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 1dbz_1_C DATA FIRST_RESID 18 DATA SEQUENCE IITLTSWLLQ QEQKGIIDAE LTIVLSSISM ACKQIASLVQ RANISNLTXX DATA SEQUENCE XXXXXXXGED QKKLDVISNE VFSNCLRSSG RTGIIASEEE DVPVAVEESY DATA SEQUENCE SGNYIVVFDP LDGSSNLDAA VSTGSIFGIY SPNDESLXXX XXXXXDNTLG DATA SEQUENCE TEEQRCIVNV CQPGSNLLAA GYCMYSSSVI FVLTIGKGVF VFTLDPLYGE DATA SEQUENCE FVLTQENLQI PKSGKIYSFN EGNYKLWDEN LKKYIDDLKE PGPSGKPYSA DATA SEQUENCE RYIGSLVGDF HRTLLYGGIY GYPRDKKSKN GKLRLLYECA PMSFIVEQAG DATA SEQUENCE GKGSDGHQRV LDIQPTEIHQ RVPLYIGSTE EVEKVEKYLA 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.173 176.117 0.093 0.000 1.063 18 I CA 0.000 61.343 61.300 0.072 0.000 1.566 18 I CB 0.000 38.040 38.000 0.066 0.000 1.214 19 I N 4.715 125.357 120.570 0.120 0.000 2.471 19 I HA 0.431 4.605 4.170 0.006 0.000 0.286 19 I C 1.299 177.547 176.117 0.218 0.000 1.079 19 I CA 0.348 61.750 61.300 0.171 0.000 1.398 19 I CB 1.132 39.265 38.000 0.221 0.000 1.403 19 I HN 0.827 nan 8.210 nan 0.000 0.530 20 T N 3.125 117.805 114.554 0.210 0.000 2.912 20 T HA 0.313 4.666 4.350 0.006 0.000 0.280 20 T C 1.078 175.931 174.700 0.254 0.000 0.989 20 T CA -0.773 61.460 62.100 0.220 0.000 0.995 20 T CB 1.723 70.669 68.868 0.130 0.000 1.077 20 T HN 0.396 nan 8.240 nan 0.000 0.531 21 L N 1.419 122.713 121.223 0.118 0.000 2.013 21 L HA -0.047 4.296 4.340 0.006 0.000 0.212 21 L C 2.608 179.451 176.870 -0.045 0.000 1.073 21 L CA 2.345 57.022 54.840 -0.272 0.000 0.753 21 L CB -1.566 40.133 42.059 -0.600 0.000 0.890 21 L HN 0.978 nan 8.230 nan 0.000 0.432 22 T N -1.029 113.518 114.554 -0.011 0.000 2.684 22 T HA -0.167 4.186 4.350 0.006 0.000 0.267 22 T C 1.961 176.691 174.700 0.050 0.000 1.036 22 T CA 1.651 63.753 62.100 0.003 0.000 1.148 22 T CB -0.438 68.426 68.868 -0.007 0.000 0.863 22 T HN 0.423 nan 8.240 nan 0.000 0.436 23 S N 0.181 115.937 115.700 0.094 0.000 2.348 23 S HA -0.127 4.346 4.470 0.006 0.000 0.221 23 S C 1.566 176.237 174.600 0.118 0.000 1.033 23 S CA 1.273 59.529 58.200 0.093 0.000 1.010 23 S CB -0.614 62.655 63.200 0.115 0.000 0.891 23 S HN 0.685 nan 8.310 nan 0.000 0.442 24 W N 2.323 123.639 121.300 0.026 0.000 2.321 24 W HA -0.134 4.530 4.660 0.005 0.000 0.306 24 W C 1.803 178.300 176.519 -0.036 0.000 1.217 24 W CA 1.274 58.637 57.345 0.031 0.000 1.257 24 W CB -0.468 29.105 29.460 0.187 0.000 1.145 24 W HN 0.194 nan 8.180 nan 0.000 0.509 25 L N -0.140 121.174 121.223 0.151 0.000 2.017 25 L HA -0.264 4.080 4.340 0.006 0.000 0.208 25 L C 2.519 179.296 176.870 -0.156 0.000 1.073 25 L CA 1.446 56.267 54.840 -0.032 0.000 0.745 25 L CB -1.026 41.051 42.059 0.031 0.000 0.894 25 L HN 0.056 nan 8.230 nan 0.000 0.432 26 L N -0.852 120.315 121.223 -0.093 0.000 2.131 26 L HA -0.240 4.103 4.340 0.006 0.000 0.210 26 L C 2.680 179.469 176.870 -0.135 0.000 1.092 26 L CA 1.166 55.950 54.840 -0.093 0.000 0.759 26 L CB -0.440 41.588 42.059 -0.052 0.000 0.903 26 L HN 0.363 nan 8.230 nan 0.000 0.435 27 Q N -0.748 118.941 119.800 -0.185 0.000 2.079 27 Q HA -0.206 4.137 4.340 0.006 0.000 0.200 27 Q C 2.306 178.140 176.000 -0.277 0.000 0.974 27 Q CA 1.063 56.739 55.803 -0.213 0.000 0.840 27 Q CB -0.071 28.525 28.738 -0.237 0.000 0.898 27 Q HN 0.485 nan 8.270 nan 0.000 0.430 28 Q N 0.693 120.235 119.800 -0.430 0.000 2.084 28 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 28 Q C 1.953 177.815 176.000 -0.230 0.000 0.978 28 Q CA 1.036 56.588 55.803 -0.418 0.000 0.844 28 Q CB -0.364 28.003 28.738 -0.619 0.000 0.898 28 Q HN 0.371 nan 8.270 nan 0.000 0.426 29 E N 1.231 121.318 120.200 -0.187 0.000 2.118 29 E HA -0.243 4.111 4.350 0.006 0.000 0.195 29 E C 1.934 178.481 176.600 -0.088 0.000 0.992 29 E CA 1.484 57.819 56.400 -0.109 0.000 0.804 29 E CB 0.112 29.760 29.700 -0.087 0.000 0.741 29 E HN 0.479 nan 8.360 nan 0.000 0.458 30 Q N 0.551 120.290 119.800 -0.102 0.000 2.050 30 Q HA -0.121 4.223 4.340 0.006 0.000 0.202 30 Q C 1.858 177.816 176.000 -0.070 0.000 0.980 30 Q CA 1.632 57.389 55.803 -0.077 0.000 0.840 30 Q CB 0.026 28.717 28.738 -0.078 0.000 0.898 30 Q HN 0.071 nan 8.270 nan 0.000 0.424 31 K N -0.848 119.497 120.400 -0.091 0.000 2.574 31 K HA 0.001 4.324 4.320 0.006 0.000 0.193 31 K C 0.759 177.328 176.600 -0.051 0.000 1.035 31 K CA 0.492 56.737 56.287 -0.071 0.000 0.982 31 K CB -0.000 32.448 32.500 -0.087 0.000 0.795 31 K HN 0.536 nan 8.250 nan 0.000 0.491 32 G N 1.302 110.072 108.800 -0.051 0.000 2.148 32 G HA2 -0.283 3.681 3.960 0.006 0.000 0.254 32 G HA3 -0.283 3.681 3.960 0.006 0.000 0.254 32 G C 0.763 175.650 174.900 -0.022 0.000 0.981 32 G CA 0.311 45.394 45.100 -0.028 0.000 0.670 32 G HN 0.329 nan 8.290 nan 0.000 0.528 33 I N 0.391 120.934 120.570 -0.045 0.000 2.394 33 I HA 0.101 4.274 4.170 0.006 0.000 0.251 33 I C 1.576 177.685 176.117 -0.013 0.000 1.136 33 I CA 1.672 62.953 61.300 -0.031 0.000 1.425 33 I CB -0.225 37.734 38.000 -0.068 0.000 1.079 33 I HN 0.553 nan 8.210 nan 0.000 0.425 34 I N -2.212 118.339 120.570 -0.032 0.000 2.994 34 I HA 0.434 4.608 4.170 0.006 0.000 0.306 34 I C -1.532 174.581 176.117 -0.006 0.000 1.195 34 I CA -1.172 60.121 61.300 -0.013 0.000 1.001 34 I CB 2.038 40.015 38.000 -0.039 0.000 1.244 34 I HN -0.181 nan 8.210 nan 0.000 0.437 35 D N 3.276 123.692 120.400 0.028 0.000 2.387 35 D HA 0.446 5.090 4.640 0.006 0.000 0.255 35 D C 1.010 177.322 176.300 0.020 0.000 1.081 35 D CA -0.392 53.631 54.000 0.038 0.000 0.994 35 D CB 1.676 42.530 40.800 0.089 0.000 1.127 35 D HN 0.737 nan 8.370 nan 0.000 0.513 36 A N 0.236 123.068 122.820 0.019 0.000 1.948 36 A HA -0.273 4.051 4.320 0.006 0.000 0.220 36 A C 1.968 179.563 177.584 0.019 0.000 1.177 36 A CA 2.087 54.128 52.037 0.008 0.000 0.636 36 A CB -0.996 18.009 19.000 0.009 0.000 0.815 36 A HN 0.808 nan 8.150 nan 0.000 0.449 37 E N -0.750 119.488 120.200 0.063 0.000 2.058 37 E HA -0.221 4.133 4.350 0.006 0.000 0.194 37 E C 1.885 178.502 176.600 0.028 0.000 0.997 37 E CA 1.495 57.953 56.400 0.096 0.000 0.801 37 E CB -0.205 29.628 29.700 0.221 0.000 0.746 37 E HN 0.462 nan 8.360 nan 0.000 0.450 38 L N 0.756 121.954 121.223 -0.042 0.000 2.141 38 L HA -0.095 4.249 4.340 0.006 0.000 0.209 38 L C 2.192 178.990 176.870 -0.120 0.000 1.094 38 L CA 1.888 56.592 54.840 -0.227 0.000 0.763 38 L CB -0.620 41.243 42.059 -0.326 0.000 0.908 38 L HN 0.114 nan 8.230 nan 0.000 0.437 39 T N -0.218 114.296 114.554 -0.067 0.000 2.788 39 T HA -0.146 4.207 4.350 0.006 0.000 0.268 39 T C 1.976 176.642 174.700 -0.058 0.000 1.044 39 T CA 1.975 64.041 62.100 -0.055 0.000 1.139 39 T CB -0.293 68.546 68.868 -0.048 0.000 0.867 39 T HN 0.325 nan 8.240 nan 0.000 0.454 40 I N 0.654 121.195 120.570 -0.049 0.000 2.286 40 I HA -0.119 4.055 4.170 0.006 0.000 0.245 40 I C 2.462 178.533 176.117 -0.075 0.000 1.104 40 I CA 0.721 61.991 61.300 -0.051 0.000 1.397 40 I CB -0.428 37.557 38.000 -0.026 0.000 1.072 40 I HN 0.090 nan 8.210 nan 0.000 0.417 41 V N 1.222 121.086 119.914 -0.084 0.000 2.237 41 V HA -0.288 3.836 4.120 0.006 0.000 0.245 41 V C 2.423 178.443 176.094 -0.124 0.000 1.046 41 V CA 1.822 64.057 62.300 -0.109 0.000 1.007 41 V CB -0.527 31.223 31.823 -0.121 0.000 0.638 41 V HN 0.356 nan 8.190 nan 0.000 0.445 42 L N -0.147 121.015 121.223 -0.103 0.000 2.079 42 L HA -0.191 4.153 4.340 0.006 0.000 0.210 42 L C 2.684 179.479 176.870 -0.125 0.000 1.081 42 L CA 1.818 56.607 54.840 -0.085 0.000 0.752 42 L CB -0.572 41.489 42.059 0.004 0.000 0.896 42 L HN 0.374 nan 8.230 nan 0.000 0.433 43 S N -1.028 114.602 115.700 -0.117 0.000 2.383 43 S HA -0.144 4.329 4.470 0.006 0.000 0.227 43 S C 2.192 176.714 174.600 -0.129 0.000 1.026 43 S CA 1.538 59.660 58.200 -0.130 0.000 0.981 43 S CB 0.011 63.155 63.200 -0.093 0.000 0.818 43 S HN 0.387 nan 8.310 nan 0.000 0.472 44 S N 1.285 116.908 115.700 -0.128 0.000 2.383 44 S HA 0.065 4.539 4.470 0.006 0.000 0.227 44 S C 1.706 176.217 174.600 -0.150 0.000 1.026 44 S CA 1.169 59.284 58.200 -0.142 0.000 0.981 44 S CB -0.373 62.723 63.200 -0.174 0.000 0.818 44 S HN 0.517 nan 8.310 nan 0.000 0.472 45 I N 2.034 122.507 120.570 -0.162 0.000 2.208 45 I HA -0.207 3.967 4.170 0.006 0.000 0.245 45 I C 2.681 178.787 176.117 -0.019 0.000 1.097 45 I CA 1.439 62.659 61.300 -0.132 0.000 1.363 45 I CB -0.506 37.319 38.000 -0.292 0.000 1.051 45 I HN 0.378 nan 8.210 nan 0.000 0.413 46 S N 0.742 116.386 115.700 -0.095 0.000 2.402 46 S HA -0.208 4.266 4.470 0.006 0.000 0.229 46 S C 2.397 177.035 174.600 0.063 0.000 1.021 46 S CA 1.491 59.631 58.200 -0.101 0.000 0.974 46 S CB -0.660 62.263 63.200 -0.461 0.000 0.800 46 S HN 0.394 nan 8.310 nan 0.000 0.484 47 M N 1.769 121.367 119.600 -0.004 0.000 2.132 47 M HA 0.460 4.944 4.480 0.006 0.000 0.263 47 M C 2.776 179.104 176.300 0.047 0.000 1.065 47 M CA 1.988 57.294 55.300 0.010 0.000 1.122 47 M CB -2.378 30.201 32.600 -0.036 0.000 1.365 47 M HN 0.750 nan 8.290 nan 0.000 0.411 48 A N -0.483 122.361 122.820 0.040 0.000 1.883 48 A HA -0.193 4.131 4.320 0.006 0.000 0.217 48 A C 2.458 180.158 177.584 0.193 0.000 1.186 48 A CA 1.981 54.067 52.037 0.081 0.000 0.624 48 A CB -1.537 17.494 19.000 0.052 0.000 0.822 48 A HN 0.843 nan 8.150 nan 0.000 0.444 49 C N -0.696 118.781 119.300 0.296 0.000 2.419 49 C HA -0.057 4.407 4.460 0.006 0.000 0.281 49 C C 2.647 177.879 174.990 0.403 0.000 1.336 49 C CA 1.190 60.491 59.018 0.472 0.000 1.770 49 C CB -1.131 26.970 27.740 0.602 0.000 1.929 49 C HN 0.592 nan 8.230 nan 0.000 0.509 50 K N 0.324 120.884 120.400 0.267 0.000 2.097 50 K HA -0.138 4.185 4.320 0.006 0.000 0.205 50 K C 2.207 178.854 176.600 0.078 0.000 1.050 50 K CA 1.207 57.578 56.287 0.141 0.000 0.938 50 K CB -0.149 32.371 32.500 0.034 0.000 0.718 50 K HN 0.635 nan 8.250 nan 0.000 0.442 51 Q N 0.314 120.157 119.800 0.070 0.000 2.137 51 Q HA -0.010 4.334 4.340 0.006 0.000 0.198 51 Q C 2.117 178.118 176.000 0.001 0.000 0.960 51 Q CA 0.880 56.700 55.803 0.028 0.000 0.847 51 Q CB 0.041 28.795 28.738 0.028 0.000 0.915 51 Q HN 0.313 nan 8.270 nan 0.000 0.448 52 I N 1.014 121.592 120.570 0.014 0.000 2.315 52 I HA -0.231 3.942 4.170 0.006 0.000 0.248 52 I C 2.428 178.344 176.117 -0.334 0.000 1.117 52 I CA 0.838 62.074 61.300 -0.106 0.000 1.404 52 I CB -0.432 37.554 38.000 -0.024 0.000 1.071 52 I HN 0.127 nan 8.210 nan 0.000 0.419 53 A N -0.227 122.434 122.820 -0.265 0.000 1.978 53 A HA -0.229 4.095 4.320 0.006 0.000 0.220 53 A C 2.494 180.008 177.584 -0.117 0.000 1.170 53 A CA 2.260 54.155 52.037 -0.236 0.000 0.636 53 A CB -0.620 18.484 19.000 0.173 0.000 0.810 53 A HN 0.377 nan 8.150 nan 0.000 0.448 54 S N -0.924 114.734 115.700 -0.070 0.000 2.414 54 S HA 0.057 4.530 4.470 0.006 0.000 0.227 54 S C 1.826 176.393 174.600 -0.055 0.000 1.022 54 S CA 0.763 58.936 58.200 -0.045 0.000 0.958 54 S CB -0.411 62.773 63.200 -0.027 0.000 0.797 54 S HN 0.512 nan 8.310 nan 0.000 0.493 55 L N 0.778 121.956 121.223 -0.076 0.000 2.056 55 L HA -0.048 4.296 4.340 0.006 0.000 0.207 55 L C 2.365 179.193 176.870 -0.070 0.000 1.078 55 L CA 0.908 55.711 54.840 -0.062 0.000 0.749 55 L CB -0.663 41.360 42.059 -0.060 0.000 0.901 55 L HN 0.200 nan 8.230 nan 0.000 0.433 56 V N -0.251 119.590 119.914 -0.120 0.000 2.343 56 V HA -0.306 3.818 4.120 0.006 0.000 0.247 56 V C 2.432 