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 3ewf_1_B DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGDDDHPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHA AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.875 176.870 0.007 0.000 1.165 14 L CA 0.000 54.846 54.840 0.011 0.000 0.813 14 L CB 0.000 42.064 42.059 0.008 0.000 0.961 15 V N 2.941 122.861 119.914 0.010 0.000 2.530 15 V HA 0.250 4.369 4.120 -0.001 0.000 0.282 15 V C -2.052 174.052 176.094 0.016 0.000 1.048 15 V CA -0.996 61.310 62.300 0.010 0.000 0.997 15 V CB 0.773 32.603 31.823 0.011 0.000 0.987 15 V HN -0.043 nan 8.190 nan 0.000 0.477 16 P HA 0.127 nan 4.420 nan 0.000 0.268 16 P C -0.576 176.753 177.300 0.049 0.000 1.204 16 P CA -0.013 63.099 63.100 0.020 0.000 0.768 16 P CB 0.522 32.231 31.700 0.014 0.000 0.842 17 V N 4.595 124.536 119.914 0.044 0.000 2.465 17 V HA 0.168 4.287 4.120 -0.001 0.000 0.279 17 V C -0.442 175.723 176.094 0.118 0.000 1.045 17 V CA -0.193 62.150 62.300 0.071 0.000 0.938 17 V CB 0.420 32.261 31.823 0.031 0.000 0.986 17 V HN 0.442 nan 8.190 nan 0.000 0.467 18 Y N 5.649 125.964 120.300 0.024 0.000 2.345 18 Y HA 0.503 5.053 4.550 -0.001 0.000 0.331 18 Y C -0.042 175.913 175.900 0.091 0.000 0.959 18 Y CA -1.100 57.030 58.100 0.050 0.000 1.204 18 Y CB 0.992 39.524 38.460 0.120 0.000 1.135 18 Y HN 0.435 nan 8.280 nan 0.000 0.477 19 I N 8.103 128.527 120.570 -0.243 0.000 2.421 19 I HA 0.039 4.209 4.170 -0.001 0.000 0.291 19 I C -0.655 175.322 176.117 -0.233 0.000 1.089 19 I CA 0.194 61.367 61.300 -0.211 0.000 1.354 19 I CB -0.895 36.972 38.000 -0.222 0.000 1.413 19 I HN 0.642 nan 8.210 nan 0.000 0.513 20 Y N 5.619 125.797 120.300 -0.204 0.000 2.571 20 Y HA 0.599 5.149 4.550 -0.001 0.000 0.341 20 Y C -0.831 175.072 175.900 0.006 0.000 1.076 20 Y CA -0.959 57.084 58.100 -0.096 0.000 1.029 20 Y CB 1.963 40.396 38.460 -0.046 0.000 1.308 20 Y HN 0.490 nan 8.280 nan 0.000 0.461 21 S N 5.500 120.464 115.700 -1.226 0.000 2.583 21 S HA 0.360 4.830 4.470 -0.001 0.000 0.294 21 S C -2.816 171.263 174.600 -0.868 0.000 1.121 21 S CA -0.930 56.733 58.200 -0.895 0.000 0.910 21 S CB 1.662 64.683 63.200 -0.299 0.000 1.102 21 S HN 0.421 nan 8.310 nan 0.000 0.451 22 P HA -0.096 nan 4.420 nan 0.000 0.216 22 P C 0.834 178.082 177.300 -0.087 0.000 1.150 22 P CA 1.413 64.401 63.100 -0.187 0.000 0.843 22 P CB 0.160 31.852 31.700 -0.012 0.000 0.787 23 E N -1.977 118.179 120.200 -0.073 0.000 2.106 23 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 23 E C 1.958 178.578 176.600 0.035 0.000 0.984 23 E CA 0.929 57.327 56.400 -0.003 0.000 0.806 23 E CB -1.152 28.554 29.700 0.010 0.000 0.750 23 E HN 0.414 nan 8.360 nan 0.000 0.458 24 Y N 0.519 120.739 120.300 -0.132 0.000 2.133 24 Y HA -0.251 4.299 4.550 -0.001 0.000 0.287 24 Y C 2.108 177.975 175.900 -0.056 0.000 1.134 24 Y CA 1.111 59.154 58.100 -0.095 0.000 1.133 24 Y CB -0.107 38.267 38.460 -0.143 0.000 0.987 24 Y HN -0.139 nan 8.280 nan 0.000 0.502 25 V N -0.279 119.526 119.914 -0.181 0.000 2.332 25 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 25 V C 2.625 178.647 176.094 -0.119 0.000 1.055 25 V CA 2.131 64.337 62.300 -0.158 0.000 1.038 25 V CB -1.008 30.864 31.823 0.082 0.000 0.651 25 V HN 0.557 nan 8.190 nan 0.000 0.450 26 S N -1.058 114.604 115.700 -0.063 0.000 2.383 26 S HA -0.226 4.243 4.470 -0.001 0.000 0.229 26 S C 1.986 176.499 174.600 -0.145 0.000 1.030 26 S CA 1.950 60.118 58.200 -0.052 0.000 1.002 26 S CB -0.254 62.943 63.200 -0.005 0.000 0.829 26 S HN 0.524 nan 8.310 nan 0.000 0.467 27 M N 0.109 119.607 119.600 -0.171 0.000 2.156 27 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 27 M C 2.425 178.400 176.300 -0.542 0.000 1.067 27 M CA 1.151 56.255 55.300 -0.326 0.000 1.131 27 M CB -0.573 32.026 32.600 -0.002 0.000 1.368 27 M HN 0.458 nan 8.290 nan 0.000 0.416 28 C N 0.560 119.631 119.300 -0.382 0.000 2.422 28 C HA -0.131 4.328 4.460 -0.001 0.000 0.279 28 C C 1.996 176.835 174.990 -0.251 0.000 1.305 28 C CA 0.684 59.512 59.018 -0.317 0.000 1.757 28 C CB -1.124 26.425 27.740 -0.317 0.000 1.962 28 C HN 0.515 nan 8.230 nan 0.000 0.499 29 D N 0.309 120.580 120.400 -0.214 0.000 2.309 29 D HA -0.089 4.550 4.640 -0.001 0.000 0.212 29 D C 2.183 178.366 176.300 -0.194 0.000 0.968 29 D CA 1.023 54.936 54.000 -0.146 0.000 0.882 29 D CB -0.291 40.462 40.800 -0.080 0.000 0.918 29 D HN 0.443 nan 8.370 nan 0.000 0.503 30 S N -0.621 114.873 115.700 -0.344 0.000 2.558 30 S HA 0.027 4.496 4.470 -0.001 0.000 0.217 30 S C 0.515 174.929 174.600 -0.311 0.000 0.975 30 S CA -0.389 57.585 58.200 -0.377 0.000 0.912 30 S CB -0.034 62.766 63.200 -0.666 0.000 0.776 30 S HN -0.022 nan 8.310 nan 0.000 0.526 31 L N 2.199 123.248 121.223 -0.290 0.000 2.513 31 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 31 L C 1.493 178.277 176.870 -0.143 0.000 1.187 31 L CA 0.368 55.088 54.840 -0.199 0.000 0.895 31 L CB -0.084 41.850 42.059 -0.208 0.000 1.147 31 L HN 0.211 nan 8.230 nan 0.000 0.483 32 A N 4.216 126.970 122.820 -0.111 0.000 1.881 32 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 32 A C 2.025 179.504 177.584 -0.174 0.000 1.215 