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 3h55_1_A DATA FIRST_RESID 18 DATA SEQUENCE LDNGLLQTPP MGWLAWERFR cNINcDEDPK NcISEQLFME MADRMAQDGW DATA SEQUENCE RDMGYTYLNI DDcWIGGRDA SGRLMPDPKR FPHGIPFLAD YVHSLGLKLG DATA SEQUENCE IYADMGNFTc MGYPGTTLDK VVQDAQTFAE WKVDMLKLDG cFSTPEERAQ DATA SEQUENCE GYPKMAAALN ATGRPIAFSc SWPAYEGGLP PRVQYSLLAD IcNLWRNYDD DATA SEQUENCE IQDSWWSVLS ILNWFVEHQD ILQPVAGPGH WNDPDMLLIG NFGLSLEQSR DATA SEQUENCE AQMALWTVLA APLLMSTDLR TISAQNMDIL QNPLMIKINQ DPLGIQGRRI DATA SEQUENCE HKEKSLIEVY MRPLSNKASA LVFFSCRTDM PYRYHSSLGQ LNFTGSVIYE DATA SEQUENCE AQDVYSGDII SGLRDETNFT VIINPSGVVM WYLYPIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.973 176.870 0.171 0.000 1.165 18 L CA 0.000 54.971 54.840 0.218 0.000 0.813 18 L CB 0.000 42.218 42.059 0.264 0.000 0.961 19 D N 2.040 122.522 120.400 0.136 0.000 3.085 19 D HA 0.225 4.864 4.640 -0.002 0.000 0.243 19 D C 0.503 176.859 176.300 0.093 0.000 1.232 19 D CA 0.221 54.285 54.000 0.106 0.000 0.913 19 D CB 0.067 40.917 40.800 0.084 0.000 1.108 19 D HN 0.565 nan 8.370 nan 0.000 0.468 20 N N -0.330 118.433 118.700 0.105 0.000 2.214 20 N HA 0.145 4.884 4.740 -0.002 0.000 0.214 20 N C 1.380 176.943 175.510 0.089 0.000 1.132 20 N CA 0.165 53.271 53.050 0.094 0.000 0.856 20 N CB 0.322 38.874 38.487 0.108 0.000 1.020 20 N HN 0.121 nan 8.380 nan 0.000 0.509 21 G N -0.028 108.823 108.800 0.085 0.000 2.189 21 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.267 21 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.267 21 G C -0.318 174.639 174.900 0.096 0.000 0.975 21 G CA 0.628 45.775 45.100 0.078 0.000 0.644 21 G HN 0.368 nan 8.290 nan 0.000 0.537 22 L N -0.471 120.824 121.223 0.119 0.000 2.344 22 L HA 0.671 5.010 4.340 -0.002 0.000 0.272 22 L C 0.997 177.976 176.870 0.180 0.000 1.035 22 L CA -1.303 53.628 54.840 0.152 0.000 0.807 22 L CB 1.371 43.534 42.059 0.173 0.000 1.237 22 L HN 0.043 nan 8.230 nan 0.000 0.442 23 L N 2.256 123.611 121.223 0.221 0.000 3.601 23 L HA -0.217 4.122 4.340 -0.002 0.000 0.469 23 L C 1.291 178.389 176.870 0.380 0.000 1.294 23 L CA 0.525 55.550 54.840 0.308 0.000 0.829 23 L CB -1.468 40.806 42.059 0.358 0.000 1.628 23 L HN 0.721 nan 8.230 nan 0.000 0.868 24 Q N -1.041 118.910 119.800 0.251 0.000 2.291 24 Q HA 0.058 4.397 4.340 -0.002 0.000 0.205 24 Q C 1.215 177.448 176.000 0.388 0.000 0.970 24 Q CA 1.436 57.375 55.803 0.227 0.000 0.876 24 Q CB 0.081 28.896 28.738 0.128 0.000 0.935 24 Q HN 0.839 nan 8.270 nan 0.000 0.455 25 T N -2.547 112.195 114.554 0.312 0.000 2.930 25 T HA 0.573 4.922 4.350 -0.002 0.000 0.290 25 T C -2.852 171.715 174.700 -0.221 0.000 1.052 25 T CA -2.562 59.603 62.100 0.108 0.000 1.017 25 T CB 2.328 71.180 68.868 -0.028 0.000 1.137 25 T HN -0.280 nan 8.240 nan 0.000 0.511 26 P HA 0.223 nan 4.420 nan 0.000 0.266 26 P C -2.432 174.624 177.300 -0.407 0.000 1.195 26 P CA -1.040 61.386 63.100 -1.123 0.000 0.768 26 P CB -0.412 30.620 31.700 -1.112 0.000 0.838 27 P HA 0.120 nan 4.420 nan 0.000 0.271 27 P C -0.725 176.574 177.300 -0.003 0.000 1.220 27 P CA 0.550 63.638 63.100 -0.020 0.000 0.768 27 P CB 0.448 32.079 31.700 -0.114 0.000 0.848 28 M N 2.462 122.115 119.600 0.088 0.000 2.364 28 M HA 0.720 5.199 4.480 -0.002 0.000 0.334 28 M C 0.667 177.150 176.300 0.305 0.000 1.107 28 M CA 0.012 55.339 55.300 0.045 0.000 0.988 28 M CB 2.495 34.905 32.600 -0.317 0.000 1.673 28 M HN 0.566 nan 8.290 nan 0.000 0.441 29 G N 1.405 110.472 108.800 0.444 0.000 2.364 29 G HA2 0.397 4.356 3.960 -0.002 0.000 0.286 29 G HA3 0.397 4.356 3.960 -0.002 0.000 0.286 29 G C -2.930 172.242 174.900 0.454 0.000 1.241 29 G CA -0.705 44.695 45.100 0.500 0.000 0.887 29 G HN 0.742 nan 8.290 nan 0.000 0.484 30 W N 0.215 121.619 121.300 0.175 0.000 2.883 30 W HA 0.818 5.477 4.660 -0.002 0.000 0.335 30 W C -1.505 175.109 176.519 0.158 0.000 1.083 30 W CA -0.875 56.522 57.345 0.086 0.000 1.233 30 W CB 1.744 31.196 29.460 -0.013 0.000 1.412 30 W HN 0.475 nan 8.180 nan 0.000 0.490 31 L N 5.253 126.201 121.223 -0.458 0.000 2.386 31 L HA 0.553 4.892 4.340 -0.002 0.000 0.271 31 L C 0.876 177.190 176.870 -0.926 0.000 0.993 31 L CA -0.313 54.305 54.840 -0.370 0.000 0.819 31 L CB 2.335 44.333 42.059 -0.103 0.000 1.294 31 L HN 0.788 nan 8.230 nan 0.000 0.414 32 A N 4.729 127.240 122.820 -0.516 0.000 2.014 32 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 32 A C 1.720 179.297 177.584 -0.012 0.000 1.163 32 A CA 0.681 52.491 52.037 -0.378 0.000 0.652 32 A CB -0.414 18.734 19.000 0.246 0.000 0.808 32 A HN 0.992 nan 8.150 nan 0.000 0.449 33 W N 0.887 122.117 121.300 -0.117 0.000 2.352 33 W HA -0.170 4.488 4.660 -0.002 0.000 0.322 33 W C 2.002 178.494 176.519 -0.044 0.000 1.208 33 W CA 2.032 59.355 57.345 -0.037 0.000 1.286 33 W CB -0.217 29.225 29.460 -0.030 0.000 1.167 33 W HN 0.430 nan 8.180 nan 0.000 0.469 34 E N 0.861 120.980 120.200 -0.135 0.000 2.070 34 E HA -0.289 4.060 4.350 -0.002 0.000 0.197 34 E C 2.124 178.518 176.600 -0.344 0.000 1.004 34 E CA 1.862 58.120 56.400 -0.237 0.000 0.805 34 E CB -0.323 29.332 29.700 -0.076 0.000 0.744 34 E HN 0.128 nan 8.360 nan 0.000 0.451 35 R N -1.039 119.249 120.500 -0.353 0.000 2.100 35 R HA 0.014 4.353 4.340 -0.002 0.000 0.220 35 R C 1.848 177.741 176.300 -0.678 0.000 1.091 35 R CA 1.156 56.937 56.100 -0.531 0.000 0.986 35 R CB -0.371 29.510 30.300 -0.700 0.000 0.888 35 R HN 0.139 nan 8.270 nan 0.000 0.444 36 F N 0.235 120.061 119.950 -0.206 0.000 2.727 36 F HA 0.379 4.905 4.527 -0.002 0.000 0.302 36 F C 0.890 176.532 175.800 -0.262 0.000 1.107 36 F CA -0.370 57.536 58.000 -0.157 0.000 1.277 36 F CB 0.297 39.261 39.000 -0.060 0.000 1.079 36 F HN -0.190 nan 8.300 nan 0.000 0.594 37 R N -0.320 119.920 120.500 -0.435 0.000 3.726 37 R HA -0.345 3.994 4.340 -0.002 0.000 0.510 37 R C 0.635 176.745 176.300 -0.317 0.000 0.241 37 R CA 1.401 56.910 56.100 -0.984 0.000 1.592 37 R CB -1.898 27.925 30.300 -0.795 0.000 0.955 37 R HN 0.298 nan 8.270 nan 0.000 0.585 38 c N 2.983 121.507 118.600 -0.127 0.000 2.352 38 c HA 0.222 4.791 4.570 -0.002 0.000 0.321 38 c C 0.251 174.417 174.090 0.126 0.000 1.407 38 c CA -0.564 55.867 56.329 0.169 0.000 1.783 38 c CB -2.094 40.607 42.510 0.318 0.000 2.698 38 c HN 0.356 nan 8.230 nan 0.000 0.555 39 N N 1.825 120.577 118.700 0.087 0.000 2.402 39 N HA 0.182 4.921 4.740 -0.002 0.000 0.252 39 N C 0.603 176.175 175.510 0.102 0.000 1.118 39 N CA -0.088 53.013 53.050 0.084 0.000 0.945 39 N CB 0.295 38.828 38.487 0.078 0.000 1.147 39 N HN 0.711 nan 8.380 nan 0.000 0.495 40 I N -0.479 120.157 120.570 0.111 0.000 4.009 40 I HA 0.387 4.556 4.170 -0.002 0.000 0.331 40 I C 0.258 176.423 176.117 0.080 0.000 1.462 40 I CA -0.504 60.867 61.300 0.118 0.000 1.117 40 I CB -0.051 38.056 38.000 0.179 0.000 1.091 40 I HN 0.123 nan 8.210 nan 0.000 0.410 41 N N 1.607 120.342 118.700 0.059 0.000 2.968 41 N HA 0.162 4.901 4.740 -0.002 0.000 0.271 41 N C 0.673 176.196 175.510 0.022 0.000 1.174 41 N CA -0.109 52.965 53.050 0.039 0.000 1.096 41 N CB 0.202 38.708 38.487 0.032 0.000 1.403 41 N HN 0.381 nan 8.380 nan 0.000 0.522 42 c N 0.373 118.982 118.600 0.015 0.000 2.481 42 c HA 0.032 4.601 4.570 -0.002 0.000 0.275 42 c C 1.897 175.982 174.090 -0.009 0.000 1.419 42 c CA -0.123 56.202 56.329 -0.007 0.000 1.773 42 c CB -0.272 42.225 42.510 -0.022 0.000 1.862 42 c HN 0.586 nan 8.230 nan 0.000 0.530 43 D N 1.096 121.496 120.400 -0.000 0.000 2.084 43 D HA -0.104 4.535 4.640 -0.002 0.000 0.196 43 D C 2.085 178.384 176.300 -0.002 0.000 0.985 43 D CA 1.285 55.284 54.000 -0.002 0.000 0.826 43 D CB -0.349 40.452 40.800 0.002 0.000 0.978 43 D HN 0.582 nan 8.370 nan 0.000 0.456 44 E N -0.247 119.955 120.200 0.003 0.000 2.112 44 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 44 E C 0.192 176.794 176.600 0.003 0.000 0.979 44 E CA 0.615 57.017 56.400 0.003 0.000 0.814 44 E CB 0.351 30.054 29.700 0.005 0.000 0.762 44 E HN 0.005 nan 8.360 nan 0.000 0.460 45 D N -0.765 119.638 120.400 0.005 0.000 2.772 45 D HA 0.084 4.723 4.640 -0.002 0.000 0.326 45 D C -1.996 174.303 176.300 -0.002 0.000 1.207 45 D CA -1.881 52.124 54.000 0.008 0.000 0.777 45 D CB 0.745 41.557 40.800 0.021 0.000 1.169 45 D HN -0.101 nan 8.370 nan 0.000 0.506 46 P HA -0.111 nan 4.420 nan 0.000 0.222 46 P C 1.033 178.301 177.300 -0.054 0.000 1.147 46 P CA 0.650 63.729 63.100 -0.036 0.000 0.790 46 P CB 0.675 32.354 31.700 -0.034 0.000 0.780 47 K N -0.514 119.865 120.400 -0.035 0.000 2.305 47 K HA 0.065 4.384 4.320 -0.002 0.000 0.199 47 K C 1.381 177.946 176.600 -0.060 0.000 1.047 47 K CA 0.716 56.975 56.287 -0.046 0.000 0.976 47 K CB -0.112 32.381 32.500 -0.012 0.000 0.765 47 K HN 0.114 nan 8.250 nan 0.000 0.474 48 N N -0.601 118.092 118.700 -0.013 0.000 2.143 48 N HA 0.046 4.785 4.740 -0.002 0.000 0.222 48 N C -0.276 175.251 175.510 0.028 0.000 1.264 48 N CA -0.044 53.044 53.050 0.063 0.000 0.897 48 N CB 0.418 39.048 38.487 0.237 0.000 1.092 48 N HN 0.181 nan 8.380 nan 0.000 0.516 49 c N 0.717 119.295 118.600 -0.036 0.000 2.604 49 c HA 0.464 5.033 4.570 -0.002 0.000 0.396 49 c C 0.964 174.997 174.090 -0.095 0.000 1.282 49 c CA -1.269 55.047 56.329 -0.022 0.000 2.292 49 c CB -0.011 42.493 42.510 -0.011 0.000 2.633 49 c HN 0.095 nan 8.230 nan 0.000 0.620 50 I N 4.416 124.987 120.570 0.001 0.000 2.576 50 I HA 0.260 4.429 4.170 -0.002 0.000 0.288 50 I C 0.876 176.988 176.117 -0.008 0.000 1.126 50 I CA 1.396 62.735 61.300 0.065 0.000 1.362 50 I CB -1.186 36.985 38.000 0.285 0.000 1.419 50 I HN 1.081 nan 8.210 nan 0.000 0.533 51 S N 3.591 119.165 115.700 -0.211 0.000 2.587 51 S HA 0.296 4.765 4.470 -0.002 0.000 0.269 51 S C 0.652 174.958 174.600 -0.490 0.000 1.154 51 S CA -0.829 57.009 58.200 -0.604 0.000 0.824 51 S CB 1.935 64.918 63.200 -0.361 0.000 1.118 51 S HN 0.592 nan 8.310 nan 0.000 0.462 52 E N 0.742 120.516 120.200 -0.710 0.000 2.065 52 E HA -0.342 4.007 4.350 -0.002 0.000 0.201 52 E C 1.850 178.435 176.600 -0.024 0.000 1.016 52 E CA 2.089 58.413 56.400 -0.127 0.000 0.818 52 E CB -0.288 29.369 29.700 -0.071 0.000 0.749 52 E HN 0.713 nan 8.360 nan 0.000 0.453 53 Q N 0.082 119.805 119.800 -0.129 0.000 2.077 53 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 53 Q C 2.412 178.309 176.000 -0.172 0.000 0.989 53 Q CA 1.873 57.599 55.803 -0.127 0.000 0.853 53 Q CB -0.248 28.409 28.738 -0.135 0.000 0.907 53 Q HN 0.377 nan 8.270 nan 0.000 0.418 54 L N 0.046 121.105 121.223 -0.274 0.000 2.013 54 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 54 L C 1.969 178.554 176.870 -0.475 0.000 1.073 54 L CA 1.875 56.437 54.840 -0.463 0.000 0.753 54 L CB -0.648 40.995 42.059 -0.694 0.000 0.890 54 L HN 0.273 nan 8.230 nan 0.000 0.432 55 F N -1.041 118.823 119.950 -0.143 0.000 2.146 55 F HA -0.166 4.359 4.527 -0.002 0.000 0.298 55 F C 2.399 178.136 175.800 -0.106 0.000 1.096 55 F CA 1.507 59.448 58.000 -0.098 0.000 1.275 55 F CB -0.686 38.354 39.000 0.067 0.000 1.008 55 F HN 0.037 nan 8.300 nan 0.000 0.480 56 M N -0.321 119.323 119.600 0.072 0.000 2.117 56 M HA -0.217 4.261 4.480 -0.002 0.000 0.262 56 M C 2.062 178.369 176.300 0.011 0.000 1.065 56 M CA 1.731 57.038 55.300 0.012 0.000 1.114 56 M CB -0.539 31.927 32.600 -0.225 0.000 1.361 56 M HN 0.147 nan 8.290 nan 0.000 0.408 57 E N -0.182 119.961 120.200 -0.096 0.000 2.106 57 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 57 E C 2.078 178.571 176.600 -0.180 0.000 0.984 57 E CA 1.012 57.341 56.400 -0.118 0.000 0.806 57 E CB 0.030 29.638 29.700 -0.153 0.000 0.750 57 E HN 0.419 nan 8.360 nan 0.000 0.458 58 M N 0.177 119.585 119.600 -0.321 0.000 2.132 58 M HA -0.064 4.415 4.480 -0.002 0.000 0.263 58 M C 2.447 178.554 176.300 -0.323 0.000 1.065 58 M CA 1.070 56.060 55.300 -0.517 0.000 1.122 58 M CB -1.032 30.923 32.600 -1.075 0.000 1.365 58 M HN 0.089 nan 8.290 nan 0.000 0.411 59 A N 0.688 123.423 122.820 -0.141 0.000 1.883 59 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 59 A C 1.895 179.472 177.584 -0.012 0.000 1.186 59 A CA 2.053 54.076 52.037 -0.024 0.000 0.624 59 A CB -0.812 18.254 19.000 0.110 0.000 0.822 59 A HN 0.402 nan 8.150 nan 0.000 0.444 60 D N -0.422 119.994 120.400 0.027 0.000 2.116 60 D HA -0.160 4.479 4.640 -0.002 0.000 0.193 60 D C 2.185 178.493 176.300 0.014 0.000 0.998 60 D CA 1.196 55.213 54.000 0.028 0.000 0.836 60 D CB -0.334 40.495 40.800 0.048 0.000 0.951 60 D HN 0.328 nan 8.370 nan 0.000 0.449 61 R N 0.051 120.540 120.500 -0.017 0.000 2.081 61 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 61 R C 2.484 178.886 176.300 0.171 0.000 1.131 61 R CA 0.587 56.713 56.100 0.043 0.000 0.960 61 R CB -0.598 29.682 30.300 -0.033 0.000 0.856 61 R HN 0.340 nan 8.270 nan 0.000 0.436 62 M N 0.200 119.836 119.600 0.059 0.000 2.108 62 M HA -0.129 4.350 4.480 -0.002 0.000 0.261 62 M C 2.429 178.850 176.300 0.200 0.000 1.066 62 M CA 1.970 57.376 55.300 0.177 0.000 1.107 62 M CB -0.360 32.261 32.600 0.035 0.000 1.356 62 M HN 0.174 nan 8.290 nan 0.000 0.406 63 A N -0.500 122.373 122.820 0.089 0.000 1.970 63 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 63 A C 1.954 179.564 177.584 0.044 0.000 1.170 63 A CA 1.192 53.256 52.037 0.045 0.000 0.645 63 A CB -0.341 18.651 19.000 -0.014 0.000 0.816 63 A HN 0.550 nan 8.150 nan 0.000 0.447 64 Q N -0.921 118.912 119.800 0.056 0.000 2.339 64 Q HA -0.005 4.334 4.340 -0.002 0.000 0.205 64 Q C 0.115 176.127 176.000 0.019 0.000 0.925 64 Q CA 0.785 56.606 55.803 0.030 0.000 0.898 64 Q CB 0.320 29.074 28.738 0.027 0.000 1.013 64 Q HN 0.452 nan 8.270 nan 0.000 0.504 65 D N -0.917 119.517 120.400 0.056 0.000 2.427 65 D HA 0.183 4.822 4.640 -0.002 0.000 0.224 65 D C 0.712 176.828 176.300 -0.307 0.000 1.157 65 D CA 0.508 54.476 54.000 -0.053 0.000 