.287 35 V HA -0.172 3.948 4.120 0.000 0.000 0.248 35 V C 2.192 178.246 176.094 -0.066 0.000 1.053 35 V CA 2.366 64.634 62.300 -0.054 0.000 1.027 35 V CB -1.084 30.711 31.823 -0.047 0.000 0.646 35 V HN 0.804 nan 8.190 nan 0.000 0.447 36 D N -0.176 120.183 120.400 -0.068 0.000 2.123 36 D HA -0.042 4.598 4.640 0.000 0.000 0.200 36 D C 2.125 178.347 176.300 -0.129 0.000 0.976 36 D CA 0.971 54.916 54.000 -0.091 0.000 0.831 36 D CB -0.212 40.544 40.800 -0.073 0.000 0.974 36 D HN 0.321 nan 8.370 nan 0.000 0.469 37 L N 0.473 121.641 121.223 -0.091 0.000 2.141 37 L HA -0.109 4.232 4.340 0.000 0.000 0.209 37 L C 2.367 179.191 176.870 -0.076 0.000 1.094 37 L CA 0.669 55.457 54.840 -0.088 0.000 0.763 37 L CB -0.243 41.829 42.059 0.023 0.000 0.908 37 L HN -0.062 nan 8.230 nan 0.000 0.437 38 S N -0.136 115.526 115.700 -0.064 0.000 2.370 38 S HA -0.251 4.219 4.470 0.000 0.000 0.226 38 S C 1.963 176.538 174.600 -0.041 0.000 1.033 38 S CA 1.626 59.793 58.200 -0.054 0.000 1.011 38 S CB -0.162 62.997 63.200 -0.068 0.000 0.852 38 S HN 0.352 nan 8.310 nan 0.000 0.457 39 K N 1.228 121.569 120.400 -0.098 0.000 2.025 39 K HA -0.066 4.254 4.320 0.000 0.000 0.207 39 K C 1.970 178.438 176.600 -0.219 0.000 1.049 39 K CA 1.022 57.237 56.287 -0.120 0.000 0.933 39 K CB -0.028 32.398 32.500 -0.124 0.000 0.714 39 K HN 0.036 nan 8.250 nan 0.000 0.438 40 K N 0.029 120.181 120.400 -0.413 0.000 2.097 40 K HA -0.202 4.118 4.320 0.000 0.000 0.206 40 K C 2.098 178.209 176.600 -0.815 0.000 1.049 40 K CA 1.367 57.082 56.287 -0.952 0.000 0.933 40 K CB -0.508 31.072 32.500 -1.534 0.000 0.717 40 K HN 0.328 nan 8.250 nan 0.000 0.442 41 Y N 2.345 122.406 120.300 -0.398 0.000 2.128 41 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 41 Y C 2.322 178.335 175.900 0.189 0.000 1.154 41 Y CA 2.189 60.339 58.100 0.083 0.000 1.149 41 Y CB -0.366 38.144 38.460 0.083 0.000 0.976 41 Y HN 0.020 nan 8.280 nan 0.000 0.505 42 T N 0.131 114.809 114.554 0.206 0.000 2.737 42 T HA -0.168 4.182 4.350 0.000 0.000 0.265 42 T C 1.579 176.320 174.700 0.068 0.000 1.038 42 T CA 1.729 63.907 62.100 0.130 0.000 1.144 42 T CB -0.238 68.684 68.868 0.090 0.000 0.866 42 T HN 0.450 nan 8.240 nan 0.000 0.434 43 E N 0.002 120.174 120.200 -0.047 0.000 2.077 43 E HA -0.130 4.220 4.350 0.000 0.000 0.193 43 E C 2.148 178.781 176.600 0.055 0.000 0.989 43 E CA 1.012 57.378 56.400 -0.057 0.000 0.800 43 E CB -0.079 29.512 29.700 -0.183 0.000 0.746 43 E HN 0.522 nan 8.360 nan 0.000 0.452 44 W N 0.539 121.835 121.300 -0.007 0.000 2.335 44 W HA -0.140 4.521 4.660 0.000 0.000 0.311 44 W C 2.103 178.549 176.519 -0.123 0.000 1.213 44 W CA 1.282 58.572 57.345 -0.092 0.000 1.274 44 W CB -1.219 28.127 29.460 -0.190 0.000 1.148 44 W HN 0.327 nan 8.180 nan 0.000 0.498 45 H N -0.886 118.250 119.070 0.109 0.000 2.357 45 H HA -0.048 4.508 4.556 0.000 0.000 0.301 45 H C 2.353 177.745 175.328 0.108 0.000 1.082 45 H CA 2.084 58.153 56.048 0.034 0.000 1.342 45 H CB -0.240 29.448 29.762 -0.123 0.000 1.389 45 H HN -0.024 nan 8.280 nan 0.000 0.511 46 R N -0.400 120.219 120.500 0.198 0.000 2.081 46 R HA -0.119 4.221 4.340 0.000 0.000 0.235 46 R C 2.566 178.953 176.300 0.145 0.000 1.131 46 R CA 1.376 57.566 56.100 0.150 0.000 0.960 46 R CB -0.318 30.043 30.300 0.102 0.000 0.856 46 R HN 0.183 nan 8.270 nan 0.000 0.436 47 S N -0.030 115.755 115.700 0.141 0.000 2.382 47 S HA -0.188 4.282 4.470 0.000 0.000 0.228 47 S C 1.765 176.432 174.600 0.112 0.000 1.027 47 S CA 0.945 59.214 58.200 0.115 0.000 0.991 47 S CB -0.260 63.013 63.200 0.122 0.000 0.823 47 S HN 0.399 nan 8.310 nan 0.000 0.469 48 Y N 1.309 121.629 120.300 0.034 0.000 2.128 48 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 48 Y C 2.141 178.075 175.900 0.057 0.000 1.154 48 Y CA 1.974 60.083 58.100 0.014 0.000 1.149 48 Y CB -0.441 37.986 38.460 -0.054 0.000 0.976 48 Y HN 0.355 nan 8.280 nan 0.000 0.505 49 L N -0.214 121.171 121.223 0.271 0.000 2.017 49 L HA -0.231 4.109 4.340 0.000 0.000 0.208 49 L C 2.041 179.028 176.870 0.194 0.000 1.073 49 L CA 1.647 56.635 54.840 0.246 0.000 0.745 49 L CB -0.925 41.276 42.059 0.237 0.000 0.894 49 L HN 0.225 nan 8.230 nan 0.000 0.432 50 I N -0.398 120.242 120.570 0.117 0.000 2.226 50 I HA -0.247 3.924 4.170 0.000 0.000 0.245 50 I C 2.379 178.467 176.117 -0.049 0.000 1.100 50 I CA 1.707 63.016 61.300 0.015 0.000 1.374 50 I CB -1.887 36.120 38.000 0.011 0.000 1.057 50 I HN 0.313 nan 8.210 nan 0.000 0.413 51 T N 1.168 115.705 114.554 -0.028 0.000 2.857 51 T HA -0.098 4.252 4.350 0.000 0.000 0.266 51 T C 1.953 176.671 174.700 0.031 0.000 1.048 51 T CA 0.656 62.741 62.100 -0.025 0.000 1.139 51 T CB -0.375 68.470 68.868 -0.039 0.000 0.874 51 T HN 0.167 nan 8.240 nan 0.000 0.455 52 L N 1.940 123.147 121.223 -0.027 0.000 2.043 52 L HA -0.074 4.267 4.340 0.000 0.000 0.212 52 L C 2.318 179.224 176.870 0.060 0.000 1.075 52 L CA 1.858 56.716 54.840 0.029 0.000 0.752 52 L CB -0.584 41.498 42.059 0.039 0.000 0.891 52 L HN 0.104 nan 8.230 nan 0.000 0.432 53 K N -0.304 120.084 120.400 -0.021 0.000 2.057 53 K HA -0.273 4.047 4.320 0.000 0.000 0.207 53 K C 2.328 178.791 176.600 -0.228 0.000 1.049 53 K CA 1.818 57.954 56.287 -0.252 0.000 0.931 53 K CB -0.210 31.815 32.500 -0.791 0.000 0.714 53 K HN 0.366 nan 8.250 nan 0.000 0.440 54 K N -0.375 119.881 120.400 -0.239 0.000 2.113 54 K HA -0.163 4.157 4.320 0.000 0.000 0.208 54 K C 1.715 178.048 176.600 -0.446 0.000 1.047 54 K CA 1.706 57.773 56.287 -0.367 0.000 0.928 54 K CB -0.118 32.092 32.500 -0.483 0.000 0.716 54 K HN 0.115 nan 8.250 nan 0.000 0.446 55 F N -0.498 119.402 119.950 -0.083 0.000 2.664 55 F HA 0.138 4.665 4.527 0.000 0.000 0.296 55 F C 0.644 176.430 175.800 -0.022 0.000 1.125 55 F CA 0.085 58.055 58.000 -0.051 0.000 1.444 55 F CB 0.785 39.752 39.000 -0.056 0.000 1.114 55 F HN -0.166 nan 8.300 nan 0.000 0.576 56 S N -0.501 115.269 115.700 0.117 0.000 2.614 56 S HA 0.246 4.716 4.470 0.000 0.000 0.259 56 S C 0.624 175.276 174.600 0.087 0.000 1.118 56 S CA -0.789 57.472 58.200 0.102 0.000 1.065 56 S CB 0.683 63.956 63.200 0.121 0.000 1.121 56 S HN 0.228 nan 8.310 nan 0.000 0.458 57 R N 3.477 124.017 120.500 0.065 0.000 2.091 57 R HA -0.079 4.262 4.340 0.000 0.000 0.238 57 R C 2.255 178.642 176.300 0.144 0.000 1.136 57 R CA 1.847 58.004 56.100 0.095 0.000 0.959 57 R CB -0.206 30.128 30.300 0.056 0.000 0.856 57 R HN 0.717 nan 8.270 nan 0.000 0.437 58 R N 0.010 120.577 120.500 0.111 0.000 2.070 58 R HA -0.112 4.228 4.340 0.000 0.000 0.233 58 R C 2.111 178.473 176.300 0.103 0.000 1.137 58 R CA 1.651 57.815 56.100 0.108 0.000 0.945 58 R CB -0.386 29.978 30.300 0.107 0.000 0.845 58 R HN 0.299 nan 8.270 nan 0.000 0.430 59 A N 0.514 123.384 122.820 0.083 0.000 1.902 59 A HA -0.184 4.136 4.320 0.000 0.000 0.217 59 A C 2.017 179.543 177.584 -0.097 0.000 1.181 59 A CA 1.311 53.302 52.037 -0.077 0.000 0.623 59 A CB -0.820 17.970 19.000 -0.351 0.000 0.818 59 A HN 0.565 nan 8.150 nan 0.000 0.443 60 F N 1.203 121.086 119.950 -0.112 0.000 2.102 60 F HA -0.044 4.483 4.527 0.000 0.000 0.298 60 F C 2.307 178.087 175.800 -0.034 0.000 1.105 60 F CA 1.650 59.605 58.000 -0.075 0.000 1.239 60 F CB -0.747 38.225 39.000 -0.046 0.000 0.991 60 F HN 0.202 nan 8.300 nan 0.000 0.474 61 G N 0.393 109.203 108.800 0.018 0.000 2.440 61 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 61 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 61 G C 1.745 176.575 174.900 -0.117 0.000 1.154 61 G CA 1.028 46.091 45.100 -0.062 0.000 0.767 61 G HN 0.371 nan 8.290 nan 0.000 0.552 62 K N -0.147 120.222 120.400 -0.052 0.000 2.057 62 K HA -0.002 4.318 4.320 0.000 0.000 0.207 62 K C 2.579 179.138 176.600 -0.068 0.000 1.049 62 K CA 1.065 57.342 56.287 -0.016 0.000 0.931 62 K CB -0.271 32.275 32.500 0.075 0.000 0.714 62 K HN 0.239 nan 8.250 nan 0.000 0.440 63 V N 1.571 121.397 119.914 -0.147 0.000 2.323 63 V HA -0.229 3.891 4.120 0.000 0.000 0.244 63 V C 1.984 177.938 176.094 -0.234 0.000 1.041 63 V CA 2.036 64.239 62.300 -0.161 0.000 1.025 63 V CB -0.454 31.266 31.823 -0.171 0.000 0.656 63 V HN 0.345 nan 8.190 nan 0.000 0.451 64 D N 0.219 120.355 120.400 -0.440 0.000 2.106 64 D HA -0.261 4.380 4.640 0.000 0.000 0.191 64 D C 2.235 178.419 176.300 -0.193 0.000 0.997 64 D CA 1.865 55.612 54.000 -0.422 0.000 0.834 64 D CB -0.155 40.249 40.800 -0.661 0.000 0.956 64 D HN 0.340 nan 8.370 nan 0.000 0.448 65 K N -0.379 119.936 120.400 -0.143 0.000 2.026 65 K HA -0.112 4.209 4.320 0.000 0.000 0.208 65 K C 2.086 178.664 176.600 -0.037 0.000 1.048 65 K CA 1.184 57.434 56.287 -0.062 0.000 0.929 65 K CB -0.251 32.229 32.500 -0.034 0.000 0.713 65 K HN 0.163 nan 8.250 nan 0.000 0.439 66 A N 1.177 123.973 122.820 -0.041 0.000 1.908 66 A HA -0.187 4.134 4.320 0.000 0.000 0.218 66 A C 2.140 179.701 177.584 -0.038 0.000 1.181 66 A CA 1.727 53.750 52.037 -0.024 0.000 0.627 66 A CB -0.454 18.537 19.000 -0.015 0.000 0.818 66 A HN 0.357 nan 8.150 nan 0.000 0.445 67 M N -1.324 118.243 119.600 -0.055 0.000 2.099 67 M HA -0.142 4.338 4.480 0.000 0.000 0.262 67 M C 2.390 178.677 176.300 -0.022 0.000 1.067 67 M CA 1.538 56.810 55.300 -0.046 0.000 1.124 67 M CB -0.258 32.309 32.600 -0.056 0.000 1.353 67 M HN 0.346 nan 8.290 nan 0.000 0.410 68 R N -0.193 120.296 120.500 -0.018 0.000 2.120 68 R HA -0.104 4.236 4.340 0.000 0.000 0.234 68 R C 2.033 178.353 176.300 0.034 0.000 1.123 68 R CA 1.737 57.843 56.100 0.009 0.000 0.975 68 R CB -0.372 29.930 30.300 0.003 0.000 0.866 68 R HN 0.424 nan 8.270 nan 0.000 0.446 69 S N -0.723 114.998 115.700 0.035 0.000 2.577 69 S HA 0.111 4.581 4.470 0.000 0.000 0.219 69 S C 0.573 175.233 174.600 0.101 0.000 0.962 69 S CA -0.585 57.663 58.200 0.080 0.000 0.921 69 S CB 0.507 63.756 63.200 0.082 0.000 0.789 69 S HN 0.004 nan 8.310 nan 0.000 0.497 70 S N 1.925 117.636 115.700 0.018 0.000 2.560 70 S HA 0.490 4.960 4.470 0.000 0.000 0.284 70 S C -0.246 174.371 174.600 0.028 0.000 1.327 70 S CA -0.500 57.644 58.200 -0.093 0.000 1.055 70 S CB -0.235 62.900 63.200 -0.109 0.000 0.868 70 S HN 0.494 nan 8.310 nan 0.000 0.506 71 F N 2.649 122.621 119.950 0.035 0.000 2.611 71 F HA 0.630 5.157 4.527 0.000 0.000 0.324 71 F C -2.289 173.554 175.800 0.071 0.000 1.061 71 F CA -2.750 55.286 58.000 0.060 0.000 0.954 71 F CB -0.154 38.881 39.000 0.057 0.000 1.301 71 F HN 0.286 