32 A CA 1.876 53.843 52.037 -0.116 0.000 0.648 32 A CB -0.390 18.558 19.000 -0.087 0.000 0.832 32 A HN 0.692 nan 8.150 nan 0.000 0.455 33 K N -0.683 119.558 120.400 -0.266 0.000 2.439 33 K HA 0.120 4.439 4.320 -0.001 0.000 0.197 33 K C 0.669 177.190 176.600 -0.131 0.000 1.041 33 K CA 0.936 57.011 56.287 -0.353 0.000 0.970 33 K CB -0.224 31.771 32.500 -0.843 0.000 0.773 33 K HN 0.798 nan 8.250 nan 0.000 0.479 34 I N -3.164 117.357 120.570 -0.082 0.000 2.908 34 I HA 0.348 4.518 4.170 -0.001 0.000 0.319 34 I C -2.782 173.300 176.117 -0.059 0.000 1.471 34 I CA -2.334 58.950 61.300 -0.027 0.000 0.809 34 I CB 1.329 39.358 38.000 0.048 0.000 2.186 34 I HN -0.323 nan 8.210 nan 0.000 0.607 35 P HA 0.088 nan 4.420 nan 0.000 0.262 35 P C 0.072 177.323 177.300 -0.082 0.000 1.182 35 P CA 0.455 63.508 63.100 -0.078 0.000 0.761 35 P CB 0.480 32.141 31.700 -0.065 0.000 0.795 36 K N 0.686 121.039 120.400 -0.078 0.000 3.572 36 K HA -0.308 4.012 4.320 -0.001 0.000 0.306 36 K C 1.526 178.031 176.600 -0.159 0.000 1.286 36 K CA 1.172 57.403 56.287 -0.094 0.000 1.010 36 K CB -1.208 31.231 32.500 -0.102 0.000 1.268 36 K HN 0.366 nan 8.250 nan 0.000 0.438 37 R N 1.146 121.576 120.500 -0.117 0.000 2.091 37 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 37 R C 2.333 178.616 176.300 -0.028 0.000 1.136 37 R CA 1.790 57.824 56.100 -0.109 0.000 0.959 37 R CB -0.221 30.041 30.300 -0.064 0.000 0.856 37 R HN 0.405 nan 8.270 nan 0.000 0.437 38 A N -0.066 122.773 122.820 0.031 0.000 1.883 38 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 38 A C 2.229 179.902 177.584 0.148 0.000 1.186 38 A CA 2.018 54.118 52.037 0.105 0.000 0.624 38 A CB -0.642 18.372 19.000 0.022 0.000 0.822 38 A HN 0.395 nan 8.150 nan 0.000 0.444 39 S N -0.627 115.134 115.700 0.102 0.000 2.368 39 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 39 S C 2.047 176.756 174.600 0.181 0.000 1.030 39 S CA 1.794 60.131 58.200 0.228 0.000 0.999 39 S CB -0.401 62.976 63.200 0.296 0.000 0.844 39 S HN 0.578 nan 8.310 nan 0.000 0.459 40 M N 0.443 119.906 119.600 -0.228 0.000 2.117 40 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 40 M C 2.133 178.478 176.300 0.074 0.000 1.065 40 M CA 1.192 56.321 55.300 -0.285 0.000 1.114 40 M CB -0.646 31.668 32.600 -0.476 0.000 1.361 40 M HN 0.160 nan 8.290 nan 0.000 0.408 41 V N -0.387 119.580 119.914 0.088 0.000 2.261 41 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 41 V C 2.344 178.579 176.094 0.236 0.000 1.047 41 V CA 2.493 64.886 62.300 0.155 0.000 1.015 41 V CB -0.974 30.998 31.823 0.249 0.000 0.642 41 V HN 0.489 nan 8.190 nan 0.000 0.446 42 H N -0.071 119.141 119.070 0.235 0.000 2.353 42 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 42 H C 2.560 177.955 175.328 0.112 0.000 1.090 42 H CA 2.042 58.230 56.048 0.233 0.000 1.327 42 H CB -0.369 29.541 29.762 0.247 0.000 1.383 42 H HN 0.332 nan 8.280 nan 0.000 0.508 43 S N -0.809 114.935 115.700 0.073 0.000 2.359 43 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 43 S C 2.118 176.632 174.600 -0.143 0.000 1.035 43 S CA 1.338 59.570 58.200 0.053 0.000 1.018 43 S CB -0.545 62.984 63.200 0.549 0.000 0.876 43 S HN 0.410 nan 8.310 nan 0.000 0.448 44 L N 1.330 122.485 121.223 -0.113 0.000 2.093 44 L HA 0.150 4.489 4.340 -0.001 0.000 0.208 44 L C 1.984 178.811 176.870 -0.072 0.000 1.085 44 L CA 1.470 56.154 54.840 -0.261 0.000 0.755 44 L CB -0.544 41.456 42.059 -0.099 0.000 0.904 44 L HN 0.387 nan 8.230 nan 0.000 0.435 45 I N -0.550 119.987 120.570 -0.055 0.000 2.179 45 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 45 I C 2.499 178.543 176.117 -0.121 0.000 1.088 45 I CA 1.689 62.970 61.300 -0.032 0.000 1.357 45 I CB -0.238 37.763 38.000 0.002 0.000 1.051 45 I HN 0.423 nan 8.210 nan 0.000 0.409 46 E N 1.315 121.286 120.200 -0.381 0.000 2.106 46 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 46 E C 2.205 178.669 176.600 -0.227 0.000 0.984 46 E CA 1.165 57.238 56.400 -0.545 0.000 0.806 46 E CB -0.027 29.139 29.700 -0.890 0.000 0.750 46 E HN 0.463 nan 8.360 nan 0.000 0.458 47 A N -0.118 122.562 122.820 -0.234 0.000 2.070 47 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 47 A C 1.359 178.797 177.584 -0.244 0.000 1.159 47 A CA 1.009 52.900 52.037 -0.244 0.000 0.656 47 A CB -0.547 18.191 19.000 -0.437 0.000 0.800 47 A HN 0.449 nan 8.150 nan 0.000 0.453 48 Y N -1.510 118.720 120.300 -0.117 0.000 2.457 48 Y HA 0.381 4.930 4.550 -0.001 0.000 0.263 48 Y C 1.540 177.428 175.900 -0.019 0.000 1.164 48 Y CA 0.067 58.128 58.100 -0.064 0.000 1.274 48 Y CB 0.005 38.424 38.460 -0.068 0.000 1.097 48 Y HN 0.468 nan 8.280 nan 0.000 0.523 49 A N -0.186 122.718 122.820 0.141 0.000 2.826 49 A HA -0.258 4.062 4.320 -0.001 0.000 0.274 49 A C 1.169 178.815 177.584 0.104 0.000 1.443 49 A CA 1.205 53.341 52.037 0.166 0.000 0.833 49 A CB -2.109 16.926 19.000 0.057 0.000 1.023 49 A HN 0.551 nan 8.150 nan 0.000 0.600 50 L N -0.505 120.803 121.223 0.142 0.000 2.313 50 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 50 L C 2.646 179.494 176.870 -0.037 0.000 1.119 50 L CA 1.088 55.945 54.840 0.028 0.000 0.809 50 L CB -0.655 41.408 