178.500 176.094 -0.043 0.000 1.051 56 V CA 1.766 64.006 62.300 -0.099 0.000 1.036 56 V CB -0.589 31.128 31.823 -0.177 0.000 0.654 56 V HN 0.520 nan 8.190 nan 0.000 0.451 57 Q N -0.373 119.405 119.800 -0.037 0.000 2.167 57 Q HA -0.085 4.259 4.340 0.006 0.000 0.202 57 Q C 2.102 178.096 176.000 -0.010 0.000 0.970 57 Q CA 1.080 56.877 55.803 -0.010 0.000 0.855 57 Q CB -0.089 28.646 28.738 -0.004 0.000 0.911 57 Q HN 0.585 nan 8.270 nan 0.000 0.438 58 R N -0.372 120.118 120.500 -0.017 0.000 2.362 58 R HA 0.272 4.615 4.340 0.006 0.000 0.227 58 R C 1.871 178.165 176.300 -0.011 0.000 0.905 58 R CA 0.396 56.489 56.100 -0.012 0.000 1.067 58 R CB 0.238 30.530 30.300 -0.013 0.000 1.078 58 R HN 0.110 nan 8.270 nan 0.000 0.516 59 A N 2.197 125.009 122.820 -0.013 0.000 1.940 59 A HA -0.303 4.021 4.320 0.006 0.000 0.221 59 A C 1.642 179.223 177.584 -0.004 0.000 1.190 59 A CA 1.922 53.953 52.037 -0.010 0.000 0.647 59 A CB -0.438 18.556 19.000 -0.011 0.000 0.821 59 A HN 0.272 nan 8.150 nan 0.000 0.457 60 N N 0.006 118.704 118.700 -0.002 0.000 2.084 60 N HA -0.112 4.632 4.740 0.006 0.000 0.190 60 N C 1.678 177.188 175.510 -0.001 0.000 1.030 60 N CA 1.786 54.836 53.050 0.000 0.000 0.849 60 N CB -0.529 37.959 38.487 0.002 0.000 1.012 60 N HN 0.627 nan 8.380 nan 0.000 0.423 61 I N 0.700 121.269 120.570 -0.002 0.000 2.252 61 I HA -0.184 3.990 4.170 0.006 0.000 0.245 61 I C 2.065 178.180 176.117 -0.002 0.000 1.102 61 I CA 0.743 62.042 61.300 -0.002 0.000 1.385 61 I CB -0.280 37.718 38.000 -0.003 0.000 1.064 61 I HN -0.000 nan 8.210 nan 0.000 0.414 62 S N 1.060 116.758 115.700 -0.004 0.000 2.383 62 S HA -0.160 4.314 4.470 0.006 0.000 0.229 62 S C 1.685 176.285 174.600 -0.001 0.000 1.030 62 S CA 1.366 59.564 58.200 -0.003 0.000 1.002 62 S CB -0.391 62.806 63.200 -0.005 0.000 0.829 62 S HN 0.465 nan 8.310 nan 0.000 0.467 63 N N 1.275 119.974 118.700 -0.001 0.000 2.459 63 N HA 0.103 4.846 4.740 0.006 0.000 0.181 63 N C 1.341 176.852 175.510 0.001 0.000 1.046 63 N CA 0.289 53.339 53.050 0.001 0.000 0.904 63 N CB -0.290 38.198 38.487 0.002 0.000 0.964 63 N HN 0.350 nan 8.380 nan 0.000 0.444 64 L N 0.636 121.860 121.223 0.001 0.000 2.456 64 L HA -0.034 4.310 4.340 0.006 0.000 0.224 64 L C 0.602 177.472 176.870 0.001 0.000 1.148 64 L CA 0.710 55.551 54.840 0.001 0.000 0.825 64 L CB -0.245 41.814 42.059 0.000 0.000 0.937 64 L HN 0.073 nan 8.230 nan 0.000 0.450 76 E N -1.348 118.858 120.200 0.010 0.000 2.541 76 E HA 0.369 4.722 4.350 0.006 0.000 0.219 76 E C 1.428 178.032 176.600 0.007 0.000 0.922 76 E CA 1.553 57.958 56.400 0.009 0.000 1.095 76 E CB -0.610 29.095 29.700 0.008 0.000 1.112 76 E HN 0.596 nan 8.360 nan 0.000 0.516 77 D N 0.542 120.947 120.400 0.007 0.000 2.158 77 D HA -0.292 4.351 4.640 0.006 0.000 0.197 77 D C 2.033 178.336 176.300 0.005 0.000 0.995 77 D CA 1.843 55.846 54.000 0.006 0.000 0.846 77 D CB -0.465 40.338 40.800 0.006 0.000 0.941 77 D HN 0.417 nan 8.370 nan 0.000 0.456 78 Q N 0.094 119.898 119.800 0.007 0.000 2.167 78 Q HA -0.062 4.282 4.340 0.006 0.000 0.202 78 Q C 2.163 178.165 176.000 0.004 0.000 0.970 78 Q CA 1.563 57.370 55.803 0.006 0.000 0.855 78 Q CB -0.020 28.724 28.738 0.009 0.000 0.911 78 Q HN 0.575 nan 8.270 nan 0.000 0.438 79 K N -0.323 120.080 120.400 0.005 0.000 2.001 79 K HA -0.110 4.214 4.320 0.006 0.000 0.208 79 K C 2.427 179.030 176.600 0.005 0.000 1.048 79 K CA 1.668 57.957 56.287 0.004 0.000 0.932 79 K CB -0.243 32.259 32.500 0.004 0.000 0.715 79 K HN 0.189 nan 8.250 nan 0.000 0.437 80 K N 1.328 121.732 120.400 0.007 0.000 2.103 80 K HA -0.145 4.178 4.320 0.006 0.000 0.207 80 K C 1.951 178.556 176.600 0.010 0.000 1.048 80 K CA 1.618 57.910 56.287 0.008 0.000 0.930 80 K CB -0.974 31.530 32.500 0.007 0.000 0.716 80 K HN 0.061 nan 8.250 nan 0.000 0.444 81 L N 1.559 122.785 121.223 0.006 0.000 2.131 81 L HA -0.106 4.238 4.340 0.006 0.000 0.210 81 L C 1.603 178.480 176.870 0.012 0.000 1.092 81 L CA 1.907 56.749 54.840 0.004 0.000 0.759 81 L CB -0.301 41.755 42.059 -0.005 0.000 0.903 81 L HN 0.446 nan 8.230 nan 0.000 0.435 82 D N -0.952 119.455 120.400 0.011 0.000 2.097 82 D HA -0.162 4.482 4.640 0.006 0.000 0.195 82 D C 2.316 178.636 176.300 0.033 0.000 0.989 82 D CA 1.686 55.694 54.000 0.014 0.000 0.827 82 D CB -0.293 40.506 40.800 -0.002 0.000 0.966 82 D HN 0.246 nan 8.370 nan 0.000 0.456 83 V N 1.459 121.390 119.914 0.028 0.000 2.261 83 V HA -0.225 3.898 4.120 0.006 0.000 0.246 83 V C 2.601 178.727 176.094 0.053 0.000 1.047 83 V CA 1.201 63.524 62.300 0.038 0.000 1.015 83 V CB -0.482 31.357 31.823 0.026 0.000 0.642 83 V HN 0.173 nan 8.190 nan 0.000 0.446 84 I N 0.310 120.905 120.570 0.042 0.000 2.194 84 I HA -0.259 3.915 4.170 0.006 0.000 0.246 84 I C 2.560 178.719 176.117 0.069 0.000 1.093 84 I CA 1.776 63.102 61.300 0.043 0.000 1.355 84 I CB -0.514 37.501 38.000 0.025 0.000 1.046 84 I HN 0.256 nan 8.210 nan 0.000 0.413 85 S N 0.675 116.424 115.700 0.082 0.000 2.399 85 S HA -0.135 4.338 4.470 0.006 0.000 0.231 85 S C 1.743 176.480 174.600 0.229 0.000 1.022 85 S CA 1.164 59.448 58.200 0.139 0.000 0.983 85 S CB -0.326 62.953 63.200 0.131 0.000 0.803 85 S HN 0.444 nan 8.310 nan 0.000 0.480 86 N N 1.217 120.037 118.700 0.200 0.000 2.270 86 N HA -0.008 4.736 4.740 0.006 0.000 0.181 86 N C 1.605 177.254 175.510 0.230 0.000 1.016 86 N CA 0.718 53.922 53.050 0.257 0.000 0.870 86 N CB -0.171 38.424 38.487 0.181 0.000 0.979 86 N HN 0.549 nan 8.380 nan 0.000 0.431 87 E N 0.119 120.404 120.200 0.140 0.000 2.072 87 E HA -0.067 4.287 4.350 0.006 0.000 0.191 87 E C 1.863 178.508 176.600 0.075 0.000 0.985 87 E CA 0.694 57.148 56.400 0.091 0.000 0.801 87 E CB 0.115 29.850 29.700 0.058 0.000 0.750 87 E HN 0.049 nan 8.360 nan 0.000 0.452 88 V N 1.253 121.221 119.914 0.091 0.000 2.343 88 V HA -0.254 3.869 4.120 0.006 0.000 0.247 88 V C 2.027 178.147 176.094 0.044 0.000 1.051 88 V CA 1.754 64.091 62.300 0.062 0.000 1.036 88 V CB -0.514 31.357 31.823 0.079 0.000 0.654 88 V HN 0.252 nan 8.190 nan 0.000 0.451 89 F N 1.404 121.303 119.950 -0.085 0.000 2.134 89 F HA -0.180 4.350 4.527 0.005 0.000 0.299 89 F C 2.541 178.231 175.800 -0.182 0.000 1.097 89 F CA 1.920 59.775 58.000 -0.243 0.000 1.264 89 F CB -0.431 38.327 39.000 -0.404 0.000 1.001 89 F HN 0.088 nan 8.300 nan 0.000 0.479 90 S N 0.850 116.452 115.700 -0.163 0.000 2.368 90 S HA -0.201 4.273 4.470 0.006 0.000 0.225 90 S C 1.680 176.145 174.600 -0.225 0.000 1.030 90 S CA 1.420 59.482 58.200 -0.230 0.000 0.999 90 S CB -0.522 62.660 63.200 -0.030 0.000 0.844 90 S HN 0.475 nan 8.310 nan 0.000 0.459 91 N N 1.200 119.818 118.700 -0.138 0.000 2.142 91 N HA -0.039 4.704 4.740 0.006 0.000 0.186 91 N C 1.675 177.102 175.510 -0.139 0.000 1.023 91 N CA 1.020 54.008 53.050 -0.103 0.000 0.852 91 N CB -0.883 37.569 38.487 -0.057 0.000 0.998 91 N HN 0.383 nan 8.380 nan 0.000 0.424 92 C N 0.053 119.239 119.300 -0.190 0.000 2.432 92 C HA 0.095 4.558 4.460 0.006 0.000 0.282 92 C C 1.893 176.729 174.990 -0.257 0.000 1.388 92 C CA 0.147 59.047 59.018 -0.196 0.000 1.777 92 C CB -1.041 26.586 27.740 -0.187 0.000 1.882 92 C HN 0.279 nan 8.230 nan 0.000 0.520 93 L N -0.194 120.806 121.223 -0.371 0.000 2.857 93 L HA 0.260 4.604 4.340 0.006 0.000 0.249 93 L C 2.100 178.826 176.870 -0.239 0.000 1.172 93 L CA 0.360 54.981 54.840 -0.365 0.000 0.980 93 L CB -0.624 41.067 42.059 -0.613 0.000 1.299 93 L HN 0.134 nan 8.230 nan 0.000 0.535 94 R N 0.053 120.460 120.500 -0.155 0.000 2.152 94 R HA -0.157 4.187 4.340 0.006 0.000 0.232 94 R C 2.268 178.622 176.300 0.091 0.000 1.117 94 R CA 1.657 57.733 56.100 -0.040 0.000 0.981 94 R CB 0.086 30.373 30.300 -0.023 0.000 0.870 94 R HN 0.497 nan 8.270 nan 0.000 0.451 95 S N -1.541 114.186 115.700 0.046 0.000 2.489 95 S HA 0.030 4.504 4.470 0.006 0.000 0.228 95 S C 1.642 176.358 174.600 0.192 0.000 0.995 95 S CA 0.979 59.247 58.200 0.114 0.000 0.934 95 S CB 0.424 63.641 63.200 0.029 0.000 0.771 95 S HN 0.196 nan 8.310 nan 0.000 0.522 96 S N 0.502 116.231 115.700 0.049 0.000 2.475 96 S HA 0.595 5.069 4.470 0.006 0.000 0.224 96 S C 0.888 175.286 174.600 -0.337 0.000 1.042 96 S CA 0.215 58.405 58.200 -0.017 0.000 0.935 96 S CB 0.536 63.691 63.200 -0.075 0.000 0.801 96 S HN 0.888 nan 8.310 nan 0.000 0.509 97 G N 0.187 108.551 108.800 -0.726 0.000 2.349 97 G HA2 0.517 4.481 3.960 0.006 0.000 0.294 97 G HA3 0.517 4.481 3.960 0.006 0.000 0.294 97 G C -1.281 173.159 174.900 -0.766 0.000 1.380 97 G CA -0.542 43.727 45.100 -1.385 0.000 0.811 97 G HN 0.366 nan 8.290 nan 0.000 0.519 98 R N -1.106 119.061 120.500 -0.555 0.000 2.490 98 R HA 0.868 5.212 4.340 0.006 0.000 0.278 98 R C 0.455 176.689 176.300 -0.110 0.000 1.069 98 R CA 0.317 56.309 56.100 -0.179 0.000 1.080 98 R CB 1.011 31.287 30.300 -0.039 0.000 1.030 98 R HN 1.957 nan 8.270 nan 0.000 0.491 99 T N 0.194 114.722 114.554 -0.044 0.000 2.840 99 T HA 0.637 4.990 4.350 0.006 0.000 0.287 99 T C 0.404 175.138 174.700 0.056 0.000 0.991 99 T CA 0.147 62.261 62.100 0.024 0.000 0.964 99 T CB 1.057 69.952 68.868 0.045 0.000 0.954 99 T HN 1.063 nan 8.240 nan 0.000 0.438 100 G N 2.966 111.805 108.800 0.065 0.000 2.557 100 G HA2 0.771 4.735 3.960 0.006 0.000 0.302 100 G HA3 0.771 4.735 3.960 0.006 0.000 0.302 100 G C -0.889 174.049 174.900 0.064 0.000 1.311 100 G CA -0.972 44.161 45.100 0.055 0.000 1.030 100 G HN 0.863 nan 8.290 nan 0.000 0.509 101 I N -0.261 120.332 120.570 0.039 0.000 2.569 101 I HA 0.284 4.458 4.170 0.006 0.000 0.290 101 I C -0.797 175.314 176.117 -0.011 0.000 1.088 101 I CA -0.499 60.813 61.300 0.020 0.000 1.047 101 I CB 2.701 40.717 38.000 0.026 0.000 1.237 101 I HN 0.212 nan 8.210 nan 0.000 0.421 102 I N 5.773 126.310 120.570 -0.055 0.000 2.313 102 I HA 0.331 4.505 4.170 0.006 0.000 0.286 102 I C 0.848 176.909 176.117 -0.094 0.000 1.091 102 I CA -0.325 60.926 61.300 -0.082 0.000 1.216 102 I CB 0.866 38.772 38.000 -0.157 0.000 1.434 102 I HN 0.629 nan 8.210 nan 0.000 0.487 103 A N 4.093 126.884 122.820 -0.049 0.000 2.555 103 A HA 0.335 4.659 4.320 0.006 0.000 0.233 103 A C 1.055 178.612 177.584 -0.044 0.000 1.060 103 A CA 0.273 52.286 52.037 -0.039 0.000 0.759 103 A CB 0.098 19.088 19.000 -0.017 0.000 0.995 103 A HN 0.852 nan 8.150 nan 0.000 0.506 104 S N 1.283 116.960 115.700 -0.039 0.000 3.024 104 S HA 0.458 4.932 4.470 0.006 0.000 0.316 104 S C 1.274 175.865 174.600 -0.015 0.000 1.197 104 S CA 0.679 58.859 58.200 -0.033 0.000 1.097 104 S CB -0.704 62.479 63.200 -0.030 0.000 1.471 104 S HN 1.236 nan 8.310 nan 0.000 0.543 105 E N 1.840 122.034 120.200 -0.010 0.000 2.021 105 E HA -0.012 4.342 4.350 0.006 0.000 0.200 105 E C 1.580 178.182 176.600 0.003 0.000 1.015 105 E CA 2.308 58.708 56.400 0.000 0.000 0.824 105 E CB -1.317 28.387 29.700 0.007 0.000 0.762 105 E HN 1.004 nan 8.360 nan 0.000 0.454 106 E N -0.832 119.371 120.200 0.005 0.000 3.227 106 E HA 0.516 4.869 4.350 0.006 0.000 0.455 106 E C 1.895 178.499 176.600 0.006 0.000 0.292 106 E CA 0.875 57.280 56.400 0.008 0.000 2.635 106 E CB -0.808 28.899 29.700 0.012 0.000 2.232 106 E HN 0.903 nan 8.360 nan 0.000 0.443 107 E N 1.190 121.394 120.200 0.008 0.000 2.569 107 E HA 0.271 4.625 4.350 0.006 0.000 0.205 107 E C -0.291 176.308 176.600 -0.002 