nan 8.300 nan 0.000 0.482 72 P HA -0.184 nan 4.420 nan 0.000 0.216 72 P C 1.853 179.374 177.300 0.368 0.000 1.153 72 P CA 1.715 65.038 63.100 0.372 0.000 0.858 72 P CB 0.088 32.027 31.700 0.398 0.000 0.789 73 V N -0.261 119.929 119.914 0.461 0.000 2.287 73 V HA -0.280 3.840 4.120 0.000 0.000 0.248 73 V C 2.503 178.694 176.094 0.162 0.000 1.053 73 V CA 2.207 64.708 62.300 0.335 0.000 1.027 73 V CB -1.109 30.965 31.823 0.418 0.000 0.646 73 V HN 0.184 nan 8.190 nan 0.000 0.447 74 M N 0.254 119.780 119.600 -0.125 0.000 2.117 74 M HA -0.186 4.294 4.480 0.000 0.000 0.262 74 M C 2.033 178.158 176.300 -0.290 0.000 1.065 74 M CA 2.051 57.127 55.300 -0.374 0.000 1.114 74 M CB -0.439 31.623 32.600 -0.896 0.000 1.361 74 M HN 0.356 nan 8.290 nan 0.000 0.408 75 N N 0.094 118.590 118.700 -0.340 0.000 2.120 75 N HA -0.160 4.581 4.740 0.000 0.000 0.188 75 N C 1.506 176.589 175.510 -0.712 0.000 1.024 75 N CA 1.571 54.244 53.050 -0.628 0.000 0.852 75 N CB -0.786 37.139 38.487 -0.937 0.000 1.003 75 N HN 0.504 nan 8.380 nan 0.000 0.424 76 Y N 1.169 121.183 120.300 -0.477 0.000 2.181 76 Y HA -0.104 4.447 4.550 0.000 0.000 0.288 76 Y C 2.570 178.401 175.900 -0.116 0.000 1.146 76 Y CA 1.481 59.443 58.100 -0.230 0.000 1.164 76 Y CB -0.774 37.584 38.460 -0.170 0.000 0.982 76 Y HN 0.093 nan 8.280 nan 0.000 0.515 77 G N -1.141 107.673 108.800 0.023 0.000 2.446 77 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 77 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 77 G C 1.746 176.598 174.900 -0.079 0.000 1.168 77 G CA 1.704 46.789 45.100 -0.024 0.000 0.771 77 G HN 0.337 nan 8.290 nan 0.000 0.551 78 T N -0.122 114.348 114.554 -0.139 0.000 2.746 78 T HA -0.175 4.175 4.350 0.000 0.000 0.267 78 T C 1.961 176.598 174.700 -0.106 0.000 1.039 78 T CA 1.360 63.369 62.100 -0.152 0.000 1.142 78 T CB -0.379 68.383 68.868 -0.176 0.000 0.866 78 T HN 0.369 nan 8.240 nan 0.000 0.444 79 Y N 1.808 121.982 120.300 -0.209 0.000 2.128 79 Y HA -0.147 4.404 4.550 0.000 0.000 0.284 79 Y C 2.022 177.883 175.900 -0.065 0.000 1.154 79 Y CA 1.259 59.288 58.100 -0.120 0.000 1.149 79 Y CB -0.555 37.839 38.460 -0.110 0.000 0.976 79 Y HN 0.119 nan 8.280 nan 0.000 0.505 80 L N -0.060 121.177 121.223 0.024 0.000 2.056 80 L HA -0.206 4.135 4.340 0.000 0.000 0.207 80 L C 2.792 179.603 176.870 -0.098 0.000 1.078 80 L CA 1.713 56.556 54.840 0.006 0.000 0.749 80 L CB -0.570 41.589 42.059 0.168 0.000 0.901 80 L HN 0.193 nan 8.230 nan 0.000 0.433 81 R N -0.332 120.076 120.500 -0.154 0.000 2.073 81 R HA -0.164 4.176 4.340 0.000 0.000 0.234 81 R C 2.163 178.260 176.300 -0.339 0.000 1.134 81 R CA 2.156 58.020 56.100 -0.393 0.000 0.952 81 R CB -0.280 29.650 30.300 -0.616 0.000 0.850 81 R HN 0.244 nan 8.270 nan 0.000 0.433 82 T N 0.827 115.218 114.554 -0.272 0.000 2.732 82 T HA -0.099 4.251 4.350 0.000 0.000 0.261 82 T C 1.840 176.414 174.700 -0.210 0.000 1.040 82 T CA 1.554 63.530 62.100 -0.206 0.000 1.145 82 T CB -0.272 68.505 68.868 -0.152 0.000 0.866 82 T HN 0.348 nan 8.240 nan 0.000 0.427 83 V N 0.752 120.469 119.914 -0.328 0.000 2.515 83 V HA 0.114 4.235 4.120 0.000 0.000 0.250 83 V C 2.507 178.500 176.094 -0.168 0.000 1.058 83 V CA 1.765 63.884 62.300 -0.301 0.000 1.064 83 V CB -1.590 29.926 31.823 -0.512 0.000 0.675 83 V HN 0.442 nan 8.190 nan 0.000 0.461 84 G N 0.751 109.470 108.800 -0.135 0.000 2.459 84 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 84 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 84 G C 1.553 176.434 174.900 -0.031 0.000 1.183 84 G CA 1.426 46.499 45.100 -0.045 0.000 0.776 84 G HN 0.547 nan 8.290 nan 0.000 0.552 85 I N 0.758 121.296 120.570 -0.054 0.000 2.202 85 I HA -0.105 4.066 4.170 0.000 0.000 0.242 85 I C 2.321 178.422 176.117 -0.026 0.000 1.091 85 I CA 1.121 62.401 61.300 -0.033 0.000 1.368 85 I CB -0.178 37.789 38.000 -0.054 0.000 1.058 85 I HN 0.034 nan 8.210 nan 0.000 0.410 86 D N 1.052 121.429 120.400 -0.037 0.000 2.117 86 D HA -0.153 4.487 4.640 0.000 0.000 0.197 86 D C 2.254 178.553 176.300 -0.003 0.000 0.987 86 D CA 1.583 55.577 54.000 -0.011 0.000 0.829 86 D CB -0.185 40.600 40.800 -0.024 0.000 0.961 86 D HN 0.341 nan 8.370 nan 0.000 0.460 87 A N 0.909 123.718 122.820 -0.019 0.000 1.933 87 A HA -0.040 4.280 4.320 0.000 0.000 0.218 87 A C 2.298 179.889 177.584 0.011 0.000 1.175 87 A CA 2.156 54.192 52.037 -0.003 0.000 0.628 87 A CB -0.640 18.352 19.000 -0.013 0.000 0.814 87 A HN 0.237 nan 8.150 nan 0.000 0.444 88 A N 0.027 122.849 122.820 0.004 0.000 1.873 88 A HA -0.062 4.258 4.320 0.000 0.000 0.215 88 A C 2.131 179.719 177.584 0.007 0.000 1.186 88 A CA 1.474 53.515 52.037 0.007 0.000 0.616 88 A CB -0.596 18.401 19.000 -0.006 0.000 0.823 88 A HN 0.486 nan 8.150 nan 0.000 0.442 89 I N -0.473 120.089 120.570 -0.012 0.000 2.127 89 I HA -0.280 3.890 4.170 0.000 0.000 0.241 89 I C 2.432 178.540 176.117 -0.015 0.000 1.075 89 I CA 1.372 62.654 61.300 -0.031 0.000 1.334 89 I CB -0.389 37.597 38.000 -0.023 0.000 1.040 89 I HN 0.282 nan 8.210 nan 0.000 0.405 90 L N 0.215 121.444 121.223 0.010 0.000 2.093 90 L HA -0.193 4.147 4.340 0.000 0.000 0.208 90 L C 2.527 179.417 176.870 0.033 0.000 1.085 90 L CA 1.321 56.182 54.840 0.034 0.000 0.755 90 L CB -0.596 41.532 42.059 0.115 0.000 0.904 90 L HN 0.232 nan 8.230 nan 0.000 0.435 91 E N -0.317 119.909 120.200 0.044 0.000 2.049 91 E HA -0.298 4.052 4.350 0.000 0.000 0.198 91 E C 2.071 178.686 176.600 0.025 0.000 1.007 91 E CA 1.866 58.290 56.400 0.040 0.000 0.809 91 E CB -0.251 29.477 29.700 0.047 0.000 0.749 91 E HN 0.391 nan 8.360 nan 0.000 0.450 92 F N 1.153 121.036 119.950 -0.111 0.000 2.146 92 F HA -0.113 4.414 4.527 0.000 0.000 0.298 92 F C 2.014 177.695 175.800 -0.199 0.000 1.096 92 F CA 1.023 58.936 58.000 -0.145 0.000 1.275 92 F CB 0.045 38.949 39.000 -0.161 0.000 1.008 92 F HN -0.083 nan 8.300 nan 0.000 0.480 93 L N -0.929 120.223 121.223 -0.120 0.000 2.093 93 L HA -0.198 4.142 4.340 0.000 0.000 0.208 93 L C 2.290 178.964 176.870 -0.326 0.000 1.085 93 L CA 0.739 55.304 54.840 -0.458 0.000 0.755 93 L CB -0.838 40.491 42.059 -1.215 0.000 0.904 93 L HN -0.011 nan 8.230 nan 0.000 0.435 94 V N 0.117 119.969 119.914 -0.104 0.000 2.515 94 V HA -0.211 3.909 4.120 0.000 0.000 0.250 94 V C 2.531 178.609 176.094 -0.027 0.000 1.058 94 V CA 1.715 64.070 62.300 0.092 0.000 1.064 94 V CB -0.574 31.326 31.823 0.127 0.000 0.675 94 V HN 0.474 nan 8.190 nan 0.000 0.461 95 A N -0.631 122.099 122.820 -0.151 0.000 2.169 95 A HA 0.078 4.398 4.320 0.000 0.000 0.212 95 A C 0.888 178.301 177.584 -0.284 0.000 1.153 95 A CA 0.457 52.365 52.037 -0.215 0.000 0.756 95 A CB -0.108 18.725 19.000 -0.279 0.000 0.813 95 A HN 0.572 nan 8.150 nan 0.000 0.471 96 N N -0.093 118.420 118.700 -0.312 0.000 2.648 96 N HA 0.086 4.827 4.740 0.000 0.000 0.261 96 N C 0.227 175.653 175.510 -0.139 0.000 1.138 96 N CA -0.050 52.817 53.050 -0.305 0.000 0.804 96 N CB 1.457 39.611 38.487 -0.555 0.000 1.237 96 N HN 0.571 nan 8.380 nan 0.000 0.532 97 E N 2.018 122.185 120.200 -0.055 0.000 2.077 97 E HA -0.139 4.211 4.350 0.000 0.000 0.193 97 E C 0.236 176.889 176.600 0.090 0.000 0.989 97 E CA 1.206 57.642 56.400 0.059 0.000 0.800 97 E CB 0.350 30.085 29.700 0.059 0.000 0.746 97 E HN 0.242 nan 8.360 nan 0.000 0.452 98 K N 1.045 121.454 120.400 0.015 0.000 2.281 98 K HA 0.290 4.610 4.320 0.000 0.000 0.272 98 K C -1.347 175.264 176.600 0.018 0.000 1.048 98 K CA -0.566 55.744 56.287 0.038 0.000 0.898 98 K CB 1.322 33.810 32.500 -0.020 0.000 1.128 98 K HN 0.047 nan 8.250 nan 0.000 0.460 99 V N 1.276 121.211 119.914 0.036 0.000 3.087 99 V HA 0.485 4.605 4.120 0.000 0.000 0.306 99 V C -1.395 174.691 176.094 -0.013 0.000 1.187 99 V CA -1.191 61.120 62.300 0.018 0.000 0.999 99 V CB 1.628 33.463 31.823 0.020 0.000 1.049 99 V HN 0.820 nan 8.190 nan 0.000 0.431 100 Q N 1.047 120.797 119.800 -0.083 0.000 2.353 100 Q HA 0.868 5.208 4.340 0.000 0.000 0.268 100 Q C -1.738 174.113 176.000 -0.248 0.000 1.045 100 Q CA -0.884 54.835 55.803 -0.140 0.000 0.811 100 Q CB 2.747 31.389 28.738 -0.161 0.000 1.305 100 Q HN 0.542 nan 8.270 nan 0.000 0.447 101 V N 2.410 122.151 119.914 -0.289 0.000 2.459 101 V HA 0.381 4.501 4.120 0.000 0.000 0.295 101 V C -0.521 175.239 176.094 -0.556 0.000 1.029 101 V CA -0.703 61.318 62.300 -0.465 0.000 0.874 101 V CB 1.863 33.348 31.823 -0.564 0.000 0.985 101 V HN 0.687 nan 8.190 nan 0.000 0.438 102 V N 4.529 124.149 119.914 -0.490 0.000 2.350 102 V HA 0.414 4.534 4.120 0.000 0.000 0.285 102 V C -0.019 175.854 176.094 -0.369 0.000 1.014 102 V CA -0.694 61.375 62.300 -0.385 0.000 0.831 102 V CB 1.557 33.209 31.823 -0.284 0.000 1.000 102 V HN 0.824 nan 8.190 nan 0.000 0.433 103 N N 5.553 124.065 118.700 -0.313 0.000 2.527 103 N HA 0.383 5.123 4.740 0.000 0.000 0.236 103 N C -0.772 174.709 175.510 -0.049 0.000 0.999 103 N CA -0.284 52.669 53.050 -0.162 0.000 0.935 103 N CB 0.921 39.386 38.487 -0.037 0.000 1.132 103 N HN 0.622 nan 8.380 nan 0.000 0.511 104 L N 2.109 123.309 121.223 -0.038 0.000 2.281 104 L HA 0.366 4.706 4.340 0.000 0.000 0.285 104 L C 1.324 178.258 176.870 0.107 0.000 1.074 104 L CA -0.581 54.285 54.840 0.042 0.000 0.817 104 L CB 1.008 43.105 42.059 0.065 0.000 1.168 104 L HN 0.723 nan 8.230 nan 0.000 0.434 105 G N 2.116 110.988 108.800 0.119 0.000 2.289 105 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 105 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 105 G C 0.817 175.786 174.900 0.114 0.000 1.089 105 G CA 0.140 45.327 45.100 0.146 0.000 0.939 105 G HN 0.986 nan 8.290 nan 0.000 0.499 106 C N -1.089 118.260 119.300 0.081 0.000 2.432 106 C HA 0.444 4.904 4.460 0.000 0.000 0.282 106 C C 2.800 177.827 174.990 0.061 0.000 1.388 106 C CA 0.560 59.630 59.018 0.088 0.000 1.777 106 C CB -1.294 26.518 27.740 0.120 0.000 1.882 106 C HN 2.416 nan 8.230 nan 0.000 0.520 107 G N 1.279 110.097 108.800 0.030 0.000 2.652 107 G HA2 -0.313 3.648 3.960 0.000 0.000 0.318 107 G HA3 -0.313 3.648 3.960 0.000 0.000 0.318 107 G C 0.774 175.688 174.900 0.023 0.000 1.295 107 G CA 0.951 46.063 45.100 0.019 0.000 0.999 107 G HN 0.991 nan 8.290 nan 0.000 0.548 108 S N 1.173 116.872 115.700 -0.003 0.000 2.660 108 S HA 0.252 4.723 4.470 0.000 0.000 0.227 108 S C 0.449 174.864 174.600 -0.308 0.000 0.948 108 S CA 0.470 58.554 58.200 -0.194 0.000 0.948 108 S CB 0.174 