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 3h54_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 0.000 176.964 176.870 0.157 0.000 1.165 18 L CA 0.000 54.959 54.840 0.198 0.000 0.813 18 L CB 0.000 42.212 42.059 0.256 0.000 0.961 19 D N 2.182 122.654 120.400 0.121 0.000 2.994 19 D HA 0.235 4.874 4.640 -0.002 0.000 0.240 19 D C 0.491 176.843 176.300 0.087 0.000 1.195 19 D CA 0.214 54.271 54.000 0.096 0.000 0.957 19 D CB 0.092 40.936 40.800 0.072 0.000 1.105 19 D HN 0.582 nan 8.370 nan 0.000 0.477 20 N N -0.214 118.547 118.700 0.102 0.000 2.214 20 N HA 0.141 4.880 4.740 -0.002 0.000 0.214 20 N C 1.374 176.938 175.510 0.089 0.000 1.132 20 N CA 0.198 53.303 53.050 0.093 0.000 0.856 20 N CB 0.352 38.903 38.487 0.107 0.000 1.020 20 N HN 0.136 nan 8.380 nan 0.000 0.509 21 G N -0.033 108.819 108.800 0.086 0.000 2.184 21 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.264 21 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.264 21 G C -0.362 174.598 174.900 0.100 0.000 0.975 21 G CA 0.560 45.709 45.100 0.081 0.000 0.642 21 G HN 0.359 nan 8.290 nan 0.000 0.536 22 L N -0.440 120.857 121.223 0.123 0.000 2.344 22 L HA 0.688 5.027 4.340 -0.002 0.000 0.272 22 L C 0.956 177.935 176.870 0.181 0.000 1.035 22 L CA -1.333 53.601 54.840 0.157 0.000 0.807 22 L CB 1.452 43.617 42.059 0.177 0.000 1.237 22 L HN 0.028 nan 8.230 nan 0.000 0.442 23 L N 2.312 123.670 121.223 0.225 0.000 3.597 23 L HA -0.217 4.122 4.340 -0.002 0.000 0.440 23 L C 1.346 178.450 176.870 0.390 0.000 1.277 23 L CA 0.565 55.594 54.840 0.316 0.000 0.852 23 L CB -1.508 40.757 42.059 0.343 0.000 1.708 23 L HN 0.741 nan 8.230 nan 0.000 0.885 24 Q N -1.017 118.939 119.800 0.259 0.000 2.364 24 Q HA 0.052 4.391 4.340 -0.002 0.000 0.207 24 Q C 1.172 177.417 176.000 0.408 0.000 0.970 24 Q CA 1.425 57.367 55.803 0.232 0.000 0.888 24 Q CB 0.072 28.892 28.738 0.136 0.000 0.951 24 Q HN 0.836 nan 8.270 nan 0.000 0.469 25 T N -2.474 112.291 114.554 0.351 0.000 2.924 25 T HA 0.560 4.909 4.350 -0.002 0.000 0.291 25 T C -2.861 171.758 174.700 -0.135 0.000 1.045 25 T CA -2.570 59.624 62.100 0.157 0.000 1.015 25 T CB 2.348 71.215 68.868 -0.001 0.000 1.103 25 T HN -0.277 nan 8.240 nan 0.000 0.496 26 P HA 0.196 nan 4.420 nan 0.000 0.266 26 P C -2.401 174.662 177.300 -0.396 0.000 1.195 26 P CA -0.902 61.529 63.100 -1.115 0.000 0.768 26 P CB -0.457 30.582 31.700 -1.102 0.000 0.838 27 P HA 0.142 nan 4.420 nan 0.000 0.271 27 P C -0.684 176.593 177.300 -0.039 0.000 1.216 27 P CA 0.531 63.595 63.100 -0.060 0.000 0.776 27 P CB 0.547 32.139 31.700 -0.180 0.000 0.881 28 M N 1.772 121.420 119.600 0.081 0.000 2.393 28 M HA 0.707 5.186 4.480 -0.002 0.000 0.316 28 M C 0.493 176.968 176.300 0.292 0.000 1.087 28 M CA -0.020 55.293 55.300 0.023 0.000 0.937 28 M CB 2.707 35.117 32.600 -0.316 0.000 1.668 28 M HN 0.644 nan 8.290 nan 0.000 0.438 29 G N 1.291 110.357 108.800 0.444 0.000 2.441 29 G HA2 0.299 4.258 3.960 -0.002 0.000 0.225 29 G HA3 0.299 4.258 3.960 -0.002 0.000 0.225 29 G C -2.908 172.265 174.900 0.456 0.000 1.200 29 G CA -0.715 44.692 45.100 0.511 0.000 0.947 29 G HN 0.722 nan 8.290 nan 0.000 0.484 30 W N 0.352 121.757 121.300 0.176 0.000 2.883 30 W HA 0.814 5.473 4.660 -0.002 0.000 0.335 30 W C -1.496 175.121 176.519 0.164 0.000 1.083 30 W CA -0.859 56.539 57.345 0.088 0.000 1.233 30 W CB 1.722 31.178 29.460 -0.007 0.000 1.412 30 W HN 0.471 nan 8.180 nan 0.000 0.490 31 L N 5.644 126.594 121.223 -0.456 0.000 2.385 31 L HA 0.527 4.866 4.340 -0.002 0.000 0.273 31 L C 0.991 177.318 176.870 -0.904 0.000 0.990 31 L CA -0.264 54.356 54.840 -0.366 0.000 0.821 31 L CB 2.232 44.233 42.059 -0.098 0.000 1.279 31 L HN 0.793 nan 8.230 nan 0.000 0.412 32 A N 5.403 127.872 122.820 -0.585 0.000 2.019 32 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 32 A C 1.767 179.337 177.584 -0.024 0.000 1.164 32 A CA 1.109 52.892 52.037 -0.422 0.000 0.644 32 A CB -0.502 18.649 19.000 0.252 0.000 0.805 32 A HN 1.007 nan 8.150 nan 0.000 0.449 33 W N 0.771 122.001 121.300 -0.117 0.000 2.353 33 W HA -0.165 4.494 4.660 -0.002 0.000 0.319 33 W C 2.015 178.515 176.519 -0.031 0.000 1.207 33 W CA 1.989 59.318 57.345 -0.026 0.000 1.291 33 W CB -0.197 29.253 29.460 -0.016 0.000 1.159 33 W HN 0.440 nan 8.180 nan 0.000 0.478 34 E N 0.920 121.042 120.200 -0.130 0.000 2.070 34 E HA -0.289 4.061 4.350 -0.002 0.000 0.197 34 E C 2.135 178.536 176.600 -0.331 0.000 1.004 34 E CA 1.854 58.115 56.400 -0.231 0.000 0.805 34 E CB -0.331 29.322 29.700 -0.078 0.000 0.744 34 E HN 0.124 nan 8.360 nan 0.000 0.451 35 R N -0.942 119.361 120.500 -0.329 0.000 2.100 35 R HA 0.006 4.345 4.340 -0.002 0.000 0.220 35 R C 1.898 177.815 176.300 -0.639 0.000 1.091 35 R CA 1.223 57.026 56.100 -0.494 0.000 0.986 35 R CB -0.422 29.491 30.300 -0.644 0.000 0.888 35 R HN 0.147 nan 8.270 nan 0.000 0.444 36 F N 0.264 120.105 119.950 -0.180 0.000 2.724 36 F HA 0.374 4.900 4.527 -0.002 0.000 0.306 36 F C 0.895 176.550 175.800 -0.241 0.000 1.100 36 F CA -0.406 57.514 58.000 -0.134 0.000 1.255 36 F CB 0.295 39.277 39.000 -0.030 0.000 1.072 36 F HN -0.188 nan 8.300 nan 0.000 0.589 37 R N -0.269 119.980 120.500 -0.418 0.000 3.726 37 R HA -0.344 3.995 4.340 -0.002 0.000 0.510 37 R C 0.722 176.848 176.300 -0.289 0.000 0.241 37 R CA 1.405 56.914 56.100 -0.985 0.000 1.592 37 R CB -1.895 27.921 30.300 -0.808 0.000 0.955 37 R HN 0.298 nan 8.270 nan 0.000 0.585 38 c N 2.926 121.464 118.600 -0.102 0.000 2.352 38 c HA 0.222 4.791 4.570 -0.002 0.000 0.321 38 c C 0.291 174.470 174.090 0.149 0.000 1.407 38 c CA -0.568 55.885 56.329 0.207 0.000 1.783 38 c CB -2.114 40.611 42.510 0.358 0.000 2.698 38 c HN 0.359 nan 8.230 nan 0.000 0.555 39 N N 1.818 120.580 118.700 0.103 0.000 2.406 39 N HA 0.141 4.880 4.740 -0.002 0.000 0.265 39 N C 0.633 176.215 175.510 0.120 0.000 1.203 39 N CA 0.012 53.121 53.050 0.099 0.000 0.945 39 N CB 0.288 38.831 38.487 0.093 0.000 1.165 39 N HN 0.710 nan 8.380 nan 0.000 0.485 40 I N -0.446 120.199 120.570 0.124 0.000 4.009 40 I HA 0.381 4.550 4.170 -0.002 0.000 0.331 40 I C 0.252 176.422 176.117 0.090 0.000 1.462 40 I CA -0.502 60.877 61.300 0.132 0.000 1.117 40 I CB -0.055 38.061 38.000 0.193 0.000 1.091 40 I HN 0.128 nan 8.210 nan 0.000 0.410 41 N N 1.543 120.283 118.700 0.067 0.000 2.968 41 N HA 0.177 4.916 4.740 -0.002 0.000 0.271 41 N C 0.703 176.230 175.510 0.027 0.000 1.174 41 N CA -0.135 52.941 53.050 0.044 0.000 1.096 41 N CB 0.213 38.722 38.487 0.037 0.000 1.403 41 N HN 0.372 nan 8.380 nan 0.000 0.522 42 c N 0.327 118.939 118.600 0.019 0.000 2.448 42 c HA 0.010 4.579 4.570 -0.002 0.000 0.280 42 c C 1.931 176.018 174.090 -0.005 0.000 1.398 42 c CA -0.037 56.290 56.329 -0.003 0.000 1.774 42 c CB -0.264 42.234 42.510 -0.020 0.000 1.888 42 c HN 0.585 nan 8.230 nan 0.000 0.519 43 D N 1.009 121.411 120.400 0.003 0.000 2.097 43 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 43 D C 2.077 178.377 176.300 0.000 0.000 0.984 43 D CA 1.328 55.328 54.000 0.000 0.000 0.826 43 D CB -0.337 40.465 40.800 0.004 0.000 0.973 43 D HN 0.595 nan 8.370 nan 0.000 0.460 44 E N -0.463 119.740 120.200 0.005 0.000 2.250 44 E HA -0.050 4.299 4.350 -0.002 0.000 0.192 44 E C 0.140 176.743 176.600 0.006 0.000 0.986 44 E CA 0.401 56.804 56.400 0.005 0.000 0.849 44 E CB 0.485 30.190 29.700 0.007 0.000 0.797 44 E HN -0.013 nan 8.360 nan 0.000 0.482 45 D N -0.460 119.945 120.400 0.008 0.000 2.879 45 D HA 0.082 4.721 4.640 -0.002 0.000 0.351 45 D C -1.992 174.309 176.300 0.002 0.000 1.239 45 D CA -1.884 52.123 54.000 0.013 0.000 0.771 45 D CB 0.672 41.488 40.800 0.027 0.000 1.176 45 D HN -0.092 nan 8.370 nan 0.000 0.496 46 P HA -0.122 nan 4.420 nan 0.000 0.222 46 P C 1.027 178.296 177.300 -0.050 0.000 1.147 46 P CA 0.700 63.781 63.100 -0.033 0.000 0.790 46 P CB 0.636 32.317 31.700 -0.033 0.000 0.780 47 K N -0.624 119.758 120.400 -0.030 0.000 2.305 47 K HA 0.067 4.386 4.320 -0.002 0.000 0.199 47 K C 1.442 178.010 176.600 -0.053 0.000 1.047 47 K CA 0.723 56.986 56.287 -0.040 0.000 0.976 47 K CB -0.052 32.446 32.500 -0.004 0.000 0.765 47 K HN 0.112 nan 8.250 nan 0.000 0.474 48 N N -0.732 117.966 118.700 -0.003 0.000 2.145 48 N HA 0.038 4.777 4.740 -0.002 0.000 0.219 48 N C -0.114 175.424 175.510 0.047 0.000 1.266 48 N CA -0.001 53.099 53.050 0.082 0.000 0.902 48 N CB 0.352 38.993 38.487 0.257 0.000 1.078 48 N HN 0.187 nan 8.380 nan 0.000 0.513 49 c N 1.114 119.706 118.600 -0.013 0.000 2.689 49 c HA 0.390 4.959 4.570 -0.002 0.000 0.409 49 c C 1.014 175.064 174.090 -0.067 0.000 1.293 49 c CA -1.238 55.090 56.329 -0.001 0.000 2.136 49 c CB -0.158 42.352 42.510 0.000 0.000 2.719 49 c HN 0.111 nan 8.230 nan 0.000 0.644 50 I N 4.391 124.979 120.570 0.030 0.000 2.576 50 I HA 0.254 4.423 4.170 -0.002 0.000 0.288 50 I C 0.879 176.997 176.117 0.002 0.000 1.126 50 I CA 1.373 62.733 61.300 0.099 0.000 1.362 50 I CB -1.111 37.079 38.000 0.316 0.000 1.419 50 I HN 1.066 nan 8.210 nan 0.000 0.533 51 S N 3.761 119.338 115.700 -0.204 0.000 2.588 51 S HA 0.306 4.776 4.470 -0.002 0.000 0.269 51 S C 0.705 175.007 174.600 -0.497 0.000 1.157 51 S CA -0.789 57.066 58.200 -0.574 0.000 0.824 51 S CB 2.030 65.030 63.200 -0.334 0.000 1.126 51 S HN 0.609 nan 8.310 nan 0.000 0.464 52 E N 0.804 120.577 120.200 -0.712 0.000 2.086 52 E HA -0.334 4.015 4.350 -0.002 0.000 0.200 52 E C 1.797 178.380 176.600 -0.029 0.000 1.012 52 E CA 1.992 58.305 56.400 -0.145 0.000 0.812 52 E CB -0.308 29.347 29.700 -0.075 0.000 0.743 52 E HN 0.728 nan 8.360 nan 0.000 0.453 53 Q N 0.039 119.762 119.800 -0.128 0.000 2.077 53 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 53 Q C 2.408 178.303 176.000 -0.174 0.000 0.989 53 Q CA 1.823 57.550 55.803 -0.127 0.000 0.853 53 Q CB -0.205 28.452 28.738 -0.135 0.000 0.907 53 Q HN 0.396 nan 8.270 nan 0.000 0.418 54 L N -0.102 120.958 121.223 -0.272 0.000 2.046 54 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 54 L C 1.864 178.430 176.870 -0.506 0.000 1.077 54 L CA 1.738 56.298 54.840 -0.468 0.000 0.747 54 L CB -0.514 41.136 42.059 -0.682 0.000 0.896 54 L HN 0.234 nan 8.230 nan 0.000 0.432 55 F N -1.021 118.838 119.950 -0.152 0.000 2.206 55 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 55 F C 2.348 178.084 175.800 -0.108 0.000 1.090 55 F CA 1.431 59.370 58.000 -0.100 0.000 1.323 55 F CB -0.619 38.421 39.000 0.067 0.000 1.028 55 F HN 0.025 nan 8.300 nan 0.000 0.492 56 M N -0.356 119.278 119.600 0.056 0.000 2.117 56 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 56 M C 2.033 178.331 176.300 -0.003 0.000 1.065 56 M CA 1.702 57.000 55.300 -0.003 0.000 1.114 56 M CB -0.526 31.931 32.600 -0.239 0.000 1.361 56 M HN 0.133 nan 8.290 nan 0.000 0.408 57 E N -0.097 120.037 120.200 -0.109 0.000 2.072 57 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 57 E C 2.089 178.577 176.600 -0.187 0.000 0.985 57 E CA 1.048 57.371 56.400 -0.128 0.000 0.801 57 E CB -0.005 29.597 29.700 -0.163 0.000 0.750 57 E HN 0.392 nan 8.360 nan 0.000 0.452 58 M N 0.324 119.717 119.600 -0.344 0.000 2.117 58 M HA -0.102 4.377 4.480 -0.002 0.000 0.262 58 M C 2.423 178.526 176.300 -0.327 0.000 1.065 58 M CA 1.228 56.206 55.300 -0.536 0.000 1.114 58 M CB -1.129 30.801 32.600 -1.116 0.000 1.361 58 M HN 0.102 nan 8.290 nan 0.000 0.408 59 A N 0.371 123.100 122.820 -0.151 0.000 1.902 59 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 59 A C 1.898 179.483 177.584 0.001 0.000 1.181 59 A CA 1.927 53.951 52.037 -0.023 0.000 0.623 59 A CB -0.732 18.331 19.000 0.105 0.000 0.818 59 A HN 0.415 nan 8.150 nan 0.000 0.443 60 D N -0.415 120.007 120.400 0.037 0.000 2.117 60 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 60 D C 2.181 178.495 176.300 0.024 0.000 0.987 60 D CA 0.964 54.988 54.000 0.039 0.000 0.829 60 D CB -0.313 40.522 40.800 0.058 0.000 0.961 60 D HN 0.307 nan 8.370 nan 0.000 0.460 61 R N 0.169 120.668 120.500 -0.003 0.000 2.073 61 R HA 0.002 4.341 4.340 -0.002 0.000 0.234 61 R C 2.461 178.889 176.300 0.213 0.000 1.134 61 R CA 0.658 56.796 56.100 0.063 0.000 0.952 61 R CB -0.612 29.682 30.300 -0.010 0.000 0.850 61 R HN 0.335 nan 8.270 nan 0.000 0.433 62 M N 0.241 119.912 119.600 0.119 0.000 2.108 62 M HA -0.122 4.357 4.480 -0.002 0.000 0.261 62 M C 2.519 178.946 176.300 0.212 0.000 1.066 62 M CA 1.955 57.403 55.300 0.246 0.000 1.107 62 M CB -0.470 32.179 32.600 0.082 0.000 1.356 62 M HN 0.163 nan 8.290 nan 0.000 0.406 63 A N -0.044 122.832 122.820 0.094 0.000 1.898 63 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 63 A C 1.981 179.588 177.584 0.039 0.000 1.181 63 A CA 1.534 53.597 52.037 0.044 0.000 0.620 63 A CB -0.504 18.488 19.000 -0.014 0.000 0.819 63 A HN 0.598 nan 8.150 nan 0.000 0.442 64 Q N -1.235 118.593 119.800 0.048 0.000 2.391 64 Q HA 0.015 4.354 4.340 -0.002 0.000 0.211 64 Q C 0.136 176.134 176.000 -0.003 0.000 0.908 64 Q CA 0.717 56.531 55.803 0.018 0.000 0.920 64 Q CB 0.351 29.100 28.738 0.017 0.000 1.056 64 Q HN 0.473 nan 8.270 nan 0.000 0.523 65 D N -1.001 119.407 120.400 0.013 0.000 2.402 65 D HA 0.186 4.825 4.640 -0.002 0.000 0.216 65 D C 0.796 176.871 176.300 -0.376 0.000 1.128 65 D CA 0.565 54.495 54.000 -0.117 0.000 0.833 65 D CB 1.017 41.817 40.800 -0.001 0.000 0.971 65 D HN 0.306 nan 8.370 nan 0.000 0.503 66 G N 0.192 108.854 108.800 -0.230 0.000 2.213 66 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.236 66 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.236 66 G C 1.135 175.938 174.900 -0.161 0.000 0.991 66 G CA 0.104 45.058 45.100 -0.242 0.000 0.629 66 G HN 0.327 nan 8.290 nan 0.000 0.517 67 W N 0.592 121.910 121.300 0.031 0.000 2.333 