0.000 1.006 107 E CA -0.020 56.384 56.400 0.007 0.000 0.985 107 E CB -0.224 29.487 29.700 0.018 0.000 1.060 107 E HN 0.413 nan 8.360 nan 0.000 0.460 108 D N -0.441 119.953 120.400 -0.010 0.000 2.354 108 D HA 0.355 4.998 4.640 0.006 0.000 0.247 108 D C 0.281 176.560 176.300 -0.035 0.000 1.138 108 D CA -0.405 53.581 54.000 -0.023 0.000 0.958 108 D CB 1.949 42.736 40.800 -0.020 0.000 1.144 108 D HN 0.138 nan 8.370 nan 0.000 0.458 109 V N 2.615 122.497 119.914 -0.053 0.000 2.546 109 V HA 0.222 4.345 4.120 0.006 0.000 0.284 109 V C -1.939 174.099 176.094 -0.094 0.000 1.050 109 V CA -1.339 60.922 62.300 -0.066 0.000 0.981 109 V CB 1.076 32.851 31.823 -0.080 0.000 0.990 109 V HN 0.440 nan 8.190 nan 0.000 0.474 110 P HA 0.143 nan 4.420 nan 0.000 0.271 110 P C -0.643 176.582 177.300 -0.125 0.000 1.226 110 P CA 0.047 63.094 63.100 -0.089 0.000 0.765 110 P CB 0.975 32.650 31.700 -0.042 0.000 0.835 111 V N 3.833 123.627 119.914 -0.201 0.000 2.432 111 V HA 0.394 4.517 4.120 0.006 0.000 0.275 111 V C 0.862 176.889 176.094 -0.112 0.000 1.043 111 V CA -0.535 61.620 62.300 -0.242 0.000 0.925 111 V CB 0.894 32.391 31.823 -0.543 0.000 0.985 111 V HN 0.685 nan 8.190 nan 0.000 0.466 112 A N 5.422 128.228 122.820 -0.023 0.000 2.289 112 A HA 0.705 5.029 4.320 0.006 0.000 0.298 112 A C -0.482 177.192 177.584 0.150 0.000 1.208 112 A CA -0.382 51.715 52.037 0.100 0.000 0.845 112 A CB 0.708 19.821 19.000 0.188 0.000 1.125 112 A HN 0.679 nan 8.150 nan 0.000 0.517 113 V N 3.604 123.617 119.914 0.164 0.000 2.378 113 V HA 0.345 4.468 4.120 0.006 0.000 0.288 113 V C 0.030 176.244 176.094 0.200 0.000 1.016 113 V CA -0.624 61.786 62.300 0.184 0.000 0.840 113 V CB 1.377 33.271 31.823 0.118 0.000 0.994 113 V HN 0.932 nan 8.190 nan 0.000 0.431 114 E N 4.392 124.739 120.200 0.245 0.000 2.156 114 E HA 0.342 4.696 4.350 0.006 0.000 0.279 114 E C -0.926 175.720 176.600 0.076 0.000 0.965 114 E CA -0.412 56.066 56.400 0.131 0.000 0.789 114 E CB 1.803 31.564 29.700 0.102 0.000 1.098 114 E HN 0.822 nan 8.360 nan 0.000 0.397 115 E N 3.186 123.382 120.200 -0.007 0.000 2.155 115 E HA 0.259 4.613 4.350 0.006 0.000 0.264 115 E C -0.917 175.615 176.600 -0.113 0.000 0.886 115 E CA -0.569 55.823 56.400 -0.013 0.000 0.752 115 E CB 1.083 30.781 29.700 -0.003 0.000 1.133 115 E HN 0.359 nan 8.360 nan 0.000 0.414 116 S N 3.185 118.852 115.700 -0.056 0.000 2.558 116 S HA -0.051 4.423 4.470 0.006 0.000 0.288 116 S C 0.526 175.064 174.600 -0.104 0.000 1.318 116 S CA -0.134 58.006 58.200 -0.100 0.000 1.056 116 S CB 0.175 63.407 63.200 0.054 0.000 0.853 116 S HN 0.499 nan 8.310 nan 0.000 0.505 117 Y N 1.738 122.052 120.300 0.022 0.000 2.315 117 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 117 Y C 2.810 178.712 175.900 0.003 0.000 1.154 117 Y CA 1.227 59.333 58.100 0.009 0.000 1.229 117 Y CB -0.832 37.629 38.460 0.003 0.000 0.980 117 Y HN 0.783 nan 8.280 nan 0.000 0.540 118 S N -1.309 114.476 115.700 0.141 0.000 2.414 118 S HA 0.108 4.581 4.470 0.006 0.000 0.227 118 S C 1.998 176.603 174.600 0.008 0.000 1.022 118 S CA 0.670 58.908 58.200 0.062 0.000 0.958 118 S CB -0.599 62.623 63.200 0.036 0.000 0.797 118 S HN 0.624 nan 8.310 nan 0.000 0.493 119 G N 1.496 110.293 108.800 -0.004 0.000 2.147 119 G HA2 -0.240 3.724 3.960 0.006 0.000 0.244 119 G HA3 -0.240 3.724 3.960 0.006 0.000 0.244 119 G C 0.591 175.432 174.900 -0.097 0.000 1.005 119 G CA 0.329 45.413 45.100 -0.027 0.000 0.713 119 G HN 0.500 nan 8.290 nan 0.000 0.515 120 N N -0.873 117.701 118.700 -0.210 0.000 2.405 120 N HA 0.185 4.929 4.740 0.006 0.000 0.175 120 N C 0.268 175.367 175.510 -0.684 0.000 1.051 120 N CA 0.830 53.585 53.050 -0.493 0.000 0.899 120 N CB 0.220 38.262 38.487 -0.742 0.000 1.000 120 N HN 0.627 nan 8.380 nan 0.000 0.451 121 Y N -0.619 119.709 120.300 0.048 0.000 2.581 121 Y HA 0.589 5.142 4.550 0.005 0.000 0.345 121 Y C -0.401 175.544 175.900 0.076 0.000 1.036 121 Y CA -1.004 57.138 58.100 0.069 0.000 1.042 121 Y CB 2.224 40.720 38.460 0.060 0.000 1.289 121 Y HN -0.332 nan 8.280 nan 0.000 0.471 122 I N 1.948 122.710 120.570 0.320 0.000 2.656 122 I HA 0.433 4.607 4.170 0.006 0.000 0.292 122 I C -1.508 174.797 176.117 0.313 0.000 1.144 122 I CA -1.012 60.440 61.300 0.253 0.000 1.038 122 I CB 2.332 40.462 38.000 0.216 0.000 1.244 122 I HN 0.235 nan 8.210 nan 0.000 0.420 123 V N 6.463 126.549 119.914 0.286 0.000 2.378 123 V HA 0.342 4.465 4.120 0.006 0.000 0.288 123 V C -0.154 176.162 176.094 0.369 0.000 1.016 123 V CA -0.694 61.808 62.300 0.335 0.000 0.840 123 V CB 2.011 34.025 31.823 0.320 0.000 0.994 123 V HN 0.387 nan 8.190 nan 0.000 0.431 124 V N 6.038 126.190 119.914 0.397 0.000 2.364 124 V HA 0.407 4.531 4.120 0.006 0.000 0.272 124 V C -0.501 175.783 176.094 0.316 0.000 1.036 124 V CA -0.316 62.191 62.300 0.345 0.000 0.880 124 V CB 1.052 33.125 31.823 0.417 0.000 0.991 124 V HN 0.690 nan 8.190 nan 0.000 0.460 125 F N 4.075 124.002 119.950 -0.038 0.000 2.449 125 F HA 0.522 5.052 4.527 0.006 0.000 0.342 125 F C -0.146 175.527 175.800 -0.212 0.000 1.127 125 F CA -0.784 57.075 58.000 -0.234 0.000 0.975 125 F CB 1.493 39.911 39.000 -0.969 0.000 1.146 125 F HN 0.440 nan 8.300 nan 0.000 0.444 126 D N 8.886 128.873 120.400 -0.689 0.000 2.443 126 D HA 0.254 4.898 4.640 0.006 0.000 0.221 126 D C -1.678 174.064 176.300 -0.930 0.000 1.097 126 D CA -2.254 51.408 54.000 -0.563 0.000 0.865 126 D CB 1.867 42.481 40.800 -0.310 0.000 1.034 126 D HN 0.258 nan 8.370 nan 0.000 0.511 127 P HA -0.141 nan 4.420 nan 0.000 0.213 127 P C 0.354 177.551 177.300 -0.171 0.000 1.170 127 P CA 0.980 63.834 63.100 -0.410 0.000 0.902 127 P CB 0.802 32.480 31.700 -0.037 0.000 0.789 128 L N -0.492 120.661 121.223 -0.116 0.000 2.333 128 L HA 0.263 4.606 4.340 0.006 0.000 0.263 128 L C 1.154 177.982 176.870 -0.071 0.000 1.014 128 L CA -0.716 54.109 54.840 -0.024 0.000 0.820 128 L CB 2.023 44.087 42.059 0.007 0.000 1.352 128 L HN -0.160 nan 8.230 nan 0.000 0.421 129 D N -0.479 119.893 120.400 -0.047 0.000 2.349 129 D HA 0.132 4.776 4.640 0.006 0.000 0.224 129 D C 0.385 176.652 176.300 -0.056 0.000 1.029 129 D CA 0.289 54.241 54.000 -0.079 0.000 0.879 129 D CB 0.546 41.286 40.800 -0.099 0.000 0.906 129 D HN 0.528 nan 8.370 nan 0.000 0.528 130 G N -1.250 107.530 108.800 -0.032 0.000 2.646 130 G HA2 0.385 4.349 3.960 0.006 0.000 0.291 130 G HA3 0.385 4.349 3.960 0.006 0.000 0.291 130 G C -0.058 174.837 174.900 -0.008 0.000 1.445 130 G CA -0.186 44.904 45.100 -0.017 0.000 0.814 130 G HN 0.061 nan 8.290 nan 0.000 0.495 131 S N -1.454 114.245 115.700 -0.002 0.000 2.539 131 S HA 0.350 4.823 4.470 0.006 0.000 0.221 131 S C 0.980 175.587 174.600 0.011 0.000 0.987 131 S CA 0.606 58.808 58.200 0.002 0.000 0.929 131 S CB 0.398 63.598 63.200 0.000 0.000 0.832 131 S HN 0.974 nan 8.310 nan 0.000 0.492 132 S N 1.283 116.993 115.700 0.017 0.000 2.525 132 S HA 0.407 4.881 4.470 0.006 0.000 0.278 132 S C 0.670 175.282 174.600 0.020 0.000 1.234 132 S CA -0.644 57.570 58.200 0.023 0.000 1.058 132 S CB 0.596 63.817 63.200 0.035 0.000 0.983 132 S HN 0.315 nan 8.310 nan 0.000 0.495 133 N N 3.233 121.945 118.700 0.019 0.000 2.270 133 N HA -0.028 4.715 4.740 0.006 0.000 0.181 133 N C 1.497 177.019 175.510 0.019 0.000 1.016 133 N CA 0.704 53.765 53.050 0.017 0.000 0.870 133 N CB -0.584 37.912 38.487 0.016 0.000 0.979 133 N HN 0.619 nan 8.380 nan 0.000 0.431 134 L N 1.156 122.393 121.223 0.023 0.000 2.046 134 L HA -0.104 4.240 4.340 0.006 0.000 0.208 134 L C 0.914 177.797 176.870 0.022 0.000 1.077 134 L CA 1.881 56.736 54.840 0.026 0.000 0.747 134 L CB -0.433 41.647 42.059 0.034 0.000 0.896 134 L HN -0.023 nan 8.230 nan 0.000 0.432 135 D N -0.298 120.114 120.400 0.021 0.000 2.317 135 D HA 0.060 4.704 4.640 0.006 0.000 0.211 135 D C 1.591 177.890 176.300 -0.001 0.000 0.966 135 D CA 1.091 55.096 54.000 0.007 0.000 0.876 135 D CB 0.091 40.900 40.800 0.015 0.000 0.927 135 D HN 0.483 nan 8.370 nan 0.000 0.519 136 A N -0.036 122.791 122.820 0.010 0.000 2.500 136 A HA 0.547 4.871 4.320 0.006 0.000 0.267 136 A C 1.921 179.517 177.584 0.019 0.000 1.290 136 A CA 0.457 52.504 52.037 0.016 0.000 0.928 136 A CB 0.064 19.077 19.000 0.021 0.000 1.066 136 A HN 0.090 nan 8.150 nan 0.000 0.516 137 A N 0.004 122.833 122.820 0.015 0.000 1.940 137 A HA -0.026 4.297 4.320 0.006 0.000 0.219 137 A C 1.916 179.511 177.584 0.019 0.000 1.176 137 A CA 2.448 54.495 52.037 0.016 0.000 0.631 137 A CB -0.475 18.534 19.000 0.014 0.000 0.814 137 A HN 1.277 nan 8.150 nan 0.000 0.446 138 V N -4.540 115.386 119.914 0.019 0.000 3.562 138 V HA 0.413 4.536 4.120 0.006 0.000 0.270 138 V C 0.456 176.572 176.094 0.037 0.000 1.418 138 V CA 0.829 63.145 62.300 0.025 0.000 1.033 138 V CB -0.445 31.389 31.823 0.018 0.000 0.820 138 V HN 0.980 nan 8.190 nan 0.000 0.441 139 S N -1.079 114.641 115.700 0.034 0.000 2.587 139 S HA 0.773 5.247 4.470 0.006 0.000 0.269 139 S C -0.649 173.980 174.600 0.049 0.000 1.154 139 S CA 0.363 58.593 58.200 0.050 0.000 0.824 139 S CB 2.229 65.445 63.200 0.025 0.000 1.118 139 S HN 0.956 nan 8.310 nan 0.000 0.462 140 T N -0.664 113.941 114.554 0.085 0.000 2.658 140 T HA 0.798 5.151 4.350 0.006 0.000 0.305 140 T C -0.638 174.126 174.700 0.108 0.000 1.551 140 T CA 0.152 62.304 62.100 0.087 0.000 0.985 140 T CB 0.734 69.675 68.868 0.122 0.000 1.731 140 T HN 2.279 nan 8.240 nan 0.000 0.486 141 G N 0.484 109.345 108.800 0.102 0.000 2.466 141 G HA2 0.531 4.494 3.960 0.006 0.000 0.291 141 G HA3 0.531 4.494 3.960 0.006 0.000 0.291 141 G C -1.539 173.376 174.900 0.025 0.000 1.460 141 G CA -0.336 44.741 45.100 -0.039 0.000 0.791 141 G HN 0.809 nan 8.290 nan 0.000 0.505 142 S N -0.777 114.926 115.700 0.004 0.000 2.549 142 S HA 0.790 5.264 4.470 0.006 0.000 0.297 142 S C -0.360 174.191 174.600 -0.081 0.000 1.115 142 S CA -0.439 57.722 58.200 -0.063 0.000 1.059 142 S CB 1.322 64.590 63.200 0.113 0.000 1.046 142 S HN 0.531 nan 8.310 nan 0.000 0.506 143 I N 3.104 123.543 120.570 -0.220 0.000 2.499 143 I HA 0.541 4.714 4.170 0.006 0.000 0.288 143 I C -1.111 174.964 176.117 -0.070 0.000 1.048 143 I CA -0.747 60.461 61.300 -0.154 0.000 1.062 143 I CB 1.427 39.305 38.000 -0.203 0.000 1.238 143 I HN 0.668 nan 8.210 nan 0.000 0.426 144 F N 3.256 123.195 119.950 -0.018 0.000 2.603 144 F HA 1.010 5.541 4.527 0.007 0.000 0.317 144 F C -0.205 175.633 175.800 0.064 0.000 1.066 144 F CA -1.048 57.004 58.000 0.088 0.000 0.941 144 F CB 1.741 40.905 39.000 0.273 0.000 1.291 144 F HN 0.412 nan 8.300 nan 0.000 0.472 145 G N 1.316 110.275 108.800 0.265 0.000 2.667 145 G HA2 0.672 4.636 3.960 0.006 0.000 0.298 145 G HA3 0.672 4.636 3.960 0.006 0.000 0.298 145 G C -2.058 172.873 174.900 0.050 0.000 1.377 145 G CA -0.974 44.139 45.100 0.021 0.000 0.964 145 G HN 0.794 nan 8.290 nan 0.000 0.493 146 I N 1.243 121.722 120.570 -0.152 0.000 2.418 146 I HA 0.406 4.580 4.170 0.006 0.000 0.287 146 I C -1.002 174.965 176.117 -0.251 0.000 1.008 146 I CA -0.758 60.513 61.300 -0.050 0.000 1.104 146 I CB 1.653 39.678 38.000 0.042 0.000 1.264 146 I HN 0.408 nan 8.210 nan 0.000 0.438 147 Y N 2.899 123.280 120.300 0.135 0.000 2.587 147 Y HA 0.519 5.072 4.550 0.005 0.000 0.337 147 Y C 0.459 176.464 175.900 0.175 0.000 