63.188 63.200 -0.310 0.000 0.779 108 S HN 0.706 nan 8.310 nan 0.000 0.487 109 D N 1.899 122.227 120.400 -0.120 0.000 2.533 109 D HA 0.008 4.648 4.640 0.000 0.000 0.236 109 D C 0.363 176.553 176.300 -0.184 0.000 1.137 109 D CA 0.372 54.318 54.000 -0.091 0.000 0.867 109 D CB 0.421 41.233 40.800 0.020 0.000 1.170 109 D HN 0.206 nan 8.370 nan 0.000 0.474 110 L N 4.372 125.460 121.223 -0.225 0.000 2.965 110 L HA 0.177 4.517 4.340 0.000 0.000 0.254 110 L C 2.049 178.767 176.870 -0.253 0.000 1.220 110 L CA -0.275 54.351 54.840 -0.357 0.000 1.023 110 L CB -0.004 41.695 42.059 -0.600 0.000 1.355 110 L HN 0.396 nan 8.230 nan 0.000 0.545 111 R N 0.613 121.048 120.500 -0.109 0.000 2.193 111 R HA -0.144 4.196 4.340 0.000 0.000 0.229 111 R C 2.145 178.314 176.300 -0.217 0.000 1.110 111 R CA 1.059 57.145 56.100 -0.024 0.000 0.988 111 R CB -0.373 29.994 30.300 0.112 0.000 0.871 111 R HN 0.354 nan 8.270 nan 0.000 0.458 112 M N 1.046 120.275 119.600 -0.618 0.000 2.279 112 M HA -0.070 4.410 4.480 0.000 0.000 0.264 112 M C 1.624 177.560 176.300 -0.607 0.000 1.062 112 M CA 1.609 56.330 55.300 -0.965 0.000 1.099 112 M CB -0.822 30.811 32.600 -1.610 0.000 1.394 112 M HN 0.232 nan 8.290 nan 0.000 0.426 113 L N 1.080 121.934 121.223 -0.614 0.000 1.988 113 L HA -0.082 4.259 4.340 0.000 0.000 0.207 113 L C 0.028 176.669 176.870 -0.382 0.000 1.071 113 L CA 1.382 55.749 54.840 -0.789 0.000 0.744 113 L CB -2.716 38.445 42.059 -1.497 0.000 0.893 113 L HN 0.218 nan 8.230 nan 0.000 0.433 114 P HA -0.156 nan 4.420 nan 0.000 0.217 114 P C 1.978 179.352 177.300 0.122 0.000 1.151 114 P CA 1.483 64.724 63.100 0.235 0.000 0.828 114 P CB 0.091 32.007 31.700 0.359 0.000 0.788 115 L N -1.001 120.283 121.223 0.101 0.000 2.056 115 L HA -0.116 4.224 4.340 0.000 0.000 0.207 115 L C 2.853 179.854 176.870 0.219 0.000 1.078 115 L CA 1.143 56.130 54.840 0.245 0.000 0.749 115 L CB -0.942 41.256 42.059 0.233 0.000 0.901 115 L HN -0.111 nan 8.230 nan 0.000 0.433 116 L N -0.560 120.687 121.223 0.039 0.000 2.083 116 L HA -0.230 4.110 4.340 0.000 0.000 0.209 116 L C 2.676 179.555 176.870 0.015 0.000 1.083 116 L CA 0.943 55.796 54.840 0.022 0.000 0.752 116 L CB -0.349 41.654 42.059 -0.094 0.000 0.899 116 L HN 0.311 nan 8.230 nan 0.000 0.433 117 Q N 0.242 120.041 119.800 -0.001 0.000 2.079 117 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 117 Q C 2.155 178.118 176.000 -0.063 0.000 0.974 117 Q CA 1.798 57.597 55.803 -0.005 0.000 0.840 117 Q CB -0.147 28.625 28.738 0.057 0.000 0.898 117 Q HN 0.394 nan 8.270 nan 0.000 0.430 118 M N -1.074 118.465 119.600 -0.102 0.000 2.254 118 M HA 0.020 4.501 4.480 0.000 0.000 0.265 118 M C -0.335 175.546 176.300 -0.698 0.000 1.066 118 M CA 0.730 55.789 55.300 -0.402 0.000 1.123 118 M CB 0.329 32.632 32.600 -0.496 0.000 1.388 118 M HN 0.007 nan 8.290 nan 0.000 0.425 119 F N -0.729 119.225 119.950 0.006 0.000 2.443 119 F HA 0.339 4.866 4.527 0.000 0.000 0.369 119 F C -1.930 173.847 175.800 -0.039 0.000 1.090 119 F CA -2.401 55.603 58.000 0.006 0.000 1.129 119 F CB 0.368 39.392 39.000 0.040 0.000 1.367 119 F HN -0.183 nan 8.300 nan 0.000 0.465 120 P HA -0.164 nan 4.420 nan 0.000 0.221 120 P C 0.775 177.862 177.300 -0.356 0.000 1.145 120 P CA 1.552 64.515 63.100 -0.227 0.000 0.795 120 P CB 0.064 31.546 31.700 -0.363 0.000 0.775 121 H N -2.210 116.926 119.070 0.111 0.000 2.528 121 H HA 0.224 4.780 4.556 0.000 0.000 0.282 121 H C 0.417 175.794 175.328 0.083 0.000 1.097 121 H CA -0.719 55.377 56.048 0.080 0.000 1.121 121 H CB 0.026 29.824 29.762 0.060 0.000 1.590 121 H HN 0.115 nan 8.280 nan 0.000 0.553 122 L N 1.850 123.179 121.223 0.177 0.000 2.349 122 L HA 0.502 4.843 4.340 0.000 0.000 0.275 122 L C -0.026 176.918 176.870 0.124 0.000 1.115 122 L CA -0.473 54.453 54.840 0.144 0.000 0.820 122 L CB 0.639 42.809 42.059 0.184 0.000 1.135 122 L HN 0.065 nan 8.230 nan 0.000 0.445 123 A N 5.116 127.993 122.820 0.094 0.000 2.330 123 A HA 0.566 4.887 4.320 0.000 0.000 0.327 123 A C -1.625 176.031 177.584 0.120 0.000 1.155 123 A CA -0.431 51.661 52.037 0.092 0.000 0.803 123 A CB 0.558 19.579 19.000 0.036 0.000 1.208 123 A HN 0.774 nan 8.150 nan 0.000 0.477 124 Y N 1.723 122.040 120.300 0.028 0.000 2.391 124 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 124 Y C -1.019 174.891 175.900 0.016 0.000 0.965 124 Y CA -0.641 57.490 58.100 0.053 0.000 1.067 124 Y CB 2.093 40.637 38.460 0.140 0.000 1.199 124 Y HN 0.484 nan 8.280 nan 0.000 0.450 125 V N 5.366 125.254 119.914 -0.044 0.000 2.444 125 V HA 0.297 4.417 4.120 0.000 0.000 0.294 125 V C -0.989 175.107 176.094 0.003 0.000 1.022 125 V CA -0.822 61.456 62.300 -0.038 0.000 0.850 125 V CB 1.477 33.261 31.823 -0.065 0.000 0.992 125 V HN 0.683 nan 8.190 nan 0.000 0.426 126 D N 4.260 124.720 120.400 0.101 0.000 2.193 126 D HA 0.656 5.297 4.640 0.000 0.000 0.244 126 D C -0.576 175.762 176.300 0.062 0.000 1.064 126 D CA 0.037 54.138 54.000 0.168 0.000 0.845 126 D CB 1.819 42.786 40.800 0.278 0.000 1.148 126 D HN 0.398 nan 8.370 nan 0.000 0.464 127 I N 2.063 122.666 120.570 0.055 0.000 2.499 127 I HA 0.357 4.527 4.170 0.000 0.000 0.288 127 I C -0.398 175.745 176.117 0.042 0.000 1.048 127 I CA -0.684 60.643 61.300 0.044 0.000 1.062 127 I CB 2.202 40.230 38.000 0.046 0.000 1.238 127 I HN 0.122 nan 8.210 nan 0.000 0.426 128 D N 3.133 123.542 120.400 0.014 0.000 2.677 128 D HA 0.288 4.928 4.640 0.000 0.000 0.298 128 D C -1.184 175.107 176.300 -0.014 0.000 1.250 128 D CA -0.329 53.660 54.000 -0.017 0.000 0.888 128 D CB 1.694 42.407 40.800 -0.145 0.000 1.397 128 D HN 0.318 nan 8.370 nan 0.000 0.461 129 Y N 0.376 120.693 120.300 0.028 0.000 2.426 129 Y HA 0.218 4.769 4.550 0.000 0.000 0.344 129 Y C 1.608 177.515 175.900 0.011 0.000 1.256 129 Y CA -0.356 57.753 58.100 0.016 0.000 1.451 129 Y CB 0.090 38.555 38.460 0.008 0.000 1.342 129 Y HN 0.310 nan 8.280 nan 0.000 0.600 130 N N 1.302 120.091 118.700 0.149 0.000 2.037 130 N HA -0.297 4.443 4.740 0.000 0.000 0.196 130 N C 1.184 176.699 175.510 0.009 0.000 1.034 130 N CA 2.464 55.549 53.050 0.057 0.000 0.861 130 N CB -0.016 38.518 38.487 0.080 0.000 1.039 130 N HN 0.914 nan 8.380 nan 0.000 0.427 131 E N 0.137 120.398 120.200 0.102 0.000 2.110 131 E HA -0.097 4.253 4.350 0.000 0.000 0.193 131 E C 2.085 178.638 176.600 -0.079 0.000 0.988 131 E CA 1.171 57.613 56.400 0.071 0.000 0.804 131 E CB -0.338 29.492 29.700 0.217 0.000 0.745 131 E HN 0.306 nan 8.360 nan 0.000 0.458 132 S N 0.157 115.619 115.700 -0.398 0.000 2.355 132 S HA -0.141 4.329 4.470 0.000 0.000 0.222 132 S C 2.174 176.637 174.600 -0.229 0.000 1.031 132 S CA 1.382 59.304 58.200 -0.463 0.000 0.993 132 S CB -0.334 62.226 63.200 -1.066 0.000 0.859 132 S HN 0.244 nan 8.310 nan 0.000 0.453 133 V N -0.125 119.658 119.914 -0.218 0.000 2.626 133 V HA 0.030 4.150 4.120 0.000 0.000 0.252 133 V C 2.325 178.380 176.094 -0.065 0.000 1.067 133 V CA 1.641 63.883 62.300 -0.096 0.000 1.081 133 V CB -0.920 30.865 31.823 -0.063 0.000 0.686 133 V HN 0.312 nan 8.190 nan 0.000 0.468 134 E N 0.603 120.760 120.200 -0.071 0.000 2.072 134 E HA -0.142 4.208 4.350 0.000 0.000 0.191 134 E C 2.084 178.615 176.600 -0.114 0.000 0.985 134 E CA 1.626 57.984 56.400 -0.069 0.000 0.801 134 E CB -0.288 29.386 29.700 -0.043 0.000 0.750 134 E HN 0.617 nan 8.360 nan 0.000 0.452 135 L N 1.629 122.796 121.223 -0.094 0.000 2.072 135 L HA -0.089 4.252 4.340 0.000 0.000 0.205 135 L C 2.303 179.079 176.870 -0.156 0.000 1.079 135 L CA 1.820 56.580 54.840 -0.133 0.000 0.752 135 L CB -0.450 41.611 42.059 0.004 0.000 0.906 135 L HN -0.078 nan 8.230 nan 0.000 0.436 136 K N -0.353 120.024 120.400 -0.037 0.000 2.044 136 K HA -0.291 4.029 4.320 0.000 0.000 0.210 136 K C 2.120 178.691 176.600 -0.048 0.000 1.049 136 K CA 1.953 58.260 56.287 0.033 0.000 0.927 136 K CB -0.300 32.263 32.500 0.105 0.000 0.713 136 K HN 0.455 nan 8.250 nan 0.000 0.443 137 N N 0.136 118.801 118.700 -0.059 0.000 2.069 137 N HA -0.147 4.593 4.740 0.000 0.000 0.191 137 N C 1.534 176.945 175.510 -0.163 0.000 1.031 137 N CA 2.112 55.123 53.050 -0.065 0.000 0.852 137 N CB -0.249 38.208 38.487 -0.049 0.000 1.018 137 N HN 0.105 nan 8.380 nan 0.000 0.423 138 S N -0.047 115.466 115.700 -0.310 0.000 2.359 138 S HA -0.098 4.372 4.470 0.000 0.000 0.224 138 S C 1.984 176.252 174.600 -0.552 0.000 1.035 138 S CA 1.319 59.168 58.200 -0.585 0.000 1.018 138 S CB -0.385 62.126 63.200 -1.148 0.000 0.876 138 S HN 0.359 nan 8.310 nan 0.000 0.448 139 I N 1.345 121.607 120.570 -0.513 0.000 2.142 139 I HA -0.194 3.976 4.170 0.000 0.000 0.240 139 I C 2.120 178.117 176.117 -0.200 0.000 1.078 139 I CA 1.146 62.238 61.300 -0.347 0.000 1.343 139 I CB -0.459 37.166 38.000 -0.625 0.000 1.046 139 I HN 0.217 nan 8.210 nan 0.000 0.405 140 L N 0.154 121.288 121.223 -0.148 0.000 2.079 140 L HA -0.221 4.119 4.340 0.000 0.000 0.210 140 L C 2.705 179.542 176.870 -0.054 0.000 1.081 140 L CA 1.506 56.299 54.840 -0.079 0.000 0.752 140 L CB -0.586 41.449 42.059 -0.040 0.000 0.896 140 L HN 0.207 nan 8.230 nan 0.000 0.433 141 R N -0.566 119.906 120.500 -0.046 0.000 2.153 141 R HA -0.137 4.203 4.340 0.000 0.000 0.218 141 R C 2.160 178.471 176.300 0.018 0.000 1.072 141 R CA 0.913 57.005 56.100 -0.013 0.000 0.990 141 R CB -0.025 30.268 30.300 -0.011 0.000 0.889 141 R HN 0.240 nan 8.270 nan 0.000 0.452 142 E N 0.970 121.198 120.200 0.046 0.000 2.086 142 E HA -0.021 4.329 4.350 0.000 0.000 0.190 142 E C 0.282 176.918 176.600 0.061 0.000 0.975 142 E CA 0.462 56.931 56.400 0.116 0.000 0.813 142 E CB 0.096 29.993 29.700 0.329 0.000 0.768 142 E HN -0.005 nan 8.360 nan 0.000 0.457 143 S N 0.491 116.211 115.700 0.034 0.000 2.516 143 S HA -0.027 4.443 4.470 0.000 0.000 0.282 143 S C 1.001 175.615 174.600 0.024 0.000 1.286 143 S CA 0.024 58.236 58.200 0.021 0.000 1.066 143 S CB 0.579 63.784 63.200 0.008 0.000 0.884 143 S HN 0.393 nan 8.310 nan 0.000 0.491 144 E N 3.916 124.133 120.200 0.029 0.000 2.051 144 E HA -0.157 4.193 4.350 0.000 0.000 0.192 144 E C 1.764 178.395 176.600 0.052 0.000 0.991 144 E CA 1.346 57.765 56.400 0.032 0.000 0.799 144 E CB -0.084 29.631 29.700 0.026 0.000 0.748 144 E HN 0.907 nan 8.360 nan 0.000 0.449 145 I N 0.575 121.195 120.570 0.083 0.000 2.226 145 I HA -0.274 3.896 4.170 0.000 0.000 0.245 145 I C 2.105 178.328 176.117 0.177 0.000 1.100 145 I