67 W HA 0.029 4.688 4.660 -0.001 0.000 0.316 67 W C 2.772 179.399 176.519 0.181 0.000 1.215 67 W CA 1.728 59.124 57.345 0.086 0.000 1.278 67 W CB -0.440 29.015 29.460 -0.009 0.000 1.154 67 W HN 0.326 nan 8.180 nan 0.000 0.486 68 R N 0.793 121.490 120.500 0.329 0.000 2.094 68 R HA -0.204 4.135 4.340 -0.002 0.000 0.239 68 R C 1.674 178.055 176.300 0.136 0.000 1.137 68 R CA 2.325 58.547 56.100 0.203 0.000 0.943 68 R CB -0.722 29.647 30.300 0.116 0.000 0.850 68 R HN 0.095 nan 8.270 nan 0.000 0.433 69 D N 0.135 120.587 120.400 0.087 0.000 2.149 69 D HA -0.188 4.451 4.640 -0.002 0.000 0.198 69 D C 1.728 178.058 176.300 0.049 0.000 0.990 69 D CA 1.163 55.187 54.000 0.040 0.000 0.839 69 D CB -0.075 40.726 40.800 0.001 0.000 0.948 69 D HN 0.269 nan 8.370 nan 0.000 0.460 70 M N -1.129 118.532 119.600 0.102 0.000 2.558 70 M HA 0.149 4.628 4.480 -0.002 0.000 0.255 70 M C 1.506 177.850 176.300 0.074 0.000 1.113 70 M CA 0.635 56.000 55.300 0.108 0.000 1.097 70 M CB -0.061 32.653 32.600 0.191 0.000 1.426 70 M HN 0.215 nan 8.290 nan 0.000 0.488 71 G N -0.881 107.976 108.800 0.095 0.000 2.229 71 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.189 71 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.189 71 G C -0.291 174.605 174.900 -0.008 0.000 1.000 71 G CA -0.662 44.434 45.100 -0.005 0.000 0.663 71 G HN 0.417 nan 8.290 nan 0.000 0.493 72 Y N 2.620 123.019 120.300 0.166 0.000 2.674 72 Y HA 0.375 4.923 4.550 -0.002 0.000 0.354 72 Y C 1.965 177.956 175.900 0.152 0.000 1.089 72 Y CA 1.006 59.224 58.100 0.197 0.000 1.444 72 Y CB 0.807 39.431 38.460 0.274 0.000 1.187 72 Y HN 0.233 nan 8.280 nan 0.000 0.523 73 T N -1.490 113.185 114.554 0.202 0.000 2.969 73 T HA 0.156 4.505 4.350 -0.002 0.000 0.250 73 T C -0.133 174.539 174.700 -0.047 0.000 1.021 73 T CA -0.063 62.053 62.100 0.026 0.000 1.003 73 T CB -0.137 68.647 68.868 -0.139 0.000 1.040 73 T HN 0.225 nan 8.240 nan 0.000 0.492 74 Y N 1.437 121.845 120.300 0.180 0.000 2.327 74 Y HA 0.615 5.164 4.550 -0.002 0.000 0.336 74 Y C -0.240 175.806 175.900 0.244 0.000 1.035 74 Y CA -1.614 56.597 58.100 0.184 0.000 1.165 74 Y CB 1.156 39.713 38.460 0.163 0.000 1.181 74 Y HN 0.114 nan 8.280 nan 0.000 0.494 75 L N 5.505 126.950 121.223 0.371 0.000 2.295 75 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 75 L C -1.398 175.720 176.870 0.413 0.000 1.018 75 L CA -0.357 54.740 54.840 0.430 0.000 0.841 75 L CB 0.186 42.423 42.059 0.296 0.000 1.218 75 L HN 0.538 nan 8.230 nan 0.000 0.424 76 N N 5.822 124.806 118.700 0.474 0.000 2.417 76 N HA 0.473 5.212 4.740 -0.002 0.000 0.274 76 N C -0.578 175.126 175.510 0.323 0.000 0.987 76 N CA -0.301 52.925 53.050 0.293 0.000 0.912 76 N CB 1.890 40.506 38.487 0.215 0.000 1.177 76 N HN 0.500 nan 8.380 nan 0.000 0.490 77 I N 0.926 121.530 120.570 0.058 0.000 2.634 77 I HA 0.053 4.222 4.170 -0.002 0.000 0.284 77 I C 0.938 177.156 176.117 0.167 0.000 1.124 77 I CA 0.175 61.466 61.300 -0.015 0.000 1.417 77 I CB 0.601 38.272 38.000 -0.549 0.000 1.396 77 I HN 0.481 nan 8.210 nan 0.000 0.571 78 D N 3.091 123.662 120.400 0.285 0.000 2.577 78 D HA 0.152 4.791 4.640 -0.002 0.000 0.248 78 D C -0.371 175.874 176.300 -0.091 0.000 1.181 78 D CA -0.423 53.643 54.000 0.110 0.000 1.083 78 D CB 0.655 41.546 40.800 0.151 0.000 1.198 78 D HN 0.460 nan 8.370 nan 0.000 0.626 79 D N -1.017 118.950 120.400 -0.722 0.000 2.362 79 D HA 0.036 4.675 4.640 -0.002 0.000 0.238 79 D C 0.085 176.294 176.300 -0.151 0.000 1.212 79 D CA 0.167 53.740 54.000 -0.713 0.000 0.902 79 D CB 0.429 40.736 40.800 -0.821 0.000 1.180 79 D HN 0.597 nan 8.370 nan 0.000 0.445 80 c N 0.795 119.109 118.600 -0.477 0.000 4.534 80 c HA -0.120 4.449 4.570 -0.002 0.000 0.275 80 c C 1.626 175.502 174.090 -0.357 0.000 1.291 80 c CA 0.102 55.892 56.329 -0.898 0.000 1.876 80 c CB -2.622 39.734 42.510 -0.257 0.000 1.339 80 c HN 0.781 nan 8.230 nan 0.000 0.746 81 W N 0.272 121.427 121.300 -0.241 0.000 2.812 81 W HA 0.463 5.122 4.660 -0.002 0.000 0.263 81 W C 0.587 177.033 176.519 -0.120 0.000 1.284 81 W CA -0.124 57.145 57.345 -0.126 0.000 1.430 81 W CB -0.613 28.661 29.460 -0.309 0.000 1.088 81 W HN 0.364 nan 8.180 nan 0.000 0.623 82 I N 2.237 122.305 120.570 -0.836 0.000 2.588 82 I HA 0.174 4.343 4.170 -0.002 0.000 0.283 82 I C 1.730 177.808 176.117 -0.064 0.000 1.119 82 I CA 0.786 61.648 61.300 -0.730 0.000 1.419 82 I CB 1.154 38.709 38.000 -0.740 0.000 1.394 82 I HN 0.030 nan 8.210 nan 0.000 0.562 83 G N 3.509 112.309 108.800 0.000 0.000 2.576 83 G HA2 0.545 4.504 3.960 -0.002 0.000 0.210 83 G HA3 0.545 4.504 3.960 -0.002 0.000 0.210 83 G C 0.485 175.431 174.900 0.075 0.000 1.143 83 G CA 0.615 45.778 45.100 0.106 0.000 0.819 83 G HN 0.939 nan 8.290 nan 0.000 0.534 84 G N -0.901 107.925 108.800 0.042 0.000 2.333 84 G HA2 0.413 4.372 3.960 -0.002 0.000 0.288 84 G HA3 0.413 4.372 3.960 -0.002 0.000 0.288 84 G C -1.681 173.239 174.900 0.033 0.000 1.286 84 G CA -1.073 44.047 45.100 0.033 0.000 0.865 84 G HN 0.314 nan 8.290 nan 0.000 0.506 85 R N 0.438 120.952 120.500 0.023 0.000 2.637 85 R HA 0.519 4.858 4.340 -0.002 0.000 0.291 85 R C -0.569 175.747 176.300 0.027 0.000 0.963 85 R CA -0.727 55.386 56.100 0.021 0.000 0.901 85 R CB 1.891 32.184 30.300 -0.011 0.000 1.160 85 R HN 0.795 nan 8.270 nan 0.000 0.457 86 D N 1.458 121.880 120.400 0.036 0.000 2.440 86 D HA 0.102 4.741 4.640 -0.002 0.000 0.269 86 D C 0.909 177.218 176.300 0.015 0.000 1.249 86 D CA -0.402 53.618 54.000 0.034 0.000 1.055 86 D CB 0.337 41.168 40.800 0.052 0.000 1.104 86 D HN 0.418 nan 8.370 nan 0.000 0.561 87 A N -0.480 122.348 122.820 0.014 0.000 2.024 87 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 87 A C 2.038 179.619 177.584 -0.005 0.000 1.164 87 A CA 1.587 53.626 52.037 0.004 0.000 0.643 87 A CB -0.729 18.274 19.000 0.006 0.000 0.806 87 A HN 0.438 nan 8.150 nan 0.000 0.451 88 S N -1.845 113.853 115.700 -0.004 0.000 2.575 88 S HA 0.371 4.840 4.470 -0.002 0.000 0.215 88 S C 1.352 175.933 174.600 -0.031 0.000 0.966 88 S CA 0.725 58.915 58.200 -0.017 0.000 0.911 88 S CB 0.089 63.280 63.200 -0.014 0.000 0.780 88 S HN 1.564 nan 8.310 nan 0.000 0.514 89 G N 2.159 110.942 108.800 -0.027 0.000 2.143 89 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.249 89 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.249 89 G C 0.115 174.983 174.900 -0.052 0.000 0.981 89 G CA -0.064 45.010 45.100 -0.043 0.000 0.665 89 G HN 0.494 nan 8.290 nan 0.000 0.528 90 R N 0.079 120.560 120.500 -0.032 0.000 2.347 90 R HA 0.472 4.811 4.340 -0.002 0.000 0.304 90 R C 0.457 176.771 176.300 0.022 0.000 1.072 90 R CA -0.821 55.257 56.100 -0.036 0.000 0.980 90 R CB 0.176 30.476 30.300 -0.001 0.000 0.986 90 R HN 0.135 nan 8.270 nan 0.000 0.448 91 L N 5.111 126.332 121.223 -0.003 0.000 2.490 91 L HA 0.115 4.454 4.340 -0.002 0.000 0.274 91 L C -0.209 176.885 176.870 0.373 0.000 1.201 91 L CA 1.322 56.233 54.840 0.119 0.000 0.869 91 L CB 0.645 42.760 42.059 0.093 0.000 1.123 91 L HN 0.688 nan 8.230 nan 0.000 0.484 92 M N 6.529 126.323 119.600 0.324 0.000 2.457 92 M HA 0.469 4.948 4.480 -0.002 0.000 0.300 92 M C -2.406 174.079 176.300 0.308 0.000 1.141 92 M CA -1.696 53.822 55.300 0.362 0.000 0.901 92 M CB 2.406 35.129 32.600 0.205 0.000 1.687 92 M HN 0.376 nan 8.290 nan 0.000 0.449 93 P HA 0.025 nan 4.420 nan 0.000 0.276 93 P C -0.984 176.441 177.300 0.208 0.000 1.261 93 P CA -0.211 63.056 63.100 0.277 0.000 0.800 93 P CB 0.502 32.243 31.700 0.070 0.000 1.066 94 D N 1.519 122.084 120.400 0.274 0.000 2.412 94 D HA -0.017 4.622 4.640 -0.002 0.000 0.257 94 D C -1.119 175.352 176.300 0.286 0.000 1.217 94 D CA -1.213 52.966 54.000 0.298 0.000 0.897 94 D CB 0.663 41.688 40.800 0.374 0.000 1.132 94 D HN 0.162 nan 8.370 nan 0.000 0.493 95 P HA -0.112 nan 4.420 nan 0.000 0.220 95 P C 1.013 178.357 177.300 0.074 0.000 1.148 95 P CA 0.951 64.116 63.100 0.109 0.000 0.803 95 P CB 0.486 32.226 31.700 0.068 0.000 0.782 96 K N -0.222 120.227 120.400 0.082 0.000 2.076 96 K HA 0.032 4.351 4.320 -0.002 0.000 0.204 96 K C 2.383 178.991 176.600 0.013 0.000 1.051 96 K CA 0.898 57.206 56.287 0.034 0.000 0.949 96 K CB -0.004 32.519 32.500 0.039 0.000 0.726 96 K HN 0.024 nan 8.250 nan 0.000 0.443 97 R N -0.703 119.840 120.500 0.070 0.000 2.210 97 R HA 0.074 4.413 4.340 -0.002 0.000 0.203 97 R C 0.083 176.193 176.300 -0.317 0.000 1.010 97 R CA 0.537 56.591 56.100 -0.076 0.000 1.008 97 R CB 0.358 30.660 30.300 0.004 0.000 0.923 97 R HN 0.035 nan 8.270 nan 0.000 0.469 98 F N 0.918 120.900 119.950 0.055 0.000 2.523 98 F HA 0.303 4.829 4.527 -0.002 0.000 0.322 98 F C -1.674 174.091 175.800 -0.057 0.000 1.361 98 F CA -2.184 55.835 58.000 0.032 0.000 1.151 98 F CB 1.521 40.566 39.000 0.075 0.000 1.391 98 F HN -0.157 nan 8.300 nan 0.000 0.566 99 P HA -0.169 nan 4.420 nan 0.000 0.218 99 P C 0.830 177.937 177.300 -0.321 0.000 1.149 99 P CA 1.754 64.727 63.100 -0.212 0.000 0.817 99 P CB 0.095 31.583 31.700 -0.354 0.000 0.785 100 H N -1.300 117.629 119.070 -0.236 0.000 2.553 100 H HA 0.340 4.895 4.556 -0.002 0.000 0.265 100 H C 1.277 176.526 175.328 -0.131 0.000 0.964 100 H CA 0.559 56.398 56.048 -0.348 0.000 1.156 100 H CB -0.193 28.920 29.762 -1.081 0.000 1.411 100 H HN 0.199 nan 8.280 nan 0.000 0.558 101 G N 0.457 109.285 108.800 0.046 0.000 2.795 101 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.664 101 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.664 101 G C 0.544 175.378 174.900 -0.110 0.000 1.381 101 G CA -0.203 44.867 45.100 -0.050 0.000 0.853 101 G HN 0.116 nan 8.290 nan 0.000 0.545 102 I N 0.896 121.161 120.570 -0.508 0.000 2.286 102 I HA -0.027 4.142 4.170 -0.002 0.000 0.245 102 I C 0.320 176.230 176.117 -0.345 0.000 1.104 102 I CA 1.752 62.703 61.300 -0.581 0.000 1.397 102 I CB -2.357 34.981 38.000 -1.103 0.000 1.072 102 I HN 0.316 nan 8.210 nan 0.000 0.417 103 P HA -0.223 nan 4.420 nan 0.000 0.216 103 P C 2.030 179.330 177.300 0.001 0.000 1.153 103 P CA 1.399 64.447 63.100 -0.086 0.000 0.858 103 P CB -0.271 31.423 31.700 -0.011 0.000 0.789 104 F N 0.023 119.921 119.950 -0.087 0.000 2.120 104 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 104 F C 1.900 177.681 175.800 -0.031 0.000 1.095 104 F CA 1.332 59.305 58.000 -0.046 0.000 1.249 104 F CB -0.830 38.154 39.000 -0.027 0.000 0.995 104 F HN -0.210 nan 8.300 nan 0.000 0.480 105 L N 0.481 121.725 121.223 0.037 0.000 2.072 105 L HA 0.092 4.431 4.340 -0.002 0.000 0.205 105 L C 2.566 179.345 176.870 -0.151 0.000 1.079 105 L CA 1.825 56.640 54.840 -0.040 0.000 0.752 105 L CB -1.373 40.725 42.059 0.065 0.000 0.906 105 L HN 0.187 nan 8.230 nan 0.000 0.436 106 A N -0.827 121.871 122.820 -0.203 0.000 1.902 106 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 106 A C 1.982 179.242 177.584 -0.540 0.000 1.181 106 A CA 1.927 53.729 52.037 -0.392 0.000 0.623 106 A CB -0.738 18.110 19.000 -0.254 0.000 0.818 106 A HN 0.475 nan 8.150 nan 0.000 0.443 107 D N -1.818 118.428 120.400 -0.257 0.000 2.144 107 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 107 D C 1.666 177.861 176.300 -0.175 0.000 0.978 107 D CA 1.378 55.290 54.000 -0.147 0.000 0.833 107 D CB -0.422 40.328 40.800 -0.083 0.000 0.961 107 D HN 0.585 nan 8.370 nan 0.000 0.470 108 Y N 1.398 121.459 120.300 -0.398 0.000 2.145 108 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 108 Y C 2.261 178.029 175.900 -0.219 0.000 1.145 108 Y CA 1.118 58.993 58.100 -0.374 0.000 1.148 108 Y CB -0.391 37.750 38.460 -0.533 0.000 0.981 108 Y HN -0.216 nan 8.280 nan 0.000 0.507 109 V N 0.047 119.857 119.914 -0.174 0.000 2.358 109 V HA -0.339 3.780 4.120 -0.002 0.000 0.246 109 V C 2.087 178.112 176.094 -0.115 0.000 1.047 109 V CA 2.456 64.663 62.300 -0.156 0.000 1.035 109 V CB -0.787 30.977 31.823 -0.099 0.000 0.658 109 V HN 0.542 nan 8.190 nan 0.000 0.452 110 H N 0.096 119.100 119.070 -0.109 0.000 2.421 110 H HA -0.128 4.427 4.556 -0.002 0.000 0.298 110 H C 2.444 177.692 175.328 -0.133 0.000 1.087 110 H CA 1.324 57.313 56.048 -0.099 0.000 1.330 110 H CB 0.001 29.725 29.762 -0.064 0.000 1.388 110 H HN 0.581 nan 8.280 nan 0.000 0.526 111 S N 0.726 116.379 115.700 -0.079 0.000 2.474 111 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 111 S C 1.591 176.081 174.600 -0.185 0.000 0.997 111 S CA 0.604 58.718 58.200 -0.143 0.000 0.949 111 S CB -0.182 62.894 63.200 -0.207 0.000 0.766 111 S HN 0.355 nan 8.310 nan 0.000 0.517 112 L N 0.806 121.899 121.223 -0.217 0.000 2.667 112 L HA 0.389 4.728 4.340 -0.002 0.000 0.232 112 L C 1.566 178.384 176.870 -0.087 0.000 1.138 112 L CA 0.196 54.927 54.840 -0.181 0.000 0.921 112 L CB -0.360 41.552 42.059 -0.246 0.000 1.180 112 L HN 0.539 nan 8.230 nan 0.000 0.487 113 G N 0.819 109.585 108.800 -0.057 0.000 2.160 113 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 113 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 113 G C -0.048 174.838 174.900 -0.023 0.000 1.022 113 G CA 0.173 45.253 45.100 -0.035 0.000 0.741 113 G HN 0.257 nan 8.290 nan 0.000 0.508 114 L N -1.403 119.818 121.223 -0.003 0.000 2.298 114 L HA 0.782 5.121 4.340 -0.002 0.000 0.268 114 L C 0.525 177.424 176.870 0.049 0.000 1.010 114 L CA -1.220 53.620 54.840 0.000 0.000 0.812 114 L CB 1.572 43.638 42.059 0.011 0.000 1.331 114 L HN 0.001 nan 8.230 nan 0.000 0.450 115 K N 0.857 121.241 120.400 -0.028 0.000 2.318 115 K HA 0.583 4.902 4.320 -0.002 0.000 0.249 115 K C -1.577 175.080 176.600 0.096 0.000 0.942 115 K CA -0.839 55.457 56.287 0.015 0.000 0.808 115 K CB 2.662 34.967 32.500 -0.326 0.000 1.189 115 K HN 0.174 nan 8.250 nan 0.000 0.428 116 L N 1.267 122.574 121.223 0.140 0.000 2.296 