1.065 147 Y CA -0.952 57.212 58.100 0.106 0.000 1.126 147 Y CB 1.979 40.476 38.460 0.061 0.000 1.279 147 Y HN 0.406 nan 8.280 nan 0.000 0.489 148 S N 2.104 117.977 115.700 0.290 0.000 2.601 148 S HA 0.541 5.015 4.470 0.006 0.000 0.312 148 S C -2.389 172.273 174.600 0.103 0.000 1.107 148 S CA -1.257 57.052 58.200 0.182 0.000 1.129 148 S CB 0.083 63.373 63.200 0.149 0.000 0.982 148 S HN 0.655 nan 8.310 nan 0.000 0.469 149 P HA 0.264 nan 4.420 nan 0.000 0.264 149 P C 0.360 177.665 177.300 0.008 0.000 1.193 149 P CA 0.422 63.540 63.100 0.030 0.000 0.763 149 P CB 0.016 31.724 31.700 0.014 0.000 0.810 150 N N 0.506 119.211 118.700 0.009 0.000 2.203 150 N HA 0.436 5.180 4.740 0.006 0.000 0.207 150 N C 0.621 176.130 175.510 -0.002 0.000 1.130 150 N CA 1.151 54.203 53.050 0.003 0.000 0.861 150 N CB 0.136 38.628 38.487 0.009 0.000 1.005 150 N HN 0.855 nan 8.380 nan 0.000 0.507 151 D N -1.084 119.314 120.400 -0.004 0.000 2.636 151 D HA 0.741 5.385 4.640 0.006 0.000 0.236 151 D C 0.652 176.949 176.300 -0.005 0.000 1.176 151 D CA 0.528 54.525 54.000 -0.005 0.000 1.081 151 D CB -0.418 40.378 40.800 -0.006 0.000 1.213 151 D HN 0.658 nan 8.370 nan 0.000 0.633 152 E N -1.796 118.402 120.200 -0.003 0.000 4.367 152 E HA 0.658 5.012 4.350 0.006 0.000 0.345 152 E C 1.193 177.794 176.600 0.001 0.000 1.312 152 E CA 0.573 56.972 56.400 -0.001 0.000 2.005 152 E CB -0.890 28.810 29.700 0.000 0.000 1.642 152 E HN 1.249 nan 8.360 nan 0.000 0.783 153 S N -2.082 113.621 115.700 0.005 0.000 2.552 153 S HA 0.881 5.355 4.470 0.006 0.000 0.271 153 S C 0.561 175.167 174.600 0.011 0.000 1.168 153 S CA 0.596 58.802 58.200 0.010 0.000 1.026 153 S CB -0.182 63.027 63.200 0.014 0.000 1.120 153 S HN 2.228 nan 8.310 nan 0.000 0.514 164 N N -0.317 118.396 118.700 0.022 0.000 2.218 164 N HA 0.319 5.062 4.740 0.006 0.000 0.224 164 N C 1.013 176.538 175.510 0.026 0.000 1.248 164 N CA 1.069 54.135 53.050 0.027 0.000 0.875 164 N CB 0.768 39.274 38.487 0.032 0.000 1.165 164 N HN 0.355 nan 8.380 nan 0.000 0.485 165 T N 2.919 117.486 114.554 0.020 0.000 2.761 165 T HA 0.353 4.707 4.350 0.006 0.000 0.287 165 T C 0.529 175.238 174.700 0.015 0.000 0.931 165 T CA -0.151 61.959 62.100 0.015 0.000 1.164 165 T CB -0.250 68.625 68.868 0.010 0.000 0.876 165 T HN 0.339 nan 8.240 nan 0.000 0.534 166 L N 2.732 123.964 121.223 0.015 0.000 2.483 166 L HA 0.347 4.691 4.340 0.006 0.000 0.275 166 L C 1.439 178.317 176.870 0.014 0.000 1.220 166 L CA -0.343 54.507 54.840 0.017 0.000 0.833 166 L CB -0.003 42.067 42.059 0.019 0.000 1.102 166 L HN 0.696 nan 8.230 nan 0.000 0.490 167 G N 0.468 109.277 108.800 0.015 0.000 2.583 167 G HA2 0.312 4.275 3.960 0.006 0.000 0.280 167 G HA3 0.312 4.275 3.960 0.006 0.000 0.280 167 G C 0.696 175.605 174.900 0.015 0.000 1.376 167 G CA -0.127 44.981 45.100 0.014 0.000 1.043 167 G HN 0.625 nan 8.290 nan 0.000 0.538 168 T N 0.215 114.777 114.554 0.014 0.000 2.674 168 T HA -0.025 4.329 4.350 0.006 0.000 0.265 168 T C 2.769 177.478 174.700 0.015 0.000 1.039 168 T CA 2.376 64.485 62.100 0.015 0.000 1.150 168 T CB -0.658 68.218 68.868 0.012 0.000 0.864 168 T HN 0.729 nan 8.240 nan 0.000 0.427 169 E N 1.645 121.852 120.200 0.012 0.000 2.171 169 E HA -0.266 4.088 4.350 0.006 0.000 0.197 169 E C 1.849 178.457 176.600 0.012 0.000 0.997 169 E CA 1.802 58.209 56.400 0.011 0.000 0.810 169 E CB -0.848 28.858 29.700 0.010 0.000 0.738 169 E HN 0.770 nan 8.360 nan 0.000 0.467 170 E N -0.085 120.125 120.200 0.016 0.000 2.075 170 E HA 0.007 4.361 4.350 0.006 0.000 0.190 170 E C 2.351 178.965 176.600 0.023 0.000 0.969 170 E CA 0.870 57.281 56.400 0.019 0.000 0.815 170 E CB -0.085 29.628 29.700 0.021 0.000 0.776 170 E HN 0.617 nan 8.360 nan 0.000 0.457 171 Q N 0.388 120.204 119.800 0.027 0.000 2.152 171 Q HA -0.218 4.126 4.340 0.006 0.000 0.206 171 Q C 2.206 178.227 176.000 0.035 0.000 0.985 171 Q CA 1.404 57.232 55.803 0.041 0.000 0.863 171 Q CB -0.118 28.646 28.738 0.043 0.000 0.904 171 Q HN -0.017 nan 8.270 nan 0.000 0.422 172 R N 0.538 121.050 120.500 0.021 0.000 2.070 172 R HA -0.117 4.227 4.340 0.006 0.000 0.233 172 R C 2.223 178.524 176.300 0.001 0.000 1.137 172 R CA 1.798 57.904 56.100 0.010 0.000 0.945 172 R CB -1.036 29.268 30.300 0.006 0.000 0.845 172 R HN 0.310 nan 8.270 nan 0.000 0.430 173 C N 0.058 119.361 119.300 0.003 0.000 2.385 173 C HA -0.146 4.317 4.460 0.006 0.000 0.275 173 C C 2.594 177.576 174.990 -0.012 0.000 1.207 173 C CA 1.106 60.123 59.018 -0.002 0.000 1.760 173 C CB -1.086 26.657 27.740 0.005 0.000 2.051 173 C HN 0.525 nan 8.230 nan 0.000 0.467 174 I N 0.224 120.793 120.570 -0.002 0.000 2.142 174 I HA -0.192 3.982 4.170 0.006 0.000 0.240 174 I C 2.469 178.549 176.117 -0.061 0.000 1.078 174 I CA 1.512 62.804 61.300 -0.014 0.000 1.343 174 I CB -0.706 37.315 38.000 0.035 0.000 1.046 174 I HN 0.159 nan 8.210 nan 0.000 0.405 175 V N 1.460 121.349 119.914 -0.041 0.000 2.324 175 V HA -0.302 3.822 4.120 0.006 0.000 0.250 175 V C 2.185 178.220 176.094 -0.098 0.000 1.060 175 V CA 2.058 64.308 62.300 -0.083 0.000 1.042 175 V CB -0.874 30.919 31.823 -0.050 0.000 0.650 175 V HN 0.468 nan 8.190 nan 0.000 0.450 176 N N -0.100 118.562 118.700 -0.064 0.000 2.142 176 N HA -0.096 4.647 4.740 0.006 0.000 0.186 176 N C 1.765 177.233 175.510 -0.069 0.000 1.023 176 N CA 1.263 54.279 53.050 -0.056 0.000 0.852 176 N CB -0.416 38.051 38.487 -0.033 0.000 0.998 176 N HN 0.360 nan 8.380 nan 0.000 0.424 177 V N 1.197 121.066 119.914 -0.074 0.000 2.379 177 V HA -0.116 4.008 4.120 0.006 0.000 0.245 177 V C 0.758 176.771 176.094 -0.136 0.000 1.044 177 V CA 0.735 62.990 62.300 -0.075 0.000 1.036 177 V CB -0.223 31.571 31.823 -0.048 0.000 0.664 177 V HN 0.281 nan 8.190 nan 0.000 0.453 178 C N 2.275 121.416 119.300 -0.266 0.000 2.289 178 C HA 0.389 4.853 4.460 0.006 0.000 0.340 178 C C 0.467 175.229 174.990 -0.381 0.000 1.152 178 C CA -0.756 57.920 59.018 -0.570 0.000 1.650 178 C CB -1.473 25.658 27.740 -1.014 0.000 2.203 178 C HN 0.521 nan 8.230 nan 0.000 0.511 179 Q N 3.211 122.913 119.800 -0.162 0.000 2.626 179 Q HA 0.160 4.504 4.340 0.006 0.000 0.239 179 Q C -1.826 174.210 176.000 0.059 0.000 1.101 179 Q CA -1.570 54.203 55.803 -0.049 0.000 0.918 179 Q CB 1.101 29.827 28.738 -0.021 0.000 1.151 179 Q HN 0.454 nan 8.270 nan 0.000 0.531 180 P HA -0.289 nan 4.420 nan 0.000 0.222 180 P C 1.323 178.633 177.300 0.016 0.000 1.154 180 P CA 1.881 65.073 63.100 0.155 0.000 0.874 180 P CB 0.185 31.939 31.700 0.090 0.000 0.787 181 G N -1.727 107.084 108.800 0.017 0.000 2.471 181 G HA2 -0.165 3.799 3.960 0.006 0.000 0.219 181 G HA3 -0.165 3.799 3.960 0.006 0.000 0.219 181 G C 1.317 176.216 174.900 -0.001 0.000 1.125 181 G CA 1.280 46.386 45.100 0.009 0.000 0.775 181 G HN 0.461 nan 8.290 nan 0.000 0.548 182 S N 0.929 116.632 115.700 0.006 0.000 3.334 182 S HA -0.021 4.453 4.470 0.006 0.000 0.224 182 S C 1.594 176.199 174.600 0.009 0.000 0.959 182 S CA 0.501 58.707 58.200 0.009 0.000 0.815 182 S CB -0.434 62.779 63.200 0.022 0.000 0.861 182 S HN 0.362 nan 8.310 nan 0.000 0.596 183 N N 1.828 120.566 118.700 0.064 0.000 2.515 183 N HA 0.147 4.891 4.740 0.006 0.000 0.191 183 N C 0.035 175.597 175.510 0.088 0.000 1.182 183 N CA -0.069 53.044 53.050 0.105 0.000 0.879 183 N CB -0.570 38.009 38.487 0.154 0.000 0.984 183 N HN 0.416 nan 8.380 nan 0.000 0.453 184 L N 0.929 122.109 121.223 -0.071 0.000 2.407 184 L HA 0.240 4.583 4.340 0.006 0.000 0.282 184 L C 0.650 177.226 176.870 -0.490 0.000 1.110 184 L CA 0.026 54.578 54.840 -0.480 0.000 0.863 184 L CB 0.062 41.746 42.059 -0.624 0.000 1.207 184 L HN 0.155 nan 8.230 nan 0.000 0.454 185 L N 4.486 125.539 121.223 -0.284 0.000 2.145 185 L HA 0.359 4.703 4.340 0.006 0.000 0.201 185 L C 0.940 177.834 176.870 0.039 0.000 1.075 185 L CA 0.722 55.512 54.840 -0.083 0.000 0.773 185 L CB -0.306 41.769 42.059 0.026 0.000 0.936 185 L HN 0.764 nan 8.230 nan 0.000 0.451 186 A N -0.940 121.894 122.820 0.023 0.000 2.566 186 A HA 0.874 5.198 4.320 0.006 0.000 0.292 186 A C -1.428 176.237 177.584 0.134 0.000 1.112 186 A CA 0.066 52.229 52.037 0.210 0.000 0.707 186 A CB 1.725 20.847 19.000 0.203 0.000 1.302 186 A HN 0.106 nan 8.150 nan 0.000 0.409 187 A N -0.916 121.991 122.820 0.144 0.000 2.601 187 A HA 0.966 5.290 4.320 0.006 0.000 0.291 187 A C -0.234 177.073 177.584 -0.461 0.000 1.075 187 A CA 0.106 52.044 52.037 -0.165 0.000 0.671 187 A CB 0.984 19.983 19.000 -0.003 0.000 1.277 187 A HN 2.680 nan 8.150 nan 0.000 0.417 188 G N -1.159 106.943 108.800 -1.163 0.000 2.428 188 G HA2 0.744 4.708 3.960 0.006 0.000 0.304 188 G HA3 0.744 4.708 3.960 0.006 0.000 0.304 188 G C -1.425 172.870 174.900 -1.009 0.000 1.303 188 G CA 0.363 44.835 45.100 -1.046 0.000 0.825 188 G HN 2.228 nan 8.290 nan 0.000 0.484 189 Y N -3.024 116.882 120.300 -0.657 0.000 2.689 189 Y HA 0.757 5.310 4.550 0.005 0.000 0.333 189 Y C -0.947 174.738 175.900 -0.359 0.000 1.208 189 Y CA -1.691 56.178 58.100 -0.385 0.000 1.055 189 Y CB 1.361 39.641 38.460 -0.301 0.000 1.304 189 Y HN 0.943 nan 8.280 nan 0.000 0.455 190 C N 4.190 123.469 119.300 -0.034 0.000 2.383 190 C HA 0.640 5.103 4.460 0.006 0.000 0.330 190 C C -0.534 174.201 174.990 -0.425 0.000 1.168 190 C CA -0.666 58.239 59.018 -0.189 0.000 1.374 190 C CB 0.041 27.800 27.740 0.031 0.000 2.014 190 C HN 0.964 nan 8.230 nan 0.000 0.439 191 M N 5.949 125.377 119.600 -0.287 0.000 2.146 191 M HA 0.437 4.920 4.480 0.006 0.000 0.357 191 M C -1.550 174.525 176.300 -0.374 0.000 1.261 191 M CA -0.038 55.067 55.300 -0.325 0.000 1.106 191 M CB 0.578 33.057 32.600 -0.202 0.000 1.612 191 M HN 0.748 nan 8.290 nan 0.000 0.470 192 Y N 4.307 124.651 120.300 0.073 0.000 2.593 192 Y HA 0.415 4.969 4.550 0.007 0.000 0.331 192 Y C 0.447 176.375 175.900 0.047 0.000 0.986 192 Y CA -0.463 57.682 58.100 0.075 0.000 1.262 192 Y CB 0.397 38.903 38.460 0.076 0.000 1.098 192 Y HN 0.768 nan 8.280 nan 0.000 0.506 193 S N -0.510 115.273 115.700 0.139 0.000 3.952 193 S HA 0.226 4.700 4.470 0.006 0.000 0.293 193 S C 1.216 175.868 174.600 0.087 0.000 1.090 193 S CA 0.006 58.263 58.200 0.095 0.000 1.264 193 S CB 0.312 63.548 63.200 0.060 0.000 1.393 193 S HN 0.388 nan 8.310 nan 0.000 0.757 194 S N 0.287 116.027 115.700 0.068 0.000 2.500 194 S HA 0.169 4.642 4.470 0.006 0.000 0.239 194 S C 0.655 175.294 174.600 0.065 0.000 0.989 194 S CA 0.872 59.107 58.200 0.059 0.000 0.951 194 S CB -0.656 62.574 63.200 0.051 0.000 0.759 194 S HN 1.021 nan 8.310 nan 0.000 0.523 195 S N -0.855 114.891 115.700 0.077 0.000 2.579 195 S HA 0.608 5.081 4.470 0.006 0.000 0.272 195 S C -1.439 173.225 174.600 0.106 0.000 1.141 195 S CA -0.708 57.543 58.200 0.085 0.000 0.843 195 S CB 1.902 65.151 63.200 0.082 0.000 1.122 195 S HN 0.161 nan 8.310 nan 0.000 0.468 196 V N 4.943 124.945 119.914 0.146 0.000 2.313 196 V HA 0.511 4.635 4.120 0.006 0.000 0.278 196 V C -0.739 175.515 176.094 0.266 0.000 1.017 196 V CA -0.616 61.812 62.300 0.213 0.000 0.823 196 V CB 0.873 32.877 31.823 0.302 0.000 1.010 196 V HN 0.681 nan 8.190 nan 0.000 0.443 197 I N 4.928 125.564 120.570 0.110 0.000 2.412 197 I HA 0.459 4.632 4.170 0.006 0.000 0.296 197 I C -0.539 175.552 176.117 -0.042 0.000 0.987 197 I CA -0.775 60.557 