0.828 65 D CB 0.864 41.713 40.800 0.082 0.000 0.974 65 D HN 0.338 nan 8.370 nan 0.000 0.498 66 G N 0.214 108.905 108.800 -0.182 0.000 2.217 66 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.246 66 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.246 66 G C 1.120 175.926 174.900 -0.157 0.000 0.990 66 G CA 0.179 45.149 45.100 -0.218 0.000 0.627 66 G HN 0.347 nan 8.290 nan 0.000 0.522 67 W N 0.471 121.793 121.300 0.036 0.000 2.332 67 W HA 0.027 4.687 4.660 -0.002 0.000 0.321 67 W C 2.773 179.403 176.519 0.186 0.000 1.219 67 W CA 1.773 59.176 57.345 0.097 0.000 1.277 67 W CB -0.470 28.989 29.460 -0.001 0.000 1.161 67 W HN 0.309 nan 8.180 nan 0.000 0.476 68 R N 0.700 121.398 120.500 0.331 0.000 2.091 68 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 68 R C 1.534 177.912 176.300 0.128 0.000 1.136 68 R CA 2.214 58.435 56.100 0.201 0.000 0.959 68 R CB -0.651 29.718 30.300 0.115 0.000 0.856 68 R HN 0.098 nan 8.270 nan 0.000 0.437 69 D N 0.007 120.459 120.400 0.087 0.000 2.218 69 D HA -0.149 4.490 4.640 -0.002 0.000 0.204 69 D C 1.609 177.932 176.300 0.038 0.000 0.976 69 D CA 0.978 55.000 54.000 0.036 0.000 0.853 69 D CB 0.023 40.823 40.800 0.001 0.000 0.939 69 D HN 0.248 nan 8.370 nan 0.000 0.481 70 M N -1.220 118.434 119.600 0.091 0.000 2.541 70 M HA 0.190 4.669 4.480 -0.002 0.000 0.252 70 M C 1.441 177.762 176.300 0.035 0.000 1.125 70 M CA 0.474 55.825 55.300 0.084 0.000 1.091 70 M CB 0.207 32.905 32.600 0.163 0.000 1.420 70 M HN 0.182 nan 8.290 nan 0.000 0.486 71 G N -0.775 108.058 108.800 0.055 0.000 2.260 71 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.179 71 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.179 71 G C -0.324 174.548 174.900 -0.047 0.000 1.002 71 G CA -0.675 44.396 45.100 -0.048 0.000 0.677 71 G HN 0.404 nan 8.290 nan 0.000 0.486 72 Y N 2.694 123.088 120.300 0.157 0.000 2.624 72 Y HA 0.397 4.946 4.550 -0.002 0.000 0.354 72 Y C 1.911 177.898 175.900 0.144 0.000 1.051 72 Y CA 0.907 59.122 58.100 0.193 0.000 1.377 72 Y CB 0.827 39.458 38.460 0.285 0.000 1.168 72 Y HN 0.223 nan 8.280 nan 0.000 0.525 73 T N -1.652 113.015 114.554 0.187 0.000 2.955 73 T HA 0.162 4.511 4.350 -0.002 0.000 0.251 73 T C -0.116 174.564 174.700 -0.033 0.000 1.002 73 T CA -0.055 62.056 62.100 0.018 0.000 0.970 73 T CB -0.140 68.638 68.868 -0.150 0.000 1.091 73 T HN 0.203 nan 8.240 nan 0.000 0.495 74 Y N 1.319 121.724 120.300 0.176 0.000 2.316 74 Y HA 0.620 5.169 4.550 -0.002 0.000 0.331 74 Y C -0.232 175.809 175.900 0.235 0.000 1.083 74 Y CA -1.659 56.548 58.100 0.178 0.000 1.206 74 Y CB 1.163 39.718 38.460 0.160 0.000 1.195 74 Y HN 0.104 nan 8.280 nan 0.000 0.497 75 L N 5.372 126.820 121.223 0.375 0.000 2.318 75 L HA 0.510 4.849 4.340 -0.002 0.000 0.277 75 L C -1.408 175.693 176.870 0.384 0.000 1.008 75 L CA -0.369 54.719 54.840 0.413 0.000 0.846 75 L CB 0.156 42.383 42.059 0.281 0.000 1.220 75 L HN 0.546 nan 8.230 nan 0.000 0.423 76 N N 5.556 124.524 118.700 0.447 0.000 2.408 76 N HA 0.493 5.232 4.740 -0.002 0.000 0.280 76 N C -0.649 175.038 175.510 0.295 0.000 1.002 76 N CA -0.278 52.931 53.050 0.265 0.000 0.907 76 N CB 1.945 40.549 38.487 0.195 0.000 1.161 76 N HN 0.480 nan 8.380 nan 0.000 0.488 77 I N 0.881 121.471 120.570 0.032 0.000 2.474 77 I HA 0.112 4.281 4.170 -0.002 0.000 0.287 77 I C 1.119 177.331 176.117 0.159 0.000 1.048 77 I CA 0.063 61.349 61.300 -0.023 0.000 1.383 77 I CB 0.666 38.344 38.000 -0.537 0.000 1.412 77 I HN 0.423 nan 8.210 nan 0.000 0.531 78 D N 3.489 124.056 120.400 0.278 0.000 2.494 78 D HA 0.109 4.748 4.640 -0.002 0.000 0.256 78 D C -0.504 175.736 176.300 -0.100 0.000 1.197 78 D CA -0.458 53.592 54.000 0.084 0.000 1.096 78 D CB 1.021 41.898 40.800 0.128 0.000 1.191 78 D HN 0.422 nan 8.370 nan 0.000 0.608 79 D N -0.984 119.027 120.400 -0.648 0.000 2.361 79 D HA 0.056 4.695 4.640 -0.002 0.000 0.239 79 D C 0.277 176.513 176.300 -0.106 0.000 1.200 79 D CA 0.174 53.802 54.000 -0.620 0.000 0.915 79 D CB 0.410 40.769 40.800 -0.735 0.000 1.170 79 D HN 0.562 nan 8.370 nan 0.000 0.444 80 c N 0.759 119.110 118.600 -0.414 0.000 4.657 80 c HA -0.113 4.456 4.570 -0.002 0.000 0.259 80 c C 1.619 175.521 174.090 -0.313 0.000 1.235 80 c CA 0.047 55.906 56.329 -0.782 0.000 1.733 80 c CB -2.535 39.847 42.510 -0.213 0.000 1.495 80 c HN 0.806 nan 8.230 nan 0.000 0.704 81 W N 0.517 121.710 121.300 -0.179 0.000 2.812 81 W HA 0.479 5.138 4.660 -0.002 0.000 0.263 81 W C 0.531 177.012 176.519 -0.064 0.000 1.284 81 W CA -0.080 57.229 57.345 -0.061 0.000 1.430 81 W CB -0.569 28.738 29.460 -0.255 0.000 1.088 81 W HN 0.358 nan 8.180 nan 0.000 0.623 82 I N 2.146 122.272 120.570 -0.740 0.000 2.529 82 I HA 0.206 4.374 4.170 -0.002 0.000 0.284 82 I C 1.705 177.806 176.117 -0.027 0.000 1.082 82 I CA 0.685 61.587 61.300 -0.664 0.000 1.406 82 I CB 1.259 38.835 38.000 -0.707 0.000 1.405 82 I HN 0.024 nan 8.210 nan 0.000 0.548 83 G N 3.394 112.207 108.800 0.022 0.000 2.709 83 G HA2 0.553 4.512 3.960 -0.002 0.000 0.208 83 G HA3 0.553 4.512 3.960 -0.002 0.000 0.208 83 G C 0.487 175.433 174.900 0.077 0.000 1.129 83 G CA 0.576 45.745 45.100 0.114 0.000 0.793 83 G HN 0.956 nan 8.290 nan 0.000 0.524 84 G N -0.772 108.054 108.800 0.042 0.000 2.350 84 G HA2 0.373 4.332 3.960 -0.002 0.000 0.276 84 G HA3 0.373 4.332 3.960 -0.002 0.000 0.276 84 G C -1.662 173.256 174.900 0.030 0.000 1.313 84 G CA -1.078 44.041 45.100 0.031 0.000 0.903 84 G HN 0.320 nan 8.290 nan 0.000 0.490 85 R N 0.444 120.957 120.500 0.022 0.000 2.670 85 R HA 0.521 4.860 4.340 -0.002 0.000 0.289 85 R C -0.614 175.701 176.300 0.025 0.000 0.965 85 R CA -0.698 55.413 56.100 0.019 0.000 0.899 85 R CB 1.963 32.256 30.300 -0.012 0.000 1.173 85 R HN 0.810 nan 8.270 nan 0.000 0.456 86 D N 1.426 121.846 120.400 0.034 0.000 2.440 86 D HA 0.105 4.744 4.640 -0.002 0.000 0.269 86 D C 0.884 177.192 176.300 0.012 0.000 1.249 86 D CA -0.389 53.630 54.000 0.032 0.000 1.055 86 D CB 0.360 41.190 40.800 0.049 0.000 1.104 86 D HN 0.422 nan 8.370 nan 0.000 0.561 87 A N -0.588 122.239 122.820 0.012 0.000 2.070 87 A HA -0.085 4.234 4.320 -0.002 0.000 0.220 87 A C 2.000 179.580 177.584 -0.006 0.000 1.159 87 A CA 1.390 53.428 52.037 0.002 0.000 0.656 87 A CB -0.680 18.323 19.000 0.005 0.000 0.800 87 A HN 0.423 nan 8.150 nan 0.000 0.453 88 S N -1.814 113.882 115.700 -0.006 0.000 2.575 88 S HA 0.372 4.841 4.470 -0.002 0.000 0.215 88 S C 1.365 175.945 174.600 -0.033 0.000 0.966 88 S CA 0.691 58.880 58.200 -0.018 0.000 0.911 88 S CB 0.114 63.305 63.200 -0.016 0.000 0.780 88 S HN 1.528 nan 8.310 nan 0.000 0.514 89 G N 2.045 110.828 108.800 -0.029 0.000 2.159 89 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 89 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 89 G C 0.070 174.938 174.900 -0.055 0.000 0.977 89 G CA -0.275 44.799 45.100 -0.045 0.000 0.652 89 G HN 0.430 nan 8.290 nan 0.000 0.531 90 R N -0.447 120.032 120.500 -0.035 0.000 2.491 90 R HA 0.398 4.737 4.340 -0.002 0.000 0.283 90 R C 0.430 176.738 176.300 0.014 0.000 1.072 90 R CA -0.740 55.336 56.100 -0.039 0.000 1.048 90 R CB 0.534 30.834 30.300 -0.000 0.000 0.983 90 R HN 0.152 nan 8.270 nan 0.000 0.450 91 L N 4.044 125.263 121.223 -0.006 0.000 2.453 91 L HA 0.152 4.491 4.340 -0.002 0.000 0.272 91 L C -0.121 176.966 176.870 0.361 0.000 1.182 91 L CA 1.179 56.089 54.840 0.116 0.000 0.858 91 L CB 0.629 42.745 42.059 0.095 0.000 1.120 91 L HN 0.561 nan 8.230 nan 0.000 0.474 92 M N 6.768 126.545 119.600 0.295 0.000 2.464 92 M HA 0.480 4.959 4.480 -0.002 0.000 0.308 92 M C -2.330 174.146 176.300 0.293 0.000 1.127 92 M CA -1.750 53.750 55.300 0.335 0.000 0.913 92 M CB 2.264 34.980 32.600 0.194 0.000 1.689 92 M HN 0.382 nan 8.290 nan 0.000 0.445 93 P HA -0.000 nan 4.420 nan 0.000 0.274 93 P C -1.012 176.421 177.300 0.222 0.000 1.256 93 P CA -0.190 63.083 63.100 0.289 0.000 0.795 93 P CB 0.466 32.221 31.700 0.092 0.000 1.038 94 D N 1.333 121.913 120.400 0.300 0.000 2.401 94 D HA 0.002 4.641 4.640 -0.002 0.000 0.254 94 D C -1.190 175.285 176.300 0.291 0.000 1.192 94 D CA -1.438 52.745 54.000 0.305 0.000 0.885 94 D CB 0.725 41.747 40.800 0.369 0.000 1.147 94 D HN 0.148 nan 8.370 nan 0.000 0.478 95 P HA -0.118 nan 4.420 nan 0.000 0.218 95 P C 0.951 178.293 177.300 0.070 0.000 1.149 95 P CA 0.992 64.157 63.100 0.108 0.000 0.817 95 P CB 0.458 32.199 31.700 0.067 0.000 0.785 96 K N -0.286 120.159 120.400 0.075 0.000 2.116 96 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 96 K C 2.388 178.987 176.600 -0.002 0.000 1.052 96 K CA 0.829 57.130 56.287 0.024 0.000 0.952 96 K CB -0.005 32.512 32.500 0.029 0.000 0.729 96 K HN 0.050 nan 8.250 nan 0.000 0.446 97 R N -0.599 119.930 120.500 0.048 0.000 2.210 97 R HA 0.087 4.426 4.340 -0.002 0.000 0.203 97 R C 0.056 176.142 176.300 -0.357 0.000 1.010 97 R CA 0.514 56.549 56.100 -0.109 0.000 1.008 97 R CB 0.375 30.661 30.300 -0.024 0.000 0.923 97 R HN 0.023 nan 8.270 nan 0.000 0.469 98 F N 1.055 121.037 119.950 0.054 0.000 2.523 98 F HA 0.301 4.827 4.527 -0.002 0.000 0.322 98 F C -1.668 174.095 175.800 -0.061 0.000 1.361 98 F CA -2.186 55.832 58.000 0.030 0.000 1.151 98 F CB 1.563 40.610 39.000 0.078 0.000 1.391 98 F HN -0.150 nan 8.300 nan 0.000 0.566 99 P HA -0.154 nan 4.420 nan 0.000 0.220 99 P C 0.842 177.935 177.300 -0.346 0.000 1.148 99 P CA 1.732 64.694 63.100 -0.231 0.000 0.803 99 P CB 0.137 31.610 31.700 -0.378 0.000 0.782 100 H N -1.273 117.657 119.070 -0.234 0.000 2.563 100 H HA 0.348 4.903 4.556 -0.002 0.000 0.264 100 H C 1.253 176.502 175.328 -0.131 0.000 0.957 100 H CA 0.689 56.532 56.048 -0.342 0.000 1.173 100 H CB -0.084 29.049 29.762 -1.047 0.000 1.420 100 H HN 0.215 nan 8.280 nan 0.000 0.551 101 G N 0.277 109.103 108.800 0.044 0.000 2.712 101 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.683 101 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.683 101 G C 0.417 175.254 174.900 -0.105 0.000 1.320 101 G CA -0.239 44.832 45.100 -0.048 0.000 0.847 101 G HN 0.082 nan 8.290 nan 0.000 0.553 102 I N 0.819 121.089 120.570 -0.500 0.000 2.286 102 I HA -0.010 4.159 4.170 -0.002 0.000 0.245 102 I C 0.316 176.217 176.117 -0.361 0.000 1.104 102 I CA 1.620 62.564 61.300 -0.594 0.000 1.397 102 I CB -2.351 34.952 38.000 -1.162 0.000 1.072 102 I HN 0.315 nan 8.210 nan 0.000 0.417 103 P HA -0.232 nan 4.420 nan 0.000 0.216 103 P C 2.034 179.334 177.300 -0.001 0.000 1.153 103 P CA 1.470 64.514 63.100 -0.093 0.000 0.858 103 P CB -0.260 31.433 31.700 -0.013 0.000 0.789 104 F N 0.133 120.030 119.950 -0.087 0.000 2.091 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 1.962 177.743 175.800 -0.032 0.000 1.103 104 F CA 1.376 59.350 58.000 -0.043 0.000 1.228 104 F CB -0.966 38.023 39.000 -0.019 0.000 0.984 104 F HN -0.213 nan 8.300 nan 0.000 0.477 105 L N 0.714 121.981 121.223 0.073 0.000 2.056 105 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 105 L C 2.548 179.329 176.870 -0.149 0.000 1.078 105 L CA 1.956 56.784 54.840 -0.021 0.000 0.749 105 L CB -1.502 40.605 42.059 0.079 0.000 0.901 105 L HN 0.229 nan 8.230 nan 0.000 0.433 106 A N -0.740 121.959 122.820 -0.201 0.000 1.883 106 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 106 A C 1.999 179.261 177.584 -0.538 0.000 1.186 106 A CA 1.956 53.766 52.037 -0.378 0.000 0.624 106 A CB -0.852 18.009 19.000 -0.231 0.000 0.822 106 A HN 0.507 nan 8.150 nan 0.000 0.444 107 D N -1.748 118.493 120.400 -0.266 0.000 2.144 107 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 107 D C 1.677 177.865 176.300 -0.186 0.000 0.984 107 D CA 1.524 55.429 54.000 -0.159 0.000 0.834 107 D CB -0.463 40.285 40.800 -0.087 0.000 0.955 107 D HN 0.604 nan 8.370 nan 0.000 0.465 108 Y N 1.512 121.569 120.300 -0.406 0.000 2.145 108 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 108 Y C 2.290 178.055 175.900 -0.224 0.000 1.145 108 Y CA 1.111 58.986 58.100 -0.375 0.000 1.148 108 Y CB -0.335 37.804 38.460 -0.534 0.000 0.981 108 Y HN -0.215 nan 8.280 nan 0.000 0.507 109 V N 0.027 119.840 119.914 -0.168 0.000 2.343 109 V HA -0.346 3.773 4.120 -0.002 0.000 0.247 109 V C 2.066 178.093 176.094 -0.111 0.000 1.051 109 V CA 2.470 64.679 62.300 -0.151 0.000 1.036 109 V CB -0.826 30.939 31.823 -0.097 0.000 0.654 109 V HN 0.541 nan 8.190 nan 0.000 0.451 110 H N 0.236 119.242 119.070 -0.106 0.000 2.421 110 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 110 H C 2.478 177.729 175.328 -0.129 0.000 1.087 110 H CA 1.306 57.296 56.048 -0.096 0.000 1.330 110 H CB -0.022 29.703 29.762 -0.061 0.000 1.388 110 H HN 0.586 nan 8.280 nan 0.000 0.526 111 S N 0.881 116.535 115.700 -0.076 0.000 2.447 111 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 111 S C 1.631 176.125 174.600 -0.176 0.000 1.006 111 S CA 0.749 58.864 58.200 -0.141 0.000 0.957 111 S CB -0.251 62.822 63.200 -0.211 0.000 0.773 111 S HN 0.358 nan 8.310 nan 0.000 0.507 112 L N 0.897 121.993 121.223 -0.212 0.000 2.653 112 L HA 0.391 4.730 4.340 -0.002 0.000 0.231 112 L C 1.571 178.389 176.870 -0.086 0.000 1.153 112 L CA 0.182 54.917 54.840 -0.175 0.000 0.933 112 L CB -0.425 41.491 42.059 -0.238 0.000 1.175 112 L HN 0.545 nan 8.230 nan 0.000 0.473 113 G N 0.753 109.519 108.800 -0.057 0.000 2.147 113 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 113 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 113 G C -0.044 174.842 174.900 -0.024 0.000 1.005 113 G CA 0.151 45.230 45.100 -0.035 0.000 0.713 113 G HN 0.264 nan 8.290 nan 0.000 0.515 114 L N -1.378 119.844 121.223 -0.002 0.000 2.298 114 L HA 0.768 5.107 4.340 -0.002 0.000 0.268 114 L C 0.539 177.447 176.870 0.063 0.000 1.010 114 L CA -1.231 53.612 54.840 0.005 0.000 0.812 114 L CB 1.564 43.632 42.059 0.015 0.000 1.331 114 L HN 