CA 0.900 62.294 61.300 0.158 0.000 1.374 145 I CB 0.084 38.204 38.000 0.200 0.000 1.057 145 I HN 0.179 nan 8.210 nan 0.000 0.413 146 L N 0.033 121.306 121.223 0.084 0.000 2.027 146 L HA -0.170 4.170 4.340 0.000 0.000 0.206 146 L C 2.762 179.572 176.870 -0.099 0.000 1.074 146 L CA 1.096 55.889 54.840 -0.078 0.000 0.745 146 L CB -0.759 41.249 42.059 -0.084 0.000 0.898 146 L HN 0.157 nan 8.230 nan 0.000 0.433 147 R N 0.513 120.989 120.500 -0.039 0.000 2.094 147 R HA -0.207 4.133 4.340 0.000 0.000 0.239 147 R C 2.322 178.606 176.300 -0.027 0.000 1.137 147 R CA 1.885 57.967 56.100 -0.031 0.000 0.943 147 R CB -0.407 29.891 30.300 -0.003 0.000 0.850 147 R HN 0.300 nan 8.270 nan 0.000 0.433 148 I N 0.465 121.037 120.570 0.005 0.000 2.286 148 I HA -0.286 3.885 4.170 0.000 0.000 0.248 148 I C 2.483 178.608 176.117 0.013 0.000 1.115 148 I CA 1.500 62.813 61.300 0.022 0.000 1.392 148 I CB -0.251 37.780 38.000 0.053 0.000 1.065 148 I HN 0.297 nan 8.210 nan 0.000 0.418 149 S N 0.887 116.588 115.700 0.001 0.000 2.400 149 S HA -0.131 4.339 4.470 0.000 0.000 0.232 149 S C 1.738 176.238 174.600 -0.167 0.000 1.025 149 S CA 1.093 59.252 58.200 -0.068 0.000 0.993 149 S CB -0.542 62.462 63.200 -0.327 0.000 0.808 149 S HN 0.477 nan 8.310 nan 0.000 0.478 150 L N 0.679 121.800 121.223 -0.170 0.000 2.693 150 L HA 0.387 4.727 4.340 0.000 0.000 0.235 150 L C 1.537 178.369 176.870 -0.063 0.000 1.127 150 L CA 0.179 54.925 54.840 -0.158 0.000 0.914 150 L CB -0.197 41.743 42.059 -0.197 0.000 1.193 150 L HN 0.533 nan 8.230 nan 0.000 0.502 151 G N 1.390 110.165 108.800 -0.041 0.000 2.305 151 G HA2 -0.278 3.683 3.960 0.000 0.000 0.287 151 G HA3 -0.278 3.683 3.960 0.000 0.000 0.287 151 G C 0.147 175.043 174.900 -0.006 0.000 1.036 151 G CA 0.166 45.256 45.100 -0.015 0.000 0.887 151 G HN 0.241 nan 8.290 nan 0.000 0.505 152 L N 0.279 121.497 121.223 -0.008 0.000 2.439 152 L HA 0.609 4.950 4.340 0.000 0.000 0.259 152 L C 1.346 178.218 176.870 0.005 0.000 1.129 152 L CA -0.213 54.629 54.840 0.003 0.000 0.803 152 L CB 1.329 43.390 42.059 0.003 0.000 1.161 152 L HN 0.436 nan 8.230 nan 0.000 0.462 153 S N -0.260 115.446 115.700 0.009 0.000 2.646 153 S HA 0.220 4.690 4.470 0.000 0.000 0.276 153 S C 0.589 175.197 174.600 0.012 0.000 1.222 153 S CA -0.735 57.471 58.200 0.011 0.000 1.014 153 S CB 1.815 65.022 63.200 0.012 0.000 0.991 153 S HN 0.666 nan 8.310 nan 0.000 0.533 154 K N 0.594 121.003 120.400 0.015 0.000 2.097 154 K HA -0.022 4.298 4.320 0.000 0.000 0.205 154 K C 0.031 176.645 176.600 0.024 0.000 1.050 154 K CA 1.101 57.401 56.287 0.021 0.000 0.938 154 K CB -0.090 32.424 32.500 0.023 0.000 0.718 154 K HN 0.774 nan 8.250 nan 0.000 0.442 155 E N 1.081 121.293 120.200 0.020 0.000 2.313 155 E HA 0.034 4.384 4.350 0.000 0.000 0.272 155 E C -0.760 175.850 176.600 0.017 0.000 1.038 155 E CA -0.341 56.072 56.400 0.021 0.000 0.863 155 E CB 1.106 30.818 29.700 0.018 0.000 1.060 155 E HN 0.053 nan 8.360 nan 0.000 0.402 156 D N 2.442 122.851 120.400 0.015 0.000 2.911 156 D HA -0.065 4.575 4.640 0.000 0.000 0.233 156 D C 0.780 177.091 176.300 0.018 0.000 1.134 156 D CA 0.317 54.325 54.000 0.013 0.000 1.011 156 D CB -0.836 39.969 40.800 0.008 0.000 1.174 156 D HN 0.523 nan 8.370 nan 0.000 0.440 157 T N -1.286 113.280 114.554 0.019 0.000 2.656 157 T HA -0.356 3.995 4.350 0.000 0.000 0.262 157 T C 1.238 175.955 174.700 0.029 0.000 1.070 157 T CA 1.463 63.575 62.100 0.022 0.000 1.160 157 T CB -0.497 68.383 68.868 0.020 0.000 0.855 157 T HN 0.369 nan 8.240 nan 0.000 0.456 158 A N 1.817 124.660 122.820 0.038 0.000 2.386 158 A HA 0.534 4.854 4.320 0.000 0.000 0.246 158 A C 0.254 177.878 177.584 0.066 0.000 1.089 158 A CA -0.329 51.745 52.037 0.062 0.000 0.790 158 A CB 0.134 19.187 19.000 0.088 0.000 1.042 158 A HN 0.459 nan 8.150 nan 0.000 0.497 159 K N 0.314 120.770 120.400 0.094 0.000 2.207 159 K HA 0.459 4.779 4.320 0.000 0.000 0.255 159 K C 0.175 176.807 176.600 0.052 0.000 0.941 159 K CA -0.244 56.082 56.287 0.065 0.000 0.825 159 K CB 1.734 34.267 32.500 0.056 0.000 1.119 159 K HN 0.676 nan 8.250 nan 0.000 0.430 160 S N 2.780 118.472 115.700 -0.013 0.000 2.599 160 S HA 0.005 4.475 4.470 0.000 0.000 0.303 160 S C -1.307 173.196 174.600 -0.162 0.000 1.267 160 S CA -0.745 57.398 58.200 -0.096 0.000 1.055 160 S CB 0.207 63.363 63.200 -0.074 0.000 0.790 160 S HN 0.480 nan 8.310 nan 0.000 0.500 161 P HA 0.236 nan 4.420 nan 0.000 0.257 161 P C -0.647 176.253 177.300 -0.666 0.000 1.325 161 P CA 0.040 62.822 63.100 -0.531 0.000 0.850 161 P CB -0.175 31.163 31.700 -0.603 0.000 1.324 162 F N -0.489 119.441 119.950 -0.032 0.000 2.450 162 F HA 0.320 4.848 4.527 0.000 0.000 0.332 162 F C 1.832 177.604 175.800 -0.048 0.000 1.093 162 F CA -0.979 56.989 58.000 -0.053 0.000 1.003 162 F CB 1.760 40.722 39.000 -0.065 0.000 1.151 162 F HN -0.355 nan 8.300 nan 0.000 0.474 163 L N 2.154 123.451 121.223 0.122 0.000 2.162 163 L HA 0.198 4.538 4.340 0.000 0.000 0.205 163 L C 0.147 177.052 176.870 0.058 0.000 1.086 163 L CA 0.953 55.829 54.840 0.059 0.000 0.778 163 L CB 0.072 42.144 42.059 0.021 0.000 0.928 163 L HN 0.458 nan 8.230 nan 0.000 0.446 164 I N -0.457 120.141 120.570 0.045 0.000 2.498 164 I HA 0.248 4.418 4.170 0.000 0.000 0.290 164 I C -1.178 174.883 176.117 -0.093 0.000 1.032 164 I CA -0.405 60.892 61.300 -0.005 0.000 1.073 164 I CB 2.215 40.222 38.000 0.011 0.000 1.251 164 I HN -0.154 nan 8.210 nan 0.000 0.426 165 D N 5.538 125.882 120.400 -0.093 0.000 2.381 165 D HA 0.243 4.883 4.640 0.000 0.000 0.245 165 D C -1.119 175.106 176.300 -0.126 0.000 1.297 165 D CA -0.296 53.561 54.000 -0.238 0.000 0.931 165 D CB 0.915 41.540 40.800 -0.293 0.000 1.334 165 D HN 0.377 nan 8.370 nan 0.000 0.535 166 Q N 2.679 122.427 119.800 -0.087 0.000 2.444 166 Q HA 0.576 4.916 4.340 0.000 0.000 0.251 166 Q C 0.625 176.627 176.000 0.004 0.000 0.939 166 Q CA 0.192 55.985 55.803 -0.016 0.000 0.740 166 Q CB 1.023 29.779 28.738 0.031 0.000 1.308 166 Q HN 0.545 nan 8.270 nan 0.000 0.461 167 G N 3.595 112.387 108.800 -0.013 0.000 2.596 167 G HA2 -0.383 3.577 3.960 0.000 0.000 0.304 167 G HA3 -0.383 3.577 3.960 0.000 0.000 0.304 167 G C 0.343 175.242 174.900 -0.002 0.000 1.189 167 G CA 0.354 45.452 45.100 -0.003 0.000 0.986 167 G HN 0.627 nan 8.290 nan 0.000 0.548 168 R N -0.233 120.285 120.500 0.031 0.000 2.426 168 R HA 0.342 4.682 4.340 0.000 0.000 0.263 168 R C -0.173 176.201 176.300 0.123 0.000 0.961 168 R CA 0.036 56.168 56.100 0.052 0.000 1.086 168 R CB 0.250 30.585 30.300 0.058 0.000 1.186 168 R HN 0.424 nan 8.270 nan 0.000 0.537 169 Y N 0.750 121.019 120.300 -0.052 0.000 2.391 169 Y HA 0.404 4.954 4.550 0.000 0.000 0.341 169 Y C -1.103 174.747 175.900 -0.082 0.000 0.965 169 Y CA -1.269 56.808 58.100 -0.039 0.000 1.067 169 Y CB 1.176 39.586 38.460 -0.082 0.000 1.199 169 Y HN -0.262 nan 8.280 nan 0.000 0.450 170 K N 5.499 125.483 120.400 -0.694 0.000 2.375 170 K HA 0.640 4.960 4.320 0.000 0.000 0.249 170 K C -2.079 174.029 176.600 -0.820 0.000 0.942 170 K CA -1.166 54.689 56.287 -0.720 0.000 0.806 170 K CB 2.581 34.714 32.500 -0.612 0.000 1.227 170 K HN 0.554 nan 8.250 nan 0.000 0.430 171 L N 1.684 122.630 121.223 -0.460 0.000 2.376 171 L HA 0.709 5.049 4.340 0.000 0.000 0.275 171 L C -1.655 175.250 176.870 0.059 0.000 0.987 171 L CA -0.194 54.520 54.840 -0.211 0.000 0.828 171 L CB 1.630 43.605 42.059 -0.140 0.000 1.249 171 L HN 0.777 nan 8.230 nan 0.000 0.409 172 A N 4.159 127.027 122.820 0.080 0.000 2.393 172 A HA 0.926 5.246 4.320 0.000 0.000 0.306 172 A C -0.590 176.996 177.584 0.003 0.000 1.050 172 A CA -0.199 51.877 52.037 0.066 0.000 0.724 172 A CB 1.383 20.441 19.000 0.097 0.000 1.248 172 A HN 1.128 nan 8.150 nan 0.000 0.424 173 A N 0.412 123.215 122.820 -0.029 0.000 2.388 173 A HA 0.591 4.911 4.320 0.000 0.000 0.257 173 A C -0.009 177.569 177.584 -0.010 0.000 1.095 173 A CA -0.026 52.001 52.037 -0.017 0.000 0.791 173 A CB -0.050 18.939 19.000 -0.018 0.000 1.029 173 A HN 2.001 nan 8.150 nan 0.000 0.489 174 C N 1.687 121.005 119.300 0.030 0.000 3.241 174 C HA 0.499 4.959 4.460 0.000 0.000 0.348 174 C C -1.453 173.586 174.990 0.082 0.000 1.180 174 C CA -0.727 58.314 59.018 0.039 0.000 1.273 174 C CB 1.602 29.364 27.740 0.036 0.000 1.620 174 C HN 0.967 nan 8.230 nan 0.000 0.510 175 D N 3.390 123.830 120.400 0.068 0.000 2.380 175 D HA 0.278 4.919 4.640 0.000 0.000 0.230 175 D C 0.855 177.201 176.300 0.077 0.000 1.154 175 D CA -0.051 53.996 54.000 0.078 0.000 0.859 175 D CB 0.646 41.476 40.800 0.051 0.000 1.045 175 D HN 0.604 nan 8.370 nan 0.000 0.495 176 L N 3.213 124.498 121.223 0.103 0.000 2.478 176 L HA 0.015 4.356 4.340 0.000 0.000 0.223 176 L C 1.298 178.225 176.870 0.096 0.000 1.140 176 L CA 0.351 55.255 54.840 0.107 0.000 0.842 176 L CB -0.200 41.942 42.059 0.138 0.000 0.953 176 L HN 0.341 nan 8.230 nan 0.000 0.452 177 N N -0.687 118.063 118.700 0.083 0.000 2.521 177 N HA -0.090 4.651 4.740 0.000 0.000 0.188 177 N C 0.247 175.786 175.510 0.048 0.000 1.146 177 N CA 0.199 53.290 53.050 0.069 0.000 0.893 177 N CB 0.171 38.700 38.487 0.069 0.000 0.975 177 N HN 0.114 nan 8.380 nan 0.000 0.451 178 D N 0.782 121.208 120.400 0.044 0.000 2.473 178 D HA 0.062 4.703 4.640 0.000 0.000 0.226 178 D C 0.619 176.936 176.300 0.028 0.000 1.089 178 D CA -0.474 53.543 54.000 0.028 0.000 0.883 178 D CB 0.695 41.508 40.800 0.022 0.000 1.029 178 D HN 0.117 nan 8.370 nan 0.000 0.517 179 I N 2.528 123.111 120.570 0.022 0.000 2.676 179 I HA -0.105 4.066 4.170 0.000 0.000 0.259 179 I C 1.390 177.514 176.117 0.012 0.000 1.194 179 I CA 1.110 62.423 61.300 0.023 0.000 1.473 179 I CB 0.175 38.188 38.000 0.022 0.000 1.096 179 I HN 0.179 nan 8.210 nan 0.000 0.443 180 T N 0.436 114.992 114.554 0.004 0.000 2.777 180 T HA -0.190 4.160 4.350 0.000 0.000 0.266 180 T C 1.752 176.452 174.700 -0.000 0.000 1.040 180 T CA 1.758 63.856 62.100 -0.002 0.000 1.141 180 T CB -0.273 68.591 68.868 -0.007 0.000 0.868 180 T HN 0.530 nan 8.240 nan 0.000 0.444 181 E N 0.446 120.648 120.200 0.003 0.000 2.058 181 E HA -0.171 4.179 4.350 0.000 0.000 0.194 181 E C 2.116 178.720 176.600 0.007 0.000 0.997 181 E CA 1.478 57.878 56.400 0.000 0.000 0.801 181 E CB -0.059 29.642 29.700 0.003 0.000 0.746 181 E HN 0.399 nan 8.360 nan 0.000 0.450 182 T N 0.013 114.581 114.554 0.023 0.000 2.746 