42.059 0.007 0.000 0.933 50 L HN 0.887 nan 8.230 nan 0.000 0.449 51 H N -0.042 118.904 119.070 -0.206 0.000 2.491 51 H HA -0.070 4.486 4.556 -0.001 0.000 0.290 51 H C 1.440 176.707 175.328 -0.101 0.000 1.050 51 H CA 0.676 56.573 56.048 -0.252 0.000 1.309 51 H CB -0.357 29.256 29.762 -0.248 0.000 1.392 51 H HN 0.242 nan 8.280 nan 0.000 0.554 52 K N 0.750 120.771 120.400 -0.632 0.000 2.365 52 K HA -0.038 4.281 4.320 -0.001 0.000 0.199 52 K C 1.283 177.771 176.600 -0.187 0.000 1.045 52 K CA 0.567 56.590 56.287 -0.441 0.000 0.962 52 K CB 0.159 32.414 32.500 -0.408 0.000 0.759 52 K HN 0.549 nan 8.250 nan 0.000 0.469 53 Q N -0.268 119.451 119.800 -0.135 0.000 2.220 53 Q HA 0.263 4.603 4.340 -0.001 0.000 0.205 53 Q C 0.136 176.112 176.000 -0.041 0.000 0.865 53 Q CA -0.047 55.714 55.803 -0.070 0.000 0.960 53 Q CB 0.481 29.186 28.738 -0.054 0.000 1.097 53 Q HN 0.168 nan 8.270 nan 0.000 0.493 54 M N -0.258 119.321 119.600 -0.035 0.000 2.658 54 M HA 0.415 4.894 4.480 -0.001 0.000 0.295 54 M C -0.674 175.658 176.300 0.054 0.000 1.248 54 M CA -0.839 54.471 55.300 0.017 0.000 0.843 54 M CB 2.587 35.206 32.600 0.031 0.000 1.749 54 M HN -0.146 nan 8.290 nan 0.000 0.464 55 R N 1.818 122.367 120.500 0.082 0.000 2.205 55 R HA 0.496 4.835 4.340 -0.001 0.000 0.342 55 R C -1.228 175.165 176.300 0.154 0.000 1.058 55 R CA -0.255 55.901 56.100 0.093 0.000 0.904 55 R CB 0.166 30.505 30.300 0.065 0.000 1.089 55 R HN 0.647 nan 8.270 nan 0.000 0.471 56 I N 5.325 126.009 120.570 0.191 0.000 2.452 56 I HA 0.081 4.251 4.170 -0.001 0.000 0.287 56 I C -0.337 175.885 176.117 0.175 0.000 1.079 56 I CA -0.309 61.154 61.300 0.273 0.000 1.387 56 I CB 1.267 39.478 38.000 0.351 0.000 1.404 56 I HN 0.294 nan 8.210 nan 0.000 0.522 57 V N 7.083 127.078 119.914 0.136 0.000 2.444 57 V HA 0.234 4.354 4.120 -0.001 0.000 0.294 57 V C 0.179 176.273 176.094 0.001 0.000 1.022 57 V CA -0.989 61.343 62.300 0.054 0.000 0.850 57 V CB 1.647 33.482 31.823 0.020 0.000 0.992 57 V HN 0.635 nan 8.190 nan 0.000 0.426 58 K N 7.106 127.495 120.400 -0.017 0.000 2.368 58 K HA 0.289 4.608 4.320 -0.001 0.000 0.282 58 K C -2.205 174.318 176.600 -0.128 0.000 1.035 58 K CA -1.131 55.108 56.287 -0.081 0.000 0.973 58 K CB 0.906 33.371 32.500 -0.059 0.000 0.957 58 K HN 0.448 nan 8.250 nan 0.000 0.474 59 P HA 0.151 nan 4.420 nan 0.000 0.277 59 P C -1.318 175.869 177.300 -0.188 0.000 1.240 59 P CA -0.318 62.620 63.100 -0.269 0.000 0.798 59 P CB 1.123 32.492 31.700 -0.551 0.000 0.979 60 K N 0.651 120.970 120.400 -0.136 0.000 2.123 60 K HA 0.393 4.712 4.320 -0.001 0.000 0.259 60 K C -0.015 176.536 176.600 -0.082 0.000 0.960 60 K CA -1.097 55.139 56.287 -0.085 0.000 0.872 60 K CB 1.579 34.048 32.500 -0.052 0.000 1.079 60 K HN 0.317 nan 8.250 nan 0.000 0.440 61 V N -0.317 119.565 119.914 -0.054 0.000 2.686 61 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 61 V C 0.256 176.329 176.094 -0.034 0.000 1.055 61 V CA -0.839 61.434 62.300 -0.045 0.000 1.050 61 V CB 0.841 32.643 31.823 -0.035 0.000 0.984 61 V HN 0.819 nan 8.190 nan 0.000 0.482 62 A N 4.603 127.402 122.820 -0.035 0.000 2.462 62 A HA 0.564 4.883 4.320 -0.001 0.000 0.243 62 A C 0.840 178.420 177.584 -0.007 0.000 1.076 62 A CA 0.346 52.376 52.037 -0.011 0.000 0.773 62 A CB -0.169 18.833 19.000 0.004 0.000 1.010 62 A HN 1.766 nan 8.150 nan 0.000 0.493 63 S N 2.229 117.941 115.700 0.020 0.000 2.632 63 S HA 0.324 4.793 4.470 -0.001 0.000 0.267 63 S C 0.995 175.633 174.600 0.062 0.000 1.276 63 S CA 0.074 58.297 58.200 0.037 0.000 0.998 63 S CB 0.609 63.831 63.200 0.036 0.000 0.953 63 S HN 0.737 nan 8.310 nan 0.000 0.547 64 M N 0.853 120.504 119.600 0.085 0.000 2.202 64 M HA -0.030 4.450 4.480 -0.001 0.000 0.262 64 M C 1.724 178.082 176.300 0.097 0.000 1.063 64 M CA 1.714 57.084 55.300 0.117 0.000 1.097 64 M CB -1.077 31.587 32.600 0.108 0.000 1.382 64 M HN 0.917 nan 8.290 nan 0.000 0.413 65 E N -0.375 119.869 120.200 0.073 0.000 2.072 65 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 65 E C 1.917 178.565 176.600 0.080 0.000 0.985 65 E CA 1.580 58.021 56.400 0.068 0.000 0.801 65 E CB -0.080 29.651 29.700 0.051 0.000 0.750 65 E HN 0.611 nan 8.360 nan 0.000 0.452 66 E N 0.019 120.266 120.200 0.078 0.000 2.047 66 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 66 E C 2.076 178.752 176.600 0.127 0.000 0.987 66 E CA 1.149 57.602 56.400 0.088 0.000 0.799 66 E CB -0.109 29.633 29.700 0.070 0.000 0.752 66 E HN 0.294 nan 8.360 nan 0.000 0.449 67 M N 0.434 120.120 119.600 0.142 0.000 2.159 67 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 67 M C 2.340 178.790 176.300 0.250 0.000 1.063 67 M CA 1.186 56.620 55.300 0.224 0.000 1.110 67 M CB -0.160 32.557 32.600 0.195 0.000 1.374 67 M HN 0.073 nan 8.290 nan 0.000 0.411 68 A N 0.353 123.277 122.820 0.174 0.000 2.209 68 A HA -0.072 4.247 4.320 -0.001 0.000 0.212 68 A C 2.078 179.729 177.584 0.111 0.000 1.158 68 A CA 1.545 53.665 52.037 0.139 0.000 0.742 68 A CB -1.091 17.969 19.000 0.100 0.000 0.790 68 A HN 0.611 nan 8.150 nan 0.000 0.472 69 T N -4.558 110.074 114.554 0.130 0.000 3.007 69 T HA -0.018 4.331 4.350 -0.001 0.000 0.270 69 T