0.003 nan 8.230 nan 0.000 0.450 115 K N 0.816 121.213 120.400 -0.005 0.000 2.267 115 K HA 0.643 4.962 4.320 -0.002 0.000 0.246 115 K C -1.513 175.172 176.600 0.143 0.000 0.954 115 K CA -0.801 55.519 56.287 0.055 0.000 0.824 115 K CB 2.554 34.892 32.500 -0.269 0.000 1.167 115 K HN 0.200 nan 8.250 nan 0.000 0.431 116 L N 0.766 122.100 121.223 0.186 0.000 2.322 116 L HA 0.581 4.920 4.340 -0.002 0.000 0.281 116 L C -0.464 176.496 176.870 0.150 0.000 1.014 116 L CA 0.082 54.990 54.840 0.113 0.000 0.815 116 L CB 1.689 43.721 42.059 -0.045 0.000 1.247 116 L HN 0.720 nan 8.230 nan 0.000 0.421 117 G N 4.785 113.660 108.800 0.124 0.000 2.432 117 G HA2 0.665 4.623 3.960 -0.002 0.000 0.331 117 G HA3 0.665 4.623 3.960 -0.002 0.000 0.331 117 G C -1.397 173.448 174.900 -0.092 0.000 1.170 117 G CA -0.445 44.691 45.100 0.059 0.000 0.943 117 G HN 0.737 nan 8.290 nan 0.000 0.483 118 I N -0.492 119.978 120.570 -0.168 0.000 3.239 118 I HA 0.728 4.897 4.170 -0.002 0.000 0.314 118 I C -1.764 174.296 176.117 -0.094 0.000 1.126 118 I CA -1.539 59.579 61.300 -0.304 0.000 0.973 118 I CB 2.701 40.342 38.000 -0.599 0.000 1.252 118 I HN 0.542 nan 8.210 nan 0.000 0.463 119 Y N 3.325 123.586 120.300 -0.066 0.000 2.442 119 Y HA 0.814 5.363 4.550 -0.002 0.000 0.344 119 Y C -0.960 175.154 175.900 0.356 0.000 0.976 119 Y CA -0.377 57.820 58.100 0.162 0.000 1.040 119 Y CB 1.677 40.275 38.460 0.230 0.000 1.228 119 Y HN 0.657 nan 8.280 nan 0.000 0.451 120 A N 4.119 126.787 122.820 -0.254 0.000 2.564 120 A HA 0.566 4.885 4.320 -0.002 0.000 0.288 120 A C -2.050 175.282 177.584 -0.420 0.000 1.164 120 A CA -0.711 51.272 52.037 -0.090 0.000 0.712 120 A CB 1.867 20.993 19.000 0.211 0.000 1.303 120 A HN 0.693 nan 8.150 nan 0.000 0.418 121 D N 0.778 121.076 120.400 -0.170 0.000 2.757 121 D HA 0.406 5.045 4.640 -0.002 0.000 0.249 121 D C -1.182 175.041 176.300 -0.129 0.000 1.168 121 D CA -0.435 53.471 54.000 -0.155 0.000 0.870 121 D CB 1.611 42.414 40.800 0.004 0.000 1.411 121 D HN 0.425 nan 8.370 nan 0.000 0.525 122 M N 4.022 123.497 119.600 -0.209 0.000 2.821 122 M HA 0.400 4.879 4.480 -0.002 0.000 0.305 122 M C -0.100 176.094 176.300 -0.178 0.000 1.466 122 M CA 0.295 55.434 55.300 -0.269 0.000 1.526 122 M CB -0.610 31.667 32.600 -0.538 0.000 1.321 122 M HN 0.545 nan 8.290 nan 0.000 0.492 123 G N 2.871 111.596 108.800 -0.125 0.000 2.343 123 G HA2 0.002 3.961 3.960 -0.002 0.000 0.289 123 G HA3 0.002 3.961 3.960 -0.002 0.000 0.289 123 G C -0.194 174.640 174.900 -0.110 0.000 1.295 123 G CA -0.783 44.276 45.100 -0.068 0.000 0.869 123 G HN 0.369 nan 8.290 nan 0.000 0.522 124 N N -0.896 117.726 118.700 -0.130 0.000 2.188 124 N HA 0.155 4.894 4.740 -0.002 0.000 0.184 124 N C 0.148 175.120 175.510 -0.897 0.000 1.018 124 N CA 1.275 54.011 53.050 -0.524 0.000 0.858 124 N CB -0.236 37.907 38.487 -0.573 0.000 0.989 124 N HN 0.361 nan 8.380 nan 0.000 0.426 125 F N -1.400 118.544 119.950 -0.009 0.000 2.643 125 F HA 0.273 4.798 4.527 -0.002 0.000 0.314 125 F C 0.588 176.517 175.800 0.215 0.000 1.096 125 F CA -1.398 56.585 58.000 -0.028 0.000 0.953 125 F CB 0.954 39.730 39.000 -0.373 0.000 1.345 125 F HN -0.306 nan 8.300 nan 0.000 0.468 126 T N -2.682 112.133 114.554 0.436 0.000 2.748 126 T HA 0.064 4.413 4.350 -0.002 0.000 0.304 126 T C 1.025 176.058 174.700 0.555 0.000 1.041 126 T CA -0.554 61.825 62.100 0.465 0.000 1.033 126 T CB 0.729 69.901 68.868 0.507 0.000 0.995 126 T HN 0.757 nan 8.240 nan 0.000 0.536 127 c N 0.744 119.617 118.600 0.454 0.000 2.410 127 c HA -0.017 4.552 4.570 -0.002 0.000 0.281 127 c C 2.572 176.901 174.090 0.398 0.000 1.318 127 c CA 0.173 56.736 56.329 0.391 0.000 1.776 127 c CB -1.294 41.342 42.510 0.210 0.000 1.942 127 c HN 0.748 nan 8.230 nan 0.000 0.508 128 M N 0.008 119.826 119.600 0.364 0.000 2.563 128 M HA 0.160 4.639 4.480 -0.002 0.000 0.231 128 M C 1.700 178.192 176.300 0.319 0.000 1.136 128 M CA 0.907 56.435 55.300 0.380 0.000 1.026 128 M CB -1.103 31.766 32.600 0.448 0.000 1.597 128 M HN 0.577 nan 8.290 nan 0.000 0.495 129 G N 0.112 109.069 108.800 0.263 0.000 2.141 129 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.231 129 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.231 129 G C -0.187 174.663 174.900 -0.084 0.000 0.984 129 G CA -0.341 44.703 45.100 -0.093 0.000 0.660 129 G HN 0.446 nan 8.290 nan 0.000 0.525 130 Y N 0.488 120.855 120.300 0.112 0.000 2.300 130 Y HA 0.453 5.002 4.550 -0.002 0.000 0.328 130 Y C -1.556 174.438 175.900 0.155 0.000 1.270 130 Y CA -1.961 56.193 58.100 0.091 0.000 1.352 130 Y CB 0.566 39.037 38.460 0.018 0.000 1.286 130 Y HN -0.043 nan 8.280 nan 0.000 0.536 131 P HA -0.067 nan 4.420 nan 0.000 0.260 131 P C -0.097 177.225 177.300 0.036 0.000 1.172 131 P CA 0.432 63.584 63.100 0.087 0.000 0.760 131 P CB 0.280 31.990 31.700 0.016 0.000 0.773 132 G N 2.249 111.001 108.800 -0.080 0.000 2.477 132 G HA2 0.368 4.327 3.960 -0.002 0.000 0.304 132 G HA3 0.368 4.327 3.960 -0.002 0.000 0.304 132 G C -0.540 174.298 174.900 -0.103 0.000 1.175 132 G CA -0.380 44.672 45.100 -0.080 0.000 0.907 132 G HN 0.303 nan 8.290 nan 0.000 0.509 133 T N 1.527 116.033 114.554 -0.081 0.000 3.151 133 T HA 0.382 4.731 4.350 -0.002 0.000 0.332 133 T C 0.975 175.593 174.700 -0.136 0.000 1.245 133 T CA -0.290 61.752 62.100 -0.098 0.000 1.019 133 T CB -0.204 68.628 68.868 -0.061 0.000 1.109 133 T HN 0.781 nan 8.240 nan 0.000 0.621 134 T N 0.878 115.343 114.554 -0.148 0.000 2.788 134 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 134 T C 1.784 176.400 174.700 -0.140 0.000 1.007 134 T CA -0.897 61.113 62.100 -0.150 0.000 1.005 134 T CB 0.621 69.396 68.868 -0.154 0.000 1.012 134 T HN 0.298 nan 8.240 nan 0.000 0.530 135 L N 0.875 122.019 121.223 -0.131 0.000 2.051 135 L HA -0.147 4.192 4.340 -0.002 0.000 0.214 135 L C 2.546 179.348 176.870 -0.113 0.000 1.076 135 L CA 2.060 56.826 54.840 -0.123 0.000 0.758 135 L CB -0.721 41.274 42.059 -0.107 0.000 0.890 135 L HN 0.861 nan 8.230 nan 0.000 0.433 136 D N -1.033 119.304 120.400 -0.105 0.000 2.378 136 D HA -0.139 4.500 4.640 -0.002 0.000 0.227 136 D C 1.463 177.699 176.300 -0.107 0.000 1.012 136 D CA 0.719 54.661 54.000 -0.097 0.000 0.905 136 D CB -0.056 40.693 40.800 -0.085 0.000 0.895 136 D HN 0.226 nan 8.370 nan 0.000 0.532 137 K N 0.006 120.333 120.400 -0.122 0.000 2.373 137 K HA 0.169 4.488 4.320 -0.002 0.000 0.200 137 K C 1.915 178.423 176.600 -0.154 0.000 1.054 137 K CA -0.082 56.124 56.287 -0.136 0.000 1.065 137 K CB 0.727 33.146 32.500 -0.135 0.000 0.886 137 K HN 0.054 nan 8.250 nan 0.000 0.546 138 V N 1.266 121.093 119.914 -0.144 0.000 2.252 138 V HA -0.257 3.862 4.120 -0.002 0.000 0.249 138 V C 2.339 178.337 176.094 -0.160 0.000 1.056 138 V CA 1.808 64.018 62.300 -0.149 0.000 1.022 138 V CB -0.391 31.346 31.823 -0.144 0.000 0.641 138 V HN -0.042 nan 8.190 nan 0.000 0.445 139 V N -0.603 119.224 119.914 -0.145 0.000 2.270 139 V HA -0.335 3.784 4.120 -0.002 0.000 0.245 139 V C 2.397 178.385 176.094 -0.176 0.000 1.043 139 V CA 2.419 64.633 62.300 -0.142 0.000 1.014 139 V CB -0.682 31.073 31.823 -0.112 0.000 0.645 139 V HN 0.634 nan 8.190 nan 0.000 0.447 140 Q N -0.181 119.510 119.800 -0.182 0.000 2.061 140 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 140 Q C 1.892 177.688 176.000 -0.339 0.000 0.984 140 Q CA 2.357 58.029 55.803 -0.218 0.000 0.846 140 Q CB -0.141 28.486 28.738 -0.183 0.000 0.902 140 Q HN 0.644 nan 8.270 nan 0.000 0.421 141 D N -0.090 120.080 120.400 -0.385 0.000 2.144 141 D HA -0.093 4.546 4.640 -0.002 0.000 0.200 141 D C 1.719 177.516 176.300 -0.839 0.000 0.978 141 D CA 1.267 54.859 54.000 -0.679 0.000 0.833 141 D CB -0.347 40.142 40.800 -0.518 0.000 0.961 141 D HN 0.415 nan 8.370 nan 0.000 0.470 142 A N 0.795 123.381 122.820 -0.390 0.000 1.908 142 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 142 A C 2.117 179.570 177.584 -0.217 0.000 1.181 142 A CA 1.617 53.538 52.037 -0.192 0.000 0.627 142 A CB -0.693 18.226 19.000 -0.135 0.000 0.818 142 A HN 0.219 nan 8.150 nan 0.000 0.445 143 Q N -1.049 118.597 119.800 -0.255 0.000 2.124 143 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 143 Q C 2.200 178.016 176.000 -0.306 0.000 0.977 143 Q CA 1.888 57.561 55.803 -0.216 0.000 0.850 143 Q CB -0.373 28.257 28.738 -0.181 0.000 0.901 143 Q HN 0.684 nan 8.270 nan 0.000 0.429 144 T N 0.652 114.893 114.554 -0.522 0.000 2.708 144 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 144 T C 1.330 175.492 174.700 -0.898 0.000 1.037 144 T CA 1.169 62.776 62.100 -0.822 0.000 1.146 144 T CB -0.269 67.973 68.868 -1.044 0.000 0.865 144 T HN 0.150 nan 8.240 nan 0.000 0.435 145 F N 1.823 121.454 119.950 -0.532 0.000 2.134 145 F HA 0.066 4.593 4.527 -0.002 0.000 0.299 145 F C 2.675 178.423 175.800 -0.086 0.000 1.097 145 F CA 0.223 58.064 58.000 -0.265 0.000 1.264 145 F CB -1.403 37.522 39.000 -0.125 0.000 1.001 145 F HN 0.152 nan 8.300 nan 0.000 0.479 146 A N -0.224 122.637 122.820 0.068 0.000 1.898 146 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 146 A C 2.155 179.783 177.584 0.074 0.000 1.181 146 A CA 1.608 53.686 52.037 0.068 0.000 0.620 146 A CB -0.797 18.212 19.000 0.016 0.000 0.819 146 A HN 0.398 nan 8.150 nan 0.000 0.442 147 E N -1.190 119.011 120.200 0.003 0.000 2.110 147 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 147 E C 1.567 178.314 176.600 0.244 0.000 0.988 147 E CA 1.208 57.646 56.400 0.063 0.000 0.804 147 E CB -0.163 29.527 29.700 -0.017 0.000 0.745 147 E HN 0.845 nan 8.360 nan 0.000 0.458 148 W N 0.567 121.919 121.300 0.087 0.000 2.699 148 W HA 0.050 4.708 4.660 -0.002 0.000 0.249 148 W C 0.353 176.925 176.519 0.087 0.000 1.280 148 W CA 0.481 57.877 57.345 0.085 0.000 1.345 148 W CB -0.105 29.411 29.460 0.093 0.000 1.128 148 W HN 0.012 nan 8.180 nan 0.000 0.642 149 K N -1.020 119.570 120.400 0.316 0.000 3.251 149 K HA -0.168 4.151 4.320 -0.002 0.000 0.282 149 K C -0.038 176.744 176.600 0.302 0.000 1.201 149 K CA 0.089 56.545 56.287 0.280 0.000 0.827 149 K CB -2.052 30.634 32.500 0.310 0.000 1.286 149 K HN -0.177 nan 8.250 nan 0.000 0.503 150 V N 1.418 121.485 119.914 0.255 0.000 2.872 150 V HA -0.065 4.054 4.120 -0.002 0.000 0.307 150 V C 1.414 177.621 176.094 0.189 0.000 1.072 150 V CA 0.672 63.082 62.300 0.184 0.000 1.148 150 V CB 1.026 32.924 31.823 0.125 0.000 0.954 150 V HN 0.263 nan 8.190 nan 0.000 0.490 151 D N 2.448 122.972 120.400 0.207 0.000 2.449 151 D HA 0.231 4.870 4.640 -0.002 0.000 0.210 151 D C 0.189 176.649 176.300 0.266 0.000 1.094 151 D CA 0.420 54.569 54.000 0.248 0.000 0.846 151 D CB 1.129 42.109 40.800 0.300 0.000 1.003 151 D HN 0.476 nan 8.370 nan 0.000 0.504 152 M N 1.163 120.869 119.600 0.178 0.000 2.413 152 M HA 0.334 4.813 4.480 -0.002 0.000 0.287 152 M C -2.392 173.923 176.300 0.025 0.000 1.186 152 M CA -0.817 54.544 55.300 0.101 0.000 0.927 152 M CB 2.825 35.427 32.600 0.003 0.000 1.715 152 M HN -0.162 nan 8.290 nan 0.000 0.478 153 L N 4.102 125.367 121.223 0.070 0.000 2.356 153 L HA 0.610 4.949 4.340 -0.002 0.000 0.277 153 L C -1.345 175.621 176.870 0.160 0.000 0.996 153 L CA -0.127 54.737 54.840 0.040 0.000 0.822 153 L CB 1.738 43.822 42.059 0.041 0.000 1.256 153 L HN 0.754 nan 8.230 nan 0.000 0.413 154 K N 4.933 125.385 120.400 0.086 0.000 2.281 154 K HA 0.469 4.788 4.320 -0.002 0.000 0.272 154 K C -1.445 175.158 176.600 0.004 0.000 1.048 154 K CA -0.645 55.702 56.287 0.100 0.000 0.898 154 K CB 0.933 33.530 32.500 0.162 0.000 1.128 154 K HN 0.641 nan 8.250 nan 0.000 0.460 155 L N 5.056 126.330 121.223 0.086 0.000 2.283 155 L HA 0.303 4.642 4.340 -0.002 0.000 0.281 155 L C -0.535 176.371 176.870 0.060 0.000 1.033 155 L CA -0.222 54.632 54.840 0.023 0.000 0.848 155 L CB 0.779 42.930 42.059 0.155 0.000 1.226 155 L HN 0.682 nan 8.230 nan 0.000 0.429 156 D N 2.625 122.946 120.400 -0.131 0.000 2.377 156 D HA 0.445 5.084 4.640 -0.002 0.000 0.245 156 D C 0.641 176.933 176.300 -0.013 0.000 1.196 156 D CA 0.315 54.333 54.000 0.028 0.000 0.962 156 D CB 1.869 42.665 40.800 -0.007 0.000 1.127 156 D HN 0.634 nan 8.370 nan 0.000 0.471 157 G N -0.107 108.575 108.800 -0.196 0.000 3.969 157 G HA2 0.146 4.105 3.960 -0.002 0.000 0.291 157 G HA3 0.146 4.105 3.960 -0.002 0.000 0.291 157 G C 0.326 174.714 174.900 -0.854 0.000 1.016 157 G CA -0.127 44.613 45.100 -0.600 0.000 0.819 157 G HN 0.508 nan 8.290 nan 0.000 0.493 158 c N 0.086 118.441 118.600 -0.408 0.000 2.727 158 c HA 0.321 4.890 4.570 -0.002 0.000 0.401 158 c C 1.085 175.138 174.090 -0.062 0.000 1.294 158 c CA 0.483 56.675 56.329 -0.229 0.000 2.134 158 c CB -1.070 41.421 42.510 -0.031 0.000 2.724 158 c HN 0.696 nan 8.230 nan 0.000 0.677 159 F N 1.317 121.289 119.950 0.036 0.000 3.067 159 F HA -0.203 4.323 4.527 -0.002 0.000 0.279 159 F C 0.927 176.718 175.800 -0.015 0.000 0.945 159 F CA 0.778 58.815 58.000 0.062 0.000 0.948 159 F CB -1.996 37.109 39.000 0.175 0.000 0.898 159 F HN 0.713 nan 8.300 nan 0.000 0.746 160 S N -2.177 113.542 115.700 0.031 0.000 2.661 160 S HA 0.878 5.347 4.470 -0.002 0.000 0.285 160 S C -0.094 174.505 174.600 -0.001 0.000 1.138 160 S CA -0.349 57.846 58.200 -0.008 0.000 0.855 160 S CB 2.418 65.574 63.200 -0.073 0.000 1.136 160 S HN 0.347 nan 8.310 nan 0.000 0.484 161 T N -1.970 112.584 114.554 0.001 0.000 2.927 161 T HA 0.571 4.920 4.350 -0.002 0.000 0.281 161 T C -2.219 172.499 174.700 0.030 0.000 0.998 161 T CA -1.921 60.191 62.100 0.020 0.000 1.019 161 T CB 0.680 69.558 68.868 0.018 0.000 1.061 161 T HN 0.294 nan 8.240 nan 0.000 0.518 162 P HA -0.141 nan 4.420 nan 0.000 0.216 162 P C 1.615 178.970 177.300 0.091 0.000 1.150 162 P CA 1.063 64.229 63.100 0.110 0.000 0.837 162 P CB 0.061 31.824 31.700 0.106 0.000 0.786 163 E N 0.224 120.453 