116 L HA 0.523 4.862 4.340 -0.002 0.000 0.286 116 L C -0.284 176.672 176.870 0.143 0.000 1.023 116 L CA 0.164 55.058 54.840 0.090 0.000 0.812 116 L CB 1.475 43.497 42.059 -0.061 0.000 1.223 116 L HN 0.740 nan 8.230 nan 0.000 0.421 117 G N 4.994 113.877 108.800 0.139 0.000 2.417 117 G HA2 0.653 4.612 3.960 -0.002 0.000 0.334 117 G HA3 0.653 4.612 3.960 -0.002 0.000 0.334 117 G C -1.255 173.598 174.900 -0.079 0.000 1.150 117 G CA -0.408 44.743 45.100 0.085 0.000 0.923 117 G HN 0.712 nan 8.290 nan 0.000 0.485 118 I N -0.561 119.914 120.570 -0.159 0.000 3.343 118 I HA 0.701 4.870 4.170 -0.002 0.000 0.315 118 I C -1.821 174.235 176.117 -0.101 0.000 1.153 118 I CA -1.558 59.556 61.300 -0.310 0.000 0.952 118 I CB 2.739 40.360 38.000 -0.631 0.000 1.287 118 I HN 0.544 nan 8.210 nan 0.000 0.472 119 Y N 3.069 123.315 120.300 -0.090 0.000 2.406 119 Y HA 0.801 5.350 4.550 -0.002 0.000 0.340 119 Y C -0.982 175.139 175.900 0.367 0.000 0.975 119 Y CA -0.375 57.822 58.100 0.162 0.000 1.056 119 Y CB 1.619 40.218 38.460 0.232 0.000 1.210 119 Y HN 0.626 nan 8.280 nan 0.000 0.448 120 A N 4.301 126.989 122.820 -0.221 0.000 2.532 120 A HA 0.567 4.886 4.320 -0.002 0.000 0.290 120 A C -1.967 175.372 177.584 -0.408 0.000 1.143 120 A CA -0.738 51.264 52.037 -0.059 0.000 0.728 120 A CB 1.832 20.976 19.000 0.239 0.000 1.317 120 A HN 0.701 nan 8.150 nan 0.000 0.414 121 D N 0.941 121.244 120.400 -0.162 0.000 2.593 121 D HA 0.389 5.028 4.640 -0.002 0.000 0.251 121 D C -1.075 175.149 176.300 -0.126 0.000 1.140 121 D CA -0.450 53.460 54.000 -0.150 0.000 0.855 121 D CB 1.538 42.345 40.800 0.012 0.000 1.267 121 D HN 0.413 nan 8.370 nan 0.000 0.532 122 M N 4.053 123.532 119.600 -0.202 0.000 2.869 122 M HA 0.370 4.849 4.480 -0.002 0.000 0.299 122 M C -0.149 176.047 176.300 -0.173 0.000 1.508 122 M CA 0.195 55.340 55.300 -0.259 0.000 1.551 122 M CB -0.717 31.573 32.600 -0.517 0.000 1.384 122 M HN 0.519 nan 8.290 nan 0.000 0.491 123 G N 2.660 111.385 108.800 -0.124 0.000 2.315 123 G HA2 0.042 4.001 3.960 -0.002 0.000 0.294 123 G HA3 0.042 4.001 3.960 -0.002 0.000 0.294 123 G C -0.163 174.668 174.900 -0.116 0.000 1.300 123 G CA -0.799 44.258 45.100 -0.072 0.000 0.843 123 G HN 0.349 nan 8.290 nan 0.000 0.527 124 N N -0.903 117.708 118.700 -0.149 0.000 2.166 124 N HA 0.113 4.852 4.740 -0.002 0.000 0.186 124 N C 0.180 175.164 175.510 -0.876 0.000 1.019 124 N CA 1.301 54.025 53.050 -0.544 0.000 0.856 124 N CB -0.264 37.844 38.487 -0.632 0.000 0.993 124 N HN 0.365 nan 8.380 nan 0.000 0.426 125 F N -1.228 118.712 119.950 -0.018 0.000 2.643 125 F HA 0.289 4.815 4.527 -0.002 0.000 0.314 125 F C 0.677 176.610 175.800 0.222 0.000 1.096 125 F CA -1.378 56.605 58.000 -0.028 0.000 0.953 125 F CB 0.957 39.728 39.000 -0.381 0.000 1.345 125 F HN -0.297 nan 8.300 nan 0.000 0.468 126 T N -2.746 112.074 114.554 0.444 0.000 2.766 126 T HA 0.068 4.417 4.350 -0.002 0.000 0.295 126 T C 1.016 176.050 174.700 0.556 0.000 1.024 126 T CA -0.573 61.811 62.100 0.473 0.000 1.018 126 T CB 0.724 69.910 68.868 0.530 0.000 1.002 126 T HN 0.755 nan 8.240 nan 0.000 0.532 127 c N 0.650 119.513 118.600 0.438 0.000 2.410 127 c HA -0.000 4.569 4.570 -0.002 0.000 0.281 127 c C 2.449 176.773 174.090 0.390 0.000 1.318 127 c CA 0.193 56.739 56.329 0.361 0.000 1.776 127 c CB -1.283 41.339 42.510 0.187 0.000 1.942 127 c HN 0.740 nan 8.230 nan 0.000 0.508 128 M N 0.015 119.833 119.600 0.363 0.000 2.453 128 M HA 0.174 4.653 4.480 -0.002 0.000 0.239 128 M C 1.643 178.119 176.300 0.294 0.000 1.151 128 M CA 0.781 56.302 55.300 0.369 0.000 0.989 128 M CB -0.923 31.944 32.600 0.445 0.000 1.548 128 M HN 0.561 nan 8.290 nan 0.000 0.479 129 G N 0.232 109.176 108.800 0.241 0.000 2.157 129 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.248 129 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.248 129 G C -0.151 174.694 174.900 -0.091 0.000 0.979 129 G CA -0.220 44.813 45.100 -0.112 0.000 0.650 129 G HN 0.455 nan 8.290 nan 0.000 0.529 130 Y N 0.534 120.901 120.300 0.112 0.000 2.299 130 Y HA 0.451 5.000 4.550 -0.002 0.000 0.335 130 Y C -1.567 174.422 175.900 0.148 0.000 1.287 130 Y CA -1.916 56.236 58.100 0.086 0.000 1.424 130 Y CB 0.519 38.983 38.460 0.006 0.000 1.326 130 Y HN -0.041 nan 8.280 nan 0.000 0.567 131 P HA -0.031 nan 4.420 nan 0.000 0.262 131 P C -0.120 177.198 177.300 0.031 0.000 1.182 131 P CA 0.351 63.501 63.100 0.084 0.000 0.761 131 P CB 0.355 32.064 31.700 0.014 0.000 0.795 132 G N 2.087 110.836 108.800 -0.084 0.000 2.504 132 G HA2 0.349 4.308 3.960 -0.002 0.000 0.288 132 G HA3 0.349 4.308 3.960 -0.002 0.000 0.288 132 G C -0.506 174.334 174.900 -0.100 0.000 1.182 132 G CA -0.365 44.685 45.100 -0.083 0.000 0.894 132 G HN 0.305 nan 8.290 nan 0.000 0.521 133 T N 1.567 116.073 114.554 -0.079 0.000 3.316 133 T HA 0.366 4.715 4.350 -0.002 0.000 0.341 133 T C 1.003 175.622 174.700 -0.136 0.000 1.397 133 T CA -0.285 61.758 62.100 -0.096 0.000 1.085 133 T CB -0.357 68.477 68.868 -0.057 0.000 1.160 133 T HN 0.785 nan 8.240 nan 0.000 0.694 134 T N 0.733 115.198 114.554 -0.150 0.000 2.748 134 T HA 0.297 4.646 4.350 -0.002 0.000 0.304 134 T C 1.787 176.402 174.700 -0.141 0.000 1.041 134 T CA -0.832 61.176 62.100 -0.152 0.000 1.033 134 T CB 0.607 69.380 68.868 -0.158 0.000 0.995 134 T HN 0.292 nan 8.240 nan 0.000 0.536 135 L N 0.869 122.012 121.223 -0.133 0.000 2.043 135 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 135 L C 2.520 179.322 176.870 -0.114 0.000 1.075 135 L CA 1.998 56.764 54.840 -0.125 0.000 0.752 135 L CB -0.705 41.289 42.059 -0.108 0.000 0.891 135 L HN 0.853 nan 8.230 nan 0.000 0.432 136 D N -1.069 119.267 120.400 -0.107 0.000 2.363 136 D HA -0.136 4.503 4.640 -0.002 0.000 0.226 136 D C 1.483 177.717 176.300 -0.109 0.000 1.020 136 D CA 0.689 54.629 54.000 -0.099 0.000 0.892 136 D CB -0.048 40.700 40.800 -0.087 0.000 0.900 136 D HN 0.209 nan 8.370 nan 0.000 0.531 137 K N 0.047 120.373 120.400 -0.124 0.000 2.373 137 K HA 0.172 4.491 4.320 -0.002 0.000 0.200 137 K C 1.941 178.446 176.600 -0.158 0.000 1.054 137 K CA -0.065 56.139 56.287 -0.139 0.000 1.065 137 K CB 0.671 33.089 32.500 -0.138 0.000 0.886 137 K HN 0.060 nan 8.250 nan 0.000 0.546 138 V N 1.329 121.154 119.914 -0.148 0.000 2.252 138 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 138 V C 2.362 178.356 176.094 -0.166 0.000 1.056 138 V CA 1.830 64.038 62.300 -0.154 0.000 1.022 138 V CB -0.467 31.268 31.823 -0.147 0.000 0.641 138 V HN -0.051 nan 8.190 nan 0.000 0.445 139 V N -0.557 119.267 119.914 -0.150 0.000 2.261 139 V HA -0.350 3.769 4.120 -0.002 0.000 0.246 139 V C 2.399 178.383 176.094 -0.183 0.000 1.047 139 V CA 2.442 64.654 62.300 -0.147 0.000 1.015 139 V CB -0.740 31.013 31.823 -0.115 0.000 0.642 139 V HN 0.621 nan 8.190 nan 0.000 0.446 140 Q N -0.172 119.514 119.800 -0.189 0.000 2.077 140 Q HA -0.290 4.049 4.340 -0.002 0.000 0.206 140 Q C 1.961 177.750 176.000 -0.352 0.000 0.989 140 Q CA 2.365 58.033 55.803 -0.225 0.000 0.853 140 Q CB -0.154 28.471 28.738 -0.189 0.000 0.907 140 Q HN 0.650 nan 8.270 nan 0.000 0.418 141 D N -0.057 120.097 120.400 -0.409 0.000 2.117 141 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 141 D C 1.719 177.463 176.300 -0.927 0.000 0.982 141 D CA 1.286 54.845 54.000 -0.734 0.000 0.828 141 D CB -0.373 40.093 40.800 -0.556 0.000 0.967 141 D HN 0.410 nan 8.370 nan 0.000 0.464 142 A N 0.845 123.404 122.820 -0.435 0.000 1.883 142 A HA -0.279 4.041 4.320 -0.002 0.000 0.217 142 A C 2.124 179.569 177.584 -0.231 0.000 1.186 142 A CA 1.756 53.664 52.037 -0.216 0.000 0.624 142 A CB -0.746 18.166 19.000 -0.147 0.000 0.822 142 A HN 0.237 nan 8.150 nan 0.000 0.444 143 Q N -1.133 118.509 119.800 -0.263 0.000 2.084 143 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 143 Q C 2.233 178.049 176.000 -0.306 0.000 0.978 143 Q CA 1.864 57.536 55.803 -0.218 0.000 0.844 143 Q CB -0.425 28.204 28.738 -0.182 0.000 0.898 143 Q HN 0.681 nan 8.270 nan 0.000 0.426 144 T N 0.807 115.049 114.554 -0.520 0.000 2.684 144 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 144 T C 1.363 175.542 174.700 -0.868 0.000 1.036 144 T CA 1.293 62.904 62.100 -0.814 0.000 1.148 144 T CB -0.283 67.943 68.868 -1.069 0.000 0.863 144 T HN 0.155 nan 8.240 nan 0.000 0.436 145 F N 1.730 121.367 119.950 -0.522 0.000 2.134 145 F HA 0.076 4.602 4.527 -0.001 0.000 0.299 145 F C 2.675 178.430 175.800 -0.075 0.000 1.097 145 F CA 0.208 58.054 58.000 -0.258 0.000 1.264 145 F CB -1.447 37.481 39.000 -0.120 0.000 1.001 145 F HN 0.151 nan 8.300 nan 0.000 0.479 146 A N -0.150 122.717 122.820 0.077 0.000 1.902 146 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 146 A C 2.154 179.788 177.584 0.083 0.000 1.181 146 A CA 1.696 53.778 52.037 0.075 0.000 0.623 146 A CB -0.829 18.183 19.000 0.021 0.000 0.818 146 A HN 0.403 nan 8.150 nan 0.000 0.443 147 E N -1.200 119.009 120.200 0.015 0.000 2.110 147 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 147 E C 1.612 178.367 176.600 0.259 0.000 0.988 147 E CA 1.242 57.687 56.400 0.076 0.000 0.804 147 E CB -0.176 29.522 29.700 -0.004 0.000 0.745 147 E HN 0.844 nan 8.360 nan 0.000 0.458 148 W N 0.580 121.935 121.300 0.092 0.000 2.525 148 W HA 0.027 4.686 4.660 -0.002 0.000 0.259 148 W C 0.375 176.946 176.519 0.088 0.000 1.253 148 W CA 0.559 57.958 57.345 0.089 0.000 1.262 148 W CB -0.125 29.395 29.460 0.100 0.000 1.122 148 W HN 0.023 nan 8.180 nan 0.000 0.607 149 K N -1.159 119.433 120.400 0.320 0.000 3.251 149 K HA -0.166 4.153 4.320 -0.002 0.000 0.282 149 K C -0.034 176.744 176.600 0.295 0.000 1.201 149 K CA 0.090 56.546 56.287 0.282 0.000 0.827 149 K CB -2.069 30.617 32.500 0.310 0.000 1.286 149 K HN -0.175 nan 8.250 nan 0.000 0.503 150 V N 1.519 121.585 119.914 0.253 0.000 2.872 150 V HA -0.080 4.039 4.120 -0.002 0.000 0.307 150 V C 1.417 177.626 176.094 0.192 0.000 1.072 150 V CA 0.787 63.195 62.300 0.179 0.000 1.148 150 V CB 0.960 32.861 31.823 0.129 0.000 0.954 150 V HN 0.269 nan 8.190 nan 0.000 0.490 151 D N 2.592 123.116 120.400 0.206 0.000 2.449 151 D HA 0.235 4.874 4.640 -0.002 0.000 0.210 151 D C 0.192 176.661 176.300 0.282 0.000 1.094 151 D CA 0.396 54.546 54.000 0.251 0.000 0.846 151 D CB 1.156 42.128 40.800 0.286 0.000 1.003 151 D HN 0.482 nan 8.370 nan 0.000 0.504 152 M N 1.116 120.839 119.600 0.205 0.000 2.414 152 M HA 0.349 4.828 4.480 -0.002 0.000 0.287 152 M C -2.438 173.896 176.300 0.057 0.000 1.181 152 M CA -0.805 54.582 55.300 0.145 0.000 0.933 152 M CB 2.847 35.500 32.600 0.089 0.000 1.732 152 M HN -0.150 nan 8.290 nan 0.000 0.486 153 L N 3.811 125.095 121.223 0.101 0.000 2.409 153 L HA 0.603 4.942 4.340 -0.002 0.000 0.272 153 L C -1.449 175.523 176.870 0.171 0.000 0.980 153 L CA -0.161 54.722 54.840 0.072 0.000 0.826 153 L CB 1.834 43.946 42.059 0.089 0.000 1.268 153 L HN 0.754 nan 8.230 nan 0.000 0.407 154 K N 4.891 125.347 120.400 0.093 0.000 2.264 154 K HA 0.444 4.763 4.320 -0.002 0.000 0.277 154 K C -1.407 175.193 176.600 -0.000 0.000 1.067 154 K CA -0.675 55.669 56.287 0.094 0.000 0.900 154 K CB 0.920 33.513 32.500 0.154 0.000 1.124 154 K HN 0.639 nan 8.250 nan 0.000 0.469 155 L N 5.202 126.475 121.223 0.084 0.000 2.272 155 L HA 0.278 4.617 4.340 -0.002 0.000 0.284 155 L C -0.383 176.523 176.870 0.060 0.000 1.045 155 L CA -0.167 54.689 54.840 0.027 0.000 0.842 155 L CB 0.698 42.850 42.059 0.155 0.000 1.224 155 L HN 0.673 nan 8.230 nan 0.000 0.430 156 D N 2.666 122.981 120.400 -0.143 0.000 2.398 156 D HA 0.419 5.058 4.640 -0.002 0.000 0.247 156 D C 0.628 176.929 176.300 0.000 0.000 1.227 156 D CA 0.393 54.401 54.000 0.013 0.000 0.980 156 D CB 1.820 42.585 40.800 -0.058 0.000 1.106 156 D HN 0.643 nan 8.370 nan 0.000 0.493 157 G N -0.253 108.443 108.800 -0.173 0.000 3.979 157 G HA2 0.142 4.101 3.960 -0.002 0.000 0.287 157 G HA3 0.142 4.101 3.960 -0.002 0.000 0.287 157 G C 0.337 174.680 174.900 -0.930 0.000 1.011 157 G CA -0.119 44.648 45.100 -0.556 0.000 0.818 157 G HN 0.509 nan 8.290 nan 0.000 0.470 158 c N 0.154 118.420 118.600 -0.557 0.000 2.727 158 c HA 0.315 4.884 4.570 -0.002 0.000 0.401 158 c C 1.107 175.121 174.090 -0.127 0.000 1.294 158 c CA 0.452 56.562 56.329 -0.364 0.000 2.134 158 c CB -1.066 41.363 42.510 -0.136 0.000 2.724 158 c HN 0.687 nan 8.230 nan 0.000 0.677 159 F N 1.317 121.263 119.950 -0.007 0.000 3.048 159 F HA -0.203 4.323 4.527 -0.002 0.000 0.269 159 F C 0.924 176.705 175.800 -0.033 0.000 0.960 159 F CA 0.807 58.831 58.000 0.040 0.000 0.909 159 F CB -1.944 37.156 39.000 0.166 0.000 0.837 159 F HN 0.707 nan 8.300 nan 0.000 0.768 160 S N -2.064 113.645 115.700 0.015 0.000 2.627 160 S HA 0.857 5.326 4.470 -0.002 0.000 0.283 160 S C -0.091 174.503 174.600 -0.010 0.000 1.127 160 S CA -0.339 57.851 58.200 -0.017 0.000 0.863 160 S CB 2.401 65.554 63.200 -0.080 0.000 1.121 160 S HN 0.355 nan 8.310 nan 0.000 0.479 161 T N -1.580 112.971 114.554 -0.005 0.000 2.902 161 T HA 0.547 4.896 4.350 -0.002 0.000 0.280 161 T C -2.151 172.562 174.700 0.022 0.000 0.992 161 T CA -1.789 60.319 62.100 0.014 0.000 1.015 161 T CB 0.565 69.440 68.868 0.012 0.000 1.044 161 T HN 0.311 nan 8.240 nan 0.000 0.520 162 P HA -0.144 nan 4.420 nan 0.000 0.215 162 P C 1.693 179.038 177.300 0.075 0.000 1.153 162 P CA 1.062 64.223 63.100 0.101 0.000 0.853 162 P CB 0.050 31.812 31.700 0.104 0.000 0.788 163 E N 0.353 120.576 120.200 0.038 0.000 2.150 163 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 163 E C 1.723 178.302 176.600 -0.035 0.000 0.985 163 E CA 1.224 57.632 56.400 0.014 0.000 0.814 163 E CB -0.971 28.734 29.700 0.010 0.000 0.752 163 E HN 0.388 nan 8.360 nan 0.000 