C 1.191 175.984 174.700 0.156 0.000 1.107 69 T CA 1.415 63.587 62.100 0.120 0.000 1.118 69 T CB -0.241 68.700 68.868 0.120 0.000 0.889 69 T HN 0.454 nan 8.240 nan 0.000 0.506 70 F N 0.614 120.539 119.950 -0.041 0.000 2.455 70 F HA 0.362 4.888 4.527 -0.001 0.000 0.278 70 F C 0.565 176.256 175.800 -0.182 0.000 0.887 70 F CA -0.823 57.074 58.000 -0.170 0.000 1.104 70 F CB 0.363 39.181 39.000 -0.304 0.000 0.949 70 F HN 0.054 nan 8.300 nan 0.000 0.750 71 H N 1.786 120.779 119.070 -0.127 0.000 2.582 71 H HA 0.282 4.838 4.556 -0.001 0.000 0.345 71 H C 0.379 175.678 175.328 -0.049 0.000 1.104 71 H CA 0.582 56.536 56.048 -0.157 0.000 1.390 71 H CB 1.064 30.911 29.762 0.143 0.000 1.461 71 H HN 0.163 nan 8.280 nan 0.000 0.551 72 T N -0.460 114.149 114.554 0.092 0.000 2.899 72 T HA 0.008 4.357 4.350 -0.001 0.000 0.295 72 T C 1.089 175.858 174.700 0.114 0.000 1.033 72 T CA -0.758 61.389 62.100 0.078 0.000 1.084 72 T CB 0.933 69.844 68.868 0.072 0.000 0.979 72 T HN 0.430 nan 8.240 nan 0.000 0.532 73 D N 1.496 121.937 120.400 0.067 0.000 2.144 73 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 73 D C 2.348 178.652 176.300 0.007 0.000 0.984 73 D CA 1.552 55.574 54.000 0.037 0.000 0.834 73 D CB -0.428 40.386 40.800 0.023 0.000 0.955 73 D HN 0.783 nan 8.370 nan 0.000 0.465 74 A N 0.760 123.604 122.820 0.040 0.000 1.873 74 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 74 A C 2.200 179.696 177.584 -0.148 0.000 1.193 74 A CA 1.547 53.601 52.037 0.029 0.000 0.629 74 A CB -1.158 17.942 19.000 0.168 0.000 0.826 74 A HN 0.337 nan 8.150 nan 0.000 0.447 75 Y N 0.468 120.631 120.300 -0.228 0.000 2.145 75 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 75 Y C 1.995 177.740 175.900 -0.259 0.000 1.145 75 Y CA 1.729 59.568 58.100 -0.435 0.000 1.148 75 Y CB -0.460 37.936 38.460 -0.106 0.000 0.981 75 Y HN 0.211 nan 8.280 nan 0.000 0.507 76 L N -0.132 120.947 121.223 -0.241 0.000 2.042 76 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 76 L C 2.608 179.277 176.870 -0.335 0.000 1.076 76 L CA 1.381 56.086 54.840 -0.226 0.000 0.749 76 L CB -0.678 41.400 42.059 0.031 0.000 0.893 76 L HN 0.248 nan 8.230 nan 0.000 0.432 77 Q N -0.820 118.813 119.800 -0.278 0.000 2.050 77 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 77 Q C 2.120 177.895 176.000 -0.376 0.000 0.980 77 Q CA 1.865 57.488 55.803 -0.300 0.000 0.840 77 Q CB -0.643 27.990 28.738 -0.175 0.000 0.898 77 Q HN 0.569 nan 8.270 nan 0.000 0.424 78 H N 0.704 119.474 119.070 -0.499 0.000 2.321 78 H HA -0.021 4.534 4.556 -0.001 0.000 0.300 78 H C 2.063 177.098 175.328 -0.488 0.000 1.087 78 H CA 1.483 57.217 56.048 -0.522 0.000 1.319 78 H CB -0.341 28.973 29.762 -0.747 0.000 1.379 78 H HN 0.118 nan 8.280 nan 0.000 0.501 79 L N 0.139 121.008 121.223 -0.591 0.000 2.013 79 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 79 L C 2.609 179.202 176.870 -0.462 0.000 1.073 79 L CA 2.162 56.723 54.840 -0.466 0.000 0.753 79 L CB -0.496 41.334 42.059 -0.382 0.000 0.890 79 L HN 0.509 nan 8.230 nan 0.000 0.432 80 Q N -0.109 119.233 119.800 -0.764 0.000 2.124 80 Q HA -0.291 4.049 4.340 -0.001 0.000 0.202 80 Q C 2.190 177.837 176.000 -0.588 0.000 0.977 80 Q CA 1.923 57.089 55.803 -1.063 0.000 0.850 80 Q CB 0.055 27.865 28.738 -1.546 0.000 0.901 80 Q HN 0.370 nan 8.270 nan 0.000 0.429 81 K N -0.165 119.924 120.400 -0.518 0.000 1.984 81 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 81 K C 1.985 178.372 176.600 -0.355 0.000 1.046 81 K CA 1.633 57.684 56.287 -0.393 0.000 0.934 81 K CB -0.142 32.130 32.500 -0.380 0.000 0.717 81 K HN 0.266 nan 8.250 nan 0.000 0.438 82 V N -0.974 118.662 119.914 -0.464 0.000 2.759 82 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 82 V C 2.061 178.022 176.094 -0.222 0.000 1.080 82 V CA 2.082 64.184 62.300 -0.331 0.000 1.101 82 V CB -0.436 31.150 31.823 -0.396 0.000 0.698 82 V HN 0.361 nan 8.190 nan 0.000 0.477 83 S N -0.750 114.801 115.700 -0.250 0.000 2.453 83 S HA -0.180 4.290 4.470 -0.001 0.000 0.231 83 S C 2.047 176.546 174.600 -0.167 0.000 1.005 83 S CA 1.209 59.294 58.200 -0.193 0.000 0.949 83 S CB -0.378 62.723 63.200 -0.165 0.000 0.774 83 S HN 0.711 nan 8.310 nan 0.000 0.510 84 Q N 1.073 120.769 119.800 -0.173 0.000 1.998 84 Q HA -0.142 4.198 4.340 -0.001 0.000 0.209 84 Q C 1.180 177.123 176.000 -0.095 0.000 1.002 84 Q CA 1.925 57.649 55.803 -0.133 0.000 0.858 84 Q CB -0.448 28.213 28.738 -0.128 0.000 0.932 84 Q HN 0.733 nan 8.270 nan 0.000 0.416 85 E N -1.850 118.302 120.200 -0.080 0.000 2.758 85 E HA 0.313 4.663 4.350 -0.001 0.000 0.215 85 E C -0.075 176.501 176.600 -0.040 0.000 0.985 85 E CA 0.241 56.611 56.400 -0.051 0.000 1.102 85 E CB 1.078 30.757 29.700 -0.036 0.000 1.042 85 E HN 0.457 nan 8.360 nan 0.000 0.480 86 G N 2.894 111.660 108.800 -0.055 0.000 2.289 86 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.280 86 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.280 86 G C -0.466 174.427 174.900 -0.011 0.000 1.089 86 G CA 0.207 45.286 45.100 -0.035 0.000 0.939 86 G HN 0.277 nan 8.290 nan 0.000 0.499 87 D N 0.085 120.475 120.400 -0.018 0.000 2.348 87 D HA 0.334 4.973 4.640 -0.001 0.000 0.259 87 D C 0.683 177.017 176.300 0.057 0.000 1.296 87 D CA -0.354 53.661 54.000 0.025 0.000 0.931 87 D CB 0.594 41.416 40.800 0.038 0.000 1.067 87 D HN 0.115 nan 8.370 nan 0.000 0.503 88 D N 2.554 122.995 120.400 0.068 0.000 2.427 88 D HA 0.067 4.706 4.640 -0.001 0.000 0.224 88 D C -0.343 176.022 176.300 0.108 0.000 1.157 88 D CA -0.108 53.949 54.000 0.094 0.000 0.828 88 D CB 0.339 41.187 40.800 0.080 0.000 0.974 88 D HN 0.306 nan 8.370 nan 0.000 0.498 89 D N -1.548 118.920 120.400 0.112 0.000 2.527 89 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 89 D C 0.003 176.371 176.300 0.114 0.000 1.217 89 D CA -0.314 53.742 54.000 0.095 0.000 0.819 89 D CB -0.048 40.785 40.800 0.056 0.000 1.061 89 D HN 0.268 nan 8.370 nan 0.000 0.515 90 H N 2.307 121.433 119.070 0.093 0.000 2.964 90 H HA 0.050 4.606 4.556 -0.000 0.000 0.328 90 H C -1.067 174.341 175.328 0.132 0.000 1.030 90 H CA -0.714 55.411 56.048 0.127 0.000 1.445 90 H CB 1.289 31.173 29.762 0.203 0.000 1.449 90 H HN -0.116 nan 8.280 nan 0.000 0.581 91 P HA -0.142 nan 4.420 nan 0.000 0.222 91 P C 0.228 177.581 177.300 0.089 0.000 1.147 91 P CA 1.150 64.230 63.100 -0.034 0.000 0.790 91 P CB 0.546 32.168 31.700 -0.130 0.000 0.780 92 D N -0.838 119.753 120.400 0.318 0.000 2.354 92 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 92 D C 1.910 178.261 176.300 0.084 0.000 1.015 92 D CA 0.330 54.444 54.000 0.188 0.000 0.867 92 D CB 0.096 41.041 40.800 0.241 0.000 0.933 92 D HN 0.088 nan 8.370 nan 0.000 0.520 93 S N 1.227 117.123 115.700 0.327 0.000 2.374 93 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 93 S C 2.020 176.751 174.600 0.218 0.000 1.037 93 S CA 0.446 58.886 58.200 0.399 0.000 1.024 93 S CB -0.113 63.357 63.200 0.449 0.000 0.861 93 S HN 0.359 nan 8.310 nan 0.000 0.456 94 I N 1.888 122.535 120.570 0.129 0.000 2.208 94 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 94 I C 2.612 178.729 176.117 -0.000 0.000 1.097 94 I CA 1.974 63.317 61.300 0.071 0.000 1.363 94 I CB -0.311 37.716 38.000 0.045 0.000 1.051 94 I HN 0.477 nan 8.210 nan 0.000 0.413 95 E N -0.208 119.924 120.200 -0.112 0.000 2.204 95 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 95 E C 1.182 177.603 176.600 -0.299 0.000 0.989 95 E CA 1.154 57.400 56.400 -0.256 0.000 0.824 95 E CB -0.424 29.024 29.700 -0.420 0.000 0.756 95 E HN 0.600 nan 8.360 nan 0.000 0.477 96 Y N 0.239 120.543 120.300 0.007 0.000 2.470 96 Y HA 0.330 4.879 4.550 -0.001 0.000 0.284 96 Y C 1.604 177.578 175.900 0.122 0.000 1.188 96 Y CA 0.200 58.353 58.100 0.088 0.000 1.269 96 Y CB 0.737 39.313 38.460 0.193 0.000 1.094 96 Y HN 0.279 nan 8.280 nan 0.000 0.518 97 G N -0.478 108.422 108.800 0.167 0.000 2.184 97 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 97 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 97 G C 0.100 175.090 174.900 0.151 0.000 0.975 97 G CA -0.025 45.149 45.100 0.125 0.000 0.642 97 G HN 0.109 nan 8.290 nan 0.000 0.536 98 L N 0.467 121.833 121.223 0.239 0.000 2.439 98 L HA 0.633 4.973 4.340 -0.001 0.000 0.269 98 L C 1.296 178.275 176.870 0.183 0.000 1.179 98 L CA 1.768 56.748 54.840 0.234 0.000 0.828 98 L CB 0.280 42.531 42.059 0.321 0.000 1.106 98 L HN 1.022 nan 8.230 nan 0.000 0.467 99 G N 1.500 110.399 108.800 0.166 0.000 2.534 99 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.142 99 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.142 99 G C 0.052 175.060 174.900 0.179 0.000 1.178 99 G CA 0.107 45.306 45.100 0.166 0.000 1.037 99 G HN 0.382 nan 8.290 nan 0.000 0.474 100 Y N 1.558 121.894 120.300 0.059 0.000 2.089 100 Y HA -0.017 4.533 4.550 0.000 0.000 0.282 100 Y C 2.618 178.555 175.900 0.061 0.000 1.139 100 Y CA 2.893 61.022 58.100 0.047 0.000 1.123 100 Y CB -0.276 38.203 38.460 0.032 0.000 0.980 100 Y HN 0.362 nan 8.280 nan 0.000 0.493 101 D N -1.017 119.354 120.400 -0.049 0.000 2.144 101 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 101 D C 0.302 176.617 176.300 0.026 0.000 0.978 101 D CA 1.287 55.266 54.000 -0.035 0.000 0.833 101 D CB -0.261 40.506 40.800 -0.055 0.000 0.961 101 D HN 0.212 nan 8.370 nan 0.000 0.470 102 C N 3.169 122.459 119.300 -0.016 0.000 3.003 102 C HA 0.301 4.760 4.460 -0.001 0.000 0.241 102 C C -2.263 172.824 174.990 0.161 0.000 1.224 102 C CA -1.590 57.379 59.018 -0.081 0.000 1.560 102 C CB 0.482 27.997 27.740 -0.374 0.000 1.768 102 C HN 0.140 nan 8.230 nan 0.000 0.440 103 P HA 0.135 nan 4.420 nan 0.000 0.269 103 P C -0.072 177.375 177.300 0.245 0.000 1.209 103 P CA 0.494 63.705 63.100 0.185 0.000 0.776 103 P CB 0.964 32.724 31.700 0.100 0.000 0.876 104 A N 2.326 125.245 122.820 0.165 0.000 3.077 104 A HA 0.233 4.553 4.320 -0.001 0.000 0.255 104 A C 0.984 178.581 177.584 0.021 0.000 1.728 104 A CA -0.214 51.881 52.037 0.097 0.000 1.383 104 A CB -1.572 17.470 19.000 0.071 0.000 1.097 104 A HN 0.594 nan 8.150 nan 0.000 0.634 105 T N -0.558 114.000 114.554 0.007 0.000 2.916 105 T HA 0.278 4.628 4.350 -0.001 0.000 0.303 105 T C 0.251 174.923 174.700 -0.047 0.000 1.025 105 T CA -0.136 61.962 62.100 -0.005 0.000 1.142 105 T CB 0.325 69.200 68.868 0.013 0.000 0.947 105 T HN 