120.200 0.048 0.000 2.152 163 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 163 E C 1.730 178.317 176.600 -0.023 0.000 0.983 163 E CA 1.091 57.506 56.400 0.024 0.000 0.818 163 E CB -0.880 28.830 29.700 0.016 0.000 0.758 163 E HN 0.379 nan 8.360 nan 0.000 0.467 164 E N 1.031 121.209 120.200 -0.038 0.000 2.072 164 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 164 E C 2.307 178.821 176.600 -0.142 0.000 0.985 164 E CA 0.794 57.145 56.400 -0.081 0.000 0.801 164 E CB -0.009 29.648 29.700 -0.073 0.000 0.750 164 E HN 0.196 nan 8.360 nan 0.000 0.452 165 R N 0.287 120.701 120.500 -0.143 0.000 2.081 165 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 165 R C 2.359 178.303 176.300 -0.594 0.000 1.131 165 R CA 1.074 57.007 56.100 -0.278 0.000 0.960 165 R CB -0.289 29.882 30.300 -0.215 0.000 0.856 165 R HN 0.099 nan 8.270 nan 0.000 0.436 166 A N 0.947 123.574 122.820 -0.321 0.000 1.972 166 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 166 A C 1.976 179.434 177.584 -0.209 0.000 1.169 166 A CA 1.284 53.198 52.037 -0.204 0.000 0.635 166 A CB -0.245 18.840 19.000 0.141 0.000 0.810 166 A HN 0.344 nan 8.150 nan 0.000 0.446 167 Q N -1.247 118.453 119.800 -0.166 0.000 2.123 167 Q HA 0.019 4.358 4.340 -0.002 0.000 0.196 167 Q C 2.264 178.165 176.000 -0.166 0.000 0.958 167 Q CA 0.876 56.603 55.803 -0.125 0.000 0.841 167 Q CB -0.278 28.405 28.738 -0.091 0.000 0.915 167 Q HN 0.647 nan 8.270 nan 0.000 0.455 168 G N -0.408 108.254 108.800 -0.230 0.000 2.394 168 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.215 168 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.215 168 G C 0.905 175.636 174.900 -0.282 0.000 1.165 168 G CA 0.483 45.424 45.100 -0.264 0.000 0.784 168 G HN 0.249 nan 8.290 nan 0.000 0.535 169 Y N 1.559 121.655 120.300 -0.339 0.000 2.163 169 Y HA -0.003 4.546 4.550 -0.002 0.000 0.288 169 Y C 0.466 176.393 175.900 0.044 0.000 1.136 169 Y CA 1.565 59.577 58.100 -0.146 0.000 1.147 169 Y CB -1.004 37.221 38.460 -0.391 0.000 0.987 169 Y HN 0.248 nan 8.280 nan 0.000 0.509 170 P HA -0.187 nan 4.420 nan 0.000 0.216 170 P C 1.304 178.628 177.300 0.040 0.000 1.153 170 P CA 1.866 65.028 63.100 0.104 0.000 0.848 170 P CB -0.024 31.711 31.700 0.058 0.000 0.787 171 K N -0.864 119.521 120.400 -0.026 0.000 2.063 171 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 171 K C 2.027 178.573 176.600 -0.089 0.000 1.048 171 K CA 1.606 57.856 56.287 -0.062 0.000 0.928 171 K CB -0.421 32.024 32.500 -0.093 0.000 0.713 171 K HN -0.043 nan 8.250 nan 0.000 0.442 172 M N 0.579 120.116 119.600 -0.105 0.000 2.156 172 M HA 0.004 4.483 4.480 -0.002 0.000 0.264 172 M C 1.862 177.955 176.300 -0.346 0.000 1.067 172 M CA 1.668 56.840 55.300 -0.214 0.000 1.131 172 M CB -0.361 32.113 32.600 -0.209 0.000 1.368 172 M HN 0.173 nan 8.290 nan 0.000 0.416 173 A N -0.086 122.601 122.820 -0.222 0.000 1.908 173 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 173 A C 2.372 179.898 177.584 -0.097 0.000 1.181 173 A CA 2.261 54.199 52.037 -0.166 0.000 0.627 173 A CB -1.458 17.663 19.000 0.201 0.000 0.818 173 A HN 0.646 nan 8.150 nan 0.000 0.445 174 A N -0.397 122.391 122.820 -0.053 0.000 1.898 174 A HA 0.234 4.553 4.320 -0.002 0.000 0.216 174 A C 2.495 180.038 177.584 -0.069 0.000 1.181 174 A CA 1.907 53.919 52.037 -0.041 0.000 0.620 174 A CB -0.946 18.039 19.000 -0.024 0.000 0.819 174 A HN 1.038 nan 8.150 nan 0.000 0.442 175 A N -0.194 122.565 122.820 -0.102 0.000 1.898 175 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 175 A C 2.160 179.678 177.584 -0.109 0.000 1.181 175 A CA 1.420 53.392 52.037 -0.107 0.000 0.620 175 A CB -0.585 18.339 19.000 -0.127 0.000 0.819 175 A HN 0.461 nan 8.150 nan 0.000 0.442 176 L N -0.163 120.971 121.223 -0.148 0.000 2.046 176 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 176 L C 2.648 179.478 176.870 -0.067 0.000 1.077 176 L CA 1.552 56.317 54.840 -0.124 0.000 0.747 176 L CB -0.649 41.282 42.059 -0.213 0.000 0.896 176 L HN 0.565 nan 8.230 nan 0.000 0.432 177 N N 0.619 119.284 118.700 -0.058 0.000 2.069 177 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 177 N C 1.816 177.315 175.510 -0.019 0.000 1.031 177 N CA 1.649 54.687 53.050 -0.020 0.000 0.852 177 N CB 0.089 38.572 38.487 -0.006 0.000 1.018 177 N HN 0.319 nan 8.380 nan 0.000 0.423 178 A N 0.258 123.060 122.820 -0.031 0.000 2.070 178 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 178 A C 2.219 179.787 177.584 -0.027 0.000 1.159 178 A CA 2.128 54.148 52.037 -0.028 0.000 0.656 178 A CB -1.065 17.912 19.000 -0.038 0.000 0.800 178 A HN 0.660 nan 8.150 nan 0.000 0.453 179 T N -4.103 110.432 114.554 -0.032 0.000 2.962 179 T HA 0.267 4.615 4.350 -0.002 0.000 0.270 179 T C 1.689 176.384 174.700 -0.008 0.000 1.088 179 T CA 1.339 63.423 62.100 -0.026 0.000 1.127 179 T CB -0.410 68.442 68.868 -0.027 0.000 0.883 179 T HN 1.697 nan 8.240 nan 0.000 0.493 180 G N 1.413 110.211 108.800 -0.003 0.000 2.234 180 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 180 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 180 G C 0.203 175.113 174.900 0.016 0.000 0.987 180 G CA 0.205 45.309 45.100 0.007 0.000 0.625 180 G HN 0.864 nan 8.290 nan 0.000 0.532 181 R N 1.427 121.939 120.500 0.021 0.000 2.265 181 R HA 0.498 4.837 4.340 -0.002 0.000 0.314 181 R C -2.391 173.935 176.300 0.043 0.000 1.053 181 R CA -1.752 54.369 56.100 0.035 0.000 0.931 181 R CB 0.690 31.019 30.300 0.049 0.000 1.024 181 R HN 0.029 nan 8.270 nan 0.000 0.457 182 P HA 0.057 nan 4.420 nan 0.000 0.265 182 P C -0.945 176.411 177.300 0.094 0.000 1.222 182 P CA 0.480 63.622 63.100 0.070 0.000 0.767 182 P CB 0.312 32.053 31.700 0.068 0.000 0.801 183 I N 2.396 123.025 120.570 0.097 0.000 2.468 183 I HA 0.390 4.559 4.170 -0.002 0.000 0.285 183 I C 0.267 176.473 176.117 0.148 0.000 1.039 183 I CA -1.157 60.214 61.300 0.117 0.000 1.074 183 I CB 1.945 39.990 38.000 0.076 0.000 1.228 183 I HN 0.252 nan 8.210 nan 0.000 0.436 184 A N 6.249 129.178 122.820 0.182 0.000 2.520 184 A HA 0.274 4.593 4.320 -0.002 0.000 0.245 184 A C -0.825 176.913 177.584 0.257 0.000 1.072 184 A CA 0.474 52.625 52.037 0.189 0.000 0.761 184 A CB -0.002 19.062 19.000 0.107 0.000 1.004 184 A HN 0.510 nan 8.150 nan 0.000 0.499 185 F N 3.296 123.304 119.950 0.097 0.000 2.375 185 F HA 0.489 5.015 4.527 -0.002 0.000 0.361 185 F C 0.376 176.268 175.800 0.152 0.000 1.117 185 F CA -1.061 57.011 58.000 0.120 0.000 1.037 185 F CB 1.466 40.554 39.000 0.147 0.000 1.192 185 F HN 0.428 nan 8.300 nan 0.000 0.452 186 S N 6.335 122.098 115.700 0.106 0.000 2.422 186 S HA 0.601 5.070 4.470 -0.002 0.000 0.308 186 S C -0.792 173.739 174.600 -0.114 0.000 1.097 186 S CA -0.343 57.856 58.200 -0.002 0.000 1.099 186 S CB -0.283 62.950 63.200 0.056 0.000 0.976 186 S HN 0.649 nan 8.310 nan 0.000 0.471 187 c N 3.865 122.399 118.600 -0.111 0.000 2.355 187 c HA 0.547 5.116 4.570 -0.002 0.000 0.332 187 c C 1.443 175.619 174.090 0.143 0.000 1.255 187 c CA -0.754 55.564 56.329 -0.019 0.000 1.792 187 c CB 1.131 43.558 42.510 -0.139 0.000 2.300 187 c HN 0.931 nan 8.230 nan 0.000 0.515 188 S N 0.365 116.200 115.700 0.224 0.000 2.540 188 S HA -0.029 4.440 4.470 -0.002 0.000 0.218 188 S C 1.313 176.078 174.600 0.274 0.000 0.977 188 S CA -0.373 57.992 58.200 0.274 0.000 0.918 188 S CB -0.140 63.298 63.200 0.398 0.000 0.806 188 S HN 0.928 nan 8.310 nan 0.000 0.496 189 W N 4.738 125.808 121.300 -0.383 0.000 2.290 189 W HA -0.149 4.510 4.660 -0.002 0.000 0.323 189 W C -1.578 174.823 176.519 -0.197 0.000 1.260 189 W CA 1.569 58.567 57.345 -0.579 0.000 1.266 189 W CB -1.738 26.970 29.460 -1.254 0.000 1.149 189 W HN 0.240 nan 8.180 nan 0.000 0.482 190 P HA -0.100 nan 4.420 nan 0.000 0.219 190 P C 1.504 178.747 177.300 -0.094 0.000 1.150 190 P CA 2.835 65.759 63.100 -0.293 0.000 0.814 190 P CB -0.457 31.044 31.700 -0.332 0.000 0.787 191 A N -0.533 122.278 122.820 -0.016 0.000 1.940 191 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 191 A C 1.983 179.427 177.584 -0.234 0.000 1.176 191 A CA 1.392 53.341 52.037 -0.147 0.000 0.631 191 A CB -1.888 16.987 19.000 -0.209 0.000 0.814 191 A HN 0.173 nan 8.150 nan 0.000 0.446 192 Y N -0.032 120.261 120.300 -0.011 0.000 2.546 192 Y HA 0.032 4.581 4.550 -0.002 0.000 0.287 192 Y C 1.399 177.299 175.900 0.000 0.000 1.158 192 Y CA 0.974 59.081 58.100 0.010 0.000 1.307 192 Y CB 0.416 38.918 38.460 0.071 0.000 1.036 192 Y HN 0.325 nan 8.280 nan 0.000 0.532 193 E N -1.014 119.223 120.200 0.061 0.000 2.624 193 E HA 0.256 4.605 4.350 -0.002 0.000 0.210 193 E C 1.473 178.046 176.600 -0.045 0.000 0.997 193 E CA 0.546 56.943 56.400 -0.005 0.000 0.999 193 E CB 0.745 30.390 29.700 -0.092 0.000 1.040 193 E HN 0.420 nan 8.360 nan 0.000 0.469 194 G N 0.908 109.684 108.800 -0.039 0.000 2.195 194 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.246 194 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.246 194 G C 1.057 175.991 174.900 0.058 0.000 0.984 194 G CA 0.282 45.380 45.100 -0.003 0.000 0.633 194 G HN 0.763 nan 8.290 nan 0.000 0.525 195 G N -1.272 107.535 108.800 0.012 0.000 2.184 195 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.264 195 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.264 195 G C 0.248 175.273 174.900 0.209 0.000 0.975 195 G CA 1.078 46.269 45.100 0.151 0.000 0.642 195 G HN 1.535 nan 8.290 nan 0.000 0.536 196 L N -0.338 120.907 121.223 0.036 0.000 2.376 196 L HA 0.563 4.902 4.340 -0.002 0.000 0.258 196 L C -2.385 174.435 176.870 -0.083 0.000 1.013 196 L CA -2.709 52.120 54.840 -0.017 0.000 0.822 196 L CB 2.255 44.234 42.059 -0.133 0.000 1.388 196 L HN -0.204 nan 8.230 nan 0.000 0.413 197 P HA 0.074 nan 4.420 nan 0.000 0.269 197 P C -1.975 175.280 177.300 -0.075 0.000 1.215 197 P CA -0.702 62.346 63.100 -0.087 0.000 0.780 197 P CB 0.046 31.715 31.700 -0.053 0.000 0.898 198 P HA 0.093 nan 4.420 nan 0.000 0.240 198 P C 1.057 178.283 177.300 -0.125 0.000 1.190 198 P CA 0.871 63.919 63.100 -0.088 0.000 0.781 198 P CB 0.451 32.113 31.700 -0.062 0.000 0.931 199 R N -0.145 120.277 120.500 -0.130 0.000 2.115 199 R HA 0.071 4.410 4.340 -0.002 0.000 0.226 199 R C 0.519 176.643 176.300 -0.294 0.000 1.100 199 R CA 0.602 56.607 56.100 -0.158 0.000 0.980 199 R CB -0.195 30.040 30.300 -0.109 0.000 0.875 199 R HN 0.080 nan 8.270 nan 0.000 0.445 200 V N 2.169 121.862 119.914 -0.370 0.000 2.407 200 V HA 0.123 4.242 4.120 -0.002 0.000 0.278 200 V C -0.245 175.484 176.094 -0.608 0.000 1.037 200 V CA -0.367 61.546 62.300 -0.646 0.000 0.900 200 V CB 1.476 32.829 31.823 -0.783 0.000 0.983 200 V HN 0.197 nan 8.190 nan 0.000 0.459 201 Q N 3.711 123.105 119.800 -0.676 0.000 2.400 201 Q HA 0.347 4.685 4.340 -0.002 0.000 0.255 201 Q C -0.416 175.238 176.000 -0.577 0.000 1.008 201 Q CA -0.442 55.077 55.803 -0.474 0.000 0.841 201 Q CB 1.175 29.712 28.738 -0.334 0.000 1.220 201 Q HN 0.752 nan 8.270 nan 0.000 0.474 202 Y N 0.657 120.733 120.300 -0.373 0.000 2.373 202 Y HA -0.213 4.336 4.550 -0.001 0.000 0.293 202 Y C 2.567 178.233 175.900 -0.390 0.000 1.129 202 Y CA 1.503 59.329 58.100 -0.457 0.000 1.226 202 Y CB 0.303 38.553 38.460 -0.349 0.000 1.000 202 Y HN 0.639 nan 8.280 nan 0.000 0.549 203 S N -0.262 115.358 115.700 -0.134 0.000 2.368 203 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 203 S C 2.013 176.521 174.600 -0.153 0.000 1.029 203 S CA 1.215 59.336 58.200 -0.133 0.000 0.988 203 S CB -0.950 62.194 63.200 -0.092 0.000 0.838 203 S HN 0.371 nan 8.310 nan 0.000 0.462 204 L N 1.511 122.629 121.223 -0.175 0.000 1.994 204 L HA 0.115 4.454 4.340 -0.002 0.000 0.208 204 L C 2.415 179.200 176.870 -0.141 0.000 1.071 204 L CA 1.560 56.322 54.840 -0.130 0.000 0.745 204 L CB -0.815 41.168 42.059 -0.127 0.000 0.892 204 L HN 0.358 nan 8.230 nan 0.000 0.431 205 L N -0.455 120.570 121.223 -0.331 0.000 2.013 205 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 205 L C 2.622 179.361 176.870 -0.218 0.000 1.073 205 L CA 1.530 56.135 54.840 -0.392 0.000 0.753 205 L CB -0.765 40.738 42.059 -0.926 0.000 0.890 205 L HN 0.459 nan 8.230 nan 0.000 0.432 206 A N -0.789 121.873 122.820 -0.264 0.000 2.019 206 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 206 A C 1.794 179.387 177.584 0.016 0.000 1.164 206 A CA 1.968 53.975 52.037 -0.050 0.000 0.644 206 A CB -0.429 18.394 19.000 -0.296 0.000 0.805 206 A HN 0.407 nan 8.150 nan 0.000 0.449 207 D N -0.497 119.902 120.400 -0.003 0.000 2.277 207 D HA -0.014 4.625 4.640 -0.002 0.000 0.208 207 D C 1.665 178.044 176.300 0.132 0.000 0.962 207 D CA 1.395 55.426 54.000 0.052 0.000 0.865 207 D CB -0.031 40.785 40.800 0.027 0.000 0.939 207 D HN 0.768 nan 8.370 nan 0.000 0.510 208 I N -3.386 117.290 120.570 0.177 0.000 4.288 208 I HA 0.261 4.430 4.170 -0.002 0.000 0.331 208 I C -0.060 176.299 176.117 0.404 0.000 1.322 208 I CA -0.200 61.268 61.300 0.280 0.000 1.149 208 I CB 0.525 38.706 38.000 0.302 0.000 1.112 208 I HN -0.233 nan 8.210 nan 0.000 0.403 209 c N 0.843 119.646 118.600 0.339 0.000 2.712 209 c HA 0.373 4.942 4.570 -0.002 0.000 0.308 209 c C 1.125 175.443 174.090 0.380 0.000 1.201 209 c CA -0.395 56.130 56.329 0.327 0.000 1.554 209 c CB 1.364 44.034 42.510 0.266 0.000 2.117 209 c HN 0.355 nan 8.230 nan 0.000 0.480 210 N N 0.432 119.308 118.700 0.294 0.000 2.416 210 N HA 0.240 4.979 4.740 -0.002 0.000 0.177 210 N C -0.150 175.425 175.510 0.108 0.000 1.036 210 N CA 0.646 53.825 53.050 0.214 0.000 0.901 210 N CB 0.130 38.746 38.487 0.214 0.000 0.976 210 N HN 0.699 nan 8.380 nan 0.000 0.444 211 L N -3.355 117.921 121.223 0.088 0.000 2.710 211 L HA 0.632 4.971 4.340 -0.002 0.000 0.260 211 L C -2.170 174.725 176.870 0.042 0.000 0.993 211 L CA -1.343 53.406 54.840 -0.151 