0.466 164 E N 0.928 121.098 120.200 -0.050 0.000 2.072 164 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 164 E C 2.320 178.824 176.600 -0.159 0.000 0.985 164 E CA 0.779 57.124 56.400 -0.093 0.000 0.801 164 E CB -0.034 29.618 29.700 -0.081 0.000 0.750 164 E HN 0.207 nan 8.360 nan 0.000 0.452 165 R N 0.261 120.657 120.500 -0.172 0.000 2.096 165 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 165 R C 2.330 178.226 176.300 -0.674 0.000 1.127 165 R CA 1.059 56.958 56.100 -0.335 0.000 0.968 165 R CB -0.239 29.877 30.300 -0.307 0.000 0.861 165 R HN 0.095 nan 8.270 nan 0.000 0.440 166 A N 0.833 123.417 122.820 -0.393 0.000 1.969 166 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 166 A C 1.941 179.401 177.584 -0.208 0.000 1.169 166 A CA 1.160 53.043 52.037 -0.257 0.000 0.635 166 A CB -0.183 18.889 19.000 0.120 0.000 0.810 166 A HN 0.326 nan 8.150 nan 0.000 0.445 167 Q N -1.174 118.525 119.800 -0.169 0.000 2.123 167 Q HA 0.020 4.359 4.340 -0.002 0.000 0.196 167 Q C 2.240 178.146 176.000 -0.157 0.000 0.958 167 Q CA 0.839 56.569 55.803 -0.121 0.000 0.841 167 Q CB -0.246 28.437 28.738 -0.092 0.000 0.915 167 Q HN 0.646 nan 8.270 nan 0.000 0.455 168 G N -0.346 108.318 108.800 -0.227 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 0.909 175.644 174.900 -0.275 0.000 1.165 168 G CA 0.483 45.425 45.100 -0.262 0.000 0.784 168 G HN 0.243 nan 8.290 nan 0.000 0.535 169 Y N 1.602 121.717 120.300 -0.309 0.000 2.163 169 Y HA -0.007 4.542 4.550 -0.002 0.000 0.288 169 Y C 0.468 176.416 175.900 0.079 0.000 1.136 169 Y CA 1.646 59.686 58.100 -0.099 0.000 1.147 169 Y CB -1.046 37.237 38.460 -0.294 0.000 0.987 169 Y HN 0.241 nan 8.280 nan 0.000 0.509 170 P HA -0.184 nan 4.420 nan 0.000 0.217 170 P C 1.289 178.617 177.300 0.047 0.000 1.150 170 P CA 1.834 65.011 63.100 0.128 0.000 0.832 170 P CB -0.021 31.730 31.700 0.085 0.000 0.787 171 K N -0.837 119.551 120.400 -0.020 0.000 2.057 171 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 171 K C 2.035 178.579 176.600 -0.092 0.000 1.049 171 K CA 1.553 57.803 56.287 -0.061 0.000 0.931 171 K CB -0.434 32.011 32.500 -0.092 0.000 0.714 171 K HN -0.045 nan 8.250 nan 0.000 0.440 172 M N 0.750 120.281 119.600 -0.114 0.000 2.132 172 M HA -0.039 4.440 4.480 -0.002 0.000 0.263 172 M C 1.875 177.954 176.300 -0.367 0.000 1.065 172 M CA 1.750 56.913 55.300 -0.228 0.000 1.122 172 M CB -0.416 32.048 32.600 -0.226 0.000 1.365 172 M HN 0.180 nan 8.290 nan 0.000 0.411 173 A N -0.061 122.596 122.820 -0.272 0.000 1.883 173 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 173 A C 2.397 179.913 177.584 -0.114 0.000 1.186 173 A CA 2.409 54.320 52.037 -0.210 0.000 0.624 173 A CB -1.540 17.560 19.000 0.166 0.000 0.822 173 A HN 0.660 nan 8.150 nan 0.000 0.444 174 A N -0.370 122.414 122.820 -0.060 0.000 1.902 174 A HA 0.178 4.497 4.320 -0.002 0.000 0.217 174 A C 2.507 180.048 177.584 -0.072 0.000 1.181 174 A CA 2.130 54.139 52.037 -0.045 0.000 0.623 174 A CB -0.996 17.988 19.000 -0.028 0.000 0.818 174 A HN 1.096 nan 8.150 nan 0.000 0.443 175 A N -0.380 122.376 122.820 -0.105 0.000 1.930 175 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 175 A C 2.151 179.668 177.584 -0.111 0.000 1.175 175 A CA 1.345 53.317 52.037 -0.109 0.000 0.627 175 A CB -0.546 18.378 19.000 -0.127 0.000 0.815 175 A HN 0.464 nan 8.150 nan 0.000 0.443 176 L N -0.193 120.940 121.223 -0.150 0.000 2.046 176 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 176 L C 2.629 179.459 176.870 -0.066 0.000 1.077 176 L CA 1.517 56.285 54.840 -0.121 0.000 0.747 176 L CB -0.664 41.273 42.059 -0.203 0.000 0.896 176 L HN 0.547 nan 8.230 nan 0.000 0.432 177 N N 0.678 119.342 118.700 -0.060 0.000 2.069 177 N HA -0.216 4.523 4.740 -0.002 0.000 0.191 177 N C 1.820 177.319 175.510 -0.019 0.000 1.031 177 N CA 1.669 54.705 53.050 -0.022 0.000 0.852 177 N CB 0.078 38.559 38.487 -0.010 0.000 1.018 177 N HN 0.322 nan 8.380 nan 0.000 0.423 178 A N 0.254 123.055 122.820 -0.032 0.000 2.076 178 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 178 A C 2.225 179.792 177.584 -0.027 0.000 1.160 178 A CA 2.165 54.184 52.037 -0.029 0.000 0.653 178 A CB -1.065 17.911 19.000 -0.039 0.000 0.801 178 A HN 0.666 nan 8.150 nan 0.000 0.455 179 T N -4.112 110.424 114.554 -0.030 0.000 2.962 179 T HA 0.262 4.611 4.350 -0.002 0.000 0.270 179 T C 1.706 176.402 174.700 -0.006 0.000 1.088 179 T CA 1.352 63.438 62.100 -0.023 0.000 1.127 179 T CB -0.443 68.411 68.868 -0.022 0.000 0.883 179 T HN 1.707 nan 8.240 nan 0.000 0.493 180 G N 1.436 110.236 108.800 -0.000 0.000 2.205 180 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.261 180 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.261 180 G C 0.203 175.114 174.900 0.019 0.000 0.980 180 G CA 0.227 45.333 45.100 0.009 0.000 0.632 180 G HN 0.870 nan 8.290 nan 0.000 0.533 181 R N 1.383 121.898 120.500 0.024 0.000 2.265 181 R HA 0.496 4.835 4.340 -0.002 0.000 0.314 181 R C -2.442 173.887 176.300 0.048 0.000 1.053 181 R CA -1.773 54.350 56.100 0.039 0.000 0.931 181 R CB 0.729 31.062 30.300 0.054 0.000 1.024 181 R HN 0.032 nan 8.270 nan 0.000 0.457 182 P HA 0.079 nan 4.420 nan 0.000 0.265 182 P C -0.935 176.426 177.300 0.101 0.000 1.222 182 P CA 0.390 63.535 63.100 0.075 0.000 0.767 182 P CB 0.350 32.094 31.700 0.074 0.000 0.801 183 I N 2.479 123.111 120.570 0.105 0.000 2.439 183 I HA 0.392 4.561 4.170 -0.002 0.000 0.283 183 I C 0.353 176.568 176.117 0.163 0.000 1.023 183 I CA -1.130 60.247 61.300 0.129 0.000 1.100 183 I CB 1.828 39.884 38.000 0.093 0.000 1.238 183 I HN 0.260 nan 8.210 nan 0.000 0.445 184 A N 6.226 129.165 122.820 0.198 0.000 2.546 184 A HA 0.251 4.570 4.320 -0.002 0.000 0.243 184 A C -0.824 176.922 177.584 0.269 0.000 1.063 184 A CA 0.533 52.691 52.037 0.201 0.000 0.757 184 A CB 0.000 19.070 19.000 0.116 0.000 0.991 184 A HN 0.523 nan 8.150 nan 0.000 0.503 185 F N 3.152 123.162 119.950 0.101 0.000 2.403 185 F HA 0.490 5.016 4.527 -0.002 0.000 0.355 185 F C 0.303 176.199 175.800 0.159 0.000 1.119 185 F CA -1.004 57.072 58.000 0.127 0.000 1.007 185 F CB 1.515 40.607 39.000 0.154 0.000 1.194 185 F HN 0.423 nan 8.300 nan 0.000 0.443 186 S N 6.073 121.805 115.700 0.053 0.000 2.422 186 S HA 0.562 5.031 4.470 -0.002 0.000 0.308 186 S C -0.882 173.628 174.600 -0.149 0.000 1.097 186 S CA -0.330 57.849 58.200 -0.034 0.000 1.099 186 S CB -0.267 62.959 63.200 0.043 0.000 0.976 186 S HN 0.662 nan 8.310 nan 0.000 0.471 187 c N 4.452 122.987 118.600 -0.109 0.000 2.281 187 c HA 0.435 5.004 4.570 -0.002 0.000 0.323 187 c C 1.559 175.736 174.090 0.146 0.000 1.270 187 c CA -0.765 55.561 56.329 -0.004 0.000 1.559 187 c CB 0.478 42.925 42.510 -0.105 0.000 2.239 187 c HN 0.940 nan 8.230 nan 0.000 0.488 188 S N 1.123 116.969 115.700 0.244 0.000 2.593 188 S HA -0.071 4.398 4.470 -0.002 0.000 0.217 188 S C 1.578 176.354 174.600 0.294 0.000 0.966 188 S CA -0.152 58.219 58.200 0.284 0.000 0.914 188 S CB -0.150 63.291 63.200 0.401 0.000 0.776 188 S HN 0.937 nan 8.310 nan 0.000 0.523 189 W N 4.421 125.532 121.300 -0.314 0.000 2.280 189 W HA -0.200 4.459 4.660 -0.001 0.000 0.332 189 W C -1.557 174.859 176.519 -0.172 0.000 1.300 189 W CA 1.736 58.773 57.345 -0.514 0.000 1.274 189 W CB -1.915 26.783 29.460 -1.270 0.000 1.141 189 W HN 0.238 nan 8.180 nan 0.000 0.474 190 P HA -0.147 nan 4.420 nan 0.000 0.218 190 P C 1.463 178.699 177.300 -0.108 0.000 1.148 190 P CA 3.037 65.962 63.100 -0.292 0.000 0.822 190 P CB -0.558 30.954 31.700 -0.312 0.000 0.784 191 A N -1.051 121.738 122.820 -0.052 0.000 2.019 191 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 191 A C 1.825 179.196 177.584 -0.355 0.000 1.164 191 A CA 1.198 53.101 52.037 -0.223 0.000 0.644 191 A CB -1.691 17.132 19.000 -0.296 0.000 0.805 191 A HN 0.184 nan 8.150 nan 0.000 0.449 192 Y N -0.207 120.094 120.300 0.000 0.000 2.511 192 Y HA 0.088 4.637 4.550 -0.001 0.000 0.279 192 Y C 1.412 177.320 175.900 0.013 0.000 1.157 192 Y CA 0.766 58.878 58.100 0.020 0.000 1.300 192 Y CB 0.486 38.991 38.460 0.075 0.000 1.052 192 Y HN 0.311 nan 8.280 nan 0.000 0.529 193 E N -0.900 119.339 120.200 0.065 0.000 2.603 193 E HA 0.247 4.596 4.350 -0.002 0.000 0.211 193 E C 1.438 178.013 176.600 -0.041 0.000 0.995 193 E CA 0.534 56.937 56.400 0.006 0.000 0.990 193 E CB 0.753 30.407 29.700 -0.076 0.000 1.036 193 E HN 0.423 nan 8.360 nan 0.000 0.475 194 G N 1.054 109.829 108.800 -0.042 0.000 2.176 194 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.253 194 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.253 194 G C 1.064 175.996 174.900 0.053 0.000 0.979 194 G CA 0.362 45.459 45.100 -0.005 0.000 0.641 194 G HN 0.730 nan 8.290 nan 0.000 0.530 195 G N -1.317 107.481 108.800 -0.003 0.000 2.189 195 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.267 195 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.267 195 G C 0.284 175.310 174.900 0.211 0.000 0.975 195 G CA 1.143 46.316 45.100 0.122 0.000 0.644 195 G HN 1.511 nan 8.290 nan 0.000 0.537 196 L N -0.332 120.913 121.223 0.037 0.000 2.350 196 L HA 0.549 4.888 4.340 -0.002 0.000 0.260 196 L C -2.341 174.472 176.870 -0.095 0.000 1.015 196 L CA -2.748 52.077 54.840 -0.024 0.000 0.821 196 L CB 2.273 44.260 42.059 -0.119 0.000 1.370 196 L HN -0.212 nan 8.230 nan 0.000 0.416 197 P HA 0.071 nan 4.420 nan 0.000 0.269 197 P C -2.069 175.185 177.300 -0.077 0.000 1.215 197 P CA -0.811 62.233 63.100 -0.094 0.000 0.780 197 P CB 0.083 31.748 31.700 -0.059 0.000 0.898 198 P HA 0.078 nan 4.420 nan 0.000 0.236 198 P C 0.998 178.227 177.300 -0.119 0.000 1.177 198 P CA 0.975 64.024 63.100 -0.086 0.000 0.773 198 P CB 0.401 32.066 31.700 -0.059 0.000 0.878 199 R N -0.233 120.191 120.500 -0.126 0.000 2.115 199 R HA 0.079 4.418 4.340 -0.002 0.000 0.226 199 R C 0.556 176.687 176.300 -0.282 0.000 1.100 199 R CA 0.591 56.602 56.100 -0.148 0.000 0.980 199 R CB -0.254 29.986 30.300 -0.099 0.000 0.875 199 R HN 0.063 nan 8.270 nan 0.000 0.445 200 V N 2.215 121.907 119.914 -0.370 0.000 2.383 200 V HA 0.127 4.246 4.120 -0.002 0.000 0.275 200 V C -0.261 175.455 176.094 -0.629 0.000 1.036 200 V CA -0.384 61.523 62.300 -0.655 0.000 0.889 200 V CB 1.432 32.779 31.823 -0.793 0.000 0.985 200 V HN 0.195 nan 8.190 nan 0.000 0.459 201 Q N 3.689 123.081 119.800 -0.680 0.000 2.430 201 Q HA 0.338 4.677 4.340 -0.002 0.000 0.245 201 Q C -0.359 175.293 176.000 -0.581 0.000 1.021 201 Q CA -0.418 55.098 55.803 -0.479 0.000 0.867 201 Q CB 1.083 29.621 28.738 -0.334 0.000 1.210 201 Q HN 0.757 nan 8.270 nan 0.000 0.487 202 Y N 0.512 120.580 120.300 -0.386 0.000 2.373 202 Y HA -0.214 4.335 4.550 -0.001 0.000 0.293 202 Y C 2.528 178.187 175.900 -0.403 0.000 1.129 202 Y CA 1.439 59.254 58.100 -0.475 0.000 1.226 202 Y CB 0.280 38.526 38.460 -0.357 0.000 1.000 202 Y HN 0.626 nan 8.280 nan 0.000 0.549 203 S N -0.366 115.248 115.700 -0.143 0.000 2.368 203 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 203 S C 2.019 176.520 174.600 -0.165 0.000 1.029 203 S CA 1.102 59.218 58.200 -0.139 0.000 0.988 203 S CB -0.951 62.191 63.200 -0.097 0.000 0.838 203 S HN 0.345 nan 8.310 nan 0.000 0.462 204 L N 1.804 122.913 121.223 -0.189 0.000 1.970 204 L HA 0.025 4.364 4.340 -0.002 0.000 0.212 204 L C 2.429 179.198 176.870 -0.167 0.000 1.071 204 L CA 1.682 56.433 54.840 -0.150 0.000 0.751 204 L CB -0.885 41.081 42.059 -0.156 0.000 0.889 204 L HN 0.366 nan 8.230 nan 0.000 0.432 205 L N -0.621 120.381 121.223 -0.368 0.000 2.013 205 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 205 L C 2.644 179.367 176.870 -0.246 0.000 1.073 205 L CA 1.476 56.054 54.840 -0.437 0.000 0.753 205 L CB -0.974 40.475 42.059 -1.016 0.000 0.890 205 L HN 0.447 nan 8.230 nan 0.000 0.432 206 A N -0.571 122.075 122.820 -0.289 0.000 1.978 206 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 206 A C 1.877 179.451 177.584 -0.016 0.000 1.170 206 A CA 1.977 53.984 52.037 -0.050 0.000 0.636 206 A CB -0.433 18.395 19.000 -0.287 0.000 0.810 206 A HN 0.388 nan 8.150 nan 0.000 0.448 207 D N -0.307 120.073 120.400 -0.033 0.000 2.194 207 D HA -0.051 4.588 4.640 -0.002 0.000 0.204 207 D C 1.779 178.148 176.300 0.115 0.000 0.964 207 D CA 1.570 55.585 54.000 0.024 0.000 0.846 207 D CB -0.115 40.689 40.800 0.007 0.000 0.962 207 D HN 0.755 nan 8.370 nan 0.000 0.490 208 I N -2.898 117.770 120.570 0.164 0.000 4.070 208 I HA 0.223 4.392 4.170 -0.002 0.000 0.328 208 I C 0.054 176.420 176.117 0.415 0.000 1.298 208 I CA -0.145 61.322 61.300 0.278 0.000 1.173 208 I CB 0.453 38.639 38.000 0.310 0.000 1.051 208 I HN -0.217 nan 8.210 nan 0.000 0.409 209 c N 0.955 119.766 118.600 0.353 0.000 2.634 209 c HA 0.373 4.942 4.570 -0.002 0.000 0.313 209 c C 1.151 175.473 174.090 0.388 0.000 1.198 209 c CA -0.407 56.140 56.329 0.363 0.000 1.605 209 c CB 1.322 44.028 42.510 0.327 0.000 2.196 209 c HN 0.355 nan 8.230 nan 0.000 0.486 210 N N 0.459 119.336 118.700 0.295 0.000 2.376 210 N HA 0.230 4.969 4.740 -0.002 0.000 0.177 210 N C -0.088 175.472 175.510 0.083 0.000 1.024 210 N CA 0.689 53.858 53.050 0.198 0.000 0.893 210 N CB 0.104 38.711 38.487 0.200 0.000 0.980 210 N HN 0.707 nan 8.380 nan 0.000 0.439 211 L N -3.621 117.646 121.223 0.074 0.000 2.710 211 L HA 0.641 4.980 4.340 -0.002 0.000 0.260 211 L C -2.169 174.722 176.870 0.035 0.000 0.993 211 L CA -1.357 53.371 54.840 -0.187 0.000 0.877 211 L CB 0.967 42.983 42.059 -0.072 0.000 1.461 211 L HN 0.011 nan 8.230 nan 0.000 0.413 212 W N -0.100 121.270 121.300 0.117 0.000 3.274 212 W HA 0.709 5.368 4.660 -0.001 0.000 0.327 212 W C -1.177 175.419 176.519 0.128 0.000 1.172 212 W CA -0.955 56.438 57.345 