61.300 0.053 0.000 1.180 197 I CB 1.572 39.485 38.000 -0.145 0.000 1.340 197 I HN 0.528 nan 8.210 nan 0.000 0.455 198 F N 6.463 126.251 119.950 -0.270 0.000 2.403 198 F HA 0.568 5.098 4.527 0.005 0.000 0.355 198 F C -0.686 174.928 175.800 -0.310 0.000 1.119 198 F CA -0.517 57.224 58.000 -0.433 0.000 1.007 198 F CB 1.221 39.652 39.000 -0.949 0.000 1.194 198 F HN 0.123 nan 8.300 nan 0.000 0.443 199 V N 7.275 126.695 119.914 -0.824 0.000 2.483 199 V HA 0.607 4.731 4.120 0.006 0.000 0.295 199 V C -0.802 174.922 176.094 -0.616 0.000 1.035 199 V CA -0.677 61.220 62.300 -0.672 0.000 0.896 199 V CB 1.555 32.761 31.823 -1.028 0.000 0.986 199 V HN 0.709 nan 8.190 nan 0.000 0.447 200 L N 3.880 124.992 121.223 -0.185 0.000 2.465 200 L HA 0.878 5.221 4.340 0.006 0.000 0.257 200 L C -0.673 176.270 176.870 0.121 0.000 0.988 200 L CA 0.156 54.989 54.840 -0.012 0.000 0.827 200 L CB 2.663 44.883 42.059 0.269 0.000 1.397 200 L HN 0.708 nan 8.230 nan 0.000 0.410 201 T N 3.732 118.370 114.554 0.140 0.000 3.071 201 T HA 0.487 4.840 4.350 0.006 0.000 0.311 201 T C 0.246 175.091 174.700 0.242 0.000 1.042 201 T CA -0.334 61.869 62.100 0.172 0.000 1.028 201 T CB 0.614 69.453 68.868 -0.049 0.000 1.068 201 T HN 0.641 nan 8.240 nan 0.000 0.451 202 I N 2.015 122.764 120.570 0.297 0.000 3.914 202 I HA 0.620 4.794 4.170 0.006 0.000 0.333 202 I C 1.310 177.578 176.117 0.253 0.000 1.449 202 I CA -0.167 61.294 61.300 0.269 0.000 1.135 202 I CB 0.060 38.200 38.000 0.234 0.000 1.073 202 I HN 0.847 nan 8.210 nan 0.000 0.401 203 G N 1.983 110.926 108.800 0.239 0.000 2.184 203 G HA2 -0.207 3.757 3.960 0.006 0.000 0.206 203 G HA3 -0.207 3.757 3.960 0.006 0.000 0.206 203 G C 0.253 175.236 174.900 0.138 0.000 0.995 203 G CA -0.314 44.926 45.100 0.233 0.000 0.651 203 G HN 0.431 nan 8.290 nan 0.000 0.511 204 K N 0.466 120.963 120.400 0.161 0.000 3.309 204 K HA 0.534 4.858 4.320 0.006 0.000 0.187 204 K C 0.438 177.168 176.600 0.216 0.000 1.085 204 K CA 0.119 56.504 56.287 0.164 0.000 0.867 204 K CB 1.171 33.775 32.500 0.175 0.000 0.846 204 K HN 1.475 nan 8.250 nan 0.000 0.522 205 G N -0.021 108.836 108.800 0.095 0.000 2.497 205 G HA2 -0.128 3.836 3.960 0.006 0.000 0.686 205 G HA3 -0.128 3.836 3.960 0.006 0.000 0.686 205 G C -1.366 173.505 174.900 -0.048 0.000 1.288 205 G CA -1.143 43.944 45.100 -0.022 0.000 0.899 205 G HN 0.001 nan 8.290 nan 0.000 0.608 206 V N 0.666 120.406 119.914 -0.289 0.000 2.417 206 V HA 0.756 4.880 4.120 0.006 0.000 0.291 206 V C -0.446 175.335 176.094 -0.522 0.000 1.024 206 V CA -0.490 61.667 62.300 -0.239 0.000 0.861 206 V CB 1.232 32.932 31.823 -0.205 0.000 0.985 206 V HN 0.622 nan 8.190 nan 0.000 0.436 207 F N 3.216 123.041 119.950 -0.207 0.000 2.495 207 F HA 0.679 5.210 4.527 0.006 0.000 0.327 207 F C -0.015 175.504 175.800 -0.469 0.000 1.103 207 F CA -0.886 56.860 58.000 -0.423 0.000 0.949 207 F CB 2.110 40.708 39.000 -0.671 0.000 1.142 207 F HN 0.157 nan 8.300 nan 0.000 0.457 208 V N 3.852 123.509 119.914 -0.428 0.000 2.417 208 V HA 0.421 4.545 4.120 0.006 0.000 0.291 208 V C -0.849 174.977 176.094 -0.447 0.000 1.024 208 V CA -0.902 61.216 62.300 -0.303 0.000 0.861 208 V CB 1.235 32.948 31.823 -0.183 0.000 0.985 208 V HN 0.489 nan 8.190 nan 0.000 0.436 209 F N 1.811 121.727 119.950 -0.057 0.000 2.449 209 F HA 0.520 5.051 4.527 0.007 0.000 0.342 209 F C 0.755 176.647 175.800 0.152 0.000 1.127 209 F CA -0.511 57.492 58.000 0.006 0.000 0.975 209 F CB 1.910 40.865 39.000 -0.075 0.000 1.146 209 F HN 0.354 nan 8.300 nan 0.000 0.444 210 T N 4.367 119.130 114.554 0.349 0.000 2.882 210 T HA 0.355 4.709 4.350 0.006 0.000 0.287 210 T C -0.511 174.448 174.700 0.431 0.000 0.992 210 T CA -0.464 61.843 62.100 0.344 0.000 1.076 210 T CB 1.256 70.231 68.868 0.178 0.000 0.961 210 T HN 0.393 nan 8.240 nan 0.000 0.490 211 L N 3.374 124.805 121.223 0.345 0.000 2.319 211 L HA 0.323 4.667 4.340 0.006 0.000 0.280 211 L C -0.002 176.830 176.870 -0.064 0.000 1.099 211 L CA -0.199 54.572 54.840 -0.115 0.000 0.828 211 L CB 0.451 42.330 42.059 -0.299 0.000 1.150 211 L HN 0.483 nan 8.230 nan 0.000 0.442 212 D N 6.709 127.052 120.400 -0.094 0.000 2.313 212 D HA 0.241 4.884 4.640 0.006 0.000 0.239 212 D C -1.904 174.306 176.300 -0.150 0.000 1.142 212 D CA -1.964 51.992 54.000 -0.073 0.000 0.847 212 D CB 1.990 42.788 40.800 -0.004 0.000 1.082 212 D HN 0.380 nan 8.370 nan 0.000 0.480 213 P HA -0.098 nan 4.420 nan 0.000 0.215 213 P C 1.665 178.837 177.300 -0.214 0.000 1.153 213 P CA 0.920 63.932 63.100 -0.147 0.000 0.853 213 P CB 0.314 31.950 31.700 -0.107 0.000 0.788 214 L N -2.436 118.572 121.223 -0.358 0.000 1.994 214 L HA -0.165 4.179 4.340 0.006 0.000 0.208 214 L C 2.031 178.546 176.870 -0.591 0.000 1.071 214 L CA 1.794 56.288 54.840 -0.577 0.000 0.745 214 L CB -1.187 40.290 42.059 -0.970 0.000 0.892 214 L HN 0.041 nan 8.230 nan 0.000 0.431 215 Y N -0.315 119.962 120.300 -0.039 0.000 2.457 215 Y HA 0.308 4.861 4.550 0.006 0.000 0.263 215 Y C 1.648 177.507 175.900 -0.068 0.000 1.164 215 Y CA 0.005 58.080 58.100 -0.043 0.000 1.274 215 Y CB 0.043 38.485 38.460 -0.029 0.000 1.097 215 Y HN 0.291 nan 8.280 nan 0.000 0.523 216 G N 1.268 110.035 108.800 -0.055 0.000 2.341 216 G HA2 -0.269 3.694 3.960 0.006 0.000 0.292 216 G HA3 -0.269 3.694 3.960 0.006 0.000 0.292 216 G C -0.239 174.576 174.900 -0.142 0.000 1.021 216 G CA 0.379 45.415 45.100 -0.108 0.000 0.905 216 G HN 0.433 nan 8.290 nan 0.000 0.508 217 E N -1.460 118.658 120.200 -0.137 0.000 2.340 217 E HA 0.502 4.855 4.350 0.006 0.000 0.273 217 E C -0.838 175.669 176.600 -0.157 0.000 0.891 217 E CA -0.970 55.350 56.400 -0.133 0.000 0.757 217 E CB 1.238 30.946 29.700 0.014 0.000 1.231 217 E HN 0.016 nan 8.360 nan 0.000 0.439 218 F N 1.219 121.168 119.950 -0.002 0.000 2.445 218 F HA 0.179 4.709 4.527 0.005 0.000 0.359 218 F C 0.323 176.196 175.800 0.123 0.000 1.101 218 F CA -0.383 57.637 58.000 0.033 0.000 1.177 218 F CB 0.849 39.786 39.000 -0.105 0.000 1.110 218 F HN 0.023 nan 8.300 nan 0.000 0.522 219 V N 5.681 125.819 119.914 0.372 0.000 2.370 219 V HA 0.194 4.317 4.120 0.006 0.000 0.283 219 V C -0.210 176.051 176.094 0.280 0.000 1.023 219 V CA -1.048 61.426 62.300 0.291 0.000 0.857 219 V CB 1.518 33.452 31.823 0.186 0.000 0.985 219 V HN 0.499 nan 8.190 nan 0.000 0.443 220 L N 5.948 127.317 121.223 0.245 0.000 2.698 220 L HA 0.132 4.475 4.340 0.006 0.000 0.272 220 L C 1.397 178.200 176.870 -0.111 0.000 1.154 220 L CA 1.276 56.025 54.840 -0.151 0.000 0.964 220 L CB 0.622 42.564 42.059 -0.195 0.000 1.272 220 L HN 0.908 nan 8.230 nan 0.000 0.483 221 T N 1.148 115.612 114.554 -0.150 0.000 3.054 221 T HA 0.226 4.580 4.350 0.006 0.000 0.255 221 T C 0.463 175.088 174.700 -0.125 0.000 1.035 221 T CA 0.130 62.182 62.100 -0.081 0.000 0.941 221 T CB -0.029 68.825 68.868 -0.022 0.000 1.026 221 T HN 0.598 nan 8.240 nan 0.000 0.533 222 Q N 0.483 120.153 119.800 -0.217 0.000 2.364 222 Q HA 0.348 4.692 4.340 0.006 0.000 0.257 222 Q C -2.034 173.797 176.000 -0.281 0.000 0.956 222 Q CA -0.403 55.271 55.803 -0.216 0.000 0.924 222 Q CB 1.692 30.302 28.738 -0.212 0.000 1.413 222 Q HN 0.415 nan 8.270 nan 0.000 0.418 223 E N 2.968 123.031 120.200 -0.228 0.000 2.191 223 E HA 0.361 4.715 4.350 0.006 0.000 0.274 223 E C -0.600 175.684 176.600 -0.527 0.000 0.948 223 E CA -0.891 55.315 56.400 -0.322 0.000 0.802 223 E CB 1.002 30.720 29.700 0.031 0.000 1.137 223 E HN 0.664 nan 8.360 nan 0.000 0.397 224 N N 1.979 120.062 118.700 -1.028 0.000 2.686 224 N HA -0.229 4.515 4.740 0.006 0.000 0.261 224 N C -0.509 174.753 175.510 -0.413 0.000 1.001 224 N CA 0.457 53.110 53.050 -0.661 0.000 0.764 224 N CB -0.880 37.407 38.487 -0.335 0.000 0.898 224 N HN 0.555 nan 8.380 nan 0.000 0.544 225 L N 0.684 121.649 121.223 -0.429 0.000 2.525 225 L HA -0.069 4.274 4.340 0.006 0.000 0.278 225 L C 0.417 177.144 176.870 -0.239 0.000 1.218 225 L CA 0.695 55.355 54.840 -0.300 0.000 0.878 225 L CB 0.406 42.290 42.059 -0.292 0.000 1.127 225 L HN 0.141 nan 8.230 nan 0.000 0.492 226 Q N 5.967 125.649 119.800 -0.197 0.000 2.325 226 Q HA 0.356 4.700 4.340 0.006 0.000 0.270 226 Q C -0.595 175.313 176.000 -0.153 0.000 1.020 226 Q CA -0.504 55.206 55.803 -0.155 0.000 0.785 226 Q CB 2.589 31.253 28.738 -0.123 0.000 1.259 226 Q HN 0.677 nan 8.270 nan 0.000 0.452 227 I N 3.864 124.349 120.570 -0.142 0.000 2.441 227 I HA 0.233 4.406 4.170 0.006 0.000 0.287 227 I C -2.082 173.978 176.117 -0.095 0.000 1.049 227 I CA -1.757 59.458 61.300 -0.141 0.000 1.381 227 I CB 1.252 39.167 38.000 -0.142 0.000 1.409 227 I HN 0.283 nan 8.210 nan 0.000 0.523 228 P HA -0.006 nan 4.420 nan 0.000 0.267 228 P C -0.090 177.192 177.300 -0.029 0.000 1.201 228 P CA -0.120 62.949 63.100 -0.052 0.000 0.775 228 P CB 0.428 32.103 31.700 -0.043 0.000 0.854 229 K N 0.331 120.721 120.400 -0.017 0.000 2.211 229 K HA 0.008 4.332 4.320 0.006 0.000 0.203 229 K C 0.853 177.464 176.600 0.018 0.000 1.050 229 K CA 1.118 57.405 56.287 0.000 0.000 0.945 229 K CB -0.379 32.122 32.500 0.002 0.000 0.732 229 K HN 0.677 nan 8.250 nan 0.000 0.451 230 S N -1.790 113.919 115.700 0.014 0.000 2.570 230 S HA 0.747 5.220 4.470 0.006 0.000 0.270 230 S C -0.449 174.156 174.600 0.009 0.000 1.149 230 S CA -0.545 57.673 58.200 0.031 0.000 0.837 230 S CB 2.534 65.755 63.200 0.035 0.000 1.124 230 S HN 0.125 nan 8.310 nan 0.000 0.465 231 G N 0.708 109.514 108.800 0.010 0.000 2.728 231 G HA2 0.495 4.458 3.960 0.006 0.000 0.294 231 G HA3 0.495 4.458 3.960 0.006 0.000 0.294 231 G C -1.282 173.531 174.900 -0.145 0.000 1.398 231 G CA -0.938 44.138 45.100 -0.040 0.000 1.183 231 G HN 0.641 nan 8.290 nan 0.000 0.578 232 K N 2.131 122.321 120.400 -0.349 0.000 2.751 232 K HA 0.354 4.677 4.320 0.006 0.000 0.252 232 K C -0.350 175.974 176.600 -0.461 0.000 1.277 232 K CA 0.190 55.923 56.287 -0.923 0.000 1.226 232 K CB -0.048 31.899 32.500 -0.921 0.000 1.658 232 K HN 0.379 nan 8.250 nan 0.000 0.303 233 I N 1.462 122.007 120.570 -0.042 0.000 2.571 233 I HA 0.239 4.412 4.170 0.006 0.000 0.289 233 I C -0.911 175.454 176.117 0.413 0.000 1.115 233 I CA -1.366 60.042 61.300 0.180 0.000 1.045 233 I CB 1.546 39.590 38.000 0.075 0.000 1.238 233 I HN 0.213 nan 8.210 nan 0.000 0.424 234 Y N 3.134 123.630 120.300 0.327 0.000 2.409 234 Y HA 0.742 5.295 4.550 0.006 0.000 0.343 234 Y C -0.452 175.666 175.900 0.364 0.000 0.973 234 Y CA -1.031 57.300 58.100 0.386 0.000 1.064 234 Y CB 1.875 40.560 38.460 0.375 0.000 1.207 234 Y HN 0.400 nan 8.280 nan 0.000 0.452 235 S N 4.974 120.890 115.700 0.361 0.000 2.577 235 S HA 0.689 5.162 4.470 0.006 0.000 0.294 235 S C -1.650 172.932 174.600 -0.029 0.000 1.161 235 S CA -0.399 57.957 58.200 0.259 0.000 1.143 235 S CB -0.627 62.839 63.200 0.445 0.000 0.991 235 S HN 0.574 nan 8.310 nan 0.000 0.475 236 F N 2.366 122.203 119.950 -0.188 0.000 2.643 236 F HA 0.475 5.006 4.527 0.007 0.000 0.314 236 F C 0.097 175.418 175.800 -0.799 0.000 1.096 236 F CA -1.167 56.575 58.000 -0.429 0.000 0.953 236 F CB 1.385 40.371 39.000 -0.023 0.000 1.345 236 F HN 0.398 nan 8.300 nan 0.000 0.468 237 N N 1.314 119.706 118.700 -0.513 0.000 2.645 237 N HA 0.128 4.872 4.740 0.006 0.000 0.233 237 N C 0.212 175.731 175.510 0.015 0.000 1.058 237 