0.000 0.877 211 L CB 0.931 42.971 42.059 -0.031 0.000 1.461 211 L HN -0.004 nan 8.230 nan 0.000 0.413 212 W N 0.079 121.459 121.300 0.133 0.000 3.129 212 W HA 0.717 5.376 4.660 -0.002 0.000 0.333 212 W C -1.066 175.540 176.519 0.146 0.000 1.141 212 W CA -0.982 56.422 57.345 0.098 0.000 1.224 212 W CB 0.977 30.486 29.460 0.083 0.000 1.393 212 W HN 0.403 nan 8.180 nan 0.000 0.499 213 R N 2.984 123.673 120.500 0.315 0.000 2.288 213 R HA 0.105 4.444 4.340 -0.002 0.000 0.330 213 R C 0.056 176.536 176.300 0.300 0.000 1.069 213 R CA -0.063 56.194 56.100 0.262 0.000 0.941 213 R CB 0.447 30.851 30.300 0.174 0.000 0.998 213 R HN 0.738 nan 8.270 nan 0.000 0.452 214 N N 1.389 120.320 118.700 0.386 0.000 2.376 214 N HA -0.062 4.677 4.740 -0.002 0.000 0.177 214 N C -0.044 175.440 175.510 -0.043 0.000 1.024 214 N CA 0.909 54.134 53.050 0.291 0.000 0.893 214 N CB 0.032 38.774 38.487 0.425 0.000 0.980 214 N HN 0.506 nan 8.380 nan 0.000 0.439 215 Y N 0.221 120.370 120.300 -0.251 0.000 2.889 215 Y HA 0.299 4.848 4.550 -0.002 0.000 0.317 215 Y C -1.045 174.691 175.900 -0.273 0.000 1.414 215 Y CA -1.695 56.077 58.100 -0.546 0.000 1.091 215 Y CB 0.694 38.622 38.460 -0.886 0.000 1.358 215 Y HN -0.186 nan 8.280 nan 0.000 0.487 216 D N 1.525 121.319 120.400 -1.009 0.000 2.419 216 D HA 0.052 4.691 4.640 -0.002 0.000 0.236 216 D C -0.943 175.229 176.300 -0.212 0.000 1.165 216 D CA 0.587 54.203 54.000 -0.641 0.000 0.882 216 D CB 0.344 40.676 40.800 -0.780 0.000 1.201 216 D HN 0.326 nan 8.370 nan 0.000 0.443 217 D N 0.705 121.040 120.400 -0.108 0.000 2.493 217 D HA 0.039 4.678 4.640 -0.002 0.000 0.240 217 D C 0.406 176.761 176.300 0.091 0.000 1.142 217 D CA 0.013 54.037 54.000 0.040 0.000 0.872 217 D CB 0.392 41.248 40.800 0.095 0.000 1.173 217 D HN 0.279 nan 8.370 nan 0.000 0.467 218 I N 2.315 122.973 120.570 0.148 0.000 2.588 218 I HA -0.057 4.112 4.170 -0.002 0.000 0.283 218 I C 0.060 176.264 176.117 0.145 0.000 1.119 218 I CA -0.073 61.322 61.300 0.159 0.000 1.419 218 I CB 0.273 38.379 38.000 0.176 0.000 1.394 218 I HN 0.140 nan 8.210 nan 0.000 0.562 219 Q N 4.963 124.849 119.800 0.143 0.000 2.359 219 Q HA 0.230 4.569 4.340 -0.002 0.000 0.275 219 Q C -0.932 175.135 176.000 0.112 0.000 1.082 219 Q CA -0.677 55.200 55.803 0.122 0.000 0.849 219 Q CB 1.240 30.060 28.738 0.137 0.000 1.377 219 Q HN 0.492 nan 8.270 nan 0.000 0.452 220 D N 1.436 121.887 120.400 0.086 0.000 2.600 220 D HA 0.123 4.762 4.640 -0.002 0.000 0.226 220 D C -0.912 175.468 176.300 0.134 0.000 1.119 220 D CA 0.212 54.267 54.000 0.092 0.000 1.051 220 D CB -0.343 40.512 40.800 0.091 0.000 1.106 220 D HN 0.490 nan 8.370 nan 0.000 0.491 221 S N 0.926 116.733 115.700 0.178 0.000 2.547 221 S HA 0.158 4.627 4.470 -0.002 0.000 0.270 221 S C 0.618 175.417 174.600 0.330 0.000 1.150 221 S CA -1.058 57.292 58.200 0.249 0.000 0.850 221 S CB 0.461 63.817 63.200 0.260 0.000 1.118 221 S HN 0.402 nan 8.310 nan 0.000 0.461 222 W N 1.561 122.948 121.300 0.146 0.000 2.363 222 W HA -0.118 4.541 4.660 -0.002 0.000 0.296 222 W C 1.410 178.046 176.519 0.194 0.000 1.212 222 W CA 1.122 58.551 57.345 0.140 0.000 1.260 222 W CB -0.173 29.364 29.460 0.128 0.000 1.131 222 W HN 0.921 nan 8.180 nan 0.000 0.530 223 W N 1.360 122.715 121.300 0.093 0.000 2.321 223 W HA -0.303 4.356 4.660 -0.002 0.000 0.306 223 W C 2.902 179.403 176.519 -0.031 0.000 1.217 223 W CA 3.127 60.466 57.345 -0.010 0.000 1.257 223 W CB -0.790 28.704 29.460 0.056 0.000 1.145 223 W HN -0.197 nan 8.180 nan 0.000 0.509 224 S N -0.520 115.352 115.700 0.286 0.000 2.368 224 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 224 S C 1.795 176.377 174.600 -0.031 0.000 1.029 224 S CA 1.849 60.143 58.200 0.156 0.000 0.988 224 S CB -0.814 62.544 63.200 0.264 0.000 0.838 224 S HN 0.091 nan 8.310 nan 0.000 0.462 225 V N 2.283 122.161 119.914 -0.060 0.000 2.287 225 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 225 V C 2.454 178.410 176.094 -0.230 0.000 1.053 225 V CA 1.966 64.203 62.300 -0.105 0.000 1.027 225 V CB -0.749 30.960 31.823 -0.190 0.000 0.646 225 V HN 0.485 nan 8.190 nan 0.000 0.447 226 L N 0.017 120.922 121.223 -0.529 0.000 2.083 226 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 226 L C 2.737 179.422 176.870 -0.309 0.000 1.083 226 L CA 1.829 56.390 54.840 -0.465 0.000 0.752 226 L CB -0.699 41.005 42.059 -0.591 0.000 0.899 226 L HN 0.438 nan 8.230 nan 0.000 0.433 227 S N 0.360 115.789 115.700 -0.451 0.000 2.368 227 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 227 S C 1.957 176.593 174.600 0.060 0.000 1.030 227 S CA 1.242 59.229 58.200 -0.356 0.000 0.999 227 S CB -0.197 62.576 63.200 -0.711 0.000 0.844 227 S HN 0.302 nan 8.310 nan 0.000 0.459 228 I N 1.106 121.775 120.570 0.164 0.000 2.202 228 I HA -0.112 4.057 4.170 -0.002 0.000 0.242 228 I C 2.490 178.807 176.117 0.333 0.000 1.091 228 I CA 0.919 62.452 61.300 0.389 0.000 1.368 228 I CB -0.363 37.883 38.000 0.410 0.000 1.058 228 I HN 0.325 nan 8.210 nan 0.000 0.410 229 L N 0.888 122.212 121.223 0.167 0.000 1.990 229 L HA -0.318 4.021 4.340 -0.002 0.000 0.213 229 L C 2.359 179.317 176.870 0.146 0.000 1.072 229 L CA 2.380 57.286 54.840 0.110 0.000 0.755 229 L CB -0.607 41.477 42.059 0.041 0.000 0.889 229 L HN 0.393 nan 8.230 nan 0.000 0.432 230 N N -0.885 117.865 118.700 0.084 0.000 2.104 230 N HA -0.293 4.446 4.740 -0.002 0.000 0.190 230 N C 1.694 177.216 175.510 0.020 0.000 1.024 230 N CA 1.929 55.002 53.050 0.039 0.000 0.853 230 N CB -0.427 38.053 38.487 -0.012 0.000 1.008 230 N HN 0.421 nan 8.380 nan 0.000 0.424 231 W N -0.076 121.126 121.300 -0.163 0.000 2.381 231 W HA -0.008 4.651 4.660 -0.002 0.000 0.301 231 W C 1.559 177.943 176.519 -0.225 0.000 1.205 231 W CA 1.179 58.335 57.345 -0.315 0.000 1.285 231 W CB -0.544 28.357 29.460 -0.932 0.000 1.133 231 W HN 0.040 nan 8.180 nan 0.000 0.521 232 F N -0.468 119.500 119.950 0.030 0.000 2.171 232 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 232 F C 2.217 177.922 175.800 -0.158 0.000 1.090 232 F CA 1.652 59.610 58.000 -0.070 0.000 1.293 232 F CB -0.946 38.046 39.000 -0.013 0.000 1.013 232 F HN -0.316 nan 8.300 nan 0.000 0.486 233 V N -0.414 119.528 119.914 0.046 0.000 2.379 233 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 233 V C 2.087 178.057 176.094 -0.205 0.000 1.044 233 V CA 1.726 64.009 62.300 -0.029 0.000 1.036 233 V CB -0.532 31.319 31.823 0.046 0.000 0.664 233 V HN 0.277 nan 8.190 nan 0.000 0.453 234 E N -0.531 119.461 120.200 -0.347 0.000 2.118 234 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 234 E C 1.401 177.542 176.600 -0.765 0.000 0.992 234 E CA 1.210 57.260 56.400 -0.583 0.000 0.804 234 E CB -0.083 29.149 29.700 -0.780 0.000 0.741 234 E HN 0.704 nan 8.360 nan 0.000 0.458 235 H N -0.090 118.678 119.070 -0.502 0.000 2.486 235 H HA 0.070 4.625 4.556 -0.002 0.000 0.284 235 H C 1.512 176.608 175.328 -0.386 0.000 1.103 235 H CA 0.167 55.891 56.048 -0.540 0.000 1.089 235 H CB 0.327 29.529 29.762 -0.933 0.000 1.603 235 H HN 0.360 nan 8.280 nan 0.000 0.557 236 Q N 0.359 120.039 119.800 -0.199 0.000 2.224 236 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 236 Q C 0.535 176.473 176.000 -0.104 0.000 0.970 236 Q CA 1.334 57.069 55.803 -0.113 0.000 0.865 236 Q CB 0.094 28.792 28.738 -0.066 0.000 0.922 236 Q HN 0.061 nan 8.270 nan 0.000 0.445 237 D N 1.052 121.382 120.400 -0.117 0.000 2.182 237 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 237 D C 1.833 178.073 176.300 -0.100 0.000 0.986 237 D CA 0.901 54.843 54.000 -0.096 0.000 0.847 237 D CB 0.069 40.813 40.800 -0.093 0.000 0.942 237 D HN 0.324 nan 8.370 nan 0.000 0.467 238 I N 0.040 120.532 120.570 -0.130 0.000 2.339 238 I HA -0.072 4.097 4.170 -0.002 0.000 0.245 238 I C 2.378 178.361 176.117 -0.224 0.000 1.096 238 I CA 0.633 61.839 61.300 -0.157 0.000 1.408 238 I CB -0.781 37.118 38.000 -0.168 0.000 1.092 238 I HN 0.024 nan 8.210 nan 0.000 0.423 239 L N -0.134 120.953 121.223 -0.225 0.000 2.162 239 L HA -0.071 4.268 4.340 -0.002 0.000 0.205 239 L C 2.573 179.400 176.870 -0.072 0.000 1.086 239 L CA 0.543 55.251 54.840 -0.220 0.000 0.778 239 L CB -0.642 41.328 42.059 -0.148 0.000 0.928 239 L HN 0.252 nan 8.230 nan 0.000 0.446 240 Q N 1.232 121.009 119.800 -0.038 0.000 2.061 240 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 240 Q C -0.526 175.483 176.000 0.015 0.000 0.984 240 Q CA 2.059 57.867 55.803 0.008 0.000 0.846 240 Q CB -1.120 27.619 28.738 0.001 0.000 0.902 240 Q HN 0.319 nan 8.270 nan 0.000 0.421 241 P HA -0.065 nan 4.420 nan 0.000 0.225 241 P C 1.392 178.709 177.300 0.029 0.000 1.156 241 P CA 1.281 64.383 63.100 0.004 0.000 0.787 241 P CB -0.252 31.436 31.700 -0.019 0.000 0.802 242 V N -3.674 116.252 119.914 0.021 0.000 3.217 242 V HA 0.241 4.360 4.120 -0.002 0.000 0.264 242 V C 0.988 177.243 176.094 0.269 0.000 1.135 242 V CA 0.432 62.785 62.300 0.089 0.000 1.142 242 V CB -1.613 30.208 31.823 -0.003 0.000 0.754 242 V HN -0.022 nan 8.190 nan 0.000 0.484 243 A N 0.010 122.946 122.820 0.193 0.000 2.327 243 A HA 0.829 5.148 4.320 -0.002 0.000 0.283 243 A C 0.438 177.996 177.584 -0.044 0.000 1.127 243 A CA 0.438 52.549 52.037 0.123 0.000 0.810 243 A CB 0.346 19.432 19.000 0.143 0.000 1.066 243 A HN 1.353 nan 8.150 nan 0.000 0.492 244 G N 0.661 109.107 108.800 -0.591 0.000 2.349 244 G HA2 0.518 4.477 3.960 -0.002 0.000 0.294 244 G HA3 0.518 4.477 3.960 -0.002 0.000 0.294 244 G C -3.523 170.388 174.900 -1.650 0.000 1.380 244 G CA -0.849 43.768 45.100 -0.805 0.000 0.811 244 G HN 0.436 nan 8.290 nan 0.000 0.519 245 P HA 0.269 nan 4.420 nan 0.000 0.258 245 P C 1.045 177.899 177.300 -0.743 0.000 1.172 245 P CA 2.267 65.022 63.100 -0.575 0.000 0.762 245 P CB 0.701 32.309 31.700 -0.154 0.000 0.764 246 G N 2.963 111.415 108.800 -0.580 0.000 2.195 246 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.246 246 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.246 246 G C -0.224 174.467 174.900 -0.350 0.000 0.984 246 G CA 0.274 45.197 45.100 -0.294 0.000 0.633 246 G HN 0.906 nan 8.290 nan 0.000 0.525 247 H N -3.321 115.285 119.070 -0.773 0.000 3.221 247 H HA 0.558 5.113 4.556 -0.002 0.000 0.324 247 H C -0.875 173.888 175.328 -0.943 0.000 1.212 247 H CA -1.728 53.997 56.048 -0.538 0.000 1.624 247 H CB -0.461 29.316 29.762 0.025 0.000 1.899 247 H HN 0.336 nan 8.280 nan 0.000 0.538 248 W N 1.664 122.623 121.300 -0.568 0.000 2.627 248 W HA 0.483 5.142 4.660 -0.002 0.000 0.339 248 W C -0.132 175.705 176.519 -1.137 0.000 1.058 248 W CA -0.899 56.072 57.345 -0.622 0.000 1.223 248 W CB 1.110 30.341 29.460 -0.382 0.000 1.389 248 W HN 0.400 nan 8.180 nan 0.000 0.541 249 N N 2.014 120.475 118.700 -0.397 0.000 2.518 249 N HA 0.025 4.764 4.740 -0.002 0.000 0.266 249 N C -1.126 174.260 175.510 -0.207 0.000 1.196 249 N CA 0.236 53.113 53.050 -0.288 0.000 0.947 249 N CB 0.975 39.581 38.487 0.197 0.000 1.098 249 N HN 0.390 nan 8.380 nan 0.000 0.450 250 D N 1.472 121.813 120.400 -0.099 0.000 2.454 250 D HA 0.315 4.954 4.640 -0.002 0.000 0.247 250 D C -2.092 174.208 176.300 0.001 0.000 1.129 250 D CA -2.023 51.931 54.000 -0.078 0.000 0.877 250 D CB 1.471 42.259 40.800 -0.020 0.000 1.082 250 D HN 0.171 nan 8.370 nan 0.000 0.537 251 P HA 0.146 nan 4.420 nan 0.000 0.245 251 P C -0.485 176.874 177.300 0.098 0.000 1.212 251 P CA 0.110 62.984 63.100 -0.377 0.000 0.774 251 P CB 0.326 31.217 31.700 -1.348 0.000 0.999 252 D N -2.427 118.076 120.400 0.172 0.000 8.882 252 D HA -0.108 4.531 4.640 -0.002 0.000 0.336 252 D C -0.281 176.248 176.300 0.380 0.000 2.789 252 D CA -0.073 54.084 54.000 0.261 0.000 2.153 252 D CB -0.939 40.006 40.800 0.240 0.000 1.190 252 D HN -0.139 nan 8.370 nan 0.000 1.095 253 M N 0.576 120.313 119.600 0.228 0.000 2.245 253 M HA 0.216 4.695 4.480 -0.002 0.000 0.330 253 M C 0.359 176.655 176.300 -0.006 0.000 1.098 253 M CA 0.056 55.429 55.300 0.122 0.000 1.172 253 M CB 0.207 32.838 32.600 0.051 0.000 1.467 253 M HN 0.212 nan 8.290 nan 0.000 0.454 254 L N 2.610 123.769 121.223 -0.106 0.000 2.426 254 L HA 0.075 4.414 4.340 -0.002 0.000 0.271 254 L C 0.786 177.544 176.870 -0.187 0.000 1.169 254 L CA -0.094 54.586 54.840 -0.267 0.000 0.836 254 L CB 0.343 42.295 42.059 -0.179 0.000 1.112 254 L HN 0.736 nan 8.230 nan 0.000 0.465 255 L N 3.720 124.817 121.223 -0.210 0.000 2.607 255 L HA 0.221 4.560 4.340 -0.002 0.000 0.228 255 L C 0.487 177.279 176.870 -0.131 0.000 1.123 255 L CA -0.196 54.562 54.840 -0.137 0.000 0.890 255 L CB 0.131 42.134 42.059 -0.092 0.000 1.103 255 L HN 0.527 nan 8.230 nan 0.000 0.468 256 I N 1.058 121.550 120.570 -0.130 0.000 2.664 256 I HA 0.047 4.216 4.170 -0.002 0.000 0.284 256 I C 1.336 177.392 176.117 -0.101 0.000 1.154 256 I CA 1.015 62.257 61.300 -0.097 0.000 1.402 256 I CB 0.202 38.167 38.000 -0.058 0.000 1.395 256 I HN 0.301 nan 8.210 nan 0.000 0.545 257 G N 3.482 112.207 108.800 -0.124 0.000 2.211 257 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.201 257 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.201 257 G C 0.361 175.081 174.900 -0.299 0.000 0.997 257 G CA -0.419 44.588 45.100 -0.155 0.000 0.652 257 G HN 0.519 nan 8.290 nan 0.000 0.500 258 N N -0.533 117.969 118.700 -0.329 0.000 2.718 258 N HA 0.674 5.413 4.740 -0.002 0.000 0.298 258 N C 0.855 176.014 175.510 -0.585 0.000 1.369 258 N CA 0.045 52.752 53.050 -0.571 0.000 0.839 258 N CB -0.194 38.098 38.487 -0.325 0.000 1.108 258 N HN 0.017 nan 8.380 nan 0.000 0.489 259 F N -0.557 119.358 119.950 -0.058 0.000 2.653 259 F HA 0.357 4.883 4.527 -0.002 0.000 0.288 259 F C 2.159 177.946 175.800 -0.022 0.000 1.121 259 F CA -0.049 57.925 58.000 -0.043 0.000 1.384 259 F CB -0.299 38.670 39.000 -0.052 0.000 1.115 259 F HN 0.463 nan 8.300 