0.080 0.000 1.217 212 W CB 0.982 30.479 29.460 0.062 0.000 1.376 212 W HN 0.404 nan 8.180 nan 0.000 0.507 213 R N 2.986 123.661 120.500 0.291 0.000 2.242 213 R HA 0.118 4.457 4.340 -0.002 0.000 0.334 213 R C 0.124 176.585 176.300 0.268 0.000 1.071 213 R CA -0.114 56.127 56.100 0.235 0.000 0.922 213 R CB 0.511 30.903 30.300 0.154 0.000 1.023 213 R HN 0.746 nan 8.270 nan 0.000 0.458 214 N N 1.423 120.334 118.700 0.351 0.000 2.300 214 N HA -0.085 4.654 4.740 -0.002 0.000 0.179 214 N C 0.047 175.517 175.510 -0.066 0.000 1.016 214 N CA 1.055 54.263 53.050 0.265 0.000 0.876 214 N CB -0.005 38.707 38.487 0.375 0.000 0.979 214 N HN 0.510 nan 8.380 nan 0.000 0.432 215 Y N 0.150 120.290 120.300 -0.266 0.000 2.974 215 Y HA 0.309 4.858 4.550 -0.002 0.000 0.310 215 Y C -1.055 174.676 175.900 -0.283 0.000 1.526 215 Y CA -1.696 56.075 58.100 -0.548 0.000 1.087 215 Y CB 0.626 38.603 38.460 -0.805 0.000 1.404 215 Y HN -0.197 nan 8.280 nan 0.000 0.491 216 D N 1.663 121.444 120.400 -1.032 0.000 2.449 216 D HA 0.061 4.700 4.640 -0.002 0.000 0.236 216 D C -0.973 175.198 176.300 -0.214 0.000 1.149 216 D CA 0.560 54.167 54.000 -0.655 0.000 0.878 216 D CB 0.333 40.655 40.800 -0.797 0.000 1.198 216 D HN 0.309 nan 8.370 nan 0.000 0.446 217 D N 0.988 121.323 120.400 -0.109 0.000 2.531 217 D HA -0.002 4.637 4.640 -0.002 0.000 0.239 217 D C 0.468 176.823 176.300 0.091 0.000 1.144 217 D CA 0.117 54.143 54.000 0.043 0.000 0.869 217 D CB 0.297 41.158 40.800 0.101 0.000 1.160 217 D HN 0.301 nan 8.370 nan 0.000 0.484 218 I N 2.363 123.023 120.570 0.149 0.000 2.692 218 I HA -0.072 4.097 4.170 -0.002 0.000 0.284 218 I C 0.116 176.324 176.117 0.151 0.000 1.159 218 I CA -0.002 61.396 61.300 0.162 0.000 1.423 218 I CB 0.281 38.389 38.000 0.181 0.000 1.380 218 I HN 0.155 nan 8.210 nan 0.000 0.580 219 Q N 4.931 124.820 119.800 0.148 0.000 2.359 219 Q HA 0.238 4.577 4.340 -0.002 0.000 0.275 219 Q C -0.948 175.121 176.000 0.116 0.000 1.082 219 Q CA -0.686 55.192 55.803 0.125 0.000 0.849 219 Q CB 1.150 29.971 28.738 0.138 0.000 1.377 219 Q HN 0.490 nan 8.270 nan 0.000 0.452 220 D N 1.476 121.931 120.400 0.090 0.000 2.671 220 D HA 0.125 4.764 4.640 -0.002 0.000 0.228 220 D C -0.882 175.501 176.300 0.138 0.000 1.102 220 D CA 0.234 54.293 54.000 0.098 0.000 1.044 220 D CB -0.356 40.506 40.800 0.103 0.000 1.113 220 D HN 0.496 nan 8.370 nan 0.000 0.480 221 S N 0.642 116.451 115.700 0.181 0.000 2.547 221 S HA 0.160 4.629 4.470 -0.002 0.000 0.270 221 S C 0.601 175.404 174.600 0.339 0.000 1.150 221 S CA -1.050 57.300 58.200 0.251 0.000 0.850 221 S CB 0.461 63.816 63.200 0.259 0.000 1.118 221 S HN 0.391 nan 8.310 nan 0.000 0.461 222 W N 1.432 122.819 121.300 0.145 0.000 2.388 222 W HA -0.102 4.557 4.660 -0.002 0.000 0.294 222 W C 1.452 178.089 176.519 0.195 0.000 1.212 222 W CA 1.048 58.476 57.345 0.139 0.000 1.271 222 W CB -0.183 29.352 29.460 0.126 0.000 1.126 222 W HN 0.917 nan 8.180 nan 0.000 0.535 223 W N 1.420 122.769 121.300 0.083 0.000 2.305 223 W HA -0.323 4.336 4.660 -0.002 0.000 0.308 223 W C 2.895 179.391 176.519 -0.039 0.000 1.226 223 W CA 3.211 60.542 57.345 -0.023 0.000 1.253 223 W CB -0.823 28.666 29.460 0.047 0.000 1.146 223 W HN -0.193 nan 8.180 nan 0.000 0.507 224 S N -0.496 115.376 115.700 0.287 0.000 2.356 224 S HA -0.206 4.263 4.470 -0.002 0.000 0.223 224 S C 1.802 176.387 174.600 -0.026 0.000 1.032 224 S CA 1.962 60.258 58.200 0.160 0.000 1.005 224 S CB -0.852 62.505 63.200 0.262 0.000 0.867 224 S HN 0.096 nan 8.310 nan 0.000 0.449 225 V N 2.293 122.178 119.914 -0.049 0.000 2.287 225 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 225 V C 2.453 178.406 176.094 -0.235 0.000 1.053 225 V CA 1.932 64.178 62.300 -0.091 0.000 1.027 225 V CB -0.756 30.980 31.823 -0.145 0.000 0.646 225 V HN 0.480 nan 8.190 nan 0.000 0.447 226 L N 0.691 121.589 121.223 -0.542 0.000 2.046 226 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 226 L C 2.777 179.461 176.870 -0.309 0.000 1.077 226 L CA 1.946 56.494 54.840 -0.487 0.000 0.747 226 L CB -0.722 40.962 42.059 -0.625 0.000 0.896 226 L HN 0.579 nan 8.230 nan 0.000 0.432 227 S N 0.110 115.549 115.700 -0.435 0.000 2.383 227 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 227 S C 1.918 176.555 174.600 0.063 0.000 1.026 227 S CA 0.870 58.875 58.200 -0.325 0.000 0.981 227 S CB -0.458 62.328 63.200 -0.690 0.000 0.818 227 S HN 0.346 nan 8.310 nan 0.000 0.472 228 I N 1.140 121.804 120.570 0.157 0.000 2.163 228 I HA -0.116 4.053 4.170 -0.002 0.000 0.240 228 I C 2.594 178.901 176.117 0.317 0.000 1.081 228 I CA 1.127 62.649 61.300 0.370 0.000 1.353 228 I CB -0.449 37.779 38.000 0.381 0.000 1.054 228 I HN 0.280 nan 8.210 nan 0.000 0.407 229 L N 0.652 121.967 121.223 0.154 0.000 1.990 229 L HA -0.314 4.025 4.340 -0.002 0.000 0.213 229 L C 2.416 179.379 176.870 0.154 0.000 1.072 229 L CA 2.050 56.957 54.840 0.112 0.000 0.755 229 L CB -0.699 41.395 42.059 0.059 0.000 0.889 229 L HN 0.365 nan 8.230 nan 0.000 0.432 230 N N -0.815 117.937 118.700 0.087 0.000 2.061 230 N HA -0.287 4.452 4.740 -0.002 0.000 0.193 230 N C 1.617 177.138 175.510 0.020 0.000 1.030 230 N CA 1.751 54.824 53.050 0.038 0.000 0.856 230 N CB -0.357 38.122 38.487 -0.013 0.000 1.023 230 N HN 0.362 nan 8.380 nan 0.000 0.424 231 W N 0.029 121.234 121.300 -0.158 0.000 2.355 231 W HA -0.040 4.619 4.660 -0.002 0.000 0.309 231 W C 1.744 178.156 176.519 -0.178 0.000 1.206 231 W CA 1.323 58.492 57.345 -0.294 0.000 1.284 231 W CB -0.687 28.220 29.460 -0.921 0.000 1.145 231 W HN 0.054 nan 8.180 nan 0.000 0.502 232 F N -0.365 119.598 119.950 0.022 0.000 2.171 232 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 232 F C 2.215 177.917 175.800 -0.164 0.000 1.090 232 F CA 1.786 59.743 58.000 -0.072 0.000 1.293 232 F CB -0.949 38.040 39.000 -0.018 0.000 1.013 232 F HN -0.309 nan 8.300 nan 0.000 0.486 233 V N -0.442 119.493 119.914 0.036 0.000 2.379 233 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 233 V C 2.011 177.964 176.094 -0.235 0.000 1.044 233 V CA 1.777 64.046 62.300 -0.052 0.000 1.036 233 V CB -0.590 31.241 31.823 0.012 0.000 0.664 233 V HN 0.273 nan 8.190 nan 0.000 0.453 234 E N -0.522 119.444 120.200 -0.388 0.000 2.160 234 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 234 E C 1.375 177.469 176.600 -0.843 0.000 0.991 234 E CA 1.203 57.217 56.400 -0.644 0.000 0.810 234 E CB -0.071 29.114 29.700 -0.859 0.000 0.742 234 E HN 0.714 nan 8.360 nan 0.000 0.466 235 H N -0.325 118.443 119.070 -0.503 0.000 2.512 235 H HA 0.079 4.634 4.556 -0.001 0.000 0.276 235 H C 1.408 176.498 175.328 -0.397 0.000 1.126 235 H CA 0.172 55.893 56.048 -0.545 0.000 1.060 235 H CB 0.332 29.533 29.762 -0.936 0.000 1.646 235 H HN 0.342 nan 8.280 nan 0.000 0.571 236 Q N 0.498 120.170 119.800 -0.214 0.000 2.170 236 Q HA -0.134 4.205 4.340 -0.002 0.000 0.203 236 Q C 0.560 176.489 176.000 -0.118 0.000 0.976 236 Q CA 1.416 57.143 55.803 -0.127 0.000 0.858 236 Q CB 0.050 28.740 28.738 -0.079 0.000 0.907 236 Q HN 0.057 nan 8.270 nan 0.000 0.433 237 D N 1.061 121.384 120.400 -0.129 0.000 2.182 237 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 237 D C 1.831 178.066 176.300 -0.108 0.000 0.986 237 D CA 0.971 54.907 54.000 -0.106 0.000 0.847 237 D CB 0.041 40.779 40.800 -0.103 0.000 0.942 237 D HN 0.324 nan 8.370 nan 0.000 0.467 238 I N 0.042 120.529 120.570 -0.139 0.000 2.339 238 I HA -0.073 4.096 4.170 -0.002 0.000 0.245 238 I C 2.423 178.398 176.117 -0.237 0.000 1.096 238 I CA 0.635 61.835 61.300 -0.166 0.000 1.408 238 I CB -0.888 37.007 38.000 -0.175 0.000 1.092 238 I HN 0.026 nan 8.210 nan 0.000 0.423 239 L N -0.148 120.924 121.223 -0.251 0.000 2.162 239 L HA -0.075 4.264 4.340 -0.002 0.000 0.205 239 L C 2.573 179.390 176.870 -0.088 0.000 1.086 239 L CA 0.598 55.284 54.840 -0.257 0.000 0.778 239 L CB -0.655 41.275 42.059 -0.215 0.000 0.928 239 L HN 0.261 nan 8.230 nan 0.000 0.446 240 Q N 1.176 120.948 119.800 -0.047 0.000 2.061 240 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 240 Q C -0.496 175.514 176.000 0.017 0.000 0.984 240 Q CA 1.998 57.805 55.803 0.007 0.000 0.846 240 Q CB -1.117 27.620 28.738 -0.001 0.000 0.902 240 Q HN 0.314 nan 8.270 nan 0.000 0.421 241 P HA -0.079 nan 4.420 nan 0.000 0.223 241 P C 1.439 178.765 177.300 0.044 0.000 1.151 241 P CA 1.379 64.485 63.100 0.010 0.000 0.787 241 P CB -0.250 31.441 31.700 -0.015 0.000 0.788 242 V N -3.524 116.415 119.914 0.042 0.000 3.129 242 V HA 0.233 4.352 4.120 -0.002 0.000 0.259 242 V C 1.031 177.311 176.094 0.311 0.000 1.116 242 V CA 0.476 62.851 62.300 0.125 0.000 1.127 242 V CB -1.613 30.237 31.823 0.045 0.000 0.742 242 V HN -0.022 nan 8.190 nan 0.000 0.474 243 A N 0.202 123.152 122.820 0.218 0.000 2.401 243 A HA 0.766 5.085 4.320 -0.002 0.000 0.259 243 A C 0.491 178.042 177.584 -0.056 0.000 1.103 243 A CA 0.563 52.682 52.037 0.136 0.000 0.789 243 A CB -0.039 19.066 19.000 0.175 0.000 1.035 243 A HN 1.360 nan 8.150 nan 0.000 0.491 244 G N 0.914 109.318 108.800 -0.661 0.000 2.441 244 G HA2 0.532 4.491 3.960 -0.002 0.000 0.294 244 G HA3 0.532 4.491 3.960 -0.002 0.000 0.294 244 G C -3.512 170.344 174.900 -1.740 0.000 1.393 244 G CA -0.887 43.692 45.100 -0.867 0.000 0.796 244 G HN 0.415 nan 8.290 nan 0.000 0.494 245 P HA 0.267 nan 4.420 nan 0.000 0.258 245 P C 1.007 177.865 177.300 -0.737 0.000 1.172 245 P CA 2.232 64.970 63.100 -0.603 0.000 0.762 245 P CB 0.675 32.286 31.700 -0.149 0.000 0.764 246 G N 3.030 111.435 108.800 -0.657 0.000 2.175 246 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.244 246 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.244 246 G C -0.231 174.469 174.900 -0.334 0.000 0.982 246 G CA 0.211 45.133 45.100 -0.297 0.000 0.641 246 G HN 0.900 nan 8.290 nan 0.000 0.527 247 H N -3.487 115.095 119.070 -0.814 0.000 3.221 247 H HA 0.547 5.102 4.556 -0.002 0.000 0.324 247 H C -0.906 173.906 175.328 -0.859 0.000 1.212 247 H CA -1.645 54.098 56.048 -0.509 0.000 1.624 247 H CB -0.422 29.357 29.762 0.028 0.000 1.899 247 H HN 0.328 nan 8.280 nan 0.000 0.538 248 W N 1.786 122.744 121.300 -0.570 0.000 2.627 248 W HA 0.468 5.127 4.660 -0.002 0.000 0.339 248 W C -0.163 175.665 176.519 -1.152 0.000 1.058 248 W CA -0.931 56.036 57.345 -0.631 0.000 1.223 248 W CB 1.150 30.373 29.460 -0.395 0.000 1.389 248 W HN 0.406 nan 8.180 nan 0.000 0.541 249 N N 2.173 120.635 118.700 -0.396 0.000 2.492 249 N HA 0.005 4.744 4.740 -0.002 0.000 0.260 249 N C -1.006 174.386 175.510 -0.197 0.000 1.215 249 N CA 0.448 53.337 53.050 -0.268 0.000 0.923 249 N CB 0.855 39.477 38.487 0.226 0.000 1.092 249 N HN 0.393 nan 8.380 nan 0.000 0.448 250 D N 1.284 121.633 120.400 -0.084 0.000 2.421 250 D HA 0.292 4.931 4.640 -0.002 0.000 0.254 250 D C -2.214 174.107 176.300 0.034 0.000 1.238 250 D CA -1.905 52.051 54.000 -0.074 0.000 0.919 250 D CB 1.409 42.179 40.800 -0.051 0.000 1.152 250 D HN 0.172 nan 8.370 nan 0.000 0.552 251 P HA 0.175 nan 4.420 nan 0.000 0.253 251 P C -0.448 176.909 177.300 0.094 0.000 1.260 251 P CA 0.078 62.978 63.100 -0.333 0.000 0.800 251 P CB 0.280 31.144 31.700 -1.394 0.000 1.162 252 D N -2.018 118.485 120.400 0.171 0.000 8.377 252 D HA -0.110 4.529 4.640 -0.002 0.000 0.332 252 D C -0.204 176.324 176.300 0.379 0.000 2.717 252 D CA 0.018 54.174 54.000 0.260 0.000 2.017 252 D CB -0.907 40.038 40.800 0.243 0.000 1.168 252 D HN -0.116 nan 8.370 nan 0.000 1.135 253 M N 0.485 120.223 119.600 0.230 0.000 2.232 253 M HA 0.235 4.714 4.480 -0.002 0.000 0.321 253 M C 0.281 176.585 176.300 0.006 0.000 1.101 253 M CA -0.015 55.360 55.300 0.124 0.000 1.181 253 M CB 0.251 32.884 32.600 0.054 0.000 1.432 253 M HN 0.216 nan 8.290 nan 0.000 0.457 254 L N 2.561 123.729 121.223 -0.092 0.000 2.380 254 L HA 0.080 4.419 4.340 -0.002 0.000 0.273 254 L C 0.771 177.528 176.870 -0.188 0.000 1.138 254 L CA -0.105 54.581 54.840 -0.257 0.000 0.832 254 L CB 0.322 42.275 42.059 -0.177 0.000 1.124 254 L HN 0.729 nan 8.230 nan 0.000 0.454 255 L N 3.817 124.910 121.223 -0.216 0.000 2.607 255 L HA 0.204 4.543 4.340 -0.002 0.000 0.228 255 L C 0.539 177.327 176.870 -0.138 0.000 1.123 255 L CA -0.186 54.569 54.840 -0.141 0.000 0.890 255 L CB 0.050 42.053 42.059 -0.093 0.000 1.103 255 L HN 0.529 nan 8.230 nan 0.000 0.468 256 I N 0.895 121.380 120.570 -0.141 0.000 2.741 256 I HA 0.024 4.193 4.170 -0.002 0.000 0.288 256 I C 1.399 177.448 176.117 -0.114 0.000 1.192 256 I CA 1.116 62.351 61.300 -0.109 0.000 1.426 256 I CB 0.256 38.214 38.000 -0.070 0.000 1.367 256 I HN 0.306 nan 8.210 nan 0.000 0.563 257 G N 3.392 112.113 108.800 -0.131 0.000 2.201 257 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.212 257 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.212 257 G C 0.406 175.127 174.900 -0.299 0.000 0.994 257 G CA -0.278 44.726 45.100 -0.160 0.000 0.644 257 G HN 0.534 nan 8.290 nan 0.000 0.508 258 N N -0.547 117.953 118.700 -0.333 0.000 2.718 258 N HA 0.695 5.434 4.740 -0.002 0.000 0.298 258 N C 0.952 176.103 175.510 -0.598 0.000 1.369 258 N CA 0.157 52.859 53.050 -0.580 0.000 0.839 258 N CB -0.259 38.037 38.487 -0.318 0.000 1.108 258 N HN 0.050 nan 8.380 nan 0.000 0.489 259 F N -0.821 119.092 119.950 -0.061 0.000 2.680 259 F HA 0.375 4.901 4.527 -0.001 0.000 0.290 259 F C 2.128 177.913 175.800 -0.025 0.000 1.114 259 F CA -0.047 57.925 58.000 -0.046 0.000 1.333 259 F CB -0.313 38.655 39.000 -0.054 0.000 1.091 259 F HN 0.444 nan 8.300 nan 0.000 0.606 260 G N 0.512 109.407 108.800 0.159 0.000 2.603 260 G HA2 0.176 4.135 3.960 -0.002 0.000 0.214 260 G HA3 0.176 4.135 3.960 -0.002 0.000 0.214 260 G C 0.570 175.527 174.900 0.096 0.000 