182 T HA -0.172 4.178 4.350 0.000 0.000 0.267 182 T C 2.061 176.783 174.700 0.038 0.000 1.039 182 T CA 1.998 64.122 62.100 0.039 0.000 1.142 182 T CB -0.604 68.300 68.868 0.059 0.000 0.866 182 T HN 0.464 nan 8.240 nan 0.000 0.444 183 T N 1.187 115.754 114.554 0.022 0.000 2.777 183 T HA -0.056 4.294 4.350 0.000 0.000 0.266 183 T C 2.021 176.726 174.700 0.008 0.000 1.040 183 T CA 0.675 62.780 62.100 0.009 0.000 1.141 183 T CB -0.298 68.561 68.868 -0.014 0.000 0.868 183 T HN 0.322 nan 8.240 nan 0.000 0.444 184 R N 0.379 120.881 120.500 0.003 0.000 2.096 184 R HA 0.070 4.411 4.340 0.000 0.000 0.235 184 R C 2.476 178.781 176.300 0.008 0.000 1.127 184 R CA 1.307 57.407 56.100 0.001 0.000 0.968 184 R CB -0.684 29.610 30.300 -0.011 0.000 0.861 184 R HN 0.329 nan 8.270 nan 0.000 0.440 185 L N 1.217 122.444 121.223 0.006 0.000 2.017 185 L HA -0.131 4.209 4.340 0.000 0.000 0.208 185 L C 1.958 178.877 176.870 0.082 0.000 1.073 185 L CA 1.661 56.507 54.840 0.011 0.000 0.745 185 L CB -0.474 41.584 42.059 -0.002 0.000 0.894 185 L HN 0.121 nan 8.230 nan 0.000 0.432 186 L N -0.505 120.774 121.223 0.093 0.000 2.079 186 L HA -0.231 4.109 4.340 0.000 0.000 0.210 186 L C 2.235 179.187 176.870 0.137 0.000 1.081 186 L CA 1.252 56.180 54.840 0.147 0.000 0.752 186 L CB -0.886 41.273 42.059 0.166 0.000 0.896 186 L HN 0.305 nan 8.230 nan 0.000 0.433 187 D N -0.208 120.240 120.400 0.079 0.000 2.190 187 D HA -0.158 4.483 4.640 0.000 0.000 0.200 187 D C 1.992 178.347 176.300 0.091 0.000 0.992 187 D CA 1.742 55.780 54.000 0.063 0.000 0.854 187 D CB -0.025 40.793 40.800 0.030 0.000 0.936 187 D HN 0.376 nan 8.370 nan 0.000 0.462 188 V N -1.373 118.612 119.914 0.118 0.000 3.647 188 V HA 0.106 4.226 4.120 0.000 0.000 0.279 188 V C 1.578 177.803 176.094 0.220 0.000 1.314 188 V CA 0.537 62.931 62.300 0.157 0.000 1.125 188 V CB -0.476 31.441 31.823 0.157 0.000 0.907 188 V HN 0.363 nan 8.190 nan 0.000 0.434 189 C N -0.746 118.678 119.300 0.206 0.000 3.657 189 C HA 0.670 5.131 4.460 0.000 0.000 0.291 189 C C 0.851 175.897 174.990 0.093 0.000 1.572 189 C CA 0.355 59.459 59.018 0.142 0.000 1.818 189 C CB -1.129 26.720 27.740 0.182 0.000 2.903 189 C HN 0.690 nan 8.230 nan 0.000 0.632 190 T N -2.282 112.359 114.554 0.144 0.000 2.864 190 T HA 0.654 5.004 4.350 0.000 0.000 0.299 190 T C -1.633 173.194 174.700 0.212 0.000 1.166 190 T CA -0.284 61.922 62.100 0.178 0.000 1.007 190 T CB 2.027 71.079 68.868 0.307 0.000 1.219 190 T HN 0.109 nan 8.240 nan 0.000 0.506 191 K N 1.080 121.616 120.400 0.226 0.000 2.292 191 K HA 0.422 4.743 4.320 0.000 0.000 0.257 191 K C 1.092 177.881 176.600 0.314 0.000 0.940 191 K CA -0.961 55.446 56.287 0.199 0.000 0.811 191 K CB 2.368 34.943 32.500 0.124 0.000 1.120 191 K HN 0.835 nan 8.250 nan 0.000 0.428 192 R N 2.148 122.784 120.500 0.227 0.000 2.133 192 R HA -0.189 4.151 4.340 0.000 0.000 0.247 192 R C 1.223 177.681 176.300 0.263 0.000 1.151 192 R CA 2.177 58.408 56.100 0.219 0.000 0.971 192 R CB 0.303 30.638 30.300 0.059 0.000 0.866 192 R HN 0.631 nan 8.270 nan 0.000 0.447 193 E N 0.523 120.830 120.200 0.178 0.000 2.489 193 E HA -0.016 4.334 4.350 0.000 0.000 0.193 193 E C 0.253 176.935 176.600 0.137 0.000 1.057 193 E CA 0.153 56.638 56.400 0.141 0.000 0.866 193 E CB 0.053 29.811 29.700 0.097 0.000 0.916 193 E HN 0.419 nan 8.360 nan 0.000 0.500 194 I N 3.203 123.857 120.570 0.140 0.000 2.365 194 I HA 0.200 4.370 4.170 0.000 0.000 0.291 194 I C -2.196 173.960 176.117 0.065 0.000 1.004 194 I CA -2.564 58.785 61.300 0.082 0.000 1.311 194 I CB 0.967 38.996 38.000 0.048 0.000 1.401 194 I HN -0.259 nan 8.210 nan 0.000 0.491 195 P HA -0.008 nan 4.420 nan 0.000 0.262 195 P C -0.779 176.520 177.300 -0.002 0.000 1.182 195 P CA 0.351 63.514 63.100 0.104 0.000 0.761 195 P CB 0.325 32.106 31.700 0.136 0.000 0.795 196 T N 4.610 119.050 114.554 -0.189 0.000 2.812 196 T HA 0.518 4.868 4.350 0.000 0.000 0.282 196 T C 0.173 174.536 174.700 -0.561 0.000 0.990 196 T CA -0.392 61.444 62.100 -0.440 0.000 0.960 196 T CB 0.550 68.918 68.868 -0.834 0.000 0.948 196 T HN 0.159 nan 8.240 nan 0.000 0.438 197 I N 3.091 123.342 120.570 -0.532 0.000 2.331 197 I HA 0.437 4.607 4.170 0.000 0.000 0.292 197 I C -0.315 175.510 176.117 -0.486 0.000 0.998 197 I CA -0.944 60.009 61.300 -0.578 0.000 1.267 197 I CB 1.440 39.144 38.000 -0.493 0.000 1.386 197 I HN 0.229 nan 8.210 nan 0.000 0.476 198 V N 7.619 127.240 119.914 -0.489 0.000 2.435 198 V HA 0.471 4.591 4.120 0.000 0.000 0.290 198 V C 0.004 175.704 176.094 -0.657 0.000 1.030 198 V CA -0.475 61.417 62.300 -0.680 0.000 0.881 198 V CB 1.824 32.959 31.823 -1.147 0.000 0.983 198 V HN 0.473 nan 8.190 nan 0.000 0.445 199 I N 4.139 124.433 120.570 -0.460 0.000 2.433 199 I HA 0.535 4.706 4.170 0.000 0.000 0.292 199 I C -0.164 175.910 176.117 -0.072 0.000 1.001 199 I CA -0.243 60.930 61.300 -0.212 0.000 1.119 199 I CB 2.198 40.127 38.000 -0.119 0.000 1.289 199 I HN 0.677 nan 8.210 nan 0.000 0.438 200 S N 3.755 119.549 115.700 0.155 0.000 2.524 200 S HA 0.345 4.816 4.470 0.000 0.000 0.227 200 S C -0.729 174.069 174.600 0.329 0.000 1.304 200 S CA -0.788 57.601 58.200 0.316 0.000 1.185 200 S CB 0.941 64.506 63.200 0.607 0.000 1.104 200 S HN 0.700 nan 8.310 nan 0.000 0.475 201 E N 2.015 122.371 120.200 0.260 0.000 2.055 201 E HA 0.366 4.716 4.350 0.000 0.000 0.274 201 E C -0.419 176.381 176.600 0.333 0.000 0.949 201 E CA -0.600 55.975 56.400 0.292 0.000 0.775 201 E CB 0.368 30.157 29.700 0.149 0.000 1.097 201 E HN 0.860 nan 8.360 nan 0.000 0.404 202 C N 4.093 123.635 119.300 0.404 0.000 4.235 202 C HA -0.185 4.275 4.460 0.000 0.000 0.301 202 C C 1.068 176.271 174.990 0.355 0.000 1.409 202 C CA 0.599 59.822 59.018 0.342 0.000 2.024 202 C CB -2.694 25.285 27.740 0.399 0.000 1.286 202 C HN 0.862 nan 8.230 nan 0.000 0.746 203 L N -0.349 121.071 121.223 0.328 0.000 2.453 203 L HA 0.325 4.665 4.340 0.000 0.000 0.190 203 L C 2.060 179.107 176.870 0.294 0.000 1.093 203 L CA 1.103 56.153 54.840 0.349 0.000 0.834 203 L CB -0.407 41.840 42.059 0.314 0.000 1.090 203 L HN 0.380 nan 8.230 nan 0.000 0.489 204 L N 0.487 121.868 121.223 0.263 0.000 2.275 204 L HA -0.176 4.164 4.340 0.000 0.000 0.215 204 L C 2.763 179.692 176.870 0.098 0.000 1.119 204 L CA 0.997 55.950 54.840 0.189 0.000 0.790 204 L CB -0.923 41.256 42.059 0.200 0.000 0.919 204 L HN 0.635 nan 8.230 nan 0.000 0.443 205 C N -1.966 117.346 119.300 0.020 0.000 2.419 205 C HA -0.163 4.297 4.460 0.000 0.000 0.283 205 C C 2.167 176.986 174.990 -0.285 0.000 1.373 205 C CA -0.026 58.896 59.018 -0.160 0.000 1.781 205 C CB -1.681 25.876 27.740 -0.304 0.000 1.886 205 C HN 0.477 nan 8.230 nan 0.000 0.520 206 Y N 0.160 120.507 120.300 0.078 0.000 2.457 206 Y HA 0.438 4.988 4.550 0.001 0.000 0.263 206 Y C 1.450 177.330 175.900 -0.032 0.000 1.164 206 Y CA -0.302 57.810 58.100 0.019 0.000 1.274 206 Y CB -0.293 38.189 38.460 0.036 0.000 1.097 206 Y HN 0.269 nan 8.280 nan 0.000 0.523 207 M N -0.826 118.825 119.600 0.084 0.000 2.478 207 M HA 0.276 4.756 4.480 0.000 0.000 0.327 207 M C -0.511 175.757 176.300 -0.053 0.000 1.187 207 M CA -0.666 54.662 55.300 0.047 0.000 1.022 207 M CB 1.105 33.763 32.600 0.097 0.000 1.629 207 M HN 0.123 nan 8.290 nan 0.000 0.461 208 H N 0.638 119.742 119.070 0.057 0.000 2.690 208 H HA 0.034 4.590 4.556 0.000 0.000 0.365 208 H C 0.931 176.276 175.328 0.027 0.000 1.142 208 H CA 0.515 56.585 56.048 0.037 0.000 1.417 208 H CB 0.555 30.329 29.762 0.021 0.000 1.446 208 H HN 0.648 nan 8.280 nan 0.000 0.599 209 N N 1.953 120.739 118.700 0.143 0.000 2.149 209 N HA -0.220 4.520 4.740 0.000 0.000 0.188 209 N C 0.785 176.315 175.510 0.034 0.000 1.019 209 N CA 1.340 54.444 53.050 0.089 0.000 0.857 209 N CB 0.061 38.602 38.487 0.091 0.000 0.997 209 N HN 0.608 nan 8.380 nan 0.000 0.426 210 N N 0.105 118.832 118.700 0.045 0.000 2.084 210 N HA -0.139 4.601 4.740 0.000 0.000 0.190 210 N C 1.275 176.781 175.510 -0.006 0.000 1.030 210 N CA 1.090 54.142 53.050 0.002 0.000 0.849 210 N CB 0.002 38.488 38.487 -0.001 0.000 1.012 210 N HN 0.210 nan 8.380 nan 0.000 0.423 211 E N 0.422 120.642 120.200 0.033 0.000 2.077 211 E HA -0.134 4.216 4.350 0.000 0.000 0.193 211 E C 2.245 178.848 176.600 0.004 0.000 0.989 211 E CA 1.331 57.750 56.400 0.033 0.000 0.800 211 E CB -0.273 29.474 29.700 0.078 0.000 0.746 211 E HN 0.378 nan 8.360 nan 0.000 0.452 212 S N 0.118 115.811 115.700 -0.012 0.000 2.368 212 S HA -0.188 4.283 4.470 0.000 0.000 0.224 212 S C 2.090 176.565 174.600 -0.207 0.000 1.029 212 S CA 1.082 59.236 58.200 -0.076 0.000 0.988 212 S CB -0.271 62.874 63.200 -0.091 0.000 0.838 212 S HN 0.073 nan 8.310 nan 0.000 0.462 213 Q N 0.981 120.654 119.800 -0.212 0.000 2.079 213 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 213 Q C 2.033 177.893 176.000 -0.233 0.000 0.974 213 Q CA 1.220 56.847 55.803 -0.294 0.000 0.840 213 Q CB -0.718 27.888 28.738 -0.219 0.000 0.898 213 Q HN 0.511 nan 8.270 nan 0.000 0.430 214 L N -0.329 120.814 121.223 -0.133 0.000 2.093 214 L HA -0.072 4.268 4.340 0.000 0.000 0.208 214 L C 1.948 178.778 176.870 -0.067 0.000 1.085 214 L CA 1.388 56.171 54.840 -0.094 0.000 0.755 214 L CB -0.802 41.225 42.059 -0.053 0.000 0.904 214 L HN 0.400 nan 8.230 nan 0.000 0.435 215 L N -0.640 120.562 121.223 -0.034 0.000 2.017 215 L HA -0.170 4.170 4.340 0.000 0.000 0.208 215 L C 2.349 179.270 176.870 0.086 0.000 1.073 215 L CA 1.798 56.676 54.840 0.064 0.000 0.745 215 L CB -0.487 41.651 42.059 0.131 0.000 0.894 215 L HN 0.263 nan 8.230 nan 0.000 0.432 216 I N -0.269 120.202 120.570 -0.166 0.000 2.179 216 I HA -0.325 3.846 4.170 0.000 0.000 0.242 216 I C 2.107 178.052 176.117 -0.287 0.000 1.088 216 I CA 1.330 62.337 61.300 -0.488 0.000 1.357 216 I CB -0.514 36.816 38.000 -1.117 0.000 1.051 216 I HN 0.368 nan 8.210 nan 0.000 0.409 217 N N 0.264 118.802 118.700 -0.271 0.000 2.106 217 N HA -0.126 4.614 4.740 0.000 0.000 0.188 217 N C 1.876 177.306 175.510 -0.134 0.000 1.029 217 N CA 1.893 54.811 53.050 -0.221 0.000 0.848 217 N CB -0.784 37.586 38.487 -0.195 0.000 1.007 217 N HN 0.306 nan 8.380 nan 0.000 0.423 218 T N 1.914 116.422 114.554 -0.076 0.000 2.708 218 T HA 0.028 4.378 4.350 0.000 0.000 0.266 218 T C 2.140 176.829 174.700 -0.019 0.000 1.037 218 T CA 0.741 62.812 62.100 -0.049 0.000 1.146 218 T CB -0.211 68.643 68.868 -0.024 0.000 0.865 218 T HN 0.152 nan 8.240 nan 0.000 0.435 219 I N 0.709 121.343 120.570 0.106 0.000 2.202 219 I HA -0.165 4.005 4.170 0.000 0.000 0.242 219 I C 2.649 178.894 176.117 0.213 0.000 1.091 219 I CA 1.256 62.683 61.300 0.211 0.000 1.368 219 I CB -0.393 37.845 38.000 0.397 0.000 1.058 219 I HN 0.231 nan 8.210 nan 0.000 0.410 220 M N 0.028 119.705 119.600 0.128 0.000 2.106 220 M HA -0.234 4.246 4.480 0.000 0.000 0.259 220 M C 2.410 178.549 176.300 -0.269 0.000 1.068 220 M CA 1.768 56.876 55.300 -0.320 0.000 1.100 220 M CB -0.525 31.653 32.600 -0.704 0.000 1.351 220 M HN 0.161 nan 8.290 nan 0.000 0.404 221 S N 0.001 115.583 115.700 -0.197 0.000 2.500 221 S HA -0.083 4.387 4.470 0.000 0.000 0.239 221 S C 1.601 176.101 174.600 -0.166 0.000 0.989 221 S CA 0.964 59.070 58.200 -0.157 0.000 0.951 221 S CB -0.178 62.941 63.200 -0.135 0.000 0.759 221 S HN 0.409 nan 8.310 nan 0.000 0.523 222 K N -0.144 120.080 120.400 -0.294 0.000 2.418 222 K HA 0.125 4.446 4.320 0.000 0.000 0.195 222 K C -0.703 175.413 176.600 -0.806 0.000 1.035 222 K CA 0.483 56.403 56.287 -0.613 0.000 1.003 222 K CB 0.231 32.209 32.500 -0.870 0.000 0.793 222 K HN 0.230 nan 8.250 nan 0.000 0.494 223 F N -0.662 119.417 119.950 0.216 0.000 2.529 223 F HA 0.231 4.758 4.527 0.000 0.000 0.320 223 F C 1.176 177.178 175.800 0.337 0.000 1.118 223 F CA -0.977 57.190 58.000 0.279 0.000 0.915 223 F CB 1.941 41.158 39.000 0.363 0.000 1.161 223 F HN -0.258 nan 8.300 nan 0.000 0.445 224 S N 0.751 116.614 115.700 0.273 0.000 2.370 224 S HA -0.122 4.348 4.470 0.000 0.000 0.226 224 S C 0.189 174.617 174.600 -0.286 0.000 1.033 224 S CA 1.311 59.498 58.200 -0.022 0.000 1.011 224 S CB -0.358 62.775 63.200 -0.112 0.000 0.852 224 S HN 0.505 nan 8.310 nan 0.000 0.457 225 H N -1.491 117.675 119.070 0.161 0.000 2.930 225 H HA 0.620 5.176 4.556 0.000 0.000 0.371 225 H C 0.290 175.235 175.328 -0.639 0.000 1.169 225 H CA -0.098 55.786 56.048 -0.274 0.000 1.157 225 H CB 1.598 31.306 29.762 -0.091 0.000 1.789 225 H HN 0.377 nan 8.280 nan 0.000 0.547 226 G N 0.437 108.437 108.800 -1.334 0.000 2.427 226 G HA2 0.391 4.351 3.960 0.000 0.000 0.306 226 G HA3 0.391 4.351 3.960 0.000 0.000 0.306 226 G C -2.178 171.862 174.900 -1.432 0.000 1.280 226 G CA -0.619 43.694 45.100 -1.312 0.000 0.837 226 G HN 0.444 nan 8.290 nan 0.000 0.482 227 L N -0.109 120.402 121.223 -1.187 0.000 2.476 227 L HA 0.748 5.088 4.340 0.000 0.000 0.269 227 L C -1.748 175.013 176.870 -0.182 0.000 0.965 227 L CA -0.825 53.627 54.840 -0.648 0.000 0.845 227 L CB 1.820 43.281 42.059 -0.997 0.000 1.259 227 L HN 0.704 nan 8.230 nan 0.000 0.403 228 W N 7.732 129.079 121.300 0.078 0.000 2.349 228 W HA 0.537 5.197 4.660 0.001 0.000 0.309 228 W C -1.270 175.165 176.519 -0.140 0.000 1.083 228 W CA -0.993 56.396 57.345 0.074 0.000 1.224 228 W CB 1.380 30.968 29.460 0.214 0.000 1.256 228 W HN 0.437 nan 8.180 nan 0.000 0.461 229 I N 5.460 126.120 120.570 0.149 0.000 2.330 229 I HA 0.123 4.293 4.170 0.000 0.000 0.289 229 I C 0.234 176.496 176.117 0.243 0.000 1.001 229 I CA -0.272 61.090 61.300 0.104 0.000 1.193 229 I CB 1.553 39.552 38.000 -0.002 0.000 1.345 229 I HN 0.151 nan 8.210 nan 0.000 0.461 230 S N 6.029 121.837 115.700 0.179 0.000 2.500 230 S HA 0.588 5.058 4.470 0.000 0.000 0.301 230 S C -1.393 173.338 174.600 0.218 0.000 1.092 230 S CA -0.417 57.947 58.200 0.272 0.000 1.030 230 S CB 1.086 64.410 63.200 0.206 0.000 1.031 230 S HN 0.442 nan 8.310 nan 0.000 0.483 231 Y N 3.208 123.589 120.300 0.133 0.000 2.442 231 Y HA 0.690 5.240 4.550 0.000 0.000 0.344 231 Y C -0.935 175.033 175.900 0.113 0.000 0.976 231 Y CA -0.456 57.686 58.100 0.070 0.000 1.040 231 Y CB 1.496 40.003 38.460 0.078 0.000 1.228 231 Y HN 0.644 nan 8.280 nan 0.000 0.451 232 D N 5.518 125.632 120.400 -0.477 0.000 2.694 232 D HA 0.245 4.885 4.640 0.000 0.000 0.260 232 D C -3.048 173.003 176.300 -0.414 0.000 1.250 232 D CA -1.056 52.792 54.000 -0.252 0.000 0.763 232 D CB 2.717 43.490 40.800 -0.044 0.000 1.311 232 D HN 0.201 nan 8.370 nan 0.000 0.420 233 P HA 0.411 nan 4.420 nan 0.000 0.276 233 P C -0.504 176.618 177.300 -0.296 0.000 1.244 233 P CA -0.420 62.338 63.100 -0.571 0.000 0.801 233 P CB 0.821 32.306 31.700 -0.357 0.000 1.006 234 I N -2.997 117.403 120.570 -0.283 0.000 2.646 234 I HA 0.601 4.771 4.170 0.000 0.000 0.299 234 I C 1.247 177.396 176.117 0.052 0.000 1.036 234 I CA -0.992 60.260 61.300 -0.080 0.000 1.074 234 I CB 1.915 39.847 38.000 -0.113 0.000 1.258 234 I HN 0.344 nan 8.210 nan 0.000 0.430 235 G N 3.337 112.213 108.800 0.128 0.000 2.432 235 G HA2 0.333 4.293 3.960 0.000 0.000 0.219 235 G HA3 0.333 4.293 3.960 0.000 0.000 0.219 235 G C 0.823 175.885 174.900 0.270 0.000 1.135 235 G CA 0.572 45.797 45.100 0.208 0.000 0.767 235 G HN 1.599 nan 8.290 nan 0.000 0.550 236 G N -1.390 107.512 108.800 0.170 0.000 2.906 236 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 236 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 236 G C 0.529 175.459 174.900 0.050 0.000 1.170 236 G CA 0.405 45.568 45.100 0.106 0.000 0.775 236 G HN 1.153 nan 8.290 nan 0.000 0.630 237 S N 0.316 116.009 115.700 -0.011 0.000 2.497 237 S HA 0.202 4.672 4.470 0.000 0.000 0.218 237 S C 0.814 175.416 174.600 0.004 0.000 1.023 237 S CA 0.520 58.720 58.200 -0.001 0.000 0.913 237 S CB 0.205 63.397 63.200 -0.014 0.000 0.800 237 S HN 0.781 nan 8.310 nan 0.000 0.505 238 Q N 2.778 122.578 119.800 -0.000 0.000 2.392 238 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 238 Q C -2.569 173.443 176.000 0.021 0.000 1.003 238 Q CA -1.645 54.161 55.803 0.006 0.000 0.888 238 Q CB -0.252 28.484 28.738 -0.003 0.000 1.260 238 Q HN 0.262 nan 8.270 nan 0.000 0.435 239 P HA -0.017 nan 4.420 nan 0.000 0.266 239 P C -0.366 176.947 177.300 0.022 0.000 1.195 239 P CA 0.177 63.287 63.100 0.016 0.000 0.768 239 P CB 0.425 32.131 31.700 0.010 0.000 0.838 240 N N -0.583 118.131 118.700 0.023 0.000 2.776 240 N HA -0.181 4.559 4.740 0.000 0.000 0.249 240 N C -0.432 175.101 175.510 0.037 0.000 1.111 240 N CA 0.788 53.852 53.050 0.024 0.000 0.711 240 N CB -1.412 37.085 38.487 0.016 0.000 1.065 240 N HN 0.546 nan 8.380 nan 0.000 0.556 241 D N 0.465 120.899 120.400 0.056 0.000 2.347 241 D HA 0.213 4.853 4.640 0.000 0.000 0.235 241 D C 1.041 177.390 176.300 0.082 0.000 1.149 241 D CA -0.293 53.762 54.000 0.091 0.000 0.850 241 D CB 0.561 41.447 40.800 0.143 0.000 1.061 241 D HN 0.172 nan 8.370 nan 0.000 0.487 242 R N 2.922 123.457 120.500 0.059 0.000 2.310 242 R HA 0.066 4.406 4.340 0.000 0.000 0.202 242 R C 1.513 177.818 176.300 0.009 0.000 0.933 242 R CA -0.198 55.917 56.100 0.026 0.000 1.054 242 R CB -0.053 30.248 30.300 0.001 0.000 0.985 242 R HN 0.431 nan 8.270 nan 0.000 0.489 243 F N 1.287 121.141 119.950 -0.159 0.000 2.063 243 F HA -0.242 4.285 4.527 0.001 0.000 0.298 243 F C 2.298 177.991 175.800 -0.179 0.000 1.109 243 F CA 2.138 59.966 58.000 -0.287 0.000 1.212 243 F CB -0.550 37.991 39.000 -0.766 0.000 0.973 243 F HN 0.080 nan 8.300 nan 0.000 0.480 244 G N -0.755 108.106 108.800 0.101 0.000 2.418 244 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 244 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 244 G C 1.773 176.635 174.900 -0.064 0.000 1.158 244 G CA 0.879 46.000 45.100 0.035 0.000 0.771 244 G HN 0.659 nan 8.290 nan 0.000 0.545 245 A N 0.881 123.673 122.820 -0.047 0.000 1.877 245 A HA 0.024 4.344 4.320 0.000 0.000 0.216 245 A C 2.412 179.944 177.584 -0.086 0.000 1.186 245 A CA 1.405 53.412 52.037 -0.051 0.000 0.620 245 A CB -0.398 18.585 19.000 -0.029 0.000 0.822 245 A HN 0.377 nan 8.150 nan 0.000 0.443 246 I N -1.089 119.403 120.570 -0.131 0.000 2.226 246 I HA -0.291 3.879 4.170 0.000 0.000 0.245 246 I C 2.732 178.733 176.117 -0.193 0.000 1.100 246 I CA 1.911 63.116 61.300 -0.157 0.000 1.374 246 I CB -0.275 37.611 38.000 -0.191 0.000 1.057 246 I HN 0.453 nan 8.210 nan 0.000 0.413 247 M N 0.222 119.644 119.600 -0.298 0.000 2.099 247 M HA -0.242 4.238 4.480 0.000 0.000 0.262 247 M C 2.414 178.646 176.300 -0.112 0.000 1.067 247 M CA 1.837 56.982 55.300 -0.259 0.000 1.124 247 M CB -0.063 32.306 32.600 -0.384 0.000 1.353 247 M HN 0.176 nan 8.290 nan 0.000 0.410 248 Q N -0.823 118.924 119.800 -0.088 0.000 2.050 248 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 248 Q C 2.181 178.166 176.000 -0.025 0.000 0.980 248 Q CA 1.995 57.777 55.803 -0.035 0.000 0.840 248 Q CB -0.319 28.402 28.738 -0.027 0.000 0.898 248 Q HN 0.628 nan 8.270 nan 0.000 0.424 249 S N 1.053 116.730 115.700 -0.039 0.000 2.359 249 S HA -0.279 4.191 4.470 0.000 0.000 0.222 249 S C 1.707 176.295 174.600 -0.021 0.000 1.038 249 S CA 1.951 60.134 58.200 -0.028 0.000 1.051 249 S CB -0.381 62.798 63.200 -0.035 0.000 0.944 249 S HN 0.422 nan 8.310 nan 0.000 0.433 250 N N 0.335 119.015 118.700 -0.033 0.000 2.120 250 N HA 0.000 4.740 4.740 0.000 0.000 0.188 250 N C 1.828 177.341 175.510 0.005 0.000 1.024 250 N CA 1.531 54.571 53.050 -0.018 0.000 0.852 250 N CB -0.420 38.048 38.487 -0.032 0.000 1.003 250 N HN 0.458 nan 8.380 nan 0.000 0.424 251 L N 0.175 121.407 121.223 0.014 0.000 2.042 251 L HA -0.202 4.138 4.340 0.000 0.000 0.210 251 L C 2.357 179.246 176.870 0.032 0.000 1.076 251 L CA 1.276 56.143 54.840 0.045 0.000 0.749 251 L CB -0.396 41.709 42.059 0.077 0.000 0.893 251 L HN 0.192 nan 8.230 nan 0.000 0.432 252 K N 0.323 120.735 120.400 0.021 0.000 2.097 252 K HA -0.189 4.131 4.320 0.000 0.000 0.206 252 K C 1.799 178.406 176.600 0.011 0.000 1.049 252 K CA 1.641 57.938 56.287 0.016 0.000 0.933 252 K CB 0.040 32.547 32.500 0.010 0.000 0.717 252 K HN 0.377 nan 8.250 nan 0.000 0.442 253 E N -0.883 119.323 120.200 0.010 0.000 2.075 253 E HA -0.039 4.312 4.350 0.000 0.000 0.190 253 E C 1.955 178.562 176.600 0.013 0.000 0.969 253 E CA 1.075 57.481 56.400 0.009 0.000 0.815 253 E CB -0.084 29.620 29.700 0.007 0.000 0.776 253 E HN 0.399 nan 8.360 nan 0.000 0.457 254 S N 0.645 116.355 115.700 0.016 0.000 2.371 254 S HA -0.026 4.444 4.470 0.000 0.000 0.224 254 S C 1.828 176.440 174.600 0.018 0.000 1.029 254 S CA 0.652 58.865 58.200 0.021 0.000 0.978 254 S CB 0.014 63.231 63.200 0.028 0.000 0.833 254 S HN 0.019 nan 8.310 nan 0.000 0.466 255 R N 0.707 121.216 120.500 0.015 0.000 2.446 255 R HA 0.372 4.712 4.340 0.000 0.000 0.254 255 R C 0.441 176.734 176.300 -0.013 0.000 0.918 255 R CA 0.472 56.571 56.100 -0.002 0.000 1.069 255 R CB -1.310 28.985 30.300 -0.008 0.000 1.194 255 R HN 0.647 nan 8.270 nan 0.000 0.534 256 N N -0.338 118.362 118.700 0.001 0.000 2.863 256 N HA -0.205 4.535 4.740 0.000 0.000 0.245 256 N C -0.789 174.721 175.510 0.001 0.000 1.001 256 N CA 0.234 53.284 53.050 -0.000 0.000 0.901 256 N CB -0.393 38.089 38.487 -0.008 0.000 1.124 256 N HN -0.045 nan 8.380 nan 0.000 0.582 257 L N 1.259 122.486 121.223 0.006 0.000 2.439 257 L HA 0.472 4.812 4.340 0.000 0.000 0.259 257 L C 0.406 177.322 176.870 0.076 0.000 1.129 257 L CA 0.403 55.257 54.840 0.022 0.000 0.803 257 L CB 1.271 43.320 42.059 -0.017 0.000 1.161 257 L HN 0.039 nan 8.230 nan 0.000 0.462 258 E N 1.099 121.364 120.200 0.108 0.000 2.312 258 E HA 0.490 4.841 4.350 0.000 0.000 0.267 258 E C -1.183 175.490 176.600 0.122 0.000 0.894 258 E CA -0.522 55.927 56.400 0.082 0.000 0.773 258 E CB 2.122 31.837 29.700 0.025 0.000 1.241 258 E HN 0.414 nan 8.360 nan 0.000 0.432 259 M N 2.942 122.565 119.600 0.039 0.000 2.158 259 M HA 0.243 4.723 4.480 0.000 0.000 0.326 259 M C -2.160 174.111 176.300 -0.049 0.000 1.014 259 M CA -1.778 53.504 55.300 -0.029 0.000 0.961 259 M CB 1.221 33.782 32.600 -0.064 0.000 1.327 259 M HN 0.159 nan 8.290 nan 0.000 0.393 260 P HA -0.098 nan 4.420 nan 0.000 0.220 260 P C 1.147 178.418 177.300 -0.048 0.000 1.148 260 P CA 1.318 64.349 63.100 -0.115 0.000 0.803 260 P CB 0.061 31.564 31.700 -0.328 0.000 0.782 261 T N -4.869 109.677 114.554 -0.014 0.000 3.085 261 T HA 0.169 4.519 4.350 0.000 0.000 0.264 261 T C 1.356 176.089 174.700 0.056 0.000 1.019 261 T CA -0.277 61.834 62.100 0.019 0.000 0.910 261 T CB -0.761 68.216 68.868 0.181 0.000 1.059 261 T HN -0.171 nan 8.240 nan 0.000 0.542 262 L N 1.082 122.329 121.223 0.041 0.000 2.042 262 L HA 0.070 4.410 4.340 0.000 0.000 0.210 262 L C 2.015 178.915 176.870 0.051 0.000 1.076 262 L CA 1.915 56.791 54.840 0.061 0.000 0.749 262 L CB -0.553 41.523 42.059 0.029 0.000 0.893 262 L HN 0.247 nan 8.230 nan 0.000 0.432 263 M N -1.928 117.673 119.600 0.001 0.000 2.447 263 M HA 0.009 4.489 4.480 0.000 0.000 0.264 263 M C 2.091 178.342 176.300 -0.081 0.000 1.095 263 M CA 1.057 56.348 55.300 -0.016 0.000 1.125 263 M CB -1.546 31.043 32.600 -0.018 0.000 1.389 263 M HN 0.190 nan 8.290 nan 0.000 0.459 264 T N -0.208 114.235 114.554 -0.184 0.000 2.708 264 T HA -0.131 4.220 4.350 0.000 0.000 0.266 264 T C 0.417 174.836 174.700 -0.469 0.000 1.037 264 T CA 1.271 63.121 62.100 -0.417 0.000 1.146 264 T CB -0.339 68.101 68.868 -0.714 0.000 0.865 264 T HN 0.334 nan 8.240 nan 0.000 0.435 265 Y N 2.921 123.242 120.300 0.036 0.000 2.921 265 Y HA 0.295 4.845 4.550 0.000 0.000 0.346 265 Y C 1.166 177.123 175.900 0.095 0.000 1.182 265 Y CA -1.163 56.986 58.100 0.081 0.000 1.319 265 Y CB -0.187 38.347 38.460 0.123 0.000 1.403 265 Y HN 0.220 nan 8.280 nan 0.000 0.554 266 N N -0.425 118.352 118.700 0.127 0.000 2.280 266 N HA -0.012 4.728 4.740 0.000 0.000 0.192 266 N C -0.020 175.519 175.510 0.047 0.000 1.109 266 N CA 0.149 53.247 53.050 0.080 0.000 0.855 266 N CB 0.322 38.837 38.487 0.046 0.000 0.974 266 N HN 0.333 nan 8.380 nan 0.000 0.482 267 S N -0.605 115.141 115.700 0.077 0.000 2.599 267 S HA 0.364 4.834 4.470 0.000 0.000 0.294 267 S C 0.871 175.518 174.600 0.078 0.000 1.094 267 S CA -0.825 57.397 58.200 0.036 0.000 0.931 267 S CB 2.427 65.648 63.200 0.036 0.000 1.093 267 S HN 0.217 nan 8.310 nan 0.000 0.488 268 K N 0.808 121.223 120.400 0.024 0.000 2.147 268 K HA -0.120 4.201 4.320 0.000 0.000 0.205 268 K C 1.032 177.704 176.600 0.119 0.000 1.049 268 K CA 1.743 58.056 56.287 0.045 0.000 0.936 268 K CB -0.405 32.088 32.500 -0.011 0.000 0.722 268 K HN 0.600 nan 8.250 nan 0.000 0.446 269 E N 1.468 121.724 120.200 0.094 0.000 2.072 269 E HA -0.091 4.260 4.350 0.000 0.000 0.191 269 E C 1.875 178.558 176.600 0.138 0.000 0.985 269 E CA 1.451 57.911 56.400 0.101 0.000 0.801 269 E CB 0.026 29.767 29.700 0.068 0.000 0.750 269 E HN 0.356 nan 8.360 nan 0.000 0.452 270 K N -0.457 120.043 120.400 0.167 0.000 2.097 270 K HA -0.145 4.175 4.320 0.000 0.000 0.205 270 K C 2.097 178.876 176.600 0.298 0.000 1.050 270 K CA 1.118 57.544 56.287 0.231 0.000 0.938 270 K CB -0.247 32.399 32.500 0.243 0.000 0.718 270 K HN 0.147 nan 8.250 nan 0.000 0.442 271 Y N 1.478 121.875 120.300 0.162 0.000 2.097 271 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 271 Y C 2.277 178.232 175.900 0.093 0.000 1.152 271 Y CA 1.757 59.883 58.100 0.045 0.000 1.136 271 Y CB -0.296 38.201 38.460 0.062 0.000 0.975 271 Y HN 0.057 nan 8.280 nan 0.000 0.498 272 A N -0.399 122.616 122.820 0.326 0.000 2.024 272 A HA -0.228 4.093 4.320 0.000 0.000 0.220 272 A C 2.348 180.056 177.584 0.205 0.000 1.164 272 A CA 1.979 54.181 52.037 0.274 0.000 0.643 272 A CB -1.327 17.775 19.000 0.171 0.000 0.806 272 A HN 0.631 nan 8.150 nan 0.000 0.451 273 S N -0.062 115.695 115.700 0.095 0.000 2.469 273 S HA -0.175 4.295 4.470 0.000 0.000 0.238 273 S C 1.775 176.324 174.600 -0.084 0.000 0.998 273 S CA 1.098 59.317 58.200 0.032 0.000 0.957 273 S CB -0.454 62.772 63.200 0.044 0.000 0.764 273 S HN 0.642 nan 8.310 nan 0.000 0.514 274 R N -0.069 120.277 120.500 -0.256 0.000 2.193 274 R HA 0.069 4.409 4.340 0.000 0.000 0.229 274 R C 1.072 176.965 176.300 -0.678 0.000 1.110 274 R CA 1.225 56.949 56.100 -0.627 0.000 0.988 274 R CB -0.180 29.391 30.300 -1.215 0.000 0.871 274 R HN 0.571 nan 8.270 nan 0.000 0.458 275 W N 0.960 122.073 121.300 -0.313 0.000 3.194 275 W HA 0.153 4.813 4.660 0.000 0.000 0.408 275 W C 1.018 177.443 176.519 -0.156 0.000 1.072 275 W CA -0.051 57.132 57.345 -0.271 0.000 1.953 275 W CB 0.165 29.474 29.460 -0.251 0.000 1.091 275 W HN 0.189 nan 8.180 nan 0.000 0.699 276 S N -0.016 115.683 115.700 -0.002 0.000 2.474 276 S HA -0.114 4.356 4.470 0.000 0.000 0.235 276 S C 1.976 176.576 174.600 0.001 0.000 0.997 276 S CA 1.038 59.248 58.200 0.015 0.000 0.949 276 S CB -0.178 63.016 63.200 -0.010 0.000 0.766 276 S HN 0.131 nan 8.310 nan 0.000 0.517 277 A N 1.522 124.314 122.820 -0.047 0.000 2.070 277 A HA 0.493 4.813 4.320 0.000 0.000 0.220 277 A C 1.336 178.919 177.584 -0.002 0.000 1.159 277 A CA 0.839 52.843 52.037 -0.054 0.000 0.656 277 A CB -0.990 17.935 19.000 -0.125 0.000 0.800 277 A HN 0.861 nan 8.150 nan 0.000 0.453 278 A N 0.322 123.175 122.820 0.055 0.000 2.363 278 A HA 0.524 4.845 4.320 0.000 0.000 0.270 278 A C -0.825 176.859 177.584 0.167 0.000 1.121 278 A CA -1.169 50.968 52.037 0.167 0.000 0.800 278 A CB 0.335 19.500 19.000 0.275 0.000 1.052 278 A HN 0.221 nan 8.150 nan 0.000 0.493 279 P HA -0.069 nan 4.420 nan 0.000 0.221 279 P C 0.029 177.412 177.300 0.138 0.000 1.150 279 P CA 1.037 64.227 63.100 0.149 0.000 0.800 279 P CB 0.103 31.898 31.700 0.158 0.000 0.787 280 N N 0.193 118.994 118.700 0.169 0.000 2.573 280 N HA 0.257 4.997 4.740 0.000 0.000 0.262 280 N C -1.783 173.806 175.510 0.132 0.000 1.029 280 N CA -0.641 52.489 53.050 0.133 0.000 0.882 280 N CB 0.956 39.520 38.487 0.128 0.000 1.204 280 N HN -0.340 nan 8.380 nan 0.000 0.519 281 V N 4.793 124.768 119.914 0.102 0.000 2.487 281 V HA 0.569 4.689 4.120 0.000 0.000 0.298 281 V C 0.034 176.160 176.094 0.054 0.000 1.028 281 V CA -0.637 61.711 62.300 0.080 0.000 0.860 281 V CB 1.466 33.348 31.823 0.097 0.000 0.991 281 V HN 0.513 nan 8.190 nan 0.000 0.427 282 I N 4.669 125.257 120.570 0.031 0.000 2.509 282 I HA 0.667 4.837 4.170 0.000 0.000 0.293 282 I C -0.919 175.203 176.117 0.009 0.000 1.020 282 I CA -0.906 60.409 61.300 0.025 0.000 1.088 282 I CB 2.264 40.278 38.000 0.024 0.000 1.267 282 I HN 0.387 nan 8.210 nan 0.000 0.430 283 V N 7.073 126.997 119.914 0.018 0.000 2.760 283 V HA 0.572 4.693 4.120 0.000 0.000 0.309 283 V C -1.276 174.824 176.094 0.010 0.000 1.077 283 V CA -0.311 61.993 62.300 0.008 0.000 0.910 283 V CB 2.314 34.156 31.823 0.032 0.000 1.008 283 V HN 0.776 nan 8.190 nan 0.000 0.424 284 N N 3.122 121.824 118.700 0.003 0.000 2.242 284 N HA 0.411 5.151 4.740 0.000 0.000 0.292 284 N C -1.717 173.800 175.510 0.012 0.000 1.125 284 N CA -0.493 52.568 53.050 0.018 0.000 0.783 284 N CB 2.478 40.985 38.487 0.034 0.000 1.558 284 N HN 0.925 nan 8.380 nan 0.000 0.472 285 D N 0.022 120.439 120.400 0.029 0.000 2.354 285 D HA 0.133 4.773 4.640 0.000 0.000 0.247 285 D C 1.219 177.599 176.300 0.133 0.000 1.138 285 D CA -0.321 53.706 54.000 0.045 0.000 0.958 285 D CB 0.808 41.619 40.800 0.018 0.000 1.144 285 D HN 0.186 nan 8.370 nan 0.000 0.458 286 M N -0.216 119.497 119.600 0.190 0.000 2.394 286 M HA -0.004 4.476 4.480 0.000 0.000 0.264 286 M C 1.718 178.210 176.300 0.320 0.000 1.073 286 M CA 0.721 56.170 55.300 0.249 0.000 1.111 286 M CB -1.223 31.551 32.600 0.290 0.000 1.401 286 M HN 0.667 nan 8.290 nan 0.000 0.448 287 W N 2.064 123.450 121.300 0.143 0.000 2.358 287 W HA -0.202 4.458 4.660 0.000 0.000 0.303 287 W C 1.545 178.179 176.519 0.191 0.000 1.208 287 W CA 1.478 58.936 57.345 0.189 0.000 1.274 287 W CB -0.095 29.436 29.460 0.118 0.000 1.138 287 W HN 0.339 nan 8.180 nan 0.000 0.515 288 E N 0.491 120.776 120.200 0.143 0.000 2.085 288 E HA -0.258 4.092 4.350 0.000 0.000 0.194 288 E C 2.077 178.662 176.600 -0.024 0.000 0.994 288 E CA 1.832 58.235 56.400 0.004 0.000 0.801 288 E CB -0.480 29.256 29.700 0.059 0.000 0.743 288 E HN 0.350 nan 8.360 nan 0.000 0.453 289 I N 0.434 121.041 120.570 0.063 0.000 2.252 289 I HA -0.243 3.927 4.170 0.000 0.000 0.245 289 I C 2.251 178.420 176.117 0.087 0.000 1.102 289 I CA 0.664 62.006 61.300 0.071 0.000 1.385 289 I CB -0.170 37.896 38.000 0.110 0.000 1.064 289 I HN 0.082 nan 8.210 nan 0.000 0.414 290 F N 2.231 122.144 119.950 -0.062 0.000 2.120 290 F HA -0.269 4.258 4.527 0.000 0.000 0.300 290 F C 2.230 177.909 175.800 -0.201 0.000 1.095 290 F CA 1.755 59.702 58.000 -0.087 0.000 1.249 290 F CB -0.506 38.417 39.000 -0.129 0.000 0.995 290 F HN 0.134 nan 8.300 nan 0.000 0.480 291 N N -0.193 118.220 118.700 -0.479 0.000 2.395 291 N HA 0.085 4.825 4.740 0.000 0.000 0.175 291 N C 1.711 177.037 175.510 -0.307 0.000 1.029 291 N CA 1.119 53.834 53.050 -0.558 0.000 0.897 291 N CB -0.145 37.992 38.487 -0.582 0.000 0.991 291 N HN 0.405 nan 8.380 nan 0.000 0.441 292 A N 0.004 122.712 122.820 -0.188 0.000 2.108 292 A HA 0.175 4.496 4.320 0.000 0.000 0.206 292 A C 1.816 