nan 0.000 0.599 260 G N 0.375 109.263 108.800 0.147 0.000 2.539 260 G HA2 0.162 4.120 3.960 -0.002 0.000 0.215 260 G HA3 0.162 4.120 3.960 -0.002 0.000 0.215 260 G C 0.600 175.556 174.900 0.093 0.000 1.141 260 G CA 0.062 45.238 45.100 0.127 0.000 0.806 260 G HN 0.053 nan 8.290 nan 0.000 0.533 261 L N 2.196 123.443 121.223 0.041 0.000 2.309 261 L HA 0.375 4.714 4.340 -0.002 0.000 0.282 261 L C 0.837 177.666 176.870 -0.068 0.000 1.036 261 L CA -0.729 54.107 54.840 -0.006 0.000 0.806 261 L CB 1.799 43.852 42.059 -0.010 0.000 1.220 261 L HN 0.193 nan 8.230 nan 0.000 0.429 262 S N 2.055 117.678 115.700 -0.129 0.000 2.617 262 S HA 0.083 4.552 4.470 -0.002 0.000 0.259 262 S C 0.926 175.434 174.600 -0.153 0.000 1.301 262 S CA -0.565 57.552 58.200 -0.138 0.000 0.984 262 S CB 0.917 64.014 63.200 -0.170 0.000 0.954 262 S HN 0.572 nan 8.310 nan 0.000 0.572 263 L N 0.838 121.982 121.223 -0.132 0.000 2.012 263 L HA -0.073 4.265 4.340 -0.002 0.000 0.210 263 L C 2.547 179.311 176.870 -0.178 0.000 1.073 263 L CA 1.994 56.752 54.840 -0.137 0.000 0.748 263 L CB -1.234 40.757 42.059 -0.113 0.000 0.891 263 L HN 0.766 nan 8.230 nan 0.000 0.431 264 E N -0.368 119.719 120.200 -0.188 0.000 2.077 264 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 264 E C 2.194 178.648 176.600 -0.244 0.000 0.989 264 E CA 1.544 57.827 56.400 -0.195 0.000 0.800 264 E CB -0.257 29.342 29.700 -0.168 0.000 0.746 264 E HN 0.697 nan 8.360 nan 0.000 0.452 265 Q N 0.173 119.742 119.800 -0.385 0.000 2.119 265 Q HA -0.050 4.289 4.340 -0.002 0.000 0.201 265 Q C 2.316 178.198 176.000 -0.197 0.000 0.972 265 Q CA 1.309 56.772 55.803 -0.567 0.000 0.847 265 Q CB 0.040 28.280 28.738 -0.829 0.000 0.903 265 Q HN 0.076 nan 8.270 nan 0.000 0.433 266 S N 0.530 116.136 115.700 -0.158 0.000 2.355 266 S HA -0.112 4.357 4.470 -0.002 0.000 0.222 266 S C 1.778 176.334 174.600 -0.073 0.000 1.031 266 S CA 0.981 59.122 58.200 -0.098 0.000 0.993 266 S CB -0.134 63.007 63.200 -0.098 0.000 0.859 266 S HN 0.301 nan 8.310 nan 0.000 0.453 267 R N 1.181 121.602 120.500 -0.131 0.000 2.105 267 R HA -0.037 4.302 4.340 -0.002 0.000 0.239 267 R C 2.569 178.904 176.300 0.057 0.000 1.135 267 R CA 1.245 57.257 56.100 -0.147 0.000 0.967 267 R CB -0.511 29.446 30.300 -0.572 0.000 0.861 267 R HN 0.412 nan 8.270 nan 0.000 0.442 268 A N 0.848 123.680 122.820 0.020 0.000 1.877 268 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 268 A C 2.097 179.692 177.584 0.018 0.000 1.186 268 A CA 1.336 53.411 52.037 0.065 0.000 0.620 268 A CB -0.557 18.554 19.000 0.184 0.000 0.822 268 A HN 0.349 nan 8.150 nan 0.000 0.443 269 Q N -1.551 118.258 119.800 0.016 0.000 2.084 269 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 269 Q C 2.069 177.990 176.000 -0.131 0.000 0.978 269 Q CA 1.974 57.677 55.803 -0.168 0.000 0.844 269 Q CB -0.185 28.323 28.738 -0.383 0.000 0.898 269 Q HN 0.602 nan 8.270 nan 0.000 0.426 270 M N 0.120 119.701 119.600 -0.032 0.000 2.117 270 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 270 M C 1.893 178.257 176.300 0.106 0.000 1.065 270 M CA 2.006 57.342 55.300 0.060 0.000 1.114 270 M CB -0.406 32.285 32.600 0.151 0.000 1.361 270 M HN 0.238 nan 8.290 nan 0.000 0.408 271 A N -0.388 122.503 122.820 0.118 0.000 1.898 271 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 271 A C 2.129 179.711 177.584 -0.004 0.000 1.181 271 A CA 1.653 53.730 52.037 0.066 0.000 0.620 271 A CB -0.995 18.076 19.000 0.119 0.000 0.819 271 A HN 0.564 nan 8.150 nan 0.000 0.442 272 L N -2.320 118.884 121.223 -0.032 0.000 2.072 272 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 272 L C 2.646 179.545 176.870 0.048 0.000 1.079 272 L CA 0.817 55.579 54.840 -0.130 0.000 0.752 272 L CB -0.470 41.440 42.059 -0.249 0.000 0.906 272 L HN 0.590 nan 8.230 nan 0.000 0.436 273 W N 0.398 121.578 121.300 -0.200 0.000 2.363 273 W HA -0.210 4.448 4.660 -0.002 0.000 0.296 273 W C 2.491 178.917 176.519 -0.155 0.000 1.212 273 W CA 1.284 58.523 57.345 -0.175 0.000 1.260 273 W CB -0.330 29.056 29.460 -0.125 0.000 1.131 273 W HN 0.177 nan 8.180 nan 0.000 0.530 274 T N 0.619 115.232 114.554 0.099 0.000 2.777 274 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 274 T C 1.837 176.518 174.700 -0.031 0.000 1.040 274 T CA 1.951 64.055 62.100 0.007 0.000 1.141 274 T CB -0.603 68.269 68.868 0.008 0.000 0.868 274 T HN 0.121 nan 8.240 nan 0.000 0.444 275 V N -0.095 119.797 119.914 -0.037 0.000 2.809 275 V HA 0.134 4.253 4.120 -0.002 0.000 0.256 275 V C 1.892 177.963 176.094 -0.039 0.000 1.080 275 V CA 1.285 63.570 62.300 -0.025 0.000 1.102 275 V CB -1.037 30.779 31.823 -0.012 0.000 0.705 275 V HN 0.415 nan 8.190 nan 0.000 0.475 276 L N 0.937 122.092 121.223 -0.113 0.000 2.612 276 L HA 0.531 4.870 4.340 -0.002 0.000 0.230 276 L C 1.626 178.413 176.870 -0.139 0.000 1.140 276 L CA 0.385 55.132 54.840 -0.155 0.000 0.896 276 L CB -0.649 41.202 42.059 -0.346 0.000 1.065 276 L HN 0.464 nan 8.230 nan 0.000 0.447 277 A N 0.505 123.256 122.820 -0.116 0.000 2.704 277 A HA -0.164 4.155 4.320 -0.002 0.000 0.299 277 A C 0.779 178.198 177.584 -0.276 0.000 1.507 277 A CA 0.603 52.542 52.037 -0.162 0.000 0.776 277 A CB -1.848 17.159 19.000 0.012 0.000 1.027 277 A HN 0.459 nan 8.150 nan 0.000 0.475 278 A N -0.197 122.449 122.820 -0.290 0.000 2.322 278 A HA 0.705 5.024 4.320 -0.002 0.000 0.269 278 A C -1.844 175.580 177.584 -0.268 0.000 1.094 278 A CA -1.479 50.360 52.037 -0.329 0.000 0.807 278 A CB 0.075 18.769 19.000 -0.510 0.000 1.047 278 A HN 0.378 nan 8.150 nan 0.000 0.487 279 P HA 0.112 nan 4.420 nan 0.000 0.265 279 P C -0.798 176.521 177.300 0.032 0.000 1.193 279 P CA 0.441 63.454 63.100 -0.146 0.000 0.765 279 P CB 0.222 31.873 31.700 -0.082 0.000 0.823 280 L N 4.085 125.324 121.223 0.026 0.000 2.449 280 L HA 0.267 4.606 4.340 -0.002 0.000 0.255 280 L C 0.007 177.013 176.870 0.226 0.000 1.167 280 L CA -0.099 54.829 54.840 0.147 0.000 1.090 280 L CB -0.521 41.599 42.059 0.103 0.000 1.385 280 L HN 0.211 nan 8.230 nan 0.000 0.411 281 L N 2.938 124.268 121.223 0.179 0.000 2.272 281 L HA 0.417 4.756 4.340 -0.002 0.000 0.284 281 L C 0.334 177.255 176.870 0.084 0.000 1.045 281 L CA -0.221 54.712 54.840 0.155 0.000 0.842 281 L CB 0.878 42.998 42.059 0.102 0.000 1.224 281 L HN 0.536 nan 8.230 nan 0.000 0.430 282 M N 1.672 121.321 119.600 0.082 0.000 2.232 282 M HA 0.152 4.631 4.480 -0.002 0.000 0.321 282 M C 0.435 176.595 176.300 -0.233 0.000 1.101 282 M CA 0.477 55.746 55.300 -0.051 0.000 1.181 282 M CB 0.868 33.419 32.600 -0.082 0.000 1.432 282 M HN 0.456 nan 8.290 nan 0.000 0.457 283 S N 0.632 116.175 115.700 -0.261 0.000 2.397 283 S HA 0.408 4.877 4.470 -0.002 0.000 0.190 283 S C -1.028 173.447 174.600 -0.209 0.000 1.100 283 S CA -0.458 57.483 58.200 -0.431 0.000 1.150 283 S CB 0.735 63.736 63.200 -0.332 0.000 1.302 283 S HN 0.841 nan 8.310 nan 0.000 0.417 284 T N 1.643 116.217 114.554 0.034 0.000 2.802 284 T HA 0.347 4.696 4.350 -0.002 0.000 0.311 284 T C -2.108 172.770 174.700 0.297 0.000 1.405 284 T CA -0.461 61.658 62.100 0.032 0.000 1.016 284 T CB 1.723 70.550 68.868 -0.068 0.000 1.352 284 T HN 0.368 nan 8.240 nan 0.000 0.498 285 D N 2.762 123.235 120.400 0.122 0.000 2.359 285 D HA 0.196 4.835 4.640 -0.002 0.000 0.250 285 D C 1.496 177.845 176.300 0.082 0.000 1.264 285 D CA -0.106 54.036 54.000 0.238 0.000 0.911 285 D CB 0.251 41.164 40.800 0.188 0.000 1.056 285 D HN 0.481 nan 8.370 nan 0.000 0.499 286 L N 3.230 124.454 121.223 0.002 0.000 2.456 286 L HA -0.046 4.293 4.340 -0.002 0.000 0.224 286 L C 2.230 179.094 176.870 -0.009 0.000 1.148 286 L CA 0.510 55.292 54.840 -0.097 0.000 0.825 286 L CB -0.094 41.752 42.059 -0.355 0.000 0.937 286 L HN 0.234 nan 8.230 nan 0.000 0.450 287 R N -0.221 120.274 120.500 -0.009 0.000 2.148 287 R HA -0.059 4.280 4.340 -0.002 0.000 0.223 287 R C 1.698 178.015 176.300 0.029 0.000 1.088 287 R CA 1.650 57.754 56.100 0.007 0.000 0.985 287 R CB -0.171 30.126 30.300 -0.005 0.000 0.880 287 R HN 0.424 nan 8.270 nan 0.000 0.451 288 T N -2.865 111.709 114.554 0.034 0.000 3.111 288 T HA 0.269 4.618 4.350 -0.002 0.000 0.284 288 T C 0.545 175.256 174.700 0.018 0.000 0.983 288 T CA -0.487 61.629 62.100 0.027 0.000 0.900 288 T CB 0.106 68.989 68.868 0.025 0.000 1.132 288 T HN 0.043 nan 8.240 nan 0.000 0.531 289 I N 4.320 124.912 120.570 0.035 0.000 2.752 289 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 289 I C 0.743 176.888 176.117 0.046 0.000 1.197 289 I CA -0.084 61.241 61.300 0.041 0.000 1.432 289 I CB 0.659 38.723 38.000 0.108 0.000 1.359 289 I HN 0.504 nan 8.210 nan 0.000 0.571 290 S N 5.971 121.681 115.700 0.016 0.000 2.593 290 S HA 0.284 4.753 4.470 -0.002 0.000 0.269 290 S C 1.155 175.768 174.600 0.021 0.000 1.334 290 S CA -0.202 58.004 58.200 0.010 0.000 1.015 290 S CB 1.634 64.828 63.200 -0.011 0.000 0.912 290 S HN 0.809 nan 8.310 nan 0.000 0.541 291 A N 0.929 123.753 122.820 0.007 0.000 1.908 291 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 291 A C 2.314 179.897 177.584 -0.002 0.000 1.181 291 A CA 1.859 53.894 52.037 -0.003 0.000 0.627 291 A CB -1.203 17.790 19.000 -0.011 0.000 0.818 291 A HN 0.951 nan 8.150 nan 0.000 0.445 292 Q N -0.506 119.291 119.800 -0.005 0.000 2.084 292 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 292 Q C 1.753 177.753 176.000 0.001 0.000 0.978 292 Q CA 1.702 57.499 55.803 -0.009 0.000 0.844 292 Q CB -0.102 28.623 28.738 -0.023 0.000 0.898 292 Q HN 0.673 nan 8.270 nan 0.000 0.426 293 N N -0.060 118.646 118.700 0.009 0.000 2.270 293 N HA -0.125 4.614 4.740 -0.002 0.000 0.181 293 N C 1.611 177.176 175.510 0.092 0.000 1.016 293 N CA 0.966 54.035 53.050 0.031 0.000 0.870 293 N CB -0.167 38.326 38.487 0.011 0.000 0.979 293 N HN 0.349 nan 8.380 nan 0.000 0.431 294 M N 0.997 120.652 119.600 0.092 0.000 2.117 294 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 294 M C 0.771 177.062 176.300 -0.014 0.000 1.065 294 M CA 1.632 56.974 55.300 0.069 0.000 1.114 294 M CB 0.026 32.615 32.600 -0.019 0.000 1.361 294 M HN -0.127 nan 8.290 nan 0.000 0.408 295 D N 0.682 121.082 120.400 -0.001 0.000 2.149 295 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 295 D C 1.848 178.199 176.300 0.085 0.000 0.990 295 D CA 1.474 55.485 54.000 0.017 0.000 0.839 295 D CB -0.395 40.420 40.800 0.024 0.000 0.948 295 D HN 0.474 nan 8.370 nan 0.000 0.460 296 I N 0.152 120.789 120.570 0.113 0.000 2.163 296 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 296 I C 2.301 178.537 176.117 0.198 0.000 1.081 296 I CA 0.775 62.192 61.300 0.194 0.000 1.353 296 I CB -0.153 37.927 38.000 0.133 0.000 1.054 296 I HN -0.048 nan 8.210 nan 0.000 0.407 297 L N -0.193 121.147 121.223 0.195 0.000 2.291 297 L HA -0.143 4.196 4.340 -0.002 0.000 0.214 297 L C 1.883 178.950 176.870 0.328 0.000 1.120 297 L CA 1.068 56.083 54.840 0.292 0.000 0.799 297 L CB -0.313 41.962 42.059 0.360 0.000 0.925 297 L HN 0.321 nan 8.230 nan 0.000 0.446 298 Q N -0.632 119.248 119.800 0.134 0.000 2.220 298 Q HA 0.080 4.419 4.340 -0.002 0.000 0.205 298 Q C 0.159 176.181 176.000 0.037 0.000 0.865 298 Q CA -0.344 55.492 55.803 0.055 0.000 0.960 298 Q CB 0.224 28.842 28.738 -0.200 0.000 1.097 298 Q HN 0.276 nan 8.270 nan 0.000 0.493 299 N N 2.410 121.148 118.700 0.063 0.000 2.414 299 N HA -0.028 4.711 4.740 -0.002 0.000 0.268 299 N C -2.004 173.496 175.510 -0.018 0.000 1.286 299 N CA -0.958 52.102 53.050 0.018 0.000 0.896 299 N CB 1.148 39.642 38.487 0.012 0.000 1.093 299 N HN -0.011 nan 8.380 nan 0.000 0.480 300 P HA -0.106 nan 4.420 nan 0.000 0.217 300 P C 1.553 178.791 177.300 -0.102 0.000 1.151 300 P CA 0.390 63.452 63.100 -0.062 0.000 0.828 300 P CB 0.312 31.973 31.700 -0.065 0.000 0.788 301 L N -1.338 119.810 121.223 -0.125 0.000 2.093 301 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 301 L C 2.333 179.099 176.870 -0.174 0.000 1.085 301 L CA 1.818 56.544 54.840 -0.191 0.000 0.755 301 L CB -1.349 40.595 42.059 -0.192 0.000 0.904 301 L HN -0.123 nan 8.230 nan 0.000 0.435 302 M N -0.463 119.053 119.600 -0.139 0.000 2.080 302 M HA -0.221 4.258 4.480 -0.002 0.000 0.260 302 M C 2.105 178.354 176.300 -0.084 0.000 1.068 302 M CA 2.010 57.241 55.300 -0.115 0.000 1.109 302 M CB -0.476 32.059 32.600 -0.108 0.000 1.342 302 M HN 0.275 nan 8.290 nan 0.000 0.405 303 I N -0.479 120.047 120.570 -0.074 0.000 2.226 303 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 303 I C 2.443 178.495 176.117 -0.108 0.000 1.100 303 I CA 1.493 62.740 61.300 -0.088 0.000 1.374 303 I CB -0.647 37.304 38.000 -0.082 0.000 1.057 303 I HN 0.377 nan 8.210 nan 0.000 0.413 304 K N 1.554 121.882 120.400 -0.120 0.000 2.044 304 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 304 K C 2.113 178.645 176.600 -0.113 0.000 1.049 304 K CA 1.818 58.025 56.287 -0.133 0.000 0.927 304 K CB -0.171 32.214 32.500 -0.193 0.000 0.713 304 K HN 0.262 nan 8.250 nan 0.000 0.443 305 I N 1.465 121.968 120.570 -0.113 0.000 2.202 305 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 305 I C 2.596 178.687 176.117 -0.043 0.000 1.091 305 I CA 1.191 62.465 61.300 -0.043 0.000 1.368 305 I CB -0.538 37.459 38.000 -0.006 0.000 1.058 305 I HN 0.392 nan 8.210 nan 0.000 0.410 306 N N 0.920 119.575 118.700 -0.075 0.000 2.104 306 N HA -0.213 4.526 4.740 -0.002 0.000 0.190 306 N C 1.429 176.846 175.510 -0.154 0.000 1.024 306 N CA 1.291 54.274 53.050 -0.113 0.000 0.853 306 N CB 0.081 38.497 38.487 -0.119 0.000 1.008 306 N HN 0.366 nan 8.380 nan 0.000 0.424 307 Q N 1.185 120.908 119.800 -0.127 0.000 2.282 307 Q HA 0.028 4.367 4.340 -0.002 0.000 0.205 307 Q C -0.672 175.295 176.000 -0.054 0.000 0.915 307 Q CA -0.063 55.670 55.803 -0.116 0.000 0.949 307 Q CB -0.702 27.973 28.738 -0.106 