0.745 nan 8.240 nan 0.000 0.544 106 E N 2.329 122.509 120.200 -0.033 0.000 2.414 106 E HA 0.352 4.701 4.350 -0.001 0.000 0.263 106 E C 1.266 177.786 176.600 -0.133 0.000 1.000 106 E CA -0.052 56.303 56.400 -0.075 0.000 0.914 106 E CB -0.417 29.255 29.700 -0.046 0.000 0.948 106 E HN 1.188 nan 8.360 nan 0.000 0.444 107 G N 3.458 112.101 108.800 -0.261 0.000 2.176 107 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.253 107 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.253 107 G C 0.599 174.920 174.900 -0.965 0.000 0.979 107 G CA 0.198 44.965 45.100 -0.555 0.000 0.641 107 G HN 0.665 nan 8.290 nan 0.000 0.530 108 I N 0.352 120.603 120.570 -0.530 0.000 2.335 108 I HA -0.005 4.164 4.170 -0.001 0.000 0.251 108 I C 2.152 178.028 176.117 -0.401 0.000 1.129 108 I CA 2.085 63.116 61.300 -0.448 0.000 1.402 108 I CB -0.435 37.272 38.000 -0.488 0.000 1.069 108 I HN 0.353 nan 8.210 nan 0.000 0.424 109 F N 1.411 121.104 119.950 -0.427 0.000 2.134 109 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 109 F C 2.207 177.847 175.800 -0.267 0.000 1.097 109 F CA 2.039 59.851 58.000 -0.312 0.000 1.264 109 F CB -0.507 38.322 39.000 -0.284 0.000 1.001 109 F HN 0.163 nan 8.300 nan 0.000 0.479 110 D N -0.764 119.430 120.400 -0.343 0.000 2.144 110 D HA -0.191 4.449 4.640 -0.001 0.000 0.200 110 D C 2.148 178.312 176.300 -0.226 0.000 0.978 110 D CA 1.417 55.220 54.000 -0.328 0.000 0.833 110 D CB -0.564 40.053 40.800 -0.306 0.000 0.961 110 D HN 0.334 nan 8.370 nan 0.000 0.470 111 Y N 1.379 121.589 120.300 -0.151 0.000 2.184 111 Y HA 0.043 4.592 4.550 -0.001 0.000 0.290 111 Y C 2.579 178.410 175.900 -0.116 0.000 1.129 111 Y CA 0.177 58.205 58.100 -0.121 0.000 1.144 111 Y CB -1.222 37.141 38.460 -0.162 0.000 0.995 111 Y HN -0.092 nan 8.280 nan 0.000 0.513 112 A N 0.370 123.151 122.820 -0.066 0.000 1.908 112 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 112 A C 2.500 180.026 177.584 -0.096 0.000 1.181 112 A CA 2.099 54.096 52.037 -0.068 0.000 0.627 112 A CB -1.218 17.706 19.000 -0.126 0.000 0.818 112 A HN 0.393 nan 8.150 nan 0.000 0.445 113 A N -0.386 122.259 122.820 -0.291 0.000 1.969 113 A HA 0.221 4.540 4.320 -0.001 0.000 0.218 113 A C 2.442 179.980 177.584 -0.078 0.000 1.169 113 A CA 1.875 53.751 52.037 -0.270 0.000 0.635 113 A CB -0.826 17.886 19.000 -0.481 0.000 0.810 113 A HN 0.998 nan 8.150 nan 0.000 0.445 114 A N -0.021 122.800 122.820 0.002 0.000 1.898 114 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 114 A C 2.093 179.794 177.584 0.195 0.000 1.181 114 A CA 1.411 53.516 52.037 0.113 0.000 0.620 114 A CB -0.511 18.637 19.000 0.247 0.000 0.819 114 A HN 0.481 nan 8.150 nan 0.000 0.442 115 I N -0.421 120.316 120.570 0.278 0.000 2.252 115 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 115 I C 2.713 178.955 176.117 0.209 0.000 1.102 115 I CA 1.027 62.541 61.300 0.357 0.000 1.385 115 I CB -0.649 37.580 38.000 0.383 0.000 1.064 115 I HN 0.387 nan 8.210 nan 0.000 0.414 116 G N 0.666 109.559 108.800 0.155 0.000 2.418 116 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 116 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 116 G C 1.728 176.665 174.900 0.062 0.000 1.158 116 G CA 0.863 46.040 45.100 0.128 0.000 0.771 116 G HN 0.492 nan 8.290 nan 0.000 0.545 117 G N 1.052 109.861 108.800 0.016 0.000 2.422 117 G HA2 0.050 4.010 3.960 -0.001 0.000 0.218 117 G HA3 0.050 4.010 3.960 -0.001 0.000 0.218 117 G C 2.051 176.903 174.900 -0.080 0.000 1.146 117 G CA 1.512 46.594 45.100 -0.030 0.000 0.769 117 G HN 0.649 nan 8.290 nan 0.000 0.547 118 A N 0.342 123.080 122.820 -0.136 0.000 1.908 118 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 118 A C 2.524 180.040 177.584 -0.114 0.000 1.181 118 A CA 2.500 54.388 52.037 -0.249 0.000 0.627 118 A CB -0.922 17.820 19.000 -0.430 0.000 0.818 118 A HN 0.296 nan 8.150 nan 0.000 0.445 119 T N 0.015 114.555 114.554 -0.023 0.000 2.904 119 T HA 0.014 4.364 4.350 -0.001 0.000 0.267 119 T C 1.759 176.457 174.700 -0.003 0.000 1.059 119 T CA 1.233 63.331 62.100 -0.005 0.000 1.137 119 T CB -0.320 68.576 68.868 0.046 0.000 0.879 119 T HN 0.416 nan 8.240 nan 0.000 0.467 120 I N 1.231 121.805 120.570 0.006 0.000 2.252 120 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 120 I C 2.651 178.766 176.117 -0.004 0.000 1.102 120 I CA 1.063 62.372 61.300 0.015 0.000 1.385 120 I CB -0.566 37.448 38.000 0.024 0.000 1.064 120 I HN 0.231 nan 8.210 nan 0.000 0.414 121 T N 0.865 115.397 114.554 -0.035 0.000 2.746 121 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 121 T C 2.066 176.745 174.700 -0.035 0.000 1.039 121 T CA 1.427 63.501 62.100 -0.044 0.000 1.142 121 T CB -0.307 68.509 68.868 -0.087 0.000 0.866 121 T HN 0.474 nan 8.240 nan 0.000 0.444 122 A N 1.492 124.282 122.820 -0.049 0.000 1.902 122 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 122 A C 2.648 180.224 177.584 -0.014 0.000 1.181 122 A CA 1.901 53.910 52.037 -0.046 0.000 0.623 122 A CB -1.116 17.839 19.000 -0.075 0.000 0.818 122 A HN 0.515 nan 8.150 nan 0.000 0.443 123 A N -1.201 121.622 122.820 0.005 0.000 1.930 123 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 