N CA 0.113 52.915 53.050 -0.413 0.000 0.942 237 N CB 0.259 38.556 38.487 -0.316 0.000 1.210 237 N HN 0.616 nan 8.380 nan 0.000 0.512 238 E N 1.289 121.498 120.200 0.014 0.000 2.515 238 E HA -0.049 4.305 4.350 0.006 0.000 0.201 238 E C 1.314 177.780 176.600 -0.222 0.000 1.071 238 E CA 0.234 56.584 56.400 -0.082 0.000 0.880 238 E CB 0.174 29.873 29.700 -0.002 0.000 0.828 238 E HN 0.721 nan 8.360 nan 0.000 0.540 239 G N 1.490 110.191 108.800 -0.164 0.000 2.443 239 G HA2 -0.227 3.737 3.960 0.006 0.000 0.219 239 G HA3 -0.227 3.737 3.960 0.006 0.000 0.219 239 G C 1.157 175.914 174.900 -0.239 0.000 1.131 239 G CA 0.264 45.278 45.100 -0.143 0.000 0.775 239 G HN 0.255 nan 8.290 nan 0.000 0.547 240 N N -0.653 117.809 118.700 -0.397 0.000 2.313 240 N HA 0.096 4.840 4.740 0.006 0.000 0.207 240 N C 1.146 175.919 175.510 -1.228 0.000 1.141 240 N CA -0.449 52.250 53.050 -0.584 0.000 0.830 240 N CB 0.045 38.310 38.487 -0.370 0.000 1.008 240 N HN 0.342 nan 8.380 nan 0.000 0.481 241 Y N 2.166 121.737 120.300 -1.214 0.000 2.151 241 Y HA -0.212 4.342 4.550 0.006 0.000 0.284 241 Y C 1.592 177.131 175.900 -0.601 0.000 1.166 241 Y CA 1.654 59.071 58.100 -1.138 0.000 1.163 241 Y CB 0.117 38.248 38.460 -0.549 0.000 0.974 241 Y HN -0.092 nan 8.280 nan 0.000 0.511 242 K N 0.018 120.170 120.400 -0.414 0.000 2.525 242 K HA 0.039 4.362 4.320 0.006 0.000 0.192 242 K C 1.193 177.641 176.600 -0.254 0.000 1.029 242 K CA 0.560 56.661 56.287 -0.311 0.000 1.029 242 K CB -0.027 32.395 32.500 -0.131 0.000 0.814 242 K HN 0.420 nan 8.250 nan 0.000 0.503 243 L N -0.685 120.349 121.223 -0.315 0.000 2.664 243 L HA 0.173 4.517 4.340 0.006 0.000 0.233 243 L C 0.386 177.283 176.870 0.045 0.000 1.113 243 L CA -0.377 54.387 54.840 -0.127 0.000 0.896 243 L CB -0.008 41.993 42.059 -0.097 0.000 1.163 243 L HN 0.105 nan 8.230 nan 0.000 0.497 244 W N 1.234 122.466 121.300 -0.113 0.000 2.141 244 W HA 0.234 4.897 4.660 0.006 0.000 0.354 244 W C 0.397 176.855 176.519 -0.101 0.000 1.297 244 W CA -1.219 56.072 57.345 -0.090 0.000 1.380 244 W CB 0.133 29.525 29.460 -0.113 0.000 1.168 244 W HN -0.134 nan 8.180 nan 0.000 0.639 245 D N 0.697 121.210 120.400 0.188 0.000 2.357 245 D HA -0.017 4.627 4.640 0.006 0.000 0.242 245 D C 1.323 177.657 176.300 0.057 0.000 1.153 245 D CA -0.041 54.011 54.000 0.088 0.000 0.918 245 D CB 0.709 41.555 40.800 0.075 0.000 1.181 245 D HN 0.216 nan 8.370 nan 0.000 0.435 246 E N 0.688 120.905 120.200 0.029 0.000 2.265 246 E HA -0.134 4.220 4.350 0.006 0.000 0.196 246 E C 1.225 177.855 176.600 0.050 0.000 0.996 246 E CA 0.705 57.117 56.400 0.020 0.000 0.832 246 E CB -0.151 29.555 29.700 0.011 0.000 0.756 246 E HN 0.429 nan 8.360 nan 0.000 0.491 247 N N 0.589 119.322 118.700 0.056 0.000 2.039 247 N HA -0.165 4.579 4.740 0.006 0.000 0.193 247 N C 1.783 177.364 175.510 0.118 0.000 1.044 247 N CA 0.853 53.950 53.050 0.078 0.000 0.847 247 N CB -0.243 38.275 38.487 0.051 0.000 1.030 247 N HN 0.007 nan 8.380 nan 0.000 0.422 248 L N 1.737 122.997 121.223 0.063 0.000 2.017 248 L HA -0.112 4.232 4.340 0.006 0.000 0.208 248 L C 1.734 178.676 176.870 0.120 0.000 1.073 248 L CA 1.720 56.579 54.840 0.032 0.000 0.745 248 L CB -0.427 41.581 42.059 -0.084 0.000 0.894 248 L HN 0.082 nan 8.230 nan 0.000 0.432 249 K N -0.427 120.056 120.400 0.139 0.000 2.074 249 K HA -0.270 4.054 4.320 0.006 0.000 0.209 249 K C 2.253 178.984 176.600 0.218 0.000 1.048 249 K CA 2.213 58.605 56.287 0.174 0.000 0.926 249 K CB -0.385 32.071 32.500 -0.073 0.000 0.713 249 K HN 0.462 nan 8.250 nan 0.000 0.444 250 K N 1.051 121.557 120.400 0.177 0.000 2.026 250 K HA -0.201 4.122 4.320 0.006 0.000 0.208 250 K C 1.823 178.551 176.600 0.212 0.000 1.048 250 K CA 1.738 58.148 56.287 0.205 0.000 0.929 250 K CB -1.402 31.235 32.500 0.228 0.000 0.713 250 K HN 0.387 nan 8.250 nan 0.000 0.439 251 Y N 0.883 121.196 120.300 0.022 0.000 2.081 251 Y HA -0.241 4.312 4.550 0.006 0.000 0.280 251 Y C 2.166 177.779 175.900 -0.478 0.000 1.163 251 Y CA 1.827 59.607 58.100 -0.532 0.000 1.135 251 Y CB -0.008 38.061 38.460 -0.652 0.000 0.970 251 Y HN 0.167 nan 8.280 nan 0.000 0.498 252 I N 0.882 121.159 120.570 -0.488 0.000 2.208 252 I HA -0.322 3.851 4.170 0.006 0.000 0.245 252 I C 1.889 177.706 176.117 -0.499 0.000 1.097 252 I CA 1.685 62.620 61.300 -0.608 0.000 1.363 252 I CB -1.318 36.600 38.000 -0.136 0.000 1.051 252 I HN 0.408 nan 8.210 nan 0.000 0.413 253 D N 0.777 121.038 120.400 -0.231 0.000 2.117 253 D HA -0.159 4.485 4.640 0.006 0.000 0.198 253 D C 1.606 177.771 176.300 -0.224 0.000 0.982 253 D CA 1.106 55.000 54.000 -0.178 0.000 0.828 253 D CB -0.208 40.573 40.800 -0.032 0.000 0.967 253 D HN 0.308 nan 8.370 nan 0.000 0.464 254 D N 0.200 120.461 120.400 -0.231 0.000 2.310 254 D HA -0.038 4.606 4.640 0.006 0.000 0.212 254 D C 2.190 178.270 176.300 -0.367 0.000 0.965 254 D CA 0.156 54.037 54.000 -0.198 0.000 0.879 254 D CB -0.024 40.762 40.800 -0.023 0.000 0.921 254 D HN 0.271 nan 8.370 nan 0.000 0.510 255 L N 0.255 121.092 121.223 -0.643 0.000 2.179 255 L HA -0.036 4.308 4.340 0.006 0.000 0.208 255 L C 1.957 178.559 176.870 -0.446 0.000 1.096 255 L CA 0.836 55.150 54.840 -0.876 0.000 0.779 255 L CB -0.159 41.070 42.059 -1.384 0.000 0.922 255 L HN -0.086 nan 8.230 nan 0.000 0.443 256 K N -0.224 119.982 120.400 -0.323 0.000 2.525 256 K HA 0.002 4.326 4.320 0.006 0.000 0.192 256 K C 0.173 176.733 176.600 -0.068 0.000 1.029 256 K CA 0.182 56.390 56.287 -0.131 0.000 1.029 256 K CB 0.050 32.473 32.500 -0.128 0.000 0.814 256 K HN 0.147 nan 8.250 nan 0.000 0.503 257 E N 2.882 123.031 120.200 -0.085 0.000 2.166 257 E HA 0.069 4.423 4.350 0.006 0.000 0.279 257 E C -2.338 174.265 176.600 0.004 0.000 1.095 257 E CA -2.250 54.127 56.400 -0.038 0.000 0.888 257 E CB 0.746 30.420 29.700 -0.044 0.000 1.041 257 E HN 0.086 nan 8.360 nan 0.000 0.414 258 P HA -0.004 nan 4.420 nan 0.000 0.264 258 P C 0.440 177.759 177.300 0.031 0.000 1.236 258 P CA 0.027 63.145 63.100 0.030 0.000 0.811 258 P CB 0.302 32.013 31.700 0.018 0.000 0.840 259 G N 5.366 114.196 108.800 0.049 0.000 2.661 259 G HA2 0.008 3.972 3.960 0.006 0.000 0.272 259 G HA3 0.008 3.972 3.960 0.006 0.000 0.272 259 G C -1.379 173.538 174.900 0.028 0.000 1.296 259 G CA -0.941 44.185 45.100 0.044 0.000 0.998 259 G HN 0.287 nan 8.290 nan 0.000 0.553 260 P HA -0.095 nan 4.420 nan 0.000 0.222 260 P C 1.826 179.134 177.300 0.014 0.000 1.142 260 P CA 1.742 64.852 63.100 0.017 0.000 0.788 260 P CB 0.141 31.850 31.700 0.016 0.000 0.767 261 S N -2.440 113.270 115.700 0.016 0.000 2.593 261 S HA 0.236 4.709 4.470 0.006 0.000 0.217 261 S C 1.629 176.236 174.600 0.010 0.000 0.966 261 S CA 0.307 58.513 58.200 0.010 0.000 0.914 261 S CB -1.139 62.066 63.200 0.007 0.000 0.776 261 S HN 0.253 nan 8.310 nan 0.000 0.523 262 G N 1.108 109.917 108.800 0.014 0.000 2.203 262 G HA2 -0.286 3.678 3.960 0.006 0.000 0.263 262 G HA3 -0.286 3.678 3.960 0.006 0.000 0.263 262 G C -0.213 174.697 174.900 0.016 0.000 1.012 262 G CA 0.471 45.579 45.100 0.013 0.000 0.749 262 G HN 0.611 nan 8.290 nan 0.000 0.512 263 K N 0.909 121.322 120.400 0.022 0.000 2.579 263 K HA 0.426 4.749 4.320 0.006 0.000 0.250 263 K C -2.113 174.518 176.600 0.053 0.000 0.952 263 K CA -1.767 54.535 56.287 0.025 0.000 0.857 263 K CB 2.970 35.474 32.500 0.007 0.000 1.123 263 K HN 0.121 nan 8.250 nan 0.000 0.433 264 P HA 0.070 nan 4.420 nan 0.000 0.307 264 P C -0.558 176.880 177.300 0.229 0.000 1.306 264 P CA -0.357 62.833 63.100 0.151 0.000 0.742 264 P CB 0.469 32.231 31.700 0.104 0.000 1.349 265 Y N -1.169 119.160 120.300 0.049 0.000 2.298 265 Y HA 0.223 4.776 4.550 0.006 0.000 0.329 265 Y C 1.320 177.321 175.900 0.168 0.000 1.293 265 Y CA 0.239 58.416 58.100 0.128 0.000 1.388 265 Y CB 0.361 38.937 38.460 0.194 0.000 1.309 265 Y HN 0.159 nan 8.280 nan 0.000 0.544 266 S N 0.660 116.507 115.700 0.245 0.000 2.525 266 S HA 0.762 5.236 4.470 0.006 0.000 0.290 266 S C -0.723 173.880 174.600 0.006 0.000 1.152 266 S CA -0.761 57.500 58.200 0.101 0.000 1.072 266 S CB 0.899 64.105 63.200 0.010 0.000 1.027 266 S HN 0.687 nan 8.310 nan 0.000 0.500 267 A N 3.788 126.521 122.820 -0.145 0.000 2.288 267 A HA 0.820 5.144 4.320 0.006 0.000 0.320 267 A C -0.450 177.023 177.584 -0.185 0.000 1.217 267 A CA -0.757 51.010 52.037 -0.451 0.000 0.840 267 A CB 0.583 19.297 19.000 -0.476 0.000 1.179 267 A HN 0.619 nan 8.150 nan 0.000 0.504 268 R N 1.299 121.725 120.500 -0.125 0.000 2.515 268 R HA 0.382 4.726 4.340 0.006 0.000 0.291 268 R C -2.322 174.072 176.300 0.157 0.000 1.046 268 R CA -0.421 55.688 56.100 0.015 0.000 0.914 268 R CB 1.483 31.791 30.300 0.013 0.000 1.191 268 R HN 0.760 nan 8.270 nan 0.000 0.435 269 Y N 3.335 123.637 120.300 0.003 0.000 2.294 269 Y HA 0.314 4.868 4.550 0.006 0.000 0.329 269 Y C 0.440 176.374 175.900 0.057 0.000 1.135 269 Y CA -0.515 57.620 58.100 0.058 0.000 1.213 269 Y CB 0.862 39.358 38.460 0.060 0.000 1.141 269 Y HN 0.621 nan 8.280 nan 0.000 0.446 270 I N 3.006 123.447 120.570 -0.215 0.000 2.333 270 I HA 0.039 4.212 4.170 0.006 0.000 0.246 270 I C 1.849 177.800 176.117 -0.276 0.000 1.106 270 I CA 1.760 62.954 61.300 -0.176 0.000 1.411 270 I CB -0.080 37.847 38.000 -0.122 0.000 1.082 270 I HN 0.944 nan 8.210 nan 0.000 0.420 271 G N -0.088 108.365 108.800 -0.578 0.000 2.284 271 G HA2 -0.232 3.731 3.960 0.006 0.000 0.201 271 G HA3 -0.232 3.731 3.960 0.006 0.000 0.201 271 G C 0.616 175.385 174.900 -0.219 0.000 0.998 271 G CA 0.107 44.945 45.100 -0.436 0.000 0.651 271 G HN 0.320 nan 8.290 nan 0.000 0.489 272 S N 0.884 116.465 115.700 -0.198 0.000 2.439 272 S HA 0.511 4.984 4.470 0.006 0.000 0.282 272 S C 1.561 176.060 174.600 -0.168 0.000 1.170 272 S CA 0.136 58.259 58.200 -0.127 0.000 1.054 272 S CB 1.069 64.213 63.200 -0.095 0.000 0.956 272 S HN 1.051 nan 8.310 nan 0.000 0.490 273 L N 7.304 128.441 121.223 -0.143 0.000 2.012 273 L HA -0.035 4.308 4.340 0.006 0.000 0.210 273 L C 2.074 178.757 176.870 -0.311 0.000 1.073 273 L CA 2.041 56.739 54.840 -0.237 0.000 0.748 273 L CB -0.811 41.141 42.059 -0.178 0.000 0.891 273 L HN 0.626 nan 8.230 nan 0.000 0.431 274 V N 0.095 119.850 119.914 -0.264 0.000 2.307 274 V HA -0.175 3.949 4.120 0.006 0.000 0.245 274 V C 2.610 178.573 176.094 -0.217 0.000 1.045 274 V CA 1.748 63.853 62.300 -0.326 0.000 1.024 274 V CB -1.554 30.095 31.823 -0.291 0.000 0.651 274 V HN 0.640 nan 8.190 nan 0.000 0.449 275 G N -0.452 108.262 108.800 -0.143 0.000 2.421 275 G HA2 -0.244 3.719 3.960 0.006 0.000 0.216 275 G HA3 -0.244 3.719 3.960 0.006 0.000 0.216 275 G C 1.303 176.161 174.900 -0.070 0.000 1.171 275 G CA 1.016 46.075 45.100 -0.068 0.000 0.775 275 G HN 0.480 nan 8.290 nan 0.000 0.543 276 D N -0.080 120.226 120.400 -0.157 0.000 2.117 276 D HA -0.089 4.555 4.640 0.006 0.000 0.198 276 D C 2.031 178.200 176.300 -0.218 0.000 0.982 276 D CA 0.549 54.447 54.000 -0.170 0.000 0.828 276 D CB -0.308 40.356 40.800 -0.228 0.000 0.967 276 D HN 0.261 nan 8.370 nan 0.000 0.464 277 F N 1.258 120.918 119.950 -0.483 0.000 2.102 277 F HA -0.214 4.317 4.527 0.007 0.000 0.298 277 F C 2.421 178.081 175.800 -0.233 0.000 1.105 277 F CA 1.620 59.365 58.000 -0.424 0.000 1.239 277 F CB -0.491 38.200 39.000 -0.516 0.000 