0.000 1.035 307 Q HN 0.396 nan 8.270 nan 0.000 0.484 308 D N 1.346 121.729 120.400 -0.029 0.000 2.487 308 D HA -0.040 4.599 4.640 -0.002 0.000 0.243 308 D C -1.454 174.880 176.300 0.056 0.000 1.154 308 D CA -1.111 52.903 54.000 0.024 0.000 0.876 308 D CB 1.140 41.973 40.800 0.055 0.000 1.161 308 D HN -0.064 nan 8.370 nan 0.000 0.478 309 P HA -0.114 nan 4.420 nan 0.000 0.219 309 P C 1.237 178.594 177.300 0.094 0.000 1.146 309 P CA 0.826 63.970 63.100 0.074 0.000 0.808 309 P CB 0.150 31.882 31.700 0.054 0.000 0.779 310 L N -1.964 119.314 121.223 0.092 0.000 2.201 310 L HA 0.015 4.354 4.340 -0.002 0.000 0.212 310 L C 1.570 178.514 176.870 0.123 0.000 1.105 310 L CA 1.069 55.964 54.840 0.091 0.000 0.775 310 L CB -1.474 40.635 42.059 0.083 0.000 0.913 310 L HN 0.127 nan 8.230 nan 0.000 0.440 311 G N 1.395 110.310 108.800 0.191 0.000 2.305 311 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.287 311 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.287 311 G C 0.094 175.153 174.900 0.265 0.000 1.036 311 G CA 0.040 45.358 45.100 0.363 0.000 0.887 311 G HN 0.351 nan 8.290 nan 0.000 0.505 312 I N 0.463 121.132 120.570 0.165 0.000 2.312 312 I HA 0.184 4.353 4.170 -0.002 0.000 0.291 312 I C 0.938 177.128 176.117 0.121 0.000 1.031 312 I CA -0.421 60.950 61.300 0.119 0.000 1.293 312 I CB 1.260 39.310 38.000 0.082 0.000 1.403 312 I HN 0.328 nan 8.210 nan 0.000 0.484 313 Q N 4.770 124.645 119.800 0.125 0.000 2.337 313 Q HA 0.243 4.582 4.340 -0.002 0.000 0.270 313 Q C 0.434 176.473 176.000 0.064 0.000 1.002 313 Q CA -0.166 55.694 55.803 0.095 0.000 0.888 313 Q CB 1.061 29.857 28.738 0.097 0.000 1.222 313 Q HN 0.808 nan 8.270 nan 0.000 0.400 314 G N 3.390 112.222 108.800 0.055 0.000 2.621 314 G HA2 0.395 4.354 3.960 -0.002 0.000 0.271 314 G HA3 0.395 4.354 3.960 -0.002 0.000 0.271 314 G C -0.730 174.215 174.900 0.075 0.000 1.236 314 G CA -0.483 44.656 45.100 0.065 0.000 0.958 314 G HN 0.691 nan 8.290 nan 0.000 0.512 315 R N -1.285 119.264 120.500 0.081 0.000 2.808 315 R HA 0.373 4.712 4.340 -0.002 0.000 0.272 315 R C -0.350 175.950 176.300 -0.000 0.000 0.995 315 R CA -0.978 55.149 56.100 0.045 0.000 0.917 315 R CB 2.121 32.411 30.300 -0.018 0.000 1.217 315 R HN 0.485 nan 8.270 nan 0.000 0.471 316 R N 3.019 123.402 120.500 -0.196 0.000 2.316 316 R HA 0.126 4.465 4.340 -0.002 0.000 0.314 316 R C 0.652 176.780 176.300 -0.285 0.000 1.069 316 R CA 0.210 55.944 56.100 -0.610 0.000 0.959 316 R CB 0.425 30.251 30.300 -0.790 0.000 0.987 316 R HN 0.749 nan 8.270 nan 0.000 0.446 317 I N -0.106 120.341 120.570 -0.205 0.000 4.035 317 I HA 0.289 4.458 4.170 -0.002 0.000 0.321 317 I C 0.317 176.447 176.117 0.022 0.000 1.289 317 I CA -0.044 61.213 61.300 -0.071 0.000 1.236 317 I CB 0.238 38.221 38.000 -0.029 0.000 1.076 317 I HN 0.447 nan 8.210 nan 0.000 0.418 318 H N 1.980 120.973 119.070 -0.129 0.000 3.038 318 H HA 0.510 5.066 4.556 -0.001 0.000 0.362 318 H C -1.689 173.584 175.328 -0.092 0.000 1.167 318 H CA -0.768 55.242 56.048 -0.063 0.000 1.197 318 H CB 2.725 32.504 29.762 0.029 0.000 1.840 318 H HN 0.037 nan 8.280 nan 0.000 0.540 319 K N 3.650 123.858 120.400 -0.321 0.000 2.541 319 K HA 0.223 4.542 4.320 -0.002 0.000 0.250 319 K C -1.022 175.471 176.600 -0.179 0.000 0.950 319 K CA -0.592 55.586 56.287 -0.182 0.000 0.805 319 K CB 1.642 34.037 32.500 -0.175 0.000 1.166 319 K HN 0.589 nan 8.250 nan 0.000 0.430 320 E N 2.848 123.028 120.200 -0.033 0.000 2.227 320 E HA 0.125 4.474 4.350 -0.002 0.000 0.268 320 E C 0.400 176.984 176.600 -0.026 0.000 0.990 320 E CA -0.503 55.914 56.400 0.029 0.000 0.856 320 E CB 1.753 31.545 29.700 0.154 0.000 1.159 320 E HN 0.601 nan 8.360 nan 0.000 0.401 321 K N -0.499 119.897 120.400 -0.006 0.000 2.362 321 K HA -0.077 4.242 4.320 -0.002 0.000 0.200 321 K C 1.474 178.048 176.600 -0.042 0.000 1.046 321 K CA 1.215 57.489 56.287 -0.022 0.000 0.952 321 K CB -0.101 32.398 32.500 -0.003 0.000 0.753 321 K HN 0.301 nan 8.250 nan 0.000 0.466 322 S N 1.391 117.062 115.700 -0.049 0.000 2.603 322 S HA 0.028 4.497 4.470 -0.002 0.000 0.229 322 S C 1.026 175.453 174.600 -0.288 0.000 0.972 322 S CA 0.378 58.477 58.200 -0.169 0.000 0.935 322 S CB -0.817 62.271 63.200 -0.188 0.000 0.769 322 S HN 0.481 nan 8.310 nan 0.000 0.536 323 L N -0.601 120.511 121.223 -0.186 0.000 4.291 323 L HA -0.125 4.214 4.340 -0.002 0.000 0.413 323 L C -0.648 176.072 176.870 -0.250 0.000 1.162 323 L CA -0.154 54.571 54.840 -0.192 0.000 0.961 323 L CB -1.891 40.063 42.059 -0.175 0.000 2.095 323 L HN 0.389 nan 8.230 nan 0.000 0.838 324 I N 1.238 121.650 120.570 -0.263 0.000 2.342 324 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 324 I C 0.954 176.974 176.117 -0.162 0.000 1.010 324 I CA 0.253 61.383 61.300 -0.284 0.000 1.308 324 I CB 1.114 38.822 38.000 -0.487 0.000 1.400 324 I HN 0.135 nan 8.210 nan 0.000 0.488 325 E N 4.808 124.968 120.200 -0.066 0.000 2.191 325 E HA 0.578 4.927 4.350 -0.002 0.000 0.274 325 E C -1.128 175.528 176.600 0.093 0.000 0.948 325 E CA -0.763 55.657 56.400 0.034 0.000 0.802 325 E CB 2.821 32.627 29.700 0.177 0.000 1.137 325 E HN 0.265 nan 8.360 nan 0.000 0.397 326 V N 3.336 123.254 119.914 0.006 0.000 2.448 326 V HA 0.309 4.428 4.120 -0.002 0.000 0.295 326 V C -1.140 174.876 176.094 -0.130 0.000 1.025 326 V CA -0.804 61.493 62.300 -0.005 0.000 0.859 326 V CB 0.454 32.306 31.823 0.050 0.000 0.988 326 V HN 0.565 nan 8.190 nan 0.000 0.431 327 Y N 4.032 124.286 120.300 -0.076 0.000 2.420 327 Y HA 0.748 5.297 4.550 -0.002 0.000 0.334 327 Y C 0.210 176.063 175.900 -0.080 0.000 1.094 327 Y CA -0.928 57.140 58.100 -0.053 0.000 1.126 327 Y CB 1.960 40.395 38.460 -0.041 0.000 1.217 327 Y HN 0.443 nan 8.280 nan 0.000 0.462 328 M N 3.920 123.579 119.600 0.097 0.000 2.326 328 M HA 0.425 4.904 4.480 -0.002 0.000 0.292 328 M C -1.763 174.579 176.300 0.070 0.000 1.081 328 M CA -0.574 54.764 55.300 0.063 0.000 0.919 328 M CB 2.164 34.777 32.600 0.021 0.000 1.634 328 M HN 0.867 nan 8.290 nan 0.000 0.451 329 R N 5.706 126.255 120.500 0.082 0.000 2.439 329 R HA 0.644 4.983 4.340 -0.002 0.000 0.310 329 R C -2.735 173.620 176.300 0.092 0.000 0.955 329 R CA -1.386 54.761 56.100 0.079 0.000 0.853 329 R CB 2.005 32.352 30.300 0.077 0.000 1.171 329 R HN 0.332 nan 8.270 nan 0.000 0.449 330 P HA 0.172 nan 4.420 nan 0.000 0.275 330 P C -0.852 176.511 177.300 0.105 0.000 1.227 330 P CA -0.062 63.089 63.100 0.085 0.000 0.781 330 P CB 0.815 32.550 31.700 0.058 0.000 0.906 331 L N 0.687 121.985 121.223 0.126 0.000 2.257 331 L HA 0.533 4.872 4.340 -0.002 0.000 0.257 331 L C 0.631 177.576 176.870 0.126 0.000 1.033 331 L CA -1.062 53.862 54.840 0.140 0.000 0.835 331 L CB 1.674 43.858 42.059 0.207 0.000 1.398 331 L HN 0.309 nan 8.230 nan 0.000 0.429 332 S N -0.685 115.087 115.700 0.120 0.000 2.600 332 S HA 0.189 4.658 4.470 -0.002 0.000 0.265 332 S C 0.341 175.005 174.600 0.107 0.000 1.325 332 S CA -0.297 57.962 58.200 0.099 0.000 1.002 332 S CB 0.667 63.915 63.200 0.080 0.000 0.921 332 S HN 0.724 nan 8.310 nan 0.000 0.554 333 N N 0.808 119.558 118.700 0.084 0.000 2.747 333 N HA -0.173 4.566 4.740 -0.002 0.000 0.249 333 N C -0.346 175.218 175.510 0.091 0.000 1.107 333 N CA 1.127 54.223 53.050 0.077 0.000 0.707 333 N CB -1.683 36.848 38.487 0.073 0.000 1.054 333 N HN 0.873 nan 8.380 nan 0.000 0.555 334 K N -4.229 116.230 120.400 0.098 0.000 3.274 334 K HA -0.257 4.062 4.320 -0.002 0.000 0.300 334 K C 0.295 176.991 176.600 0.161 0.000 1.230 334 K CA 1.226 57.586 56.287 0.121 0.000 0.884 334 K CB -1.738 30.824 32.500 0.104 0.000 1.242 334 K HN 0.528 nan 8.250 nan 0.000 0.467 335 A N 0.744 123.648 122.820 0.139 0.000 2.257 335 A HA 0.711 5.029 4.320 -0.002 0.000 0.289 335 A C 0.166 177.831 177.584 0.135 0.000 1.095 335 A CA -0.154 51.945 52.037 0.103 0.000 0.836 335 A CB 1.035 20.044 19.000 0.015 0.000 1.111 335 A HN 0.135 nan 8.150 nan 0.000 0.497 336 S N -1.304 114.457 115.700 0.102 0.000 2.588 336 S HA 0.721 5.190 4.470 -0.002 0.000 0.275 336 S C -0.615 174.085 174.600 0.167 0.000 1.130 336 S CA 0.004 58.306 58.200 0.170 0.000 0.855 336 S CB 1.899 65.268 63.200 0.282 0.000 1.116 336 S HN 1.458 nan 8.310 nan 0.000 0.472 337 A N 2.007 124.940 122.820 0.187 0.000 2.318 337 A HA 0.811 5.130 4.320 -0.002 0.000 0.324 337 A C -1.090 176.564 177.584 0.117 0.000 1.170 337 A CA -0.507 51.641 52.037 0.185 0.000 0.810 337 A CB 0.237 19.337 19.000 0.167 0.000 1.198 337 A HN 0.729 nan 8.150 nan 0.000 0.484 338 L N 2.956 124.222 121.223 0.073 0.000 2.333 338 L HA 0.524 4.863 4.340 -0.002 0.000 0.280 338 L C -0.896 175.821 176.870 -0.256 0.000 1.004 338 L CA -0.850 53.898 54.840 -0.153 0.000 0.820 338 L CB 2.031 43.893 42.059 -0.329 0.000 1.247 338 L HN 0.423 nan 8.230 nan 0.000 0.416 339 V N 3.691 123.458 119.914 -0.244 0.000 2.357 339 V HA 0.356 4.475 4.120 -0.002 0.000 0.284 339 V C -0.502 175.476 176.094 -0.194 0.000 1.018 339 V CA -0.401 61.819 62.300 -0.133 0.000 0.841 339 V CB 1.193 33.008 31.823 -0.014 0.000 0.991 339 V HN 0.364 nan 8.190 nan 0.000 0.437 340 F N 5.565 125.571 119.950 0.094 0.000 2.390 340 F HA 0.479 5.006 4.527 0.000 0.000 0.361 340 F C -0.178 175.736 175.800 0.190 0.000 1.124 340 F CA -0.484 57.553 58.000 0.062 0.000 1.149 340 F CB 0.649 39.617 39.000 -0.054 0.000 1.160 340 F HN 0.426 nan 8.300 nan 0.000 0.501 341 F N 2.862 122.912 119.950 0.167 0.000 2.449 341 F HA 0.478 5.004 4.527 -0.002 0.000 0.342 341 F C -0.119 175.742 175.800 0.102 0.000 1.127 341 F CA -0.722 57.374 58.000 0.161 0.000 0.975 341 F CB 1.104 40.236 39.000 0.220 0.000 1.146 341 F HN 0.342 nan 8.300 nan 0.000 0.444 342 S N 5.385 120.951 115.700 -0.223 0.000 2.422 342 S HA 0.231 4.700 4.470 -0.002 0.000 0.298 342 S C 0.309 174.541 174.600 -0.613 0.000 1.118 342 S CA -0.676 57.313 58.200 -0.350 0.000 1.083 342 S CB 0.449 63.578 63.200 -0.119 0.000 0.971 342 S HN 0.890 nan 8.310 nan 0.000 0.478 343 C N 5.370 124.340 119.300 -0.549 0.000 2.673 343 C HA 0.283 4.742 4.460 -0.002 0.000 0.274 343 C C 1.287 176.188 174.990 -0.147 0.000 1.276 343 C CA -0.462 58.344 59.018 -0.353 0.000 1.701 343 C CB -1.821 25.755 27.740 -0.274 0.000 1.836 343 C HN 0.750 nan 8.230 nan 0.000 0.596 344 R N 1.307 121.714 120.500 -0.156 0.000 2.694 344 R HA 0.248 4.587 4.340 -0.002 0.000 0.268 344 R C 0.885 177.171 176.300 -0.023 0.000 1.061 344 R CA 0.714 56.761 56.100 -0.088 0.000 1.133 344 R CB 0.201 30.436 30.300 -0.108 0.000 1.020 344 R HN 0.433 nan 8.270 nan 0.000 0.475 345 T N -2.952 111.604 114.554 0.004 0.000 3.380 345 T HA 0.079 4.428 4.350 -0.002 0.000 0.289 345 T C 0.035 174.749 174.700 0.023 0.000 1.012 345 T CA -0.492 61.624 62.100 0.027 0.000 0.944 345 T CB -0.059 68.841 68.868 0.053 0.000 1.172 345 T HN 0.651 nan 8.240 nan 0.000 0.502 346 D N 1.857 122.270 120.400 0.022 0.000 3.154 346 D HA 0.302 4.940 4.640 -0.002 0.000 0.278 346 D C 0.757 177.077 176.300 0.034 0.000 1.460 346 D CA 0.225 54.243 54.000 0.031 0.000 1.114 346 D CB 0.049 40.873 40.800 0.040 0.000 1.151 346 D HN 0.610 nan 8.370 nan 0.000 0.376 347 M N -2.570 117.060 119.600 0.050 0.000 2.880 347 M HA 0.594 5.073 4.480 -0.002 0.000 0.269 347 M C -3.012 173.335 176.300 0.077 0.000 1.248 347 M CA -1.843 53.488 55.300 0.051 0.000 0.821 347 M CB 2.059 34.688 32.600 0.048 0.000 1.650 347 M HN -0.380 nan 8.290 nan 0.000 0.479 348 P HA 0.037 nan 4.420 nan 0.000 0.265 348 P C -1.949 175.428 177.300 0.129 0.000 1.187 348 P CA 0.602 63.749 63.100 0.079 0.000 0.766 348 P CB -0.020 31.706 31.700 0.043 0.000 0.820 349 Y N 2.675 122.978 120.300 0.005 0.000 2.350 349 Y HA 0.402 4.952 4.550 0.001 0.000 0.338 349 Y C 0.186 176.083 175.900 -0.006 0.000 0.961 349 Y CA -0.973 57.132 58.100 0.008 0.000 1.100 349 Y CB 1.514 39.983 38.460 0.015 0.000 1.179 349 Y HN 0.199 nan 8.280 nan 0.000 0.454 350 R N 5.568 125.760 120.500 -0.513 0.000 2.248 350 R HA 0.128 4.467 4.340 -0.002 0.000 0.337 350 R C -1.624 174.277 176.300 -0.664 0.000 1.106 350 R CA -0.480 55.335 56.100 -0.474 0.000 0.959 350 R CB 0.273 30.321 30.300 -0.420 0.000 1.075 350 R HN 0.566 nan 8.270 nan 0.000 0.480 351 Y N 4.242 124.298 120.300 -0.406 0.000 2.367 351 Y HA 0.158 4.708 4.550 0.000 0.000 0.342 351 Y C -0.405 175.264 175.900 -0.385 0.000 0.979 351 Y CA -0.737 57.245 58.100 -0.196 0.000 1.161 351 Y CB 0.465 38.952 38.460 0.045 0.000 1.155 351 Y HN 0.475 nan 8.280 nan 0.000 0.503 352 H N 4.623 123.359 119.070 -0.556 0.000 2.517 352 H HA 0.489 5.044 4.556 -0.002 0.000 0.317 352 H C -0.410 174.376 175.328 -0.903 0.000 1.080 352 H CA -0.314 55.380 56.048 -0.590 0.000 1.301 352 H CB 1.938 31.490 29.762 -0.350 0.000 1.425 352 H HN 0.682 nan 8.280 nan 0.000 0.471 353 S N 1.492 116.643 115.700 -0.915 0.000 2.757 353 S HA 0.602 5.071 4.470 -0.002 0.000 0.285 353 S C -1.194 172.715 174.600 -1.152 0.000 1.196 353 S CA -0.418 57.208 58.200 -0.957 0.000 0.856 353 S CB 1.475 64.138 63.200 -0.895 0.000 1.212 353 S HN 0.780 nan 8.310 nan 0.000 0.516 354 S N 0.153 115.410 115.700 -0.737 0.000 2.570 354 S HA 0.515 4.983 4.470 -0.002 0.000 0.270 354 S C 0.475 175.112 174.600 0.062 0.000 1.149 354 S CA -0.836 57.148 58.200 -0.359 0.000 0.837 354 S CB 0.628 63.732 63.200 -0.161 0.000 1.124 354 S HN 0.589 nan 8.310 nan 0.000 0.465 355 L N 1.297 122.683 121.223 0.271 0.000 2.131 355 L HA 0.060 4.399 4.340 -0.002 0.000 0.210 355 L C 2.705 179.729 176.870 0.258 0.000 1.092 355 L CA 1.694 56.649 54.840 0.193 0.000 0.759 355 L CB -1.009 40.946 42.059 -0.172 0.000 0.903 355 L HN 1.011 nan 8.230 nan 0.000 0.435 356 G N -0.735 108.163 108.800 0.163 0.000 2.432 356 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 356 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 356 G C 1.487 176.446 174.900 