123 A C 2.139 179.764 177.584 0.067 0.000 1.175 123 A CA 2.046 54.107 52.037 0.040 0.000 0.627 123 A CB -0.486 18.546 19.000 0.053 0.000 0.815 123 A HN 0.517 nan 8.150 nan 0.000 0.443 124 Q N -0.217 119.609 119.800 0.044 0.000 2.124 124 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 124 Q C 1.962 177.989 176.000 0.045 0.000 0.977 124 Q CA 2.259 58.089 55.803 0.044 0.000 0.850 124 Q CB -1.041 27.711 28.738 0.023 0.000 0.901 124 Q HN 0.647 nan 8.270 nan 0.000 0.429 125 C N -0.434 118.885 119.300 0.031 0.000 2.425 125 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 125 C C 2.344 177.367 174.990 0.055 0.000 1.280 125 C CA 0.279 59.316 59.018 0.031 0.000 1.744 125 C CB -1.082 26.666 27.740 0.014 0.000 1.989 125 C HN 0.473 nan 8.230 nan 0.000 0.491 126 L N 0.610 121.876 121.223 0.072 0.000 2.056 126 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 126 L C 2.266 179.261 176.870 0.209 0.000 1.078 126 L CA 1.683 56.593 54.840 0.116 0.000 0.749 126 L CB -1.187 40.924 42.059 0.087 0.000 0.901 126 L HN 0.344 nan 8.230 nan 0.000 0.433 127 I N -0.303 120.388 120.570 0.203 0.000 2.226 127 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 127 I C 1.352 177.503 176.117 0.057 0.000 1.100 127 I CA 1.156 62.543 61.300 0.146 0.000 1.374 127 I CB -0.306 37.747 38.000 0.088 0.000 1.057 127 I HN 0.219 nan 8.210 nan 0.000 0.413 128 D N 1.006 121.436 120.400 0.051 0.000 2.352 128 D HA 0.028 4.667 4.640 -0.001 0.000 0.232 128 D C 1.605 177.925 176.300 0.035 0.000 1.055 128 D CA 0.874 54.891 54.000 0.028 0.000 0.891 128 D CB -0.099 40.715 40.800 0.023 0.000 0.897 128 D HN 0.466 nan 8.370 nan 0.000 0.529 129 G N 1.536 110.371 108.800 0.059 0.000 2.187 129 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.261 129 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.261 129 G C 0.924 175.851 174.900 0.044 0.000 1.000 129 G CA 0.778 45.913 45.100 0.058 0.000 0.718 129 G HN 0.430 nan 8.290 nan 0.000 0.519 130 M N -0.274 119.351 119.600 0.041 0.000 2.460 130 M HA 0.197 4.676 4.480 -0.001 0.000 0.263 130 M C 1.221 177.540 176.300 0.032 0.000 1.071 130 M CA 1.880 57.199 55.300 0.032 0.000 1.096 130 M CB -0.267 32.350 32.600 0.029 0.000 1.408 130 M HN 1.044 nan 8.290 nan 0.000 0.463 131 C N -2.994 116.328 119.300 0.037 0.000 3.216 131 C HA 0.409 4.869 4.460 -0.001 0.000 0.346 131 C C 0.314 175.325 174.990 0.034 0.000 1.384 131 C CA -1.098 57.938 59.018 0.030 0.000 1.208 131 C CB 1.097 28.850 27.740 0.021 0.000 1.483 131 C HN 0.220 nan 8.230 nan 0.000 0.453 132 K N -0.022 120.390 120.400 0.021 0.000 2.367 132 K HA 0.371 4.690 4.320 -0.001 0.000 0.195 132 K C -0.146 176.449 176.600 -0.008 0.000 1.060 132 K CA 0.606 56.903 56.287 0.017 0.000 1.022 132 K CB 0.899 33.410 32.500 0.018 0.000 0.894 132 K HN 0.630 nan 8.250 nan 0.000 0.540 133 V N 1.274 121.179 119.914 -0.015 0.000 2.569 133 V HA 0.545 4.665 4.120 -0.001 0.000 0.301 133 V C -1.040 175.026 176.094 -0.047 0.000 1.044 133 V CA -1.200 61.075 62.300 -0.041 0.000 0.874 133 V CB 1.674 33.471 31.823 -0.045 0.000 1.002 133 V HN 0.124 nan 8.190 nan 0.000 0.424 134 A N 6.125 128.900 122.820 -0.076 0.000 2.343 134 A HA 0.941 5.260 4.320 -0.001 0.000 0.316 134 A C -0.901 176.579 177.584 -0.174 0.000 1.104 134 A CA -0.508 51.477 52.037 -0.086 0.000 0.768 134 A CB 0.974 19.935 19.000 -0.065 0.000 1.213 134 A HN 0.768 nan 8.150 nan 0.000 0.456 135 I N 2.059 122.504 120.570 -0.208 0.000 2.404 135 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 135 I C -0.302 175.563 176.117 -0.420 0.000 0.992 135 I CA -0.596 60.452 61.300 -0.421 0.000 1.149 135 I CB 2.125 39.832 38.000 -0.488 0.000 1.315 135 I HN 0.658 nan 8.210 nan 0.000 0.446 136 N N 5.185 123.599 118.700 -0.476 0.000 2.727 136 N HA 0.218 4.958 4.740 -0.001 0.000 0.252 136 N C -0.041 175.331 175.510 -0.230 0.000 1.283 136 N CA -0.589 52.306 53.050 -0.259 0.000 0.782 136 N CB 0.415 38.830 38.487 -0.121 0.000 1.199 136 N HN 0.588 nan 8.380 nan 0.000 0.520 137 W N 1.189 122.393 121.300 -0.160 0.000 2.387 137 W HA -0.056 4.603 4.660 -0.001 0.000 0.272 137 W C 1.434 177.813 176.519 -0.235 0.000 1.224 137 W CA 0.183 57.314 57.345 -0.357 0.000 1.210 137 W CB 0.366 29.738 29.460 -0.146 0.000 1.125 137 W HN 0.390 nan 8.180 nan 0.000 0.572 138 S N -0.540 115.297 115.700 0.229 0.000 2.593 138 S HA 0.167 4.637 4.470 -0.001 0.000 0.217 138 S C 1.026 175.834 174.600 0.347 0.000 0.966 138 S CA 0.247 58.618 58.200 0.285 0.000 0.914 138 S CB -0.173 63.115 63.200 0.148 0.000 0.776 138 S HN 0.228 nan 8.310 nan 0.000 0.523 139 G N -0.177 108.702 108.800 0.132 0.000 2.583 139 G HA2 0.511 4.471 3.960 -0.001 0.000 0.280 139 G HA3 0.511 4.471 3.960 -0.001 0.000 0.280 139 G C 0.639 175.318 174.900 -0.368 0.000 1.376 139 G CA -0.153 44.978 45.100 0.052 0.000 1.043 139 G HN 0.624 nan 8.290 nan 0.000 0.538 140 G N -2.528 106.077 108.800 -0.324 0.000 2.131 140 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.201 140 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.201 140 G C 0.034 174.582 174.900 -0.587 0.000 1.000 140 G CA 0.045 44.891 45.100 -0.423 0.000 0.680 140 G HN 0.553 nan 8.290 