0.991 277 F HN 0.002 nan 8.300 nan 0.000 0.474 278 H N 0.269 119.141 119.070 -0.330 0.000 2.319 278 H HA -0.148 4.412 4.556 0.007 0.000 0.299 278 H C 2.572 177.771 175.328 -0.214 0.000 1.092 278 H CA 2.378 58.276 56.048 -0.250 0.000 1.302 278 H CB -0.353 29.377 29.762 -0.053 0.000 1.373 278 H HN 0.217 nan 8.280 nan 0.000 0.497 279 R N -0.568 119.854 120.500 -0.129 0.000 2.120 279 R HA -0.111 4.233 4.340 0.006 0.000 0.234 279 R C 1.663 177.921 176.300 -0.069 0.000 1.123 279 R CA 1.763 57.854 56.100 -0.015 0.000 0.975 279 R CB -0.176 30.182 30.300 0.096 0.000 0.866 279 R HN 0.375 nan 8.270 nan 0.000 0.446 280 T N 1.293 115.735 114.554 -0.186 0.000 2.857 280 T HA -0.100 4.254 4.350 0.006 0.000 0.266 280 T C 1.612 176.122 174.700 -0.317 0.000 1.048 280 T CA 0.824 62.816 62.100 -0.179 0.000 1.139 280 T CB -0.099 68.669 68.868 -0.168 0.000 0.874 280 T HN 0.120 nan 8.240 nan 0.000 0.455 281 L N 0.705 121.599 121.223 -0.548 0.000 2.093 281 L HA 0.107 4.451 4.340 0.006 0.000 0.208 281 L C 2.048 178.636 176.870 -0.470 0.000 1.085 281 L CA 1.529 56.037 54.840 -0.553 0.000 0.755 281 L CB -0.441 41.217 42.059 -0.668 0.000 0.904 281 L HN 0.245 nan 8.230 nan 0.000 0.435 282 L N -2.313 118.550 121.223 -0.599 0.000 2.102 282 L HA -0.133 4.210 4.340 0.006 0.000 0.202 282 L C 1.774 178.219 176.870 -0.707 0.000 1.076 282 L CA 1.068 55.459 54.840 -0.748 0.000 0.761 282 L CB -0.443 40.932 42.059 -1.138 0.000 0.921 282 L HN 0.244 nan 8.230 nan 0.000 0.444 283 Y N -0.251 119.941 120.300 -0.180 0.000 2.458 283 Y HA 0.407 4.961 4.550 0.006 0.000 0.256 283 Y C 1.346 177.186 175.900 -0.101 0.000 1.159 283 Y CA 0.132 58.158 58.100 -0.122 0.000 1.261 283 Y CB 0.235 38.636 38.460 -0.099 0.000 1.119 283 Y HN 0.215 nan 8.280 nan 0.000 0.524 284 G N -0.084 108.706 108.800 -0.018 0.000 2.756 284 G HA2 0.298 4.262 3.960 0.006 0.000 0.678 284 G HA3 0.298 4.262 3.960 0.006 0.000 0.678 284 G C 0.026 174.949 174.900 0.038 0.000 1.349 284 G CA -0.469 44.625 45.100 -0.010 0.000 0.847 284 G HN 1.118 nan 8.290 nan 0.000 0.548 285 G N -1.257 107.581 108.800 0.064 0.000 2.342 285 G HA2 0.456 4.419 3.960 0.006 0.000 0.220 285 G HA3 0.456 4.419 3.960 0.006 0.000 0.220 285 G C -0.621 174.391 174.900 0.188 0.000 1.243 285 G CA 0.112 45.296 45.100 0.139 0.000 1.083 285 G HN 2.254 nan 8.290 nan 0.000 0.500 286 I N -0.445 120.293 120.570 0.279 0.000 2.722 286 I HA 0.735 4.908 4.170 0.006 0.000 0.295 286 I C -1.487 174.794 176.117 0.274 0.000 1.161 286 I CA -1.251 60.223 61.300 0.290 0.000 1.032 286 I CB 2.089 40.314 38.000 0.374 0.000 1.244 286 I HN 0.912 nan 8.210 nan 0.000 0.421 287 Y N 5.918 126.232 120.300 0.022 0.000 2.429 287 Y HA 0.824 5.378 4.550 0.006 0.000 0.342 287 Y C -0.470 175.185 175.900 -0.408 0.000 1.004 287 Y CA -0.572 57.443 58.100 -0.142 0.000 1.075 287 Y CB 2.121 40.581 38.460 -0.001 0.000 1.214 287 Y HN 0.561 nan 8.280 nan 0.000 0.455 288 G N 3.678 111.517 108.800 -1.602 0.000 2.731 288 G HA2 0.394 4.358 3.960 0.006 0.000 0.298 288 G HA3 0.394 4.358 3.960 0.006 0.000 0.298 288 G C -2.677 171.413 174.900 -1.349 0.000 1.424 288 G CA -0.578 43.578 45.100 -1.573 0.000 1.029 288 G HN 0.526 nan 8.290 nan 0.000 0.518 289 Y N 3.948 123.691 120.300 -0.928 0.000 2.662 289 Y HA 0.432 4.986 4.550 0.007 0.000 0.358 289 Y C -2.258 173.380 175.900 -0.436 0.000 1.041 289 Y CA -2.473 55.324 58.100 -0.505 0.000 1.184 289 Y CB 1.877 40.181 38.460 -0.261 0.000 1.114 289 Y HN 0.431 nan 8.280 nan 0.000 0.650 290 P HA 0.213 nan 4.420 nan 0.000 0.274 290 P C -0.703 176.623 177.300 0.044 0.000 1.256 290 P CA -0.471 62.509 63.100 -0.200 0.000 0.795 290 P CB 1.343 32.865 31.700 -0.297 0.000 1.038 291 R N 0.490 121.043 120.500 0.089 0.000 2.459 291 R HA 0.419 4.763 4.340 0.006 0.000 0.281 291 R C -0.341 176.072 176.300 0.189 0.000 1.050 291 R CA -0.394 55.793 56.100 0.145 0.000 1.055 291 R CB 0.224 30.598 30.300 0.123 0.000 1.045 291 R HN 0.416 nan 8.270 nan 0.000 0.495 292 D N 1.089 121.618 120.400 0.216 0.000 2.887 292 D HA 0.208 4.852 4.640 0.006 0.000 0.221 292 D C 0.253 176.643 176.300 0.150 0.000 1.276 292 D CA -0.705 53.445 54.000 0.250 0.000 1.078 292 D CB 0.523 41.511 40.800 0.314 0.000 1.217 292 D HN 0.418 nan 8.370 nan 0.000 0.631 293 K N -0.594 119.874 120.400 0.113 0.000 2.128 293 K HA 0.066 4.389 4.320 0.006 0.000 0.202 293 K C 2.277 178.917 176.600 0.066 0.000 1.050 293 K CA 1.052 57.382 56.287 0.071 0.000 0.966 293 K CB -0.239 32.286 32.500 0.042 0.000 0.759 293 K HN 0.358 nan 8.250 nan 0.000 0.454 294 K N 1.459 121.901 120.400 0.070 0.000 2.025 294 K HA 0.017 4.340 4.320 0.006 0.000 0.207 294 K C 1.289 177.934 176.600 0.075 0.000 1.049 294 K CA 1.389 57.715 56.287 0.064 0.000 0.933 294 K CB -0.415 32.124 32.500 0.065 0.000 0.714 294 K HN 0.022 nan 8.250 nan 0.000 0.438 295 S N 1.087 116.848 115.700 0.102 0.000 2.512 295 S HA 0.342 4.816 4.470 0.006 0.000 0.291 295 S C 0.148 174.810 174.600 0.103 0.000 1.151 295 S CA -0.549 57.713 58.200 0.102 0.000 1.120 295 S CB 1.298 64.578 63.200 0.134 0.000 1.029 295 S HN 0.420 nan 8.310 nan 0.000 0.485 296 K N 1.699 122.147 120.400 0.079 0.000 2.442 296 K HA 0.109 4.433 4.320 0.006 0.000 0.198 296 K C 0.828 177.472 176.600 0.075 0.000 1.042 296 K CA 0.651 56.983 56.287 0.075 0.000 0.958 296 K CB 0.038 32.572 32.500 0.057 0.000 0.766 296 K HN 0.233 nan 8.250 nan 0.000 0.474 297 N N 0.092 118.833 118.700 0.070 0.000 2.365 297 N HA 0.151 4.895 4.740 0.006 0.000 0.257 297 N C -0.329 175.214 175.510 0.056 0.000 1.287 297 N CA 0.616 53.702 53.050 0.059 0.000 0.882 297 N CB 1.133 39.644 38.487 0.039 0.000 1.250 297 N HN 0.232 nan 8.380 nan 0.000 0.507 298 G N 1.334 110.186 108.800 0.087 0.000 2.860 298 G HA2 -0.267 3.696 3.960 0.006 0.000 0.553 298 G HA3 -0.267 3.696 3.960 0.006 0.000 0.553 298 G C 0.271 175.183 174.900 0.019 0.000 1.439 298 G CA -0.023 45.133 45.100 0.093 0.000 0.879 298 G HN 0.271 nan 8.290 nan 0.000 0.545 299 K N -0.984 119.339 120.400 -0.129 0.000 2.387 299 K HA 0.254 4.577 4.320 0.006 0.000 0.197 299 K C 1.195 177.623 176.600 -0.287 0.000 1.127 299 K CA -0.150 55.993 56.287 -0.241 0.000 0.950 299 K CB 0.012 32.283 32.500 -0.383 0.000 1.017 299 K HN 0.496 nan 8.250 nan 0.000 0.519 300 L N 3.888 124.881 121.223 -0.383 0.000 2.462 300 L HA 0.154 4.498 4.340 0.006 0.000 0.272 300 L C 0.166 176.957 176.870 -0.131 0.000 1.166 300 L CA -0.132 54.559 54.840 -0.248 0.000 0.880 300 L CB 0.429 42.348 42.059 -0.233 0.000 1.142 300 L HN 0.100 nan 8.230 nan 0.000 0.473 301 R N 1.976 122.427 120.500 -0.082 0.000 2.537 301 R HA 0.020 4.364 4.340 0.006 0.000 0.280 301 R C 0.916 177.149 176.300 -0.112 0.000 1.058 301 R CA -0.605 55.461 56.100 -0.057 0.000 1.057 301 R CB 0.740 31.077 30.300 0.062 0.000 0.973 301 R HN 0.490 nan 8.270 nan 0.000 0.438 302 L N 3.873 125.010 121.223 -0.144 0.000 1.961 302 L HA -0.179 4.165 4.340 0.006 0.000 0.210 302 L C 1.836 178.584 176.870 -0.204 0.000 1.072 302 L CA 1.766 56.517 54.840 -0.148 0.000 0.749 302 L CB -0.684 41.300 42.059 -0.125 0.000 0.889 302 L HN 0.673 nan 8.230 nan 0.000 0.432 303 L N -1.476 119.522 121.223 -0.375 0.000 2.046 303 L HA -0.212 4.131 4.340 0.006 0.000 0.208 303 L C 2.238 178.913 176.870 -0.326 0.000 1.077 303 L CA 1.786 56.366 54.840 -0.433 0.000 0.747 303 L CB -0.692 40.949 42.059 -0.697 0.000 0.896 303 L HN 0.390 nan 8.230 nan 0.000 0.432 304 Y N -0.988 119.301 120.300 -0.019 0.000 2.365 304 Y HA 0.037 4.592 4.550 0.008 0.000 0.293 304 Y C 2.298 178.154 175.900 -0.073 0.000 1.119 304 Y CA 0.895 58.976 58.100 -0.031 0.000 1.203 304 Y CB -0.332 38.099 38.460 -0.048 0.000 1.026 304 Y HN 0.267 nan 8.280 nan 0.000 0.549 305 E N -1.893 118.309 120.200 0.003 0.000 2.378 305 E HA 0.049 4.403 4.350 0.006 0.000 0.200 305 E C 2.021 178.539 176.600 -0.137 0.000 0.882 305 E CA 0.721 57.071 56.400 -0.084 0.000 1.061 305 E CB -0.424 29.219 29.700 -0.095 0.000 1.049 305 E HN 0.193 nan 8.360 nan 0.000 0.494 306 C N 1.408 120.640 119.300 -0.115 0.000 2.429 306 C HA -0.005 4.459 4.460 0.006 0.000 0.277 306 C C 2.793 177.732 174.990 -0.086 0.000 1.262 306 C CA 1.009 59.962 59.018 -0.108 0.000 1.733 306 C CB -0.939 26.755 27.740 -0.078 0.000 2.010 306 C HN 0.525 nan 8.230 nan 0.000 0.483 307 A N 1.748 124.534 122.820 -0.057 0.000 1.858 307 A HA -0.095 4.229 4.320 0.006 0.000 0.216 307 A C 0.232 177.814 177.584 -0.002 0.000 1.190 307 A CA 1.905 53.936 52.037 -0.010 0.000 0.617 307 A CB -1.848 17.167 19.000 0.025 0.000 0.827 307 A HN 0.428 nan 8.150 nan 0.000 0.443 308 P HA -0.164 nan 4.420 nan 0.000 0.214 308 P C 1.725 178.965 177.300 -0.100 0.000 1.163 308 P CA 1.339 64.402 63.100 -0.062 0.000 0.883 308 P CB -0.180 31.443 31.700 -0.128 0.000 0.788 309 M N -0.870 118.569 119.600 -0.267 0.000 2.144 309 M HA -0.121 4.363 4.480 0.006 0.000 0.260 309 M C 2.006 178.168 176.300 -0.231 0.000 1.067 309 M CA 1.870 56.851 55.300 -0.532 0.000 1.095 309 M CB -1.914 30.174 32.600 -0.855 0.000 1.365 309 M HN -0.080 nan 8.290 nan 0.000 0.406 310 S N 0.209 115.864 115.700 -0.076 0.000 2.406 310 S HA -0.060 4.414 4.470 0.006 0.000 0.228 310 S C 1.625 176.301 174.600 0.126 0.000 1.020 310 S CA 0.594 58.821 58.200 0.044 0.000 0.965 310 S CB -0.379 62.851 63.200 0.050 0.000 0.798 310 S HN 0.390 nan 8.310 nan 0.000 0.488 311 F N 2.523 122.455 119.950 -0.031 0.000 2.146 311 F HA 0.026 4.557 4.527 0.006 0.000 0.298 311 F C 1.732 177.539 175.800 0.011 0.000 1.096 311 F CA 0.700 58.692 58.000 -0.013 0.000 1.275 311 F CB -0.519 38.455 39.000 -0.043 0.000 1.008 311 F HN 0.111 nan 8.300 nan 0.000 0.480 312 I N -0.898 119.650 120.570 -0.037 0.000 2.142 312 I HA -0.279 3.895 4.170 0.006 0.000 0.240 312 I C 2.548 178.663 176.117 -0.002 0.000 1.078 312 I CA 1.455 62.714 61.300 -0.069 0.000 1.343 312 I CB -0.844 37.227 38.000 0.119 0.000 1.046 312 I HN 0.018 nan 8.210 nan 0.000 0.405 313 V N 0.883 120.891 119.914 0.157 0.000 2.469 313 V HA -0.289 3.835 4.120 0.006 0.000 0.251 313 V C 2.272 178.377 176.094 0.018 0.000 1.064 313 V CA 2.082 64.464 62.300 0.137 0.000 1.066 313 V CB -0.416 31.555 31.823 0.247 0.000 0.667 313 V HN 0.425 nan 8.190 nan 0.000 0.461 314 E N -1.175 119.021 120.200 -0.006 0.000 2.208 314 E HA -0.181 4.173 4.350 0.006 0.000 0.193 314 E C 2.205 178.749 176.600 -0.095 0.000 0.988 314 E CA 0.830 57.214 56.400 -0.026 0.000 0.828 314 E CB -0.001 29.710 29.700 0.018 0.000 0.763 314 E HN 0.605 nan 8.360 nan 0.000 0.478 315 Q N -0.547 119.139 119.800 -0.191 0.000 2.331 315 Q HA 0.037 4.381 4.340 0.006 0.000 0.203 315 Q C 1.697 177.609 176.000 -0.147 0.000 0.944 315 Q CA 0.716 56.391 55.803 -0.214 0.000 0.892 315 Q CB 0.341 28.868 28.738 -0.351 0.000 0.983 315 Q HN 0.161 nan 8.270 nan 0.000 0.482 316 A N -0.125 122.620 122.820 -0.125 0.000 2.251 316 A HA 0.358 4.682 4.320 0.006 0.000 0.209 316 A C 1.265 178.789 177.584 -0.100 0.000 1.187 316 A CA 0.801 52.763 52.037 -0.126 0.000 0.823 316 A CB -0.125 18.798 19.000 -0.128 0.000 0.846 316 A HN 0.364 nan 8.150 nan 0.000 0.486 317 G N -2.017 106.738 108.800 -0.074 0.000 2.142 317 G HA2 0.057 4.020 3.960 0.006 0.000 0.225 317 G HA3 0.057 4.020 3.960 0.006 0.000 0.225 317 G C 0.564 175.446 174.900 -0.030 0.000 1.015 317 G CA 0.299 45.369 