0.099 0.000 1.135 356 G CA 0.294 45.477 45.100 0.138 0.000 0.767 356 G HN 0.421 nan 8.290 nan 0.000 0.550 357 Q N -0.638 119.194 119.800 0.053 0.000 2.378 357 Q HA 0.229 4.568 4.340 -0.002 0.000 0.205 357 Q C 1.536 177.544 176.000 0.015 0.000 0.954 357 Q CA 0.249 56.052 55.803 -0.000 0.000 0.901 357 Q CB 0.087 28.770 28.738 -0.090 0.000 0.981 357 Q HN 0.426 nan 8.270 nan 0.000 0.483 358 L N 0.506 121.808 121.223 0.131 0.000 2.872 358 L HA 0.207 4.545 4.340 -0.002 0.000 0.245 358 L C -0.431 176.529 176.870 0.150 0.000 1.211 358 L CA -0.420 54.530 54.840 0.183 0.000 1.013 358 L CB 0.106 42.371 42.059 0.343 0.000 1.326 358 L HN 0.123 nan 8.230 nan 0.000 0.525 359 N N 0.000 118.762 118.700 0.102 0.000 2.758 359 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 359 N C -0.627 174.814 175.510 -0.114 0.000 1.076 359 N CA 0.879 53.926 53.050 -0.005 0.000 0.696 359 N CB -1.525 36.924 38.487 -0.063 0.000 0.979 359 N HN 0.183 nan 8.380 nan 0.000 0.550 360 F N 0.114 120.080 119.950 0.026 0.000 2.379 360 F HA 0.344 4.872 4.527 0.000 0.000 0.332 360 F C 1.463 177.319 175.800 0.095 0.000 1.096 360 F CA -0.317 57.704 58.000 0.036 0.000 1.105 360 F CB 0.947 39.906 39.000 -0.067 0.000 1.189 360 F HN -0.185 nan 8.300 nan 0.000 0.515 361 T N 1.439 116.178 114.554 0.309 0.000 2.907 361 T HA 0.393 4.742 4.350 -0.002 0.000 0.298 361 T C 0.620 175.462 174.700 0.237 0.000 1.017 361 T CA -0.593 61.636 62.100 0.215 0.000 1.118 361 T CB 0.966 69.933 68.868 0.164 0.000 0.948 361 T HN 0.803 nan 8.240 nan 0.000 0.531 362 G N 0.615 109.507 108.800 0.152 0.000 2.699 362 G HA2 0.341 4.300 3.960 -0.002 0.000 0.246 362 G HA3 0.341 4.300 3.960 -0.002 0.000 0.246 362 G C 0.908 175.867 174.900 0.099 0.000 1.219 362 G CA 0.017 45.192 45.100 0.125 0.000 0.866 362 G HN 1.662 nan 8.290 nan 0.000 0.572 363 S N -2.650 113.095 115.700 0.075 0.000 2.314 363 S HA -0.297 4.172 4.470 -0.002 0.000 0.232 363 S C 0.668 175.272 174.600 0.006 0.000 1.223 363 S CA 1.326 59.549 58.200 0.038 0.000 1.673 363 S CB -2.083 61.132 63.200 0.024 0.000 2.201 363 S HN 1.404 nan 8.310 nan 0.000 0.619 364 V N 3.085 122.997 119.914 -0.002 0.000 2.585 364 V HA 0.405 4.524 4.120 -0.002 0.000 0.296 364 V C 0.761 176.727 176.094 -0.213 0.000 1.035 364 V CA 0.411 62.612 62.300 -0.165 0.000 1.084 364 V CB 0.519 32.170 31.823 -0.287 0.000 0.953 364 V HN 0.486 nan 8.190 nan 0.000 0.483 365 I N 5.307 125.717 120.570 -0.268 0.000 2.385 365 I HA 0.442 4.611 4.170 -0.002 0.000 0.294 365 I C -0.589 175.312 176.117 -0.361 0.000 0.988 365 I CA -0.315 60.875 61.300 -0.183 0.000 1.265 365 I CB 0.969 38.911 38.000 -0.096 0.000 1.388 365 I HN 0.476 nan 8.210 nan 0.000 0.480 366 Y N 3.373 123.594 120.300 -0.132 0.000 2.549 366 Y HA 0.564 5.112 4.550 -0.003 0.000 0.339 366 Y C -0.036 175.657 175.900 -0.345 0.000 1.053 366 Y CA -0.740 57.216 58.100 -0.241 0.000 1.105 366 Y CB 1.690 39.984 38.460 -0.278 0.000 1.258 366 Y HN 0.474 nan 8.280 nan 0.000 0.478 367 E N 0.854 120.801 120.200 -0.422 0.000 2.293 367 E HA 0.810 5.159 4.350 -0.002 0.000 0.270 367 E C -1.772 174.266 176.600 -0.936 0.000 0.879 367 E CA -1.009 55.011 56.400 -0.634 0.000 0.756 367 E CB 1.691 31.033 29.700 -0.596 0.000 1.208 367 E HN 0.722 nan 8.360 nan 0.000 0.428 368 A N 3.612 126.002 122.820 -0.718 0.000 2.355 368 A HA 0.414 4.733 4.320 -0.002 0.000 0.317 368 A C -1.136 176.176 177.584 -0.453 0.000 1.094 368 A CA -0.622 51.000 52.037 -0.691 0.000 0.764 368 A CB 1.659 19.936 19.000 -1.204 0.000 1.230 368 A HN 0.601 nan 8.150 nan 0.000 0.448 369 Q N 1.810 121.541 119.800 -0.116 0.000 2.325 369 Q HA 0.220 4.559 4.340 -0.002 0.000 0.262 369 Q C -1.068 174.934 176.000 0.003 0.000 0.968 369 Q CA -0.643 55.157 55.803 -0.005 0.000 0.877 369 Q CB 1.185 30.045 28.738 0.202 0.000 1.253 369 Q HN 0.780 nan 8.270 nan 0.000 0.448 370 D N 3.712 124.092 120.400 -0.034 0.000 2.382 370 D HA -0.024 4.615 4.640 -0.002 0.000 0.259 370 D C 0.809 177.193 176.300 0.139 0.000 1.224 370 D CA 0.155 54.250 54.000 0.158 0.000 0.894 370 D CB 1.385 42.292 40.800 0.178 0.000 1.127 370 D HN 0.479 nan 8.370 nan 0.000 0.487 371 V N 5.069 125.060 119.914 0.129 0.000 2.407 371 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 371 V C 1.504 177.521 176.094 -0.129 0.000 1.055 371 V CA 1.388 63.657 62.300 -0.052 0.000 1.049 371 V CB -0.703 31.018 31.823 -0.171 0.000 0.662 371 V HN 0.610 nan 8.190 nan 0.000 0.455 372 Y N 0.578 120.948 120.300 0.116 0.000 2.347 372 Y HA -0.054 4.495 4.550 -0.003 0.000 0.294 372 Y C 2.785 178.725 175.900 0.067 0.000 1.117 372 Y CA 1.160 59.310 58.100 0.083 0.000 1.184 372 Y CB -0.443 38.069 38.460 0.086 0.000 1.047 372 Y HN 0.372 nan 8.280 nan 0.000 0.546 373 S N -1.674 114.162 115.700 0.226 0.000 2.486 373 S HA 0.250 4.719 4.470 -0.002 0.000 0.220 373 S C 1.979 176.634 174.600 0.092 0.000 1.011 373 S CA 0.621 58.907 58.200 0.144 0.000 0.921 373 S CB -0.075 63.205 63.200 0.133 0.000 0.785 373 S HN 0.573 nan 8.310 nan 0.000 0.517 374 G N 1.239 110.087 108.800 0.080 0.000 2.205 374 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.261 374 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.261 374 G C -0.330 174.588 174.900 0.031 0.000 0.980 374 G CA 0.200 45.328 45.100 0.046 0.000 0.632 374 G HN 0.565 nan 8.290 nan 0.000 0.533 375 D N 0.264 120.682 120.400 0.031 0.000 2.443 375 D HA 0.396 5.035 4.640 -0.002 0.000 0.239 375 D C 0.744 177.012 176.300 -0.054 0.000 1.136 375 D CA 0.452 54.452 54.000 -0.001 0.000 0.879 375 D CB 0.966 41.773 40.800 0.012 0.000 1.195 375 D HN 0.325 nan 8.370 nan 0.000 0.443 376 I N 2.447 122.975 120.570 -0.069 0.000 2.362 376 I HA 0.218 4.387 4.170 -0.002 0.000 0.289 376 I C -0.299 175.712 176.117 -0.178 0.000 0.994 376 I CA -0.724 60.507 61.300 -0.115 0.000 1.158 376 I CB 1.213 39.187 38.000 -0.043 0.000 1.315 376 I HN 0.069 nan 8.210 nan 0.000 0.451 377 I N 5.804 126.179 120.570 -0.325 0.000 2.330 377 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 377 I C 0.239 176.161 176.117 -0.325 0.000 1.001 377 I CA 0.276 61.368 61.300 -0.348 0.000 1.193 377 I CB 1.500 39.157 38.000 -0.571 0.000 1.345 377 I HN 0.430 nan 8.210 nan 0.000 0.461 378 S N 3.649 119.232 115.700 -0.195 0.000 2.648 378 S HA 0.750 5.219 4.470 -0.002 0.000 0.305 378 S C 0.654 175.190 174.600 -0.106 0.000 1.094 378 S CA 0.023 58.129 58.200 -0.157 0.000 0.983 378 S CB 1.357 64.497 63.200 -0.100 0.000 1.101 378 S HN 1.156 nan 8.310 nan 0.000 0.514 379 G N 1.571 110.320 108.800 -0.085 0.000 2.272 379 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.280 379 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.280 379 G C -0.315 174.578 174.900 -0.013 0.000 1.067 379 G CA 0.282 45.356 45.100 -0.042 0.000 0.902 379 G HN 0.656 nan 8.290 nan 0.000 0.500 380 L N 0.676 121.892 121.223 -0.012 0.000 2.268 380 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 380 L C 1.337 178.287 176.870 0.133 0.000 1.064 380 L CA -0.667 54.204 54.840 0.052 0.000 0.824 380 L CB 0.433 42.493 42.059 0.001 0.000 1.202 380 L HN 0.256 nan 8.230 nan 0.000 0.433 381 R N 1.350 121.921 120.500 0.118 0.000 2.546 381 R HA 0.184 4.523 4.340 -0.002 0.000 0.266 381 R C 0.295 176.690 176.300 0.158 0.000 1.086 381 R CA -1.041 55.144 56.100 0.141 0.000 1.160 381 R CB 0.873 31.224 30.300 0.086 0.000 1.138 381 R HN 0.417 nan 8.270 nan 0.000 0.567 382 D N 1.585 122.087 120.400 0.170 0.000 2.158 382 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 382 D C 1.549 177.912 176.300 0.105 0.000 0.995 382 D CA 1.527 55.618 54.000 0.152 0.000 0.846 382 D CB 0.108 41.006 40.800 0.164 0.000 0.941 382 D HN 0.600 nan 8.370 nan 0.000 0.456 383 E N 0.394 120.642 120.200 0.081 0.000 2.478 383 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 383 E C -0.021 176.601 176.600 0.037 0.000 1.045 383 E CA 0.161 56.589 56.400 0.045 0.000 0.868 383 E CB -0.448 29.273 29.700 0.035 0.000 0.885 383 E HN -0.036 nan 8.360 nan 0.000 0.505 384 T N 3.332 117.929 114.554 0.072 0.000 2.817 384 T HA 0.111 4.460 4.350 -0.002 0.000 0.295 384 T C 0.128 174.875 174.700 0.078 0.000 0.958 384 T CA -0.365 61.785 62.100 0.084 0.000 1.157 384 T CB 0.185 69.124 68.868 0.120 0.000 0.898 384 T HN 0.073 nan 8.240 nan 0.000 0.536 385 N N 3.395 122.103 118.700 0.014 0.000 2.497 385 N HA 0.364 5.103 4.740 -0.002 0.000 0.271 385 N C -0.424 175.113 175.510 0.044 0.000 1.142 385 N CA -0.171 52.834 53.050 -0.075 0.000 0.965 385 N CB 0.425 38.862 38.487 -0.084 0.000 1.077 385 N HN 0.603 nan 8.380 nan 0.000 0.462 386 F N -1.438 118.524 119.950 0.020 0.000 2.593 386 F HA 0.681 5.205 4.527 -0.005 0.000 0.320 386 F C -0.240 175.548 175.800 -0.020 0.000 1.060 386 F CA -0.986 57.043 58.000 0.050 0.000 0.940 386 F CB 1.104 40.209 39.000 0.176 0.000 1.268 386 F HN 0.016 nan 8.300 nan 0.000 0.475 387 T N 2.273 116.985 114.554 0.263 0.000 2.824 387 T HA 0.611 4.960 4.350 -0.002 0.000 0.282 387 T C -0.922 173.832 174.700 0.089 0.000 0.993 387 T CA -0.667 61.455 62.100 0.036 0.000 0.967 387 T CB 1.466 70.318 68.868 -0.027 0.000 0.960 387 T HN 0.836 nan 8.240 nan 0.000 0.441 388 V N 1.497 121.389 119.914 -0.037 0.000 2.495 388 V HA 0.698 4.817 4.120 -0.002 0.000 0.298 388 V C -0.433 175.644 176.094 -0.028 0.000 1.031 388 V CA -1.097 61.170 62.300 -0.054 0.000 0.871 388 V CB 1.231 32.851 31.823 -0.339 0.000 0.988 388 V HN 0.854 nan 8.190 nan 0.000 0.432 389 I N 5.607 126.188 120.570 0.018 0.000 2.297 389 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 389 I C -0.450 175.711 176.117 0.073 0.000 1.033 389 I CA -0.087 61.230 61.300 0.028 0.000 1.253 389 I CB 0.899 38.913 38.000 0.024 0.000 1.396 389 I HN 0.539 nan 8.210 nan 0.000 0.476 390 I N 6.121 126.752 120.570 0.102 0.000 2.378 390 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 390 I C -0.082 176.097 176.117 0.103 0.000 0.992 390 I CA -0.745 60.627 61.300 0.120 0.000 1.154 390 I CB 0.998 39.081 38.000 0.139 0.000 1.315 390 I HN 0.470 nan 8.210 nan 0.000 0.448 391 N N 7.162 125.908 118.700 0.075 0.000 2.503 391 N HA 0.299 5.038 4.740 -0.002 0.000 0.267 391 N C -2.434 173.094 175.510 0.029 0.000 1.214 391 N CA -1.524 51.552 53.050 0.043 0.000 0.959 391 N CB 0.387 38.882 38.487 0.013 0.000 1.142 391 N HN 0.303 nan 8.380 nan 0.000 0.455 392 P HA -0.016 nan 4.420 nan 0.000 0.268 392 P C 0.105 177.379 177.300 -0.043 0.000 1.205 392 P CA 0.295 63.387 63.100 -0.014 0.000 0.771 392 P CB 0.361 32.056 31.700 -0.008 0.000 0.858 393 S N -0.250 115.437 115.700 -0.022 0.000 3.473 393 S HA -0.159 4.310 4.470 -0.002 0.000 0.339 393 S C 0.538 175.157 174.600 0.032 0.000 1.148 393 S CA 0.811 59.012 58.200 0.001 0.000 0.969 393 S CB -2.504 60.486 63.200 -0.349 0.000 0.936 393 S HN 0.941 nan 8.310 nan 0.000 0.530 394 G N -0.641 108.237 108.800 0.131 0.000 2.816 394 G HA2 0.831 4.790 3.960 -0.002 0.000 0.288 394 G HA3 0.831 4.790 3.960 -0.002 0.000 0.288 394 G C -0.405 174.698 174.900 0.338 0.000 1.334 394 G CA -0.340 44.857 45.100 0.161 0.000 0.978 394 G HN 1.596 nan 8.290 nan 0.000 0.493 395 V N -3.107 116.967 119.914 0.266 0.000 3.102 395 V HA 0.875 4.994 4.120 -0.002 0.000 0.312 395 V C -0.866 175.402 176.094 0.291 0.000 1.135 395 V CA -1.042 61.453 62.300 0.326 0.000 1.022 395 V CB 1.622 33.627 31.823 0.304 0.000 1.056 395 V HN 0.630 nan 8.190 nan 0.000 0.436 396 V N 3.507 123.623 119.914 0.336 0.000 2.540 396 V HA 0.594 4.713 4.120 -0.002 0.000 0.302 396 V C -0.238 176.089 176.094 0.388 0.000 1.035 396 V CA -0.325 62.193 62.300 0.362 0.000 0.873 396 V CB 1.607 33.599 31.823 0.282 0.000 0.992 396 V HN 1.026 nan 8.190 nan 0.000 0.428 397 M N 4.870 124.697 119.600 0.379 0.000 2.253 397 M HA 0.561 5.040 4.480 -0.002 0.000 0.314 397 M C -2.122 174.460 176.300 0.469 0.000 1.019 397 M CA -0.328 55.144 55.300 0.286 0.000 0.932 397 M CB 1.682 34.370 32.600 0.147 0.000 1.606 397 M HN 0.629 nan 8.290 nan 0.000 0.430 398 W N 3.872 125.258 121.300 0.144 0.000 2.573 398 W HA 0.352 5.010 4.660 -0.004 0.000 0.326 398 W C -1.217 175.389 176.519 0.144 0.000 1.049 398 W CA -0.930 56.491 57.345 0.126 0.000 1.220 398 W CB 0.811 30.331 29.460 0.100 0.000 1.373 398 W HN 0.483 nan 8.180 nan 0.000 0.507 399 Y N 4.803 125.239 120.300 0.228 0.000 2.385 399 Y HA 0.558 5.107 4.550 -0.002 0.000 0.341 399 Y C -1.284 174.746 175.900 0.217 0.000 0.965 399 Y CA -1.012 57.208 58.100 0.200 0.000 1.180 399 Y CB 0.420 38.978 38.460 0.163 0.000 1.139 399 Y HN 0.261 nan 8.280 nan 0.000 0.502 400 L N 9.034 130.141 121.223 -0.193 0.000 2.322 400 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 400 L C -1.748 175.004 176.870 -0.196 0.000 1.014 400 L CA -0.770 53.924 54.840 -0.243 0.000 0.815 400 L CB 0.988 42.967 42.059 -0.133 0.000 1.247 400 L HN 0.606 nan 8.230 nan 0.000 0.421 401 Y N 2.420 122.628 120.300 -0.154 0.000 2.544 401 Y HA 0.783 5.333 4.550 -0.001 0.000 0.342 401 Y C -2.893 173.015 175.900 0.014 0.000 1.062 401 Y CA -3.056 54.993 58.100 -0.085 0.000 1.023 401 Y CB 0.640 38.971 38.460 -0.215 0.000 1.308 401 Y HN 0.408 nan 8.280 nan 0.000 0.457 402 P HA 0.281 nan 4.420 nan 0.000 0.271 402 P C -0.614 176.655 177.300 -0.051 0.000 1.216 402 P CA -0.009 62.954 63.100 -0.229 0.000 0.776 402 P CB 0.787 32.353 31.700 -0.223 0.000 0.881 403 I N -1.176 119.323 120.570 -0.118 0.000 2.530 403 I HA 0.674 4.843 4.170 -0.002 0.000 0.297 403 I C 0.056 176.142 176.117 -0.053 0.000 1.011 403 I CA -1.295 59.989 61.300 -0.027 0.000 1.107 403 I CB 2.172 40.163 38.000 -0.016 0.000 1.285 403 I HN -0.003 nan 8.210 nan 0.000 0.436 404 K N 0.000 120.388 120.400 -0.019 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 404 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 404 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543