1.140 260 G CA 0.092 45.272 45.100 0.132 0.000 0.800 260 G HN 0.045 nan 8.290 nan 0.000 0.533 261 L N 2.157 123.404 121.223 0.039 0.000 2.309 261 L HA 0.379 4.718 4.340 -0.002 0.000 0.282 261 L C 0.755 177.577 176.870 -0.080 0.000 1.036 261 L CA -0.727 54.103 54.840 -0.017 0.000 0.806 261 L CB 1.823 43.865 42.059 -0.028 0.000 1.220 261 L HN 0.175 nan 8.230 nan 0.000 0.429 262 S N 1.945 117.560 115.700 -0.142 0.000 2.617 262 S HA 0.102 4.571 4.470 -0.002 0.000 0.259 262 S C 0.908 175.408 174.600 -0.166 0.000 1.301 262 S CA -0.603 57.510 58.200 -0.146 0.000 0.984 262 S CB 0.994 64.088 63.200 -0.176 0.000 0.954 262 S HN 0.569 nan 8.310 nan 0.000 0.572 263 L N 0.854 121.991 121.223 -0.142 0.000 1.989 263 L HA -0.078 4.261 4.340 -0.002 0.000 0.211 263 L C 2.529 179.285 176.870 -0.191 0.000 1.071 263 L CA 2.002 56.753 54.840 -0.148 0.000 0.749 263 L CB -1.316 40.670 42.059 -0.122 0.000 0.890 263 L HN 0.765 nan 8.230 nan 0.000 0.431 264 E N -0.280 119.801 120.200 -0.198 0.000 2.085 264 E HA -0.276 4.074 4.350 -0.002 0.000 0.194 264 E C 2.195 178.633 176.600 -0.269 0.000 0.994 264 E CA 1.715 57.990 56.400 -0.208 0.000 0.801 264 E CB -0.294 29.300 29.700 -0.177 0.000 0.743 264 E HN 0.701 nan 8.360 nan 0.000 0.453 265 Q N 0.122 119.670 119.800 -0.418 0.000 2.167 265 Q HA -0.039 4.300 4.340 -0.002 0.000 0.202 265 Q C 2.311 178.149 176.000 -0.269 0.000 0.970 265 Q CA 1.288 56.706 55.803 -0.642 0.000 0.855 265 Q CB 0.036 28.205 28.738 -0.949 0.000 0.911 265 Q HN 0.072 nan 8.270 nan 0.000 0.438 266 S N 0.488 116.068 115.700 -0.200 0.000 2.368 266 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 266 S C 1.764 176.304 174.600 -0.099 0.000 1.029 266 S CA 0.956 59.078 58.200 -0.130 0.000 0.988 266 S CB -0.101 63.026 63.200 -0.121 0.000 0.838 266 S HN 0.295 nan 8.310 nan 0.000 0.462 267 R N 1.004 121.417 120.500 -0.145 0.000 2.115 267 R HA 0.035 4.374 4.340 -0.002 0.000 0.230 267 R C 2.537 178.870 176.300 0.055 0.000 1.111 267 R CA 1.110 57.128 56.100 -0.136 0.000 0.976 267 R CB -0.411 29.574 30.300 -0.525 0.000 0.870 267 R HN 0.403 nan 8.270 nan 0.000 0.445 268 A N 0.797 123.612 122.820 -0.008 0.000 1.873 268 A HA -0.224 4.095 4.320 -0.002 0.000 0.215 268 A C 2.074 179.646 177.584 -0.020 0.000 1.186 268 A CA 1.198 53.246 52.037 0.019 0.000 0.616 268 A CB -0.504 18.551 19.000 0.092 0.000 0.823 268 A HN 0.324 nan 8.150 nan 0.000 0.442 269 Q N -1.474 118.310 119.800 -0.025 0.000 2.084 269 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 269 Q C 2.072 177.975 176.000 -0.161 0.000 0.978 269 Q CA 2.020 57.702 55.803 -0.201 0.000 0.844 269 Q CB -0.200 28.289 28.738 -0.414 0.000 0.898 269 Q HN 0.583 nan 8.270 nan 0.000 0.426 270 M N 0.295 119.858 119.600 -0.062 0.000 2.065 270 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 270 M C 1.950 178.299 176.300 0.080 0.000 1.069 270 M CA 2.141 57.462 55.300 0.034 0.000 1.110 270 M CB -0.547 32.133 32.600 0.133 0.000 1.328 270 M HN 0.249 nan 8.290 nan 0.000 0.405 271 A N -0.409 122.467 122.820 0.093 0.000 1.902 271 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 271 A C 2.163 179.733 177.584 -0.024 0.000 1.181 271 A CA 1.791 53.851 52.037 0.038 0.000 0.623 271 A CB -1.056 17.996 19.000 0.085 0.000 0.818 271 A HN 0.580 nan 8.150 nan 0.000 0.443 272 L N -2.377 118.818 121.223 -0.048 0.000 2.072 272 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 272 L C 2.647 179.546 176.870 0.047 0.000 1.079 272 L CA 0.849 55.606 54.840 -0.139 0.000 0.752 272 L CB -0.480 41.423 42.059 -0.260 0.000 0.906 272 L HN 0.594 nan 8.230 nan 0.000 0.436 273 W N 0.399 121.570 121.300 -0.215 0.000 2.342 273 W HA -0.224 4.435 4.660 -0.002 0.000 0.297 273 W C 2.487 178.904 176.519 -0.171 0.000 1.213 273 W CA 1.267 58.496 57.345 -0.192 0.000 1.251 273 W CB -0.356 29.020 29.460 -0.141 0.000 1.136 273 W HN 0.193 nan 8.180 nan 0.000 0.526 274 T N 0.685 115.290 114.554 0.086 0.000 2.737 274 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 274 T C 1.847 176.521 174.700 -0.043 0.000 1.038 274 T CA 2.124 64.219 62.100 -0.007 0.000 1.144 274 T CB -0.704 68.160 68.868 -0.008 0.000 0.866 274 T HN 0.095 nan 8.240 nan 0.000 0.434 275 V N 0.333 120.221 119.914 -0.043 0.000 2.720 275 V HA 0.040 4.159 4.120 -0.002 0.000 0.256 275 V C 2.056 178.128 176.094 -0.037 0.000 1.082 275 V CA 1.384 63.669 62.300 -0.025 0.000 1.101 275 V CB -1.153 30.665 31.823 -0.008 0.000 0.693 275 V HN 0.416 nan 8.190 nan 0.000 0.479 276 L N 0.714 121.870 121.223 -0.112 0.000 2.591 276 L HA 0.476 4.815 4.340 -0.002 0.000 0.228 276 L C 1.683 178.466 176.870 -0.144 0.000 1.133 276 L CA 0.453 55.200 54.840 -0.154 0.000 0.880 276 L CB -0.652 41.193 42.059 -0.357 0.000 1.033 276 L HN 0.481 nan 8.230 nan 0.000 0.450 277 A N 0.452 123.190 122.820 -0.138 0.000 2.745 277 A HA -0.169 4.150 4.320 -0.002 0.000 0.296 277 A C 0.794 178.185 177.584 -0.322 0.000 1.500 277 A CA 0.569 52.482 52.037 -0.207 0.000 0.766 277 A CB -1.918 17.043 19.000 -0.064 0.000 1.030 277 A HN 0.448 nan 8.150 nan 0.000 0.489 278 A N -0.312 122.320 122.820 -0.315 0.000 2.332 278 A HA 0.679 4.998 4.320 -0.002 0.000 0.258 278 A C -1.711 175.699 177.584 -0.290 0.000 1.087 278 A CA -1.250 50.575 52.037 -0.353 0.000 0.802 278 A CB -0.025 18.647 19.000 -0.546 0.000 1.042 278 A HN 0.388 nan 8.150 nan 0.000 0.489 279 P HA 0.118 nan 4.420 nan 0.000 0.267 279 P C -0.781 176.527 177.300 0.013 0.000 1.200 279 P CA 0.389 63.393 63.100 -0.160 0.000 0.772 279 P CB 0.255 31.901 31.700 -0.089 0.000 0.855 280 L N 3.679 124.904 121.223 0.003 0.000 2.475 280 L HA 0.288 4.627 4.340 -0.002 0.000 0.253 280 L C -0.116 176.875 176.870 0.201 0.000 1.137 280 L CA -0.121 54.789 54.840 0.117 0.000 1.058 280 L CB -0.438 41.647 42.059 0.044 0.000 1.382 280 L HN 0.215 nan 8.230 nan 0.000 0.416 281 L N 2.562 123.884 121.223 0.165 0.000 2.287 281 L HA 0.410 4.749 4.340 -0.002 0.000 0.280 281 L C 0.390 177.305 176.870 0.074 0.000 1.055 281 L CA -0.221 54.707 54.840 0.146 0.000 0.863 281 L CB 0.960 43.076 42.059 0.095 0.000 1.245 281 L HN 0.517 nan 8.230 nan 0.000 0.432 282 M N 1.570 121.215 119.600 0.075 0.000 2.240 282 M HA 0.044 4.523 4.480 -0.002 0.000 0.317 282 M C 0.497 176.645 176.300 -0.254 0.000 1.087 282 M CA 0.785 56.047 55.300 -0.063 0.000 1.176 282 M CB 0.641 33.186 32.600 -0.092 0.000 1.439 282 M HN 0.477 nan 8.290 nan 0.000 0.452 283 S N 0.853 116.390 115.700 -0.272 0.000 2.385 283 S HA 0.404 4.873 4.470 -0.002 0.000 0.191 283 S C -0.937 173.546 174.600 -0.196 0.000 1.196 283 S CA -0.466 57.480 58.200 -0.424 0.000 1.178 283 S CB 0.690 63.705 63.200 -0.308 0.000 1.258 283 S HN 0.846 nan 8.310 nan 0.000 0.430 284 T N 1.393 115.978 114.554 0.051 0.000 2.769 284 T HA 0.363 4.712 4.350 -0.002 0.000 0.306 284 T C -2.152 172.724 174.700 0.294 0.000 1.400 284 T CA -0.449 61.672 62.100 0.034 0.000 1.007 284 T CB 1.749 70.574 68.868 -0.071 0.000 1.392 284 T HN 0.336 nan 8.240 nan 0.000 0.500 285 D N 2.494 122.959 120.400 0.109 0.000 2.374 285 D HA 0.231 4.870 4.640 -0.002 0.000 0.240 285 D C 1.470 177.816 176.300 0.077 0.000 1.229 285 D CA -0.166 53.967 54.000 0.222 0.000 0.895 285 D CB 0.230 41.141 40.800 0.185 0.000 1.046 285 D HN 0.477 nan 8.370 nan 0.000 0.498 286 L N 3.189 124.414 121.223 0.002 0.000 2.456 286 L HA -0.047 4.292 4.340 -0.002 0.000 0.224 286 L C 2.226 179.103 176.870 0.011 0.000 1.148 286 L CA 0.526 55.322 54.840 -0.074 0.000 0.825 286 L CB -0.072 41.800 42.059 -0.312 0.000 0.937 286 L HN 0.247 nan 8.230 nan 0.000 0.450 287 R N -0.271 120.229 120.500 0.000 0.000 2.148 287 R HA -0.060 4.279 4.340 -0.002 0.000 0.223 287 R C 1.778 178.097 176.300 0.031 0.000 1.088 287 R CA 1.691 57.798 56.100 0.012 0.000 0.985 287 R CB -0.176 30.122 30.300 -0.003 0.000 0.880 287 R HN 0.419 nan 8.270 nan 0.000 0.451 288 T N -2.620 111.954 114.554 0.034 0.000 3.043 288 T HA 0.262 4.611 4.350 -0.002 0.000 0.272 288 T C 0.612 175.321 174.700 0.015 0.000 0.990 288 T CA -0.488 61.626 62.100 0.024 0.000 0.897 288 T CB 0.075 68.955 68.868 0.020 0.000 1.111 288 T HN 0.056 nan 8.240 nan 0.000 0.529 289 I N 4.374 124.964 120.570 0.034 0.000 2.826 289 I HA 0.099 4.268 4.170 -0.002 0.000 0.295 289 I C 0.704 176.846 176.117 0.041 0.000 1.213 289 I CA -0.054 61.270 61.300 0.039 0.000 1.436 289 I CB 0.591 38.659 38.000 0.112 0.000 1.348 289 I HN 0.488 nan 8.210 nan 0.000 0.570 290 S N 5.975 121.681 115.700 0.011 0.000 2.593 290 S HA 0.290 4.759 4.470 -0.002 0.000 0.269 290 S C 1.219 175.828 174.600 0.015 0.000 1.334 290 S CA -0.234 57.968 58.200 0.004 0.000 1.015 290 S CB 1.605 64.795 63.200 -0.017 0.000 0.912 290 S HN 0.834 nan 8.310 nan 0.000 0.541 291 A N 1.008 123.828 122.820 0.000 0.000 1.917 291 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 291 A C 2.311 179.890 177.584 -0.007 0.000 1.182 291 A CA 1.995 54.026 52.037 -0.010 0.000 0.633 291 A CB -1.227 17.763 19.000 -0.017 0.000 0.819 291 A HN 0.960 nan 8.150 nan 0.000 0.448 292 Q N -0.685 119.109 119.800 -0.010 0.000 2.079 292 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 292 Q C 1.791 177.787 176.000 -0.007 0.000 0.974 292 Q CA 1.629 57.422 55.803 -0.016 0.000 0.840 292 Q CB -0.105 28.615 28.738 -0.031 0.000 0.898 292 Q HN 0.668 nan 8.270 nan 0.000 0.430 293 N N 0.098 118.799 118.700 0.002 0.000 2.216 293 N HA -0.134 4.605 4.740 -0.002 0.000 0.183 293 N C 1.623 177.186 175.510 0.089 0.000 1.017 293 N CA 1.082 54.145 53.050 0.022 0.000 0.861 293 N CB -0.210 38.276 38.487 -0.001 0.000 0.986 293 N HN 0.346 nan 8.380 nan 0.000 0.428 294 M N 0.906 120.566 119.600 0.100 0.000 2.117 294 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 294 M C 0.772 177.078 176.300 0.011 0.000 1.065 294 M CA 1.664 57.023 55.300 0.098 0.000 1.114 294 M CB 0.014 32.605 32.600 -0.016 0.000 1.361 294 M HN -0.118 nan 8.290 nan 0.000 0.408 295 D N 0.622 121.028 120.400 0.009 0.000 2.149 295 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 295 D C 1.832 178.188 176.300 0.094 0.000 0.990 295 D CA 1.422 55.436 54.000 0.024 0.000 0.839 295 D CB -0.343 40.470 40.800 0.022 0.000 0.948 295 D HN 0.471 nan 8.370 nan 0.000 0.460 296 I N 0.131 120.771 120.570 0.117 0.000 2.163 296 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 296 I C 2.308 178.548 176.117 0.206 0.000 1.081 296 I CA 0.795 62.214 61.300 0.197 0.000 1.353 296 I CB -0.203 37.871 38.000 0.123 0.000 1.054 296 I HN -0.032 nan 8.210 nan 0.000 0.407 297 L N -0.124 121.222 121.223 0.206 0.000 2.201 297 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 297 L C 1.871 178.952 176.870 0.352 0.000 1.105 297 L CA 1.180 56.204 54.840 0.306 0.000 0.775 297 L CB -0.353 41.927 42.059 0.367 0.000 0.913 297 L HN 0.329 nan 8.230 nan 0.000 0.440 298 Q N -0.462 119.437 119.800 0.164 0.000 2.204 298 Q HA 0.077 4.416 4.340 -0.002 0.000 0.209 298 Q C 0.105 176.139 176.000 0.057 0.000 0.861 298 Q CA -0.333 55.520 55.803 0.083 0.000 0.971 298 Q CB 0.118 28.753 28.738 -0.172 0.000 1.095 298 Q HN 0.273 nan 8.270 nan 0.000 0.486 299 N N 2.343 121.093 118.700 0.083 0.000 2.429 299 N HA -0.010 4.729 4.740 -0.002 0.000 0.271 299 N C -2.004 173.504 175.510 -0.004 0.000 1.272 299 N CA -1.157 51.914 53.050 0.034 0.000 0.921 299 N CB 1.170 39.676 38.487 0.032 0.000 1.128 299 N HN -0.014 nan 8.380 nan 0.000 0.481 300 P HA -0.136 nan 4.420 nan 0.000 0.216 300 P C 1.559 178.802 177.300 -0.094 0.000 1.153 300 P CA 0.513 63.583 63.100 -0.051 0.000 0.848 300 P CB 0.291 31.960 31.700 -0.053 0.000 0.787 301 L N -1.445 119.707 121.223 -0.118 0.000 2.093 301 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 301 L C 2.296 179.055 176.870 -0.185 0.000 1.085 301 L CA 1.817 56.542 54.840 -0.191 0.000 0.755 301 L CB -1.343 40.602 42.059 -0.190 0.000 0.904 301 L HN -0.121 nan 8.230 nan 0.000 0.435 302 M N -0.547 118.968 119.600 -0.142 0.000 2.086 302 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 302 M C 2.070 178.315 176.300 -0.091 0.000 1.067 302 M CA 1.949 57.175 55.300 -0.122 0.000 1.116 302 M CB -0.420 32.112 32.600 -0.112 0.000 1.348 302 M HN 0.282 nan 8.290 nan 0.000 0.407 303 I N -0.482 120.042 120.570 -0.076 0.000 2.202 303 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 303 I C 2.461 178.511 176.117 -0.112 0.000 1.091 303 I CA 1.385 62.632 61.300 -0.088 0.000 1.368 303 I CB -0.644 37.314 38.000 -0.071 0.000 1.058 303 I HN 0.355 nan 8.210 nan 0.000 0.410 304 K N 1.535 121.861 120.400 -0.124 0.000 2.044 304 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 304 K C 2.130 178.653 176.600 -0.128 0.000 1.049 304 K CA 1.818 58.022 56.287 -0.137 0.000 0.927 304 K CB -0.184 32.201 32.500 -0.191 0.000 0.713 304 K HN 0.261 nan 8.250 nan 0.000 0.443 305 I N 1.564 122.052 120.570 -0.138 0.000 2.179 305 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 305 I C 2.597 178.678 176.117 -0.061 0.000 1.088 305 I CA 1.264 62.520 61.300 -0.073 0.000 1.357 305 I CB -0.542 37.432 38.000 -0.043 0.000 1.051 305 I HN 0.383 nan 8.210 nan 0.000 0.409 306 N N 0.878 119.523 118.700 -0.090 0.000 2.149 306 N HA -0.212 4.527 4.740 -0.002 0.000 0.188 306 N C 1.431 176.838 175.510 -0.172 0.000 1.019 306 N CA 1.296 54.268 53.050 -0.129 0.000 0.857 306 N CB 0.077 38.484 38.487 -0.134 0.000 0.997 306 N HN 0.368 nan 8.380 nan 0.000 0.426 307 Q N 1.166 120.883 119.800 -0.139 0.000 2.282 307 Q HA 0.030 4.370 4.340 -0.002 0.000 0.205 307 Q C -0.684 175.280 176.000 -0.059 0.000 0.915 307 Q CA -0.077 55.652 55.803 -0.123 0.000 0.949 307 Q CB -0.694 27.980 28.738 -0.106 0.000 1.035 307 Q HN 0.385 nan 8.270 nan 0.000 0.484 308 D N 1.403 121.780 120.400 -0.038 0.000 2.487 308 D HA -0.037 4.603 4.640 -0.002 0.000 0.243 308 D C -1.467 174.865 176.300 0.054 0.000 1.154 308 D CA -1.127 52.883 54.000 0.017 0.000 0.876 308 D CB 1.125 41.953 40.800 0.046 0.000 1.161 308 D HN -0.067 nan 8.370 nan 0.000 0.478 309 P HA -0.130 nan 4.420 nan 0.000 0.221 309 P C 1.174 178.533 177.300 0.100 0.000 1.145 309 P CA 0.896 64.043 63.100 0.077 0.000 0.795 309 P CB 0.145 31.879 31.700 0.057 0.000 0.775 310 L N -2.217 119.064 121.223 0.097 0.000 2.217 310 L HA 0.062 4.401 4.340 -0.002 0.000 0.211 310 L C 1.549 178.498 176.870 0.131 0.000 1.107 310 L CA 0.908 55.806 54.840 0.097 0.000 0.783 310 L CB -1.401 40.711 42.059 0.087 0.000 0.919 310 L HN 0.104 nan 8.230 nan 0.000 0.442 311 G N 1.545 110.465 108.800 0.200 0.000 2.341 311 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.292 311 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.292 311 G C 0.118 175.185 174.900 0.278 0.000 1.021 311 G CA 0.034 45.361 45.100 0.378 0.000 0.905 311 G HN 0.352 nan 8.290 nan 0.000 0.508 312 I N 0.383 121.053 120.570 0.167 0.000 2.337 312 I HA 0.178 4.347 4.170 -0.002 0.000 0.291 312 I C 0.952 177.141 176.117 0.121 0.000 1.046 312 I CA -0.458 60.915 61.300 0.123 0.000 1.324 312 I CB 1.208 39.259 38.000 0.086 0.000 1.409 312 I HN 0.338 nan 8.210 nan 0.000 0.494 313 Q N 4.666 124.542 119.800 0.126 0.000 2.330 313 Q HA 0.225 4.564 4.340 -0.002 0.000 0.279 313 Q C 0.445 176.485 176.000 0.066 0.000 1.024 313 Q CA -0.065 55.795 55.803 0.095 0.000 0.900 313 Q CB 1.029 29.827 28.738 0.101 0.000 1.221 313 Q HN 0.804 nan 8.270 nan 0.000 0.396 314 G N 3.202 112.037 108.800 0.058 0.000 2.621 314 G HA2 0.355 4.315 3.960 -0.002 0.000 0.271 314 G HA3 0.355 4.315 3.960 -0.002 0.000 0.271 314 G C -0.877 174.070 174.900 0.078 0.000 1.236 314 G CA -0.450 44.692 45.100 0.070 0.000 0.958 314 G HN 0.686 nan 8.290 nan 0.000 0.512 315 R N -1.049 119.497 120.500 0.076 0.000 2.740 315 R HA 0.336 4.675 4.340 -0.002 0.000 0.273 315 R C -0.539 175.719 176.300 -0.071 0.000 0.998 315 R CA -0.914 55.195 56.100 0.015 0.000 0.900 315 R CB 1.912 32.191 30.300 -0.035 0.000 1.223 315 R HN 0.501 nan 8.270 nan 0.000 0.466 316 R N 4.182 124.508 120.500 -0.290 0.000 2.248 316 R HA 0.123 4.462 4.340 -0.002 0.000 0.328 316 R C 0.855 176.961 176.300 -0.322 0.000 1.067 316 R CA 0.174 55.864 56.100 -0.684 0.000 0.924 316 R CB 0.323 30.115 30.300 -0.846 0.000 1.013 316 R HN 0.687 nan 8.270 nan 0.000 0.454 317 I N -0.158 120.280 120.570 -0.220 0.000 3.941 317 I HA 0.267 4.436 4.170 -0.002 0.000 0.321 317 I C 0.142 176.225 176.117 -0.057 0.000 1.284 317 I CA 0.077 61.318 61.300 -0.099 0.000 1.226 317 I CB 0.211 38.197 38.000 -0.024 0.000 1.045 317 I HN 0.407 nan 8.210 nan 0.000 0.420 318 H N 1.999 120.993 119.070 -0.127 0.000 3.086 318 H HA 0.490 5.046 4.556 -0.000 0.000 0.353 318 H C -1.604 173.675 175.328 -0.082 0.000 1.134 318 H CA -0.760 55.253 56.048 -0.058 0.000 1.248 318 H CB 2.571 32.353 29.762 0.033 0.000 1.878 318 H HN 0.053 nan 8.280 nan 0.000 0.527 319 K N 3.721 124.148 120.400 0.046 0.000 2.668 319 K HA 0.190 4.509 4.320 -0.002 0.000 0.246 319 K C -0.851 175.789 176.600 0.067 0.000 0.976 319 K CA -0.569 55.730 56.287 0.019 0.000 0.902 319 K CB 1.275 33.743 32.500 -0.054 0.000 1.172 319 K HN 0.555 nan 8.250 nan 0.000 0.452 320 E N 2.990 123.243 120.200 0.087 0.000 2.283 320 E HA 0.071 4.420 4.350 -0.002 0.000 0.267 320 E C 0.554 177.168 176.600 0.022 0.000 1.045 320 E CA -0.459 56.001 56.400 0.101 0.000 0.884 320 E CB 1.407 31.200 29.700 0.155 0.000 1.106 320 E HN 0.604 nan 8.360 nan 0.000 0.408 321 K N -0.438 119.981 120.400 0.031 0.000 2.362 321 K HA -0.092 4.227 4.320 -0.002 0.000 0.200 321 K C 1.441 178.025 176.600 -0.026 0.000 1.046 321 K CA 1.360 57.649 56.287 0.003 0.000 0.952 321 K CB -0.124 32.388 32.500 0.019 0.000 0.753 321 K HN 0.326 nan 8.250 nan 0.000 0.466 322 S N 1.281 116.957 115.700 -0.041 0.000 2.603 322 S HA 0.021 4.490 4.470 -0.002 0.000 0.229 322 S C 1.058 175.489 174.600 -0.283 0.000 0.972 322 S CA 0.560 58.660 58.200 -0.168 0.000 0.935 322 S CB -0.795 62.274 63.200 -0.218 0.000 0.769 322 S HN 0.499 nan 8.310 nan 0.000 0.536 323 L N -0.769 120.346 121.223 -0.181 0.000 4.560 323 L HA -0.127 4.212 4.340 -0.002 0.000 0.415 323 L C -0.643 176.073 176.870 -0.257 0.000 1.123 323 L CA -0.191 54.536 54.840 -0.189 0.000 0.991 323 L CB -1.982 39.973 42.059 -0.173 0.000 2.127 323 L HN 0.362 nan 8.230 nan 0.000 0.765 324 I N 1.450 121.848 120.570 -0.286 0.000 2.416 324 I HA 0.209 4.378 4.170 -0.002 0.000 0.288 324 I C 1.029 177.030 176.117 -0.193 0.000 1.051 324 I CA 0.304 61.413 61.300 -0.319 0.000 1.375 324 I CB 0.836 38.515 38.000 -0.535 0.000 1.407 324 I HN 0.142 nan 8.210 nan 0.000 0.516 325 E N 4.853 124.999 120.200 -0.091 0.000 2.202 325 E HA 0.599 4.948 4.350 -0.002 0.000 0.272 325 E C -1.128 175.536 176.600 0.107 0.000 0.951 325 E CA -0.801 55.626 56.400 0.045 0.000 0.813 325 E CB 2.769 32.598 29.700 0.215 0.000 1.151 325 E HN 0.269 nan 8.360 nan 0.000 0.398 326 V N 3.128 123.069 119.914 0.046 0.000 2.444 326 V HA 0.305 4.424 4.120 -0.002 0.000 0.294 326 V C -1.194 174.871 176.094 -0.048 0.000 1.022 326 V CA -0.828 61.495 62.300 0.039 0.000 0.850 326 V CB 0.450 32.319 31.823 0.076 0.000 0.992 326 V HN 0.560 nan 8.190 nan 0.000 0.426 327 Y N 4.100 124.359 120.300 -0.068 0.000 2.420 327 Y HA 0.746 5.294 4.550 -0.002 0.000 0.334 327 Y C 0.201 176.057 175.900 -0.073 0.000 1.094 327 Y CA -0.987 57.084 58.100 -0.049 0.000 1.126 327 Y CB 1.971 40.406 38.460 -0.041 0.000 1.217 327 Y HN 0.456 nan 8.280 nan 0.000 0.462 328 M N 4.210 123.871 119.600 0.102 0.000 2.327 328 M HA 0.433 4.912 4.480 -0.002 0.000 0.298 328 M C -1.740 174.606 176.300 0.078 0.000 1.065 328 M CA -0.590 54.754 55.300 0.072 0.000 0.916 328 M CB 2.033 34.649 32.600 0.026 0.000 1.630 328 M HN 0.872 nan 8.290 nan 0.000 0.442 329 R N 5.824 126.380 120.500 0.093 0.000 2.480 329 R HA 0.651 4.990 4.340 -0.002 0.000 0.306 329 R C -2.744 173.619 176.300 0.105 0.000 0.958 329 R CA -1.395 54.758 56.100 0.087 0.000 0.861 329 R CB 1.971 32.320 30.300 0.082 0.000 1.171 329 R HN 0.342 nan 8.270 nan 0.000 0.445 330 P HA 0.180 nan 4.420 nan 0.000 0.276 330 P C -0.893 176.476 177.300 0.116 0.000 1.230 330 P CA -0.058 63.101 63.100 0.099 0.000 0.776 330 P CB 0.812 32.553 31.700 0.068 0.000 0.888 331 L N 0.784 122.091 121.223 0.140 0.000 2.257 331 L HA 0.536 4.875 4.340 -0.002 0.000 0.257 331 L C 0.608 177.559 176.870 0.135 0.000 1.033 331 L CA -1.062 53.868 54.840 0.149 0.000 0.835 331 L CB 1.675 43.864 42.059 0.217 0.000 1.398 331 L HN 0.295 nan 8.230 nan 0.000 0.429 332 S N -0.871 114.903 115.700 0.124 0.000 2.589 332 S HA 0.169 4.638 4.470 -0.002 0.000 0.265 332 S C 0.334 175.000 174.600 0.109 0.000 1.342 332 S CA -0.254 58.006 58.200 0.101 0.000 1.005 332 S CB 0.533 63.781 63.200 0.081 0.000 0.909 332 S HN 0.744 nan 8.310 nan 0.000 0.555 333 N N 0.221 118.971 118.700 0.085 0.000 2.747 333 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 333 N C -0.407 175.158 175.510 0.092 0.000 1.107 333 N CA 0.991 54.087 53.050 0.076 0.000 0.707 333 N CB -1.450 37.078 38.487 0.069 0.000 1.054 333 N HN 0.804 nan 8.380 nan 0.000 0.555 334 K N -3.895 116.567 120.400 0.103 0.000 3.130 334 K HA -0.236 4.083 4.320 -0.002 0.000 0.282 334 K C 0.208 176.910 176.600 0.170 0.000 1.145 334 K CA 1.234 57.599 56.287 0.129 0.000 0.831 334 K CB -1.616 30.950 32.500 0.110 0.000 1.226 334 K HN 0.602 nan 8.250 nan 0.000 0.478 335 A N -0.081 122.832 122.820 0.154 0.000 2.257 335 A HA 0.783 5.102 4.320 -0.002 0.000 0.289 335 A C 0.128 177.814 177.584 0.170 0.000 1.095 335 A CA -0.084 52.031 52.037 0.129 0.000 0.836 335 A CB 1.129 20.174 19.000 0.075 0.000 1.111 335 A HN 0.113 nan 8.150 nan 0.000 0.497 336 S N -1.389 114.396 115.700 0.142 0.000 2.564 336 S HA 0.716 5.185 4.470 -0.002 0.000 0.274 336 S C -0.673 174.053 174.600 0.209 0.000 1.124 336 S CA 0.026 58.352 58.200 0.210 0.000 0.869 336 S CB 1.889 65.290 63.200 0.336 0.000 1.105 336 S HN 1.487 nan 8.310 nan 0.000 0.472 337 A N 2.085 125.033 122.820 0.214 0.000 2.318 337 A HA 0.827 5.146 4.320 -0.002 0.000 0.324 337 A C -1.124 176.539 177.584 0.131 0.000 1.170 337 A CA -0.504 51.653 52.037 0.200 0.000 0.810 337 A CB 0.303 19.404 19.000 0.168 0.000 1.198 337 A HN 0.724 nan 8.150 nan 0.000 0.484 338 L N 2.732 124.003 121.223 0.080 0.000 2.341 338 L HA 0.570 4.909 4.340 -0.002 0.000 0.278 338 L C -0.937 175.765 176.870 -0.282 0.000 1.005 338 L CA -0.887 53.864 54.840 -0.148 0.000 0.818 338 L CB 2.107 43.976 42.059 -0.317 0.000 1.259 338 L HN 0.420 nan 8.230 nan 0.000 0.418 339 V N 3.480 123.223 119.914 -0.285 0.000 2.350 339 V HA 0.357 4.476 4.120 -0.002 0.000 0.285 339 V C -0.554 175.405 176.094 -0.226 0.000 1.014 339 V CA -0.441 61.747 62.300 -0.186 0.000 0.831 339 V CB 1.206 32.994 31.823 -0.057 0.000 1.000 339 V HN 0.367 nan 8.190 nan 0.000 0.433 340 F N 5.410 125.403 119.950 0.071 0.000 2.421 340 F HA 0.471 4.998 4.527 0.001 0.000 0.358 340 F C -0.151 175.744 175.800 0.159 0.000 1.115 340 F CA -0.480 57.538 58.000 0.031 0.000 1.160 340 F CB 0.551 39.500 39.000 -0.085 0.000 1.123 340 F HN 0.427 nan 8.300 nan 0.000 0.508 341 F N 2.909 122.937 119.950 0.130 0.000 2.449 341 F HA 0.462 4.987 4.527 -0.002 0.000 0.342 341 F C -0.100 175.745 175.800 0.075 0.000 1.127 341 F CA -0.747 57.330 58.000 0.129 0.000 0.975 341 F CB 1.071 40.179 39.000 0.181 0.000 1.146 341 F HN 0.363 nan 8.300 nan 0.000 0.444 342 S N 5.502 121.113 115.700 -0.149 0.000 2.422 342 S HA 0.222 4.691 4.470 -0.002 0.000 0.298 342 S C 0.285 174.548 174.600 -0.562 0.000 1.118 342 S CA -0.658 57.353 58.200 -0.314 0.000 1.083 342 S CB 0.407 63.545 63.200 -0.104 0.000 0.971 342 S HN 0.884 nan 8.310 nan 0.000 0.478 343 C N 5.497 124.466 119.300 -0.553 0.000 2.625 343 C HA 0.296 4.755 4.460 -0.002 0.000 0.285 343 C C 1.285 176.181 174.990 -0.157 0.000 1.279 343 C CA -0.452 58.345 59.018 -0.368 0.000 1.698 343 C CB -1.886 25.663 27.740 -0.317 0.000 1.821 343 C HN 0.747 nan 8.230 nan 0.000 0.600 344 R N 1.217 121.623 120.500 -0.157 0.000 2.641 344 R HA 0.246 4.585 4.340 -0.002 0.000 0.269 344 R C 0.918 177.207 176.300 -0.019 0.000 1.074 344 R CA 0.665 56.713 56.100 -0.087 0.000 1.133 344 R CB 0.305 30.543 30.300 -0.103 0.000 1.029 344 R HN 0.439 nan 8.270 nan 0.000 0.488 345 T N -2.924 111.635 114.554 0.008 0.000 3.380 345 T HA 0.065 4.414 4.350 -0.002 0.000 0.289 345 T C 0.161 174.878 174.700 0.029 0.000 1.012 345 T CA -0.508 61.611 62.100 0.032 0.000 0.944 345 T CB -0.041 68.862 68.868 0.058 0.000 1.172 345 T HN 0.643 nan 8.240 nan 0.000 0.502 346 D N 1.934 122.350 120.400 0.027 0.000 3.032 346 D HA 0.271 4.910 4.640 -0.002 0.000 0.280 346 D C 0.809 177.131 176.300 0.037 0.000 1.381 346 D CA 0.263 54.284 54.000 0.035 0.000 1.068 346 D CB 0.062 40.889 40.800 0.045 0.000 1.148 346 D HN 0.620 nan 8.370 nan 0.000 0.401 347 M N -2.517 117.114 119.600 0.052 0.000 2.880 347 M HA 0.579 5.058 4.480 -0.002 0.000 0.269 347 M C -3.042 173.303 176.300 0.076 0.000 1.248 347 M CA -1.831 53.500 55.300 0.052 0.000 0.821 347 M CB 2.027 34.656 32.600 0.049 0.000 1.650 347 M HN -0.383 nan 8.290 nan 0.000 0.479 348 P HA 0.060 nan 4.420 nan 0.000 0.266 348 P C -1.939 175.437 177.300 0.127 0.000 1.193 348 P CA 0.549 63.696 63.100 0.077 0.000 0.770 348 P CB 0.027 31.752 31.700 0.041 0.000 0.836 349 Y N 2.114 122.413 120.300 -0.003 0.000 2.376 349 Y HA 0.404 4.955 4.550 0.001 0.000 0.340 349 Y C 0.292 176.176 175.900 -0.026 0.000 0.965 349 Y CA -0.952 57.145 58.100 -0.004 0.000 1.078 349 Y CB 1.648 40.111 38.460 0.005 0.000 1.193 349 Y HN 0.177 nan 8.280 nan 0.000 0.452 350 R N 5.476 125.668 120.500 -0.512 0.000 2.419 350 R HA 0.094 4.433 4.340 -0.002 0.000 0.305 350 R C -1.521 174.372 176.300 -0.678 0.000 1.242 350 R CA -0.459 55.348 56.100 -0.489 0.000 1.105 350 R CB 0.028 30.057 30.300 -0.452 0.000 1.116 350 R HN 0.558 nan 8.270 nan 0.000 0.523 351 Y N 4.053 124.137 120.300 -0.360 0.000 2.436 351 Y HA 0.064 4.614 4.550 0.000 0.000 0.343 351 Y C -0.242 175.416 175.900 -0.403 0.000 1.008 351 Y CA -0.395 57.592 58.100 -0.188 0.000 1.241 351 Y CB 0.327 38.793 38.460 0.010 0.000 1.153 351 Y HN 0.431 nan 8.280 nan 0.000 0.521 352 H N 4.700 123.426 119.070 -0.574 0.000 2.488 352 H HA 0.465 5.020 4.556 -0.002 0.000 0.322 352 H C -0.362 174.407 175.328 -0.931 0.000 1.078 352 H CA -0.352 55.333 56.048 -0.604 0.000 1.260 352 H CB 1.871 31.415 29.762 -0.365 0.000 1.425 352 H HN 0.666 nan 8.280 nan 0.000 0.471 353 S N 1.689 116.831 115.700 -0.930 0.000 2.790 353 S HA 0.632 5.101 4.470 -0.002 0.000 0.292 353 S C -1.195 172.691 174.600 -1.190 0.000 1.197 353 S CA -0.419 57.192 58.200 -0.982 0.000 0.851 353 S CB 1.466 64.136 63.200 -0.882 0.000 1.217 353 S HN 0.771 nan 8.310 nan 0.000 0.526 354 S N 0.217 115.465 115.700 -0.754 0.000 2.550 354 S HA 0.499 4.968 4.470 -0.002 0.000 0.270 354 S C 0.486 175.132 174.600 0.076 0.000 1.145 354 S CA -0.835 57.150 58.200 -0.359 0.000 0.852 354 S CB 0.650 63.755 63.200 -0.158 0.000 1.119 354 S HN 0.597 nan 8.310 nan 0.000 0.465 355 L N 1.437 122.840 121.223 0.300 0.000 2.131 355 L HA 0.045 4.384 4.340 -0.002 0.000 0.210 355 L C 2.728 179.772 176.870 0.290 0.000 1.092 355 L CA 1.738 56.727 54.840 0.248 0.000 0.759 355 L CB -1.023 40.963 42.059 -0.123 0.000 0.903 355 L HN 1.010 nan 8.230 nan 0.000 0.435 356 G N -0.700 108.211 108.800 0.186 0.000 2.442 356 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 356 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 356 G C 1.495 176.474 174.900 0.131 0.000 1.141 356 G CA 0.362 