45.100 -0.050 0.000 0.716 317 G HN 1.328 nan 8.290 nan 0.000 0.508 318 G N -1.004 107.785 108.800 -0.018 0.000 3.107 318 G HA2 0.756 4.720 3.960 0.006 0.000 0.232 318 G HA3 0.756 4.720 3.960 0.006 0.000 0.232 318 G C -0.545 174.374 174.900 0.031 0.000 1.339 318 G CA -0.212 44.892 45.100 0.007 0.000 1.033 318 G HN 0.515 nan 8.290 nan 0.000 0.567 319 K N -1.175 119.257 120.400 0.054 0.000 2.468 319 K HA 0.590 4.914 4.320 0.006 0.000 0.252 319 K C -0.941 175.713 176.600 0.090 0.000 0.932 319 K CA -0.748 55.577 56.287 0.063 0.000 0.794 319 K CB 2.043 34.574 32.500 0.051 0.000 1.241 319 K HN 0.709 nan 8.250 nan 0.000 0.428 320 G N 1.263 110.114 108.800 0.086 0.000 2.675 320 G HA2 0.429 4.393 3.960 0.006 0.000 0.297 320 G HA3 0.429 4.393 3.960 0.006 0.000 0.297 320 G C -1.319 173.630 174.900 0.081 0.000 1.399 320 G CA -0.344 44.813 45.100 0.094 0.000 0.981 320 G HN 0.420 nan 8.290 nan 0.000 0.519 321 S N 0.743 116.502 115.700 0.099 0.000 2.634 321 S HA 0.528 5.002 4.470 0.006 0.000 0.296 321 S C 0.115 174.798 174.600 0.138 0.000 1.104 321 S CA -0.512 57.741 58.200 0.088 0.000 0.920 321 S CB 1.915 65.142 63.200 0.045 0.000 1.111 321 S HN 0.602 nan 8.310 nan 0.000 0.493 322 D N 0.466 120.929 120.400 0.105 0.000 2.368 322 D HA 0.284 4.928 4.640 0.006 0.000 0.218 322 D C 1.195 177.562 176.300 0.110 0.000 1.112 322 D CA 0.665 54.746 54.000 0.136 0.000 0.834 322 D CB -0.096 40.761 40.800 0.094 0.000 0.953 322 D HN 1.022 nan 8.370 nan 0.000 0.505 323 G N 0.117 108.880 108.800 -0.062 0.000 2.259 323 G HA2 -0.288 3.675 3.960 0.006 0.000 0.217 323 G HA3 -0.288 3.675 3.960 0.006 0.000 0.217 323 G C 0.857 175.291 174.900 -0.776 0.000 1.001 323 G CA 0.282 45.012 45.100 -0.617 0.000 0.627 323 G HN 0.533 nan 8.290 nan 0.000 0.501 324 H N -0.141 118.908 119.070 -0.035 0.000 2.312 324 H HA 0.359 4.919 4.556 0.006 0.000 0.215 324 H C 1.163 176.485 175.328 -0.011 0.000 0.870 324 H CA 0.496 56.525 56.048 -0.033 0.000 0.982 324 H CB 0.388 30.137 29.762 -0.021 0.000 1.330 324 H HN 0.630 nan 8.280 nan 0.000 0.399 325 Q N 0.915 120.781 119.800 0.110 0.000 2.433 325 Q HA 0.397 4.741 4.340 0.006 0.000 0.279 325 Q C -0.627 175.406 176.000 0.054 0.000 1.105 325 Q CA -1.225 54.621 55.803 0.072 0.000 0.815 325 Q CB 2.431 31.211 28.738 0.070 0.000 1.403 325 Q HN 0.067 nan 8.270 nan 0.000 0.435 326 R N 1.125 121.653 120.500 0.047 0.000 2.458 326 R HA 0.034 4.378 4.340 0.006 0.000 0.303 326 R C 0.606 176.934 176.300 0.048 0.000 1.013 326 R CA 0.099 56.228 56.100 0.048 0.000 1.026 326 R CB 0.417 30.746 30.300 0.048 0.000 0.948 326 R HN 0.706 nan 8.270 nan 0.000 0.417 327 V N 5.915 125.858 119.914 0.049 0.000 2.370 327 V HA -0.314 3.810 4.120 0.006 0.000 0.252 327 V C 1.991 178.104 176.094 0.032 0.000 1.068 327 V CA 1.813 64.135 62.300 0.037 0.000 1.061 327 V CB -0.465 31.378 31.823 0.033 0.000 0.656 327 V HN 0.779 nan 8.190 nan 0.000 0.455 328 L N -0.466 120.785 121.223 0.047 0.000 2.552 328 L HA -0.043 4.300 4.340 0.006 0.000 0.227 328 L C 1.860 178.751 176.870 0.035 0.000 1.146 328 L CA 0.651 55.519 54.840 0.046 0.000 0.858 328 L CB -0.399 41.705 42.059 0.075 0.000 0.969 328 L HN 0.303 nan 8.230 nan 0.000 0.451 329 D N 0.143 120.564 120.400 0.034 0.000 2.289 329 D HA 0.109 4.753 4.640 0.006 0.000 0.207 329 D C 0.828 177.139 176.300 0.017 0.000 0.966 329 D CA 0.524 54.541 54.000 0.028 0.000 0.868 329 D CB 0.255 41.074 40.800 0.031 0.000 0.943 329 D HN 0.204 nan 8.370 nan 0.000 0.514 330 I N 1.674 122.253 120.570 0.014 0.000 2.452 330 I HA 0.029 4.203 4.170 0.006 0.000 0.287 330 I C 0.483 176.593 176.117 -0.011 0.000 1.079 330 I CA -0.446 60.856 61.300 0.004 0.000 1.387 330 I CB 0.709 38.711 38.000 0.003 0.000 1.404 330 I HN -0.248 nan 8.210 nan 0.000 0.522 331 Q N 9.607 129.398 119.800 -0.014 0.000 2.294 331 Q HA 0.340 4.683 4.340 0.006 0.000 0.257 331 Q C -2.476 173.499 176.000 -0.041 0.000 0.955 331 Q CA -1.797 53.990 55.803 -0.027 0.000 0.936 331 Q CB 0.989 29.715 28.738 -0.020 0.000 1.188 331 Q HN 0.275 nan 8.270 nan 0.000 0.420 332 P HA 0.029 nan 4.420 nan 0.000 0.262 332 P C -0.340 176.921 177.300 -0.066 0.000 1.199 332 P CA 0.309 63.358 63.100 -0.085 0.000 0.763 332 P CB 0.875 32.494 31.700 -0.134 0.000 0.790 333 T N -1.214 113.309 114.554 -0.051 0.000 2.959 333 T HA 0.182 4.536 4.350 0.006 0.000 0.254 333 T C 0.361 175.043 174.700 -0.029 0.000 1.003 333 T CA -0.043 62.035 62.100 -0.035 0.000 0.950 333 T CB 0.270 69.124 68.868 -0.024 0.000 1.090 333 T HN 0.167 nan 8.240 nan 0.000 0.503 334 E N 0.951 121.132 120.200 -0.032 0.000 2.288 334 E HA 0.463 4.817 4.350 0.006 0.000 0.268 334 E C 0.870 177.460 176.600 -0.017 0.000 0.885 334 E CA -0.987 55.402 56.400 -0.018 0.000 0.767 334 E CB 1.762 31.456 29.700 -0.010 0.000 1.220 334 E HN -0.091 nan 8.360 nan 0.000 0.427 335 I N 0.894 121.469 120.570 0.008 0.000 2.087 335 I HA -0.306 3.868 4.170 0.006 0.000 0.240 335 I C 1.811 177.974 176.117 0.077 0.000 1.054 335 I CA 2.477 63.803 61.300 0.042 0.000 1.311 335 I CB -1.712 36.320 38.000 0.053 0.000 1.024 335 I HN 0.766 nan 8.210 nan 0.000 0.402 336 H N 0.855 119.963 119.070 0.063 0.000 2.539 336 H HA 0.445 5.005 4.556 0.006 0.000 0.293 336 H C 0.821 176.163 175.328 0.024 0.000 1.156 336 H CA -0.371 55.728 56.048 0.085 0.000 1.012 336 H CB -0.789 29.019 29.762 0.078 0.000 1.600 336 H HN 0.425 nan 8.280 nan 0.000 0.538 337 Q N 1.720 121.508 119.800 -0.020 0.000 2.263 337 Q HA 0.143 4.487 4.340 0.006 0.000 0.289 337 Q C -0.206 175.766 176.000 -0.048 0.000 1.061 337 Q CA 0.116 55.897 55.803 -0.038 0.000 0.927 337 Q CB 0.334 29.036 28.738 -0.060 0.000 1.154 337 Q HN 0.752 nan 8.270 nan 0.000 0.378 338 R N 1.944 122.426 120.500 -0.030 0.000 2.758 338 R HA 0.780 5.124 4.340 0.006 0.000 0.265 338 R C -1.257 175.026 176.300 -0.029 0.000 1.016 338 R CA -0.921 55.156 56.100 -0.038 0.000 1.040 338 R CB 2.059 32.342 30.300 -0.029 0.000 1.152 338 R HN 0.459 nan 8.270 nan 0.000 0.503 339 V N 1.469 121.362 119.914 -0.036 0.000 3.098 339 V HA 0.328 4.452 4.120 0.006 0.000 0.294 339 V C -2.667 173.418 176.094 -0.016 0.000 1.351 339 V CA -2.136 60.157 62.300 -0.011 0.000 0.999 339 V CB 2.861 34.676 31.823 -0.013 0.000 1.104 339 V HN 0.552 nan 8.190 nan 0.000 0.438 340 P HA 0.433 nan 4.420 nan 0.000 0.275 340 P C -1.570 175.677 177.300 -0.089 0.000 1.228 340 P CA -0.137 62.950 63.100 -0.022 0.000 0.786 340 P CB 0.706 32.449 31.700 0.072 0.000 0.927 341 L N 4.378 125.435 121.223 -0.276 0.000 2.409 341 L HA 0.487 4.830 4.340 0.006 0.000 0.272 341 L C -1.763 174.786 176.870 -0.535 0.000 0.980 341 L CA -0.506 54.195 54.840 -0.231 0.000 0.826 341 L CB 0.957 42.975 42.059 -0.067 0.000 1.268 341 L HN 0.276 nan 8.230 nan 0.000 0.407 342 Y N 6.199 126.475 120.300 -0.040 0.000 2.363 342 Y HA 0.646 5.200 4.550 0.007 0.000 0.325 342 Y C -0.359 175.556 175.900 0.027 0.000 0.984 342 Y CA -0.446 57.622 58.100 -0.053 0.000 1.248 342 Y CB 1.652 40.060 38.460 -0.086 0.000 1.116 342 Y HN 0.504 nan 8.280 nan 0.000 0.470 343 I N 2.330 123.010 120.570 0.184 0.000 2.686 343 I HA 0.907 5.080 4.170 0.006 0.000 0.295 343 I C -0.026 176.222 176.117 0.219 0.000 1.114 343 I CA -0.083 61.345 61.300 0.213 0.000 1.038 343 I CB 1.934 40.084 38.000 0.250 0.000 1.238 343 I HN 0.717 nan 8.210 nan 0.000 0.420 344 G N 3.417 112.316 108.800 0.164 0.000 2.403 344 G HA2 0.027 3.990 3.960 0.006 0.000 0.223 344 G HA3 0.027 3.990 3.960 0.006 0.000 0.223 344 G C -1.216 173.724 174.900 0.067 0.000 1.287 344 G CA -0.515 44.647 45.100 0.104 0.000 0.982 344 G HN 0.577 nan 8.290 nan 0.000 0.471 345 S N 0.816 116.552 115.700 0.060 0.000 2.552 345 S HA 0.340 4.814 4.470 0.006 0.000 0.289 345 S C 1.726 176.358 174.600 0.055 0.000 1.304 345 S CA 0.657 58.883 58.200 0.042 0.000 1.063 345 S CB 1.236 64.466 63.200 0.050 0.000 0.848 345 S HN 0.715 nan 8.310 nan 0.000 0.499 346 T N 3.614 118.189 114.554 0.035 0.000 2.624 346 T HA -0.207 4.146 4.350 0.006 0.000 0.268 346 T C 1.640 176.366 174.700 0.043 0.000 1.041 346 T CA 1.737 63.858 62.100 0.035 0.000 1.159 346 T CB -0.326 68.555 68.868 0.022 0.000 0.863 346 T HN 0.685 nan 8.240 nan 0.000 0.434 347 E N 0.364 120.592 120.200 0.047 0.000 2.110 347 E HA -0.126 4.228 4.350 0.006 0.000 0.193 347 E C 2.522 179.170 176.600 0.081 0.000 0.988 347 E CA 0.755 57.189 56.400 0.057 0.000 0.804 347 E CB -0.035 29.700 29.700 0.057 0.000 0.745 347 E HN 0.426 nan 8.360 nan 0.000 0.458 348 E N 0.411 120.675 120.200 0.107 0.000 2.077 348 E HA -0.133 4.221 4.350 0.006 0.000 0.193 348 E C 2.291 178.961 176.600 0.116 0.000 0.989 348 E CA 0.750 57.246 56.400 0.161 0.000 0.800 348 E CB -0.162 29.664 29.700 0.210 0.000 0.746 348 E HN 0.143 nan 8.360 nan 0.000 0.452 349 V N 1.432 121.395 119.914 0.081 0.000 2.453 349 V HA -0.180 3.944 4.120 0.006 0.000 0.247 349 V C 2.102 178.170 176.094 -0.043 0.000 1.048 349 V CA 1.484 63.802 62.300 0.031 0.000 1.049 349 V CB -0.427 31.433 31.823 0.061 0.000 0.672 349 V HN 0.217 nan 8.190 nan 0.000 0.457 350 E N 0.128 120.323 120.200 -0.008 0.000 2.150 350 E HA -0.246 4.108 4.350 0.006 0.000 0.193 350 E C 2.225 178.807 176.600 -0.030 0.000 0.985 350 E CA 1.100 57.488 56.400 -0.019 0.000 0.814 350 E CB -0.091 29.615 29.700 0.010 0.000 0.752 350 E HN 0.544 nan 8.360 nan 0.000 0.466 351 K N 0.956 121.350 120.400 -0.009 0.000 2.057 351 K HA -0.117 4.207 4.320 0.006 0.000 0.206 351 K C 2.136 178.649 176.600 -0.145 0.000 1.050 351 K CA 0.947 57.244 56.287 0.018 0.000 0.935 351 K CB -0.055 32.505 32.500 0.099 0.000 0.715 351 K HN 0.017 nan 8.250 nan 0.000 0.439 352 V N 1.470 121.125 119.914 -0.433 0.000 2.548 352 V HA -0.162 3.962 4.120 0.006 0.000 0.249 352 V C 1.555 177.321 176.094 -0.547 0.000 1.055 352 V CA 1.769 63.503 62.300 -0.943 0.000 1.065 352 V CB -0.231 30.872 31.823 -1.200 0.000 0.681 352 V HN 0.375 nan 8.190 nan 0.000 0.462 353 E N -0.282 119.705 120.200 -0.355 0.000 2.204 353 E HA -0.264 4.089 4.350 0.006 0.000 0.195 353 E C 2.116 178.648 176.600 -0.114 0.000 0.990 353 E CA 1.323 57.569 56.400 -0.257 0.000 0.821 353 E CB -0.053 29.549 29.700 -0.164 0.000 0.750 353 E HN 0.629 nan 8.360 nan 0.000 0.477 354 K N 0.242 120.619 120.400 -0.039 0.000 1.984 354 K HA -0.174 4.150 4.320 0.006 0.000 0.209 354 K C 1.790 178.424 176.600 0.057 0.000 1.046 354 K CA 1.262 57.570 56.287 0.035 0.000 0.934 354 K CB -0.172 32.390 32.500 0.104 0.000 0.717 354 K HN 0.035 nan 8.250 nan 0.000 0.438 355 Y N 1.161 121.379 120.300 -0.137 0.000 2.315 355 Y HA -0.152 4.402 4.550 0.006 0.000 0.288 355 Y C 1.805 177.635 175.900 -0.117 0.000 1.154 355 Y CA 1.027 59.062 58.100 -0.108 0.000 1.229 355 Y CB -0.093 38.304 38.460 -0.106 0.000 0.980 355 Y HN 0.105 nan 8.280 nan 0.000 0.540 356 L N -1.387 119.828 121.223 -0.014 0.000 2.567 356 L HA 0.224 4.568 4.340 0.006 0.000 0.225 356 L C 1.568 178.484 176.870 0.077 0.000 1.119 356 L CA -0.084 54.741 54.840 -0.025 0.000 0.871 356 L CB -0.731 41.193 42.059 -0.225 0.000 1.036 356 L HN 0.064 nan 8.230 nan 0.000 0.459 357 A N 0.000 122.844 122.820 0.040 0.000 2.254 357 A HA 0.000 4.324 4.320 0.006 0.000 0.244 357 A CA 0.000 52.066 52.037 0.049 0.000 0.836 357 A CB 0.000 19.007 19.000 0.012 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486