179.357 177.584 -0.071 0.000 1.212 292 A CA 0.240 52.211 52.037 -0.109 0.000 0.843 292 A CB 0.269 19.228 19.000 -0.069 0.000 0.902 292 A HN 0.083 nan 8.150 nan 0.000 0.477 293 Q N -0.731 119.040 119.800 -0.048 0.000 2.317 293 Q HA 0.253 4.594 4.340 0.000 0.000 0.220 293 Q C -0.645 175.358 176.000 0.005 0.000 0.873 293 Q CA 0.005 55.801 55.803 -0.012 0.000 0.936 293 Q CB 0.732 29.477 28.738 0.012 0.000 1.105 293 Q HN 0.379 nan 8.270 nan 0.000 0.520 294 I N 2.829 123.399 120.570 -0.000 0.000 2.312 294 I HA 0.298 4.468 4.170 0.000 0.000 0.290 294 I C -2.269 173.839 176.117 -0.015 0.000 1.008 294 I CA -3.039 58.298 61.300 0.062 0.000 1.226 294 I CB 0.580 38.702 38.000 0.203 0.000 1.371 294 I HN -0.161 nan 8.210 nan 0.000 0.468 295 P HA 0.047 nan 4.420 nan 0.000 0.269 295 P C 0.876 178.157 177.300 -0.032 0.000 1.209 295 P CA -0.051 63.037 63.100 -0.019 0.000 0.776 295 P CB 1.010 32.710 31.700 -0.000 0.000 0.876 296 E N 2.416 122.586 120.200 -0.050 0.000 2.114 296 E HA -0.252 4.099 4.350 0.000 0.000 0.199 296 E C 1.724 178.306 176.600 -0.029 0.000 1.008 296 E CA 2.432 58.801 56.400 -0.050 0.000 0.810 296 E CB -0.828 28.843 29.700 -0.048 0.000 0.739 296 E HN 0.448 nan 8.360 nan 0.000 0.456 297 S N -0.149 115.538 115.700 -0.022 0.000 2.383 297 S HA -0.204 4.266 4.470 0.000 0.000 0.229 297 S C 1.874 176.462 174.600 -0.019 0.000 1.030 297 S CA 1.289 59.477 58.200 -0.020 0.000 1.002 297 S CB -0.387 62.803 63.200 -0.017 0.000 0.829 297 S HN 0.233 nan 8.310 nan 0.000 0.467 298 E N 1.466 121.667 120.200 0.001 0.000 2.072 298 E HA 0.014 4.365 4.350 0.000 0.000 0.190 298 E C 2.462 179.052 176.600 -0.016 0.000 0.982 298 E CA 0.638 57.043 56.400 0.009 0.000 0.803 298 E CB -0.320 29.445 29.700 0.109 0.000 0.755 298 E HN 0.593 nan 8.360 nan 0.000 0.453 299 R N 0.845 121.361 120.500 0.027 0.000 2.091 299 R HA -0.132 4.208 4.340 0.000 0.000 0.238 299 R C 2.459 178.785 176.300 0.044 0.000 1.136 299 R CA 1.346 57.494 56.100 0.080 0.000 0.959 299 R CB -0.233 30.071 30.300 0.008 0.000 0.856 299 R HN 0.052 nan 8.270 nan 0.000 0.437 300 K N 0.873 121.272 120.400 -0.002 0.000 2.026 300 K HA -0.196 4.124 4.320 0.000 0.000 0.208 300 K C 2.235 178.801 176.600 -0.058 0.000 1.048 300 K CA 1.357 57.632 56.287 -0.019 0.000 0.929 300 K CB -0.063 32.422 32.500 -0.026 0.000 0.713 300 K HN 0.020 nan 8.250 nan 0.000 0.439 301 R N 0.726 121.176 120.500 -0.083 0.000 2.081 301 R HA -0.104 4.236 4.340 0.000 0.000 0.235 301 R C 2.286 178.451 176.300 -0.224 0.000 1.131 301 R CA 1.364 57.382 56.100 -0.136 0.000 0.960 301 R CB -0.217 30.007 30.300 -0.127 0.000 0.856 301 R HN 0.228 nan 8.270 nan 0.000 0.436 302 L N 0.062 121.128 121.223 -0.262 0.000 2.141 302 L HA -0.104 4.236 4.340 0.000 0.000 0.209 302 L C 2.577 179.309 176.870 -0.229 0.000 1.094 302 L CA 1.179 55.763 54.840 -0.427 0.000 0.763 302 L CB -0.457 41.270 42.059 -0.553 0.000 0.908 302 L HN 0.230 nan 8.230 nan 0.000 0.437 303 R N 0.154 120.622 120.500 -0.053 0.000 2.193 303 R HA -0.122 4.218 4.340 0.000 0.000 0.229 303 R C 2.519 178.732 176.300 -0.144 0.000 1.110 303 R CA 1.477 57.568 56.100 -0.016 0.000 0.988 303 R CB -0.281 30.038 30.300 0.031 0.000 0.871 303 R HN 0.456 nan 8.270 nan 0.000 0.458 304 S N 0.223 115.820 115.700 -0.172 0.000 2.481 304 S HA -0.019 4.451 4.470 0.000 0.000 0.231 304 S C 1.857 176.308 174.600 -0.249 0.000 0.996 304 S CA 0.596 58.679 58.200 -0.194 0.000 0.942 304 S CB -0.088 63.020 63.200 -0.153 0.000 0.768 304 S HN 0.226 nan 8.310 nan 0.000 0.520 305 L N -0.270 120.774 121.223 -0.297 0.000 2.145 305 L HA 0.283 4.623 4.340 0.000 0.000 0.201 305 L C 1.223 177.951 176.870 -0.237 0.000 1.075 305 L CA 0.548 55.201 54.840 -0.311 0.000 0.773 305 L CB -0.212 41.529 42.059 -0.530 0.000 0.936 305 L HN 0.347 nan 8.230 nan 0.000 0.451 306 Q N -1.560 118.119 119.800 -0.201 0.000 2.565 306 Q HA 0.388 4.728 4.340 0.000 0.000 0.294 306 Q C -1.623 174.301 176.000 -0.127 0.000 1.005 306 Q CA -0.721 55.029 55.803 -0.087 0.000 0.771 306 Q CB 2.276 31.104 28.738 0.150 0.000 1.486 306 Q HN -0.101 nan 8.270 nan 0.000 0.422 307 F N 1.512 121.536 119.950 0.125 0.000 2.390 307 F HA 0.259 4.786 4.527 0.000 0.000 0.361 307 F C -0.031 175.851 175.800 0.137 0.000 1.124 307 F CA -0.600 57.467 58.000 0.112 0.000 1.149 307 F CB 0.658 39.704 39.000 0.076 0.000 1.160 307 F HN 0.228 nan 8.300 nan 0.000 0.501 308 L N 5.201 126.597 121.223 0.288 0.000 2.358 308 L HA 0.281 4.621 4.340 0.000 0.000 0.274 308 L C 0.683 177.640 176.870 0.146 0.000 1.136 308 L CA 0.197 55.142 54.840 0.174 0.000 0.970 308 L CB -0.306 41.757 42.059 0.007 0.000 1.314 308 L HN 0.471 nan 8.230 nan 0.000 0.427 309 D N 1.764 122.250 120.400 0.143 0.000 2.269 309 D HA -0.039 4.601 4.640 0.000 0.000 0.208 309 D C 0.034 176.363 176.300 0.048 0.000 0.963 309 D CA 1.086 55.140 54.000 0.091 0.000 0.864 309 D CB 0.437 41.270 40.800 0.055 0.000 0.936 309 D HN 0.504 nan 8.370 nan 0.000 0.505 310 E N 0.758 120.977 120.200 0.032 0.000 3.037 310 E HA 0.079 4.429 4.350 0.000 0.000 0.220 310 E C 0.881 177.477 176.600 -0.007 0.000 1.142 310 E CA -0.317 56.086 56.400 0.005 0.000 0.888 310 E CB 1.310 31.001 29.700 -0.015 0.000 1.329 310 E HN 0.047 nan 8.360 nan 0.000 0.409 311 L N 1.625 122.855 121.223 0.013 0.000 2.083 311 L HA -0.146 4.194 4.340 0.000 0.000 0.209 311 L C 2.135 178.974 176.870 -0.052 0.000 1.083 311 L CA 1.969 56.826 54.840 0.028 0.000 0.752 311 L CB 0.003 42.141 42.059 0.132 0.000 0.899 311 L HN 0.273 nan 8.230 nan 0.000 0.433 312 E N 0.106 120.265 120.200 -0.068 0.000 2.118 312 E HA -0.260 4.090 4.350 0.000 0.000 0.195 312 E C 1.995 178.503 176.600 -0.153 0.000 0.992 312 E CA 1.822 58.135 56.400 -0.146 0.000 0.804 312 E CB -0.173 29.473 29.700 -0.089 0.000 0.741 312 E HN 0.643 nan 8.360 nan 0.000 0.458 313 E N -0.353 119.799 120.200 -0.080 0.000 2.085 313 E HA -0.194 4.157 4.350 0.000 0.000 0.194 313 E C 2.071 178.656 176.600 -0.025 0.000 0.994 313 E CA 1.131 57.507 56.400 -0.039 0.000 0.801 313 E CB -0.225 29.463 29.700 -0.018 0.000 0.743 313 E HN 0.254 nan 8.360 nan 0.000 0.453 314 L N 1.729 122.924 121.223 -0.046 0.000 2.046 314 L HA -0.192 4.148 4.340 0.000 0.000 0.208 314 L C 2.242 179.061 176.870 -0.085 0.000 1.077 314 L CA 1.875 56.706 54.840 -0.016 0.000 0.747 314 L CB -0.301 41.725 42.059 -0.055 0.000 0.896 314 L HN -0.085 nan 8.230 nan 0.000 0.432 315 K N -0.916 119.225 120.400 -0.431 0.000 2.032 315 K HA -0.169 4.151 4.320 0.000 0.000 0.209 315 K C 1.898 178.248 176.600 -0.417 0.000 1.048 315 K CA 2.122 57.847 56.287 -0.935 0.000 0.927 315 K CB -0.241 31.292 32.500 -1.613 0.000 0.712 315 K HN 0.284 nan 8.250 nan 0.000 0.441 316 V N 1.361 121.134 119.914 -0.236 0.000 2.252 316 V HA -0.306 3.814 4.120 0.000 0.000 0.249 316 V C 2.487 178.648 176.094 0.113 0.000 1.056 316 V CA 2.160 64.433 62.300 -0.046 0.000 1.022 316 V CB -0.474 31.356 31.823 0.012 0.000 0.641 316 V HN 0.467 nan 8.190 nan 0.000 0.445 317 M N -0.230 119.460 119.600 0.151 0.000 2.080 317 M HA -0.172 4.309 4.480 0.000 0.000 0.260 317 M C 2.086 178.571 176.300 0.308 0.000 1.068 317 M CA 1.845 57.325 55.300 0.299 0.000 1.109 317 M CB -0.589 32.199 32.600 0.314 0.000 1.342 317 M HN 0.219 nan 8.290 nan 0.000 0.405 318 Q N -0.832 119.107 119.800 0.231 0.000 2.378 318 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 318 Q C 1.918 178.045 176.000 0.211 0.000 0.954 318 Q CA 1.683 57.663 55.803 0.296 0.000 0.901 318 Q CB -0.886 28.063 28.738 0.352 0.000 0.981 318 Q HN 0.772 nan 8.270 nan 0.000 0.483 319 T N -3.388 111.192 114.554 0.043 0.000 3.160 319 T HA -0.051 4.299 4.350 0.000 0.000 0.257 319 T C 0.781 175.216 174.700 -0.441 0.000 1.147 319 T CA 0.687 62.704 62.100 -0.138 0.000 1.064 319 T CB -0.196 68.530 68.868 -0.237 0.000 0.949 319 T HN 0.260 nan 8.240 nan 0.000 0.526 320 H N -0.422 118.432 119.070 -0.359 0.000 2.505 320 H HA 0.409 4.966 4.556 0.001 0.000 0.286 320 H C -0.948 173.924 175.328 -0.761 0.000 1.072 320 H CA -0.411 55.196 56.048 -0.735 0.000 1.141 320 H CB 0.044 28.742 29.762 -1.774 0.000 1.550 320 H HN 0.409 nan 8.280 nan 0.000 0.547 321 Y N 0.605 120.793 120.300 -0.187 0.000 2.425 321 Y HA 0.377 4.927 4.550 0.000 0.000 0.344 321 Y C -0.380 175.342 175.900 -0.296 0.000 0.969 321 Y CA -1.660 56.270 58.100 -0.283 0.000 1.052 321 Y CB 1.520 39.857 38.460 -0.205 0.000 1.215 321 Y HN -0.026 nan 8.280 nan 0.000 0.451 322 I N 1.114 121.483 120.570 -0.336 0.000 2.785 322 I HA 0.736 4.906 4.170 0.000 0.000 0.302 322 I C -1.953 174.025 176.117 -0.231 0.000 1.069 322 I CA -1.313 59.825 61.300 -0.270 0.000 1.045 322 I CB 2.012 39.786 38.000 -0.376 0.000 1.236 322 I HN 0.411 nan 8.210 nan 0.000 0.429 323 L N 5.481 126.670 121.223 -0.057 0.000 2.343 323 L HA 0.691 5.031 4.340 0.000 0.000 0.278 323 L C -1.047 175.801 176.870 -0.036 0.000 0.996 323 L CA -0.489 54.370 54.840 0.033 0.000 0.831 323 L CB 1.473 43.605 42.059 0.121 0.000 1.232 323 L HN 0.832 nan 8.230 nan 0.000 0.413 324 M N 5.061 124.617 119.600 -0.074 0.000 2.227 324 M HA 0.452 4.932 4.480 0.000 0.000 0.335 324 M C -1.530 174.679 176.300 -0.152 0.000 1.053 324 M CA -0.295 54.927 55.300 -0.130 0.000 0.973 324 M CB 1.253 33.736 32.600 -0.196 0.000 1.623 324 M HN 0.611 nan 8.290 nan 0.000 0.434 325 K N 3.686 124.022 120.400 -0.106 0.000 2.450 325 K HA 0.717 5.037 4.320 0.000 0.000 0.257 325 K C -1.089 175.482 176.600 -0.048 0.000 0.953 325 K CA -0.456 55.792 56.287 -0.065 0.000 0.844 325 K CB 1.821 34.313 32.500 -0.014 0.000 1.103 325 K HN 0.727 nan 8.250 nan 0.000 0.429 326 A N 3.576 126.382 122.820 -0.023 0.000 2.304 326 A HA 0.379 4.699 4.320 0.000 0.000 0.314 326 A C -0.817 176.968 177.584 0.335 0.000 1.187 326 A CA -0.625 51.485 52.037 0.121 0.000 0.810 326 A CB 0.866 19.894 19.000 0.047 0.000 1.183 326 A HN 0.675 nan 8.150 nan 0.000 0.487 327 Q N 0.916 120.903 119.800 0.312 0.000 2.365 327 Q HA 0.617 4.957 4.340 0.000 0.000 0.269 327 Q C -1.185 175.092 176.000 0.461 0.000 1.061 327 Q CA -0.468 55.505 55.803 0.283 0.000 0.816 327 Q CB 2.545 31.369 28.738 0.143 0.000 1.325 327 Q HN 0.868 nan 8.270 nan 0.000 0.446 328 W N 0.000 121.423 121.300 0.204 0.000 2.388 328 W HA 0.000 4.660 4.660 0.000 0.000 0.303 328 W CA 0.000 57.486 57.345 0.236 0.000 1.226 328 W CB 0.000 29.576 29.460 0.193 0.000 1.126 328 W HN 0.000 nan 8.180 nan 0.000 0.535