45.557 45.100 0.158 0.000 0.763 356 G HN 0.423 nan 8.290 nan 0.000 0.554 357 Q N -0.568 119.285 119.800 0.089 0.000 2.369 357 Q HA 0.196 4.535 4.340 -0.002 0.000 0.206 357 Q C 1.586 177.651 176.000 0.109 0.000 0.963 357 Q CA 0.281 56.119 55.803 0.058 0.000 0.894 357 Q CB 0.034 28.742 28.738 -0.049 0.000 0.965 357 Q HN 0.435 nan 8.270 nan 0.000 0.475 358 L N 0.652 121.994 121.223 0.198 0.000 2.791 358 L HA 0.179 4.518 4.340 -0.002 0.000 0.239 358 L C -0.427 176.551 176.870 0.180 0.000 1.203 358 L CA -0.436 54.561 54.840 0.261 0.000 1.002 358 L CB -0.007 42.297 42.059 0.409 0.000 1.295 358 L HN 0.118 nan 8.230 nan 0.000 0.504 359 N N -0.076 118.707 118.700 0.139 0.000 2.740 359 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 359 N C -0.463 175.003 175.510 -0.073 0.000 1.062 359 N CA 0.918 53.987 53.050 0.032 0.000 0.704 359 N CB -1.497 36.979 38.487 -0.018 0.000 0.968 359 N HN 0.195 nan 8.380 nan 0.000 0.547 360 F N 0.134 120.114 119.950 0.049 0.000 2.370 360 F HA 0.294 4.821 4.527 0.000 0.000 0.324 360 F C 1.530 177.394 175.800 0.108 0.000 1.116 360 F CA -0.249 57.779 58.000 0.046 0.000 1.123 360 F CB 0.747 39.700 39.000 -0.078 0.000 1.238 360 F HN -0.178 nan 8.300 nan 0.000 0.536 361 T N 1.403 116.183 114.554 0.377 0.000 2.901 361 T HA 0.364 4.713 4.350 -0.002 0.000 0.301 361 T C 0.550 175.416 174.700 0.277 0.000 1.012 361 T CA -0.478 61.782 62.100 0.268 0.000 1.135 361 T CB 0.690 69.698 68.868 0.233 0.000 0.936 361 T HN 0.797 nan 8.240 nan 0.000 0.539 362 G N 0.871 109.776 108.800 0.176 0.000 2.636 362 G HA2 0.366 4.325 3.960 -0.002 0.000 0.246 362 G HA3 0.366 4.325 3.960 -0.002 0.000 0.246 362 G C 0.831 175.798 174.900 0.111 0.000 1.216 362 G CA -0.071 45.114 45.100 0.142 0.000 0.854 362 G HN 1.623 nan 8.290 nan 0.000 0.572 363 S N -2.487 113.265 115.700 0.088 0.000 2.723 363 S HA -0.271 4.198 4.470 -0.002 0.000 0.261 363 S C 0.504 175.112 174.600 0.014 0.000 1.294 363 S CA 1.161 59.390 58.200 0.047 0.000 1.467 363 S CB -2.196 61.023 63.200 0.032 0.000 1.849 363 S HN 1.276 nan 8.310 nan 0.000 0.672 364 V N 2.581 122.501 119.914 0.010 0.000 2.583 364 V HA 0.524 4.643 4.120 -0.002 0.000 0.287 364 V C 0.749 176.726 176.094 -0.195 0.000 1.051 364 V CA -0.171 62.033 62.300 -0.159 0.000 1.010 364 V CB 1.088 32.725 31.823 -0.310 0.000 0.988 364 V HN 0.479 nan 8.190 nan 0.000 0.478 365 I N 4.613 125.027 120.570 -0.260 0.000 2.392 365 I HA 0.460 4.629 4.170 -0.002 0.000 0.295 365 I C -0.737 175.169 176.117 -0.352 0.000 0.985 365 I CA -0.349 60.849 61.300 -0.169 0.000 1.221 365 I CB 1.037 38.982 38.000 -0.092 0.000 1.366 365 I HN 0.480 nan 8.210 nan 0.000 0.467 366 Y N 3.036 123.254 120.300 -0.135 0.000 2.598 366 Y HA 0.566 5.114 4.550 -0.003 0.000 0.340 366 Y C -0.128 175.560 175.900 -0.354 0.000 1.038 366 Y CA -0.774 57.178 58.100 -0.247 0.000 1.100 366 Y CB 1.828 40.115 38.460 -0.288 0.000 1.281 366 Y HN 0.477 nan 8.280 nan 0.000 0.488 367 E N 0.948 120.887 120.200 -0.436 0.000 2.293 367 E HA 0.818 5.167 4.350 -0.002 0.000 0.270 367 E C -1.840 174.166 176.600 -0.990 0.000 0.879 367 E CA -0.991 55.018 56.400 -0.651 0.000 0.756 367 E CB 1.707 31.055 29.700 -0.587 0.000 1.208 367 E HN 0.721 nan 8.360 nan 0.000 0.428 368 A N 3.796 126.161 122.820 -0.759 0.000 2.371 368 A HA 0.409 4.728 4.320 -0.002 0.000 0.311 368 A C -1.172 176.111 177.584 -0.502 0.000 1.068 368 A CA -0.636 50.960 52.037 -0.735 0.000 0.744 368 A CB 1.717 20.008 19.000 -1.182 0.000 1.239 368 A HN 0.608 nan 8.150 nan 0.000 0.435 369 Q N 1.828 121.529 119.800 -0.164 0.000 2.307 369 Q HA 0.212 4.551 4.340 -0.002 0.000 0.262 369 Q C -1.037 174.957 176.000 -0.010 0.000 0.961 369 Q CA -0.638 55.150 55.803 -0.026 0.000 0.882 369 Q CB 1.159 30.011 28.738 0.191 0.000 1.264 369 Q HN 0.783 nan 8.270 nan 0.000 0.446 370 D N 3.662 124.045 120.400 -0.029 0.000 2.382 370 D HA -0.026 4.613 4.640 -0.002 0.000 0.259 370 D C 0.824 177.206 176.300 0.135 0.000 1.224 370 D CA 0.144 54.241 54.000 0.161 0.000 0.894 370 D CB 1.375 42.291 40.800 0.193 0.000 1.127 370 D HN 0.472 nan 8.370 nan 0.000 0.487 371 V N 5.061 125.046 119.914 0.119 0.000 2.490 371 V HA -0.259 3.860 4.120 -0.002 0.000 0.250 371 V C 1.472 177.492 176.094 -0.124 0.000 1.061 371 V CA 1.379 63.644 62.300 -0.058 0.000 1.064 371 V CB -0.706 31.006 31.823 -0.185 0.000 0.670 371 V HN 0.610 nan 8.190 nan 0.000 0.461 372 Y N 0.457 120.823 120.300 0.111 0.000 2.389 372 Y HA -0.022 4.527 4.550 -0.002 0.000 0.292 372 Y C 2.749 178.688 175.900 0.065 0.000 1.117 372 Y CA 1.034 59.182 58.100 0.079 0.000 1.195 372 Y CB -0.381 38.127 38.460 0.080 0.000 1.076 372 Y HN 0.368 nan 8.280 nan 0.000 0.548 373 S N -1.784 114.053 115.700 0.228 0.000 2.486 373 S HA 0.279 4.748 4.470 -0.002 0.000 0.220 373 S C 1.975 176.632 174.600 0.095 0.000 1.011 373 S CA 0.605 58.892 58.200 0.145 0.000 0.921 373 S CB 0.020 63.300 63.200 0.134 0.000 0.785 373 S HN 0.560 nan 8.310 nan 0.000 0.517 374 G N 1.248 110.100 108.800 0.086 0.000 2.234 374 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 374 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 374 G C -0.341 174.581 174.900 0.036 0.000 0.987 374 G CA 0.185 45.317 45.100 0.053 0.000 0.625 374 G HN 0.565 nan 8.290 nan 0.000 0.532 375 D N 0.355 120.777 120.400 0.036 0.000 2.472 375 D HA 0.376 5.015 4.640 -0.002 0.000 0.237 375 D C 0.776 177.050 176.300 -0.044 0.000 1.141 375 D CA 0.463 54.467 54.000 0.006 0.000 0.875 375 D CB 0.752 41.562 40.800 0.018 0.000 1.192 375 D HN 0.354 nan 8.370 nan 0.000 0.450 376 I N 2.667 123.201 120.570 -0.061 0.000 2.362 376 I HA 0.215 4.384 4.170 -0.002 0.000 0.289 376 I C -0.225 175.791 176.117 -0.170 0.000 0.994 376 I CA -0.709 60.525 61.300 -0.110 0.000 1.158 376 I CB 1.072 39.047 38.000 -0.041 0.000 1.315 376 I HN 0.079 nan 8.210 nan 0.000 0.451 377 I N 5.854 126.235 120.570 -0.315 0.000 2.321 377 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 377 I C 0.293 176.217 176.117 -0.322 0.000 0.998 377 I CA 0.332 61.432 61.300 -0.332 0.000 1.227 377 I CB 1.479 39.169 38.000 -0.517 0.000 1.368 377 I HN 0.436 nan 8.210 nan 0.000 0.466 378 S N 3.691 119.274 115.700 -0.195 0.000 2.638 378 S HA 0.753 5.223 4.470 -0.002 0.000 0.302 378 S C 0.497 175.033 174.600 -0.107 0.000 1.096 378 S CA 0.013 58.117 58.200 -0.160 0.000 0.953 378 S CB 1.430 64.568 63.200 -0.102 0.000 1.107 378 S HN 1.155 nan 8.310 nan 0.000 0.503 379 G N 1.796 110.544 108.800 -0.087 0.000 2.256 379 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.272 379 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.272 379 G C -0.376 174.516 174.900 -0.013 0.000 1.076 379 G CA 0.208 45.283 45.100 -0.042 0.000 0.882 379 G HN 0.670 nan 8.290 nan 0.000 0.497 380 L N 0.691 121.908 121.223 -0.010 0.000 2.268 380 L HA 0.450 4.789 4.340 -0.002 0.000 0.289 380 L C 1.304 178.257 176.870 0.139 0.000 1.064 380 L CA -0.739 54.135 54.840 0.055 0.000 0.824 380 L CB 0.537 42.599 42.059 0.005 0.000 1.202 380 L HN 0.251 nan 8.230 nan 0.000 0.433 381 R N 1.314 121.890 120.500 0.126 0.000 2.553 381 R HA 0.186 4.526 4.340 -0.002 0.000 0.263 381 R C 0.268 176.669 176.300 0.169 0.000 1.066 381 R CA -1.041 55.151 56.100 0.152 0.000 1.135 381 R CB 0.869 31.226 30.300 0.094 0.000 1.148 381 R HN 0.421 nan 8.270 nan 0.000 0.558 382 D N 1.541 122.049 120.400 0.181 0.000 2.158 382 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 382 D C 1.205 177.572 176.300 0.112 0.000 0.995 382 D CA 1.686 55.782 54.000 0.160 0.000 0.846 382 D CB 0.137 41.038 40.800 0.169 0.000 0.941 382 D HN 0.496 nan 8.370 nan 0.000 0.456 383 E N -0.424 119.828 120.200 0.087 0.000 2.371 383 E HA 0.029 4.378 4.350 -0.002 0.000 0.194 383 E C 0.340 176.964 176.600 0.040 0.000 1.012 383 E CA 0.229 56.660 56.400 0.050 0.000 0.860 383 E CB -0.131 29.593 29.700 0.040 0.000 0.811 383 E HN 0.042 nan 8.360 nan 0.000 0.502 384 T N 2.694 117.294 114.554 0.076 0.000 2.784 384 T HA 0.073 4.422 4.350 -0.002 0.000 0.291 384 T C 0.111 174.857 174.700 0.078 0.000 0.942 384 T CA -0.404 61.749 62.100 0.087 0.000 1.161 384 T CB 0.042 68.986 68.868 0.126 0.000 0.885 384 T HN 0.037 nan 8.240 nan 0.000 0.534 385 N N 3.424 122.130 118.700 0.010 0.000 2.497 385 N HA 0.374 5.113 4.740 -0.002 0.000 0.268 385 N C -0.404 175.130 175.510 0.039 0.000 1.171 385 N CA -0.203 52.797 53.050 -0.084 0.000 0.948 385 N CB 0.394 38.825 38.487 -0.094 0.000 1.069 385 N HN 0.610 nan 8.380 nan 0.000 0.460 386 F N -1.582 118.380 119.950 0.021 0.000 2.603 386 F HA 0.664 5.188 4.527 -0.005 0.000 0.317 386 F C -0.268 175.520 175.800 -0.020 0.000 1.066 386 F CA -1.012 57.018 58.000 0.050 0.000 0.941 386 F CB 1.082 40.189 39.000 0.178 0.000 1.291 386 F HN 0.020 nan 8.300 nan 0.000 0.472 387 T N 2.490 117.212 114.554 0.280 0.000 2.812 387 T HA 0.601 4.950 4.350 -0.002 0.000 0.282 387 T C -0.863 173.893 174.700 0.094 0.000 0.990 387 T CA -0.646 61.498 62.100 0.072 0.000 0.960 387 T CB 1.344 70.233 68.868 0.034 0.000 0.948 387 T HN 0.833 nan 8.240 nan 0.000 0.438 388 V N 1.840 121.729 119.914 -0.041 0.000 2.513 388 V HA 0.698 4.817 4.120 -0.002 0.000 0.299 388 V C -0.399 175.668 176.094 -0.045 0.000 1.035 388 V CA -1.062 61.185 62.300 -0.088 0.000 0.889 388 V CB 1.220 32.785 31.823 -0.430 0.000 0.988 388 V HN 0.845 nan 8.190 nan 0.000 0.440 389 I N 5.669 126.243 120.570 0.006 0.000 2.297 389 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 389 I C -0.443 175.713 176.117 0.065 0.000 1.033 389 I CA -0.125 61.189 61.300 0.023 0.000 1.253 389 I CB 0.958 38.970 38.000 0.019 0.000 1.396 389 I HN 0.546 nan 8.210 nan 0.000 0.476 390 I N 6.139 126.767 120.570 0.096 0.000 2.378 390 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 390 I C -0.142 176.034 176.117 0.098 0.000 0.992 390 I CA -0.782 60.586 61.300 0.112 0.000 1.154 390 I CB 1.022 39.099 38.000 0.129 0.000 1.315 390 I HN 0.472 nan 8.210 nan 0.000 0.448 391 N N 6.719 125.461 118.700 0.071 0.000 2.513 391 N HA 0.318 5.057 4.740 -0.002 0.000 0.274 391 N C -2.506 173.021 175.510 0.029 0.000 1.189 391 N CA -1.698 51.377 53.050 0.041 0.000 0.975 391 N CB 0.261 38.754 38.487 0.010 0.000 1.157 391 N HN 0.243 nan 8.380 nan 0.000 0.465 392 P HA -0.011 nan 4.420 nan 0.000 0.265 392 P C 0.164 177.446 177.300 -0.031 0.000 1.193 392 P CA 0.360 63.456 63.100 -0.007 0.000 0.765 392 P CB 0.318 32.015 31.700 -0.004 0.000 0.823 393 S N 0.042 115.744 115.700 0.004 0.000 3.473 393 S HA -0.148 4.321 4.470 -0.002 0.000 0.339 393 S C 0.505 175.125 174.600 0.033 0.000 1.148 393 S CA 0.735 58.962 58.200 0.046 0.000 0.969 393 S CB -2.414 60.620 63.200 -0.276 0.000 0.936 393 S HN 0.875 nan 8.310 nan 0.000 0.530 394 G N -0.737 108.149 108.800 0.144 0.000 3.015 394 G HA2 0.850 4.809 3.960 -0.002 0.000 0.281 394 G HA3 0.850 4.809 3.960 -0.002 0.000 0.281 394 G C -0.446 174.651 174.900 0.328 0.000 1.386 394 G CA -0.284 44.910 45.100 0.157 0.000 0.959 394 G HN 1.660 nan 8.290 nan 0.000 0.522 395 V N -3.235 116.827 119.914 0.247 0.000 3.130 395 V HA 0.880 4.999 4.120 -0.002 0.000 0.310 395 V C -0.958 175.300 176.094 0.274 0.000 1.158 395 V CA -1.018 61.462 62.300 0.301 0.000 1.029 395 V CB 1.569 33.553 31.823 0.267 0.000 1.057 395 V HN 0.675 nan 8.190 nan 0.000 0.436 396 V N 3.325 123.431 119.914 0.321 0.000 2.540 396 V HA 0.612 4.731 4.120 -0.002 0.000 0.302 396 V C -0.233 176.086 176.094 0.375 0.000 1.035 396 V CA -0.355 62.155 62.300 0.350 0.000 0.873 396 V CB 1.658 33.642 31.823 0.269 0.000 0.992 396 V HN 1.026 nan 8.190 nan 0.000 0.428 397 M N 4.634 124.450 119.600 0.361 0.000 2.253 397 M HA 0.543 5.022 4.480 -0.002 0.000 0.314 397 M C -2.164 174.417 176.300 0.468 0.000 1.019 397 M CA -0.356 55.104 55.300 0.267 0.000 0.932 397 M CB 1.717 34.384 32.600 0.111 0.000 1.606 397 M HN 0.640 nan 8.290 nan 0.000 0.430 398 W N 3.942 125.314 121.300 0.120 0.000 2.573 398 W HA 0.348 5.006 4.660 -0.004 0.000 0.326 398 W C -1.218 175.380 176.519 0.131 0.000 1.049 398 W CA -0.884 56.527 57.345 0.110 0.000 1.220 398 W CB 0.831 30.346 29.460 0.091 0.000 1.373 398 W HN 0.471 nan 8.180 nan 0.000 0.507 399 Y N 5.099 125.517 120.300 0.197 0.000 2.385 399 Y HA 0.561 5.110 4.550 -0.001 0.000 0.341 399 Y C -1.302 174.700 175.900 0.170 0.000 0.965 399 Y CA -1.097 57.107 58.100 0.174 0.000 1.180 399 Y CB 0.365 38.914 38.460 0.149 0.000 1.139 399 Y HN 0.277 nan 8.280 nan 0.000 0.502 400 L N 8.764 129.853 121.223 -0.224 0.000 2.329 400 L HA 0.648 4.987 4.340 -0.002 0.000 0.279 400 L C -1.737 174.989 176.870 -0.239 0.000 1.014 400 L CA -0.740 53.916 54.840 -0.307 0.000 0.814 400 L CB 1.108 43.056 42.059 -0.185 0.000 1.257 400 L HN 0.607 nan 8.230 nan 0.000 0.424 401 Y N 2.053 122.247 120.300 -0.176 0.000 2.552 401 Y HA 0.770 5.319 4.550 -0.000 0.000 0.337 401 Y C -2.913 172.982 175.900 -0.009 0.000 1.094 401 Y CA -2.968 55.074 58.100 -0.096 0.000 1.028 401 Y CB 0.530 38.851 38.460 -0.231 0.000 1.321 401 Y HN 0.393 nan 8.280 nan 0.000 0.456 402 P HA 0.330 nan 4.420 nan 0.000 0.271 402 P C -0.663 176.607 177.300 -0.050 0.000 1.218 402 P CA -0.038 62.923 63.100 -0.232 0.000 0.780 402 P CB 0.878 32.444 31.700 -0.223 0.000 0.901 403 I N -1.624 118.876 120.570 -0.116 0.000 2.689 403 I HA 0.671 4.840 4.170 -0.002 0.000 0.299 403 I C -0.191 175.894 176.117 -0.054 0.000 1.059 403 I CA -1.350 59.934 61.300 -0.027 0.000 1.055 403 I CB 2.299 40.292 38.000 -0.011 0.000 1.243 403 I HN -0.049 nan 8.210 nan 0.000 0.425 404 K N 0.000 120.386 120.400 -0.023 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 404 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 404 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543