nan 0.000 0.514 141 W N 2.109 123.506 121.300 0.161 0.000 1.836 141 W HA 0.478 5.138 4.660 -0.000 0.000 0.449 141 W C 1.640 178.337 176.519 0.296 0.000 0.787 141 W CA -0.140 57.339 57.345 0.223 0.000 1.729 141 W CB -0.709 28.897 29.460 0.243 0.000 1.802 141 W HN 0.585 nan 8.180 nan 0.000 0.257 142 H N -0.349 118.844 119.070 0.206 0.000 2.559 142 H HA 0.151 4.707 4.556 -0.001 0.000 0.273 142 H C 1.770 177.175 175.328 0.128 0.000 1.000 142 H CA 0.652 56.790 56.048 0.150 0.000 1.195 142 H CB 0.273 30.142 29.762 0.179 0.000 1.368 142 H HN 0.403 nan 8.280 nan 0.000 0.592 143 A N 1.279 124.302 122.820 0.337 0.000 2.147 143 A HA 0.450 4.769 4.320 -0.001 0.000 0.211 143 A C 1.506 179.180 177.584 0.150 0.000 1.160 143 A CA 0.200 52.308 52.037 0.118 0.000 0.781 143 A CB -0.208 18.900 19.000 0.181 0.000 0.842 143 A HN 0.537 nan 8.150 nan 0.000 0.475 144 A N 1.041 124.010 122.820 0.248 0.000 2.511 144 A HA 0.445 4.764 4.320 -0.001 0.000 0.242 144 A C 0.303 178.067 177.584 0.300 0.000 1.069 144 A CA 0.044 52.242 52.037 0.268 0.000 0.763 144 A CB 0.186 19.429 19.000 0.404 0.000 1.001 144 A HN 0.258 nan 8.150 nan 0.000 0.498 145 K N 1.234 121.744 120.400 0.183 0.000 2.210 145 K HA 0.214 4.533 4.320 -0.001 0.000 0.236 145 K C 1.283 177.885 176.600 0.004 0.000 1.016 145 K CA -0.409 55.959 56.287 0.136 0.000 0.913 145 K CB 1.073 33.570 32.500 -0.005 0.000 1.141 145 K HN 0.788 nan 8.250 nan 0.000 0.462 146 K N 0.100 120.256 120.400 -0.406 0.000 2.103 146 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 146 K C 0.271 176.732 176.600 -0.233 0.000 1.048 146 K CA 2.112 57.880 56.287 -0.865 0.000 0.930 146 K CB -0.045 31.902 32.500 -0.921 0.000 0.716 146 K HN 0.520 nan 8.250 nan 0.000 0.444 147 D N -0.088 120.175 120.400 -0.228 0.000 2.650 147 D HA 0.139 4.779 4.640 -0.001 0.000 0.265 147 D C -0.785 175.302 176.300 -0.355 0.000 1.339 147 D CA -0.417 53.484 54.000 -0.165 0.000 0.816 147 D CB 0.293 41.110 40.800 0.028 0.000 1.091 147 D HN 0.454 nan 8.370 nan 0.000 0.483 148 E N 0.112 119.914 120.200 -0.663 0.000 2.388 148 E HA 0.529 4.878 4.350 -0.001 0.000 0.289 148 E C -1.532 174.859 176.600 -0.349 0.000 0.944 148 E CA -0.821 55.320 56.400 -0.431 0.000 0.792 148 E CB 1.843 31.463 29.700 -0.134 0.000 1.239 148 E HN 0.080 nan 8.360 nan 0.000 0.412 149 A N 2.461 125.204 122.820 -0.128 0.000 2.371 149 A HA 0.669 4.988 4.320 -0.001 0.000 0.257 149 A C -0.281 177.291 177.584 -0.019 0.000 1.089 149 A CA 0.148 52.186 52.037 0.002 0.000 0.794 149 A CB 1.310 20.360 19.000 0.082 0.000 1.029 149 A HN 0.413 nan 8.150 nan 0.000 0.488 150 S N 0.009 115.694 115.700 -0.025 0.000 2.543 150 S HA 0.517 4.987 4.470 -0.001 0.000 0.274 150 S C 0.185 174.783 174.600 -0.003 0.000 1.149 150 S CA 0.557 58.778 58.200 0.034 0.000 0.866 150 S CB 0.770 64.033 63.200 0.105 0.000 1.111 150 S HN 2.648 nan 8.310 nan 0.000 0.457 151 G N 2.746 111.453 108.800 -0.156 0.000 2.421 151 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.300 151 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.300 151 G C 0.559 175.130 174.900 -0.548 0.000 0.974 151 G CA 0.787 45.457 45.100 -0.716 0.000 1.062 151 G HN 1.577 nan 8.290 nan 0.000 0.514 152 F N -4.696 115.128 119.950 -0.211 0.000 2.748 152 F HA -0.306 4.220 4.527 -0.001 0.000 0.370 152 F C 1.219 176.868 175.800 -0.250 0.000 0.620 152 F CA 0.112 57.984 58.000 -0.213 0.000 1.233 152 F CB -2.117 36.861 39.000 -0.038 0.000 1.708 152 F HN 0.531 nan 8.300 nan 0.000 0.298 153 C N 0.668 119.979 119.300 0.019 0.000 2.303 153 C HA 0.473 4.932 4.460 -0.001 0.000 0.326 153 C C 1.127 176.096 174.990 -0.036 0.000 1.285 153 C CA -0.387 58.717 59.018 0.144 0.000 1.675 153 C CB 0.189 28.185 27.740 0.426 0.000 2.289 153 C HN 0.320 nan 8.230 nan 0.000 0.512 154 Y N 1.079 121.457 120.300 0.130 0.000 2.524 154 Y HA 0.445 4.994 4.550 -0.001 0.000 0.270 154 Y C 0.463 176.476 175.900 0.188 0.000 1.094 154 Y CA -0.013 58.190 58.100 0.172 0.000 1.276 154 Y CB 0.152 38.660 38.460 0.081 0.000 1.130 154 Y HN 0.430 nan 8.280 nan 0.000 0.536 155 L N 0.344 121.776 121.223 0.348 0.000 2.455 155 L HA 0.353 4.692 4.340 -0.001 0.000 0.264 155 L C -0.794 176.390 176.870 0.523 0.000 0.968 155 L CA -0.726 54.314 54.840 0.333 0.000 0.827 155 L CB 1.688 43.879 42.059 0.220 0.000 1.317 155 L HN -0.074 nan 8.230 nan 0.000 0.407 156 N N 2.748 121.888 118.700 0.734 0.000 2.868 156 N HA 0.026 4.766 4.740 -0.001 0.000 0.252 156 N C 0.566 176.241 175.510 0.276 0.000 1.130 156 N CA 0.011 53.314 53.050 0.422 0.000 1.026 156 N CB 0.535 39.160 38.487 0.229 0.000 1.335 156 N HN 0.721 nan 8.380 nan 0.000 0.516 157 D N 1.761 122.341 120.400 0.300 0.000 2.182 157 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 157 D C 1.328 177.702 176.300 0.123 0.000 0.986 157 D CA 0.755 54.884 54.000 0.215 0.000 0.847 157 D CB -0.056 40.893 40.800 0.249 0.000 0.942 157 D HN 0.371 nan 8.370 nan 0.000 0.467 158 A N 1.257 124.139 122.820 0.103 0.000 1.883 158 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 158 A C 2.722 180.295 177.584 -0.019 0.000 1.186 158 A CA 1.868 53.935 52.037 0.050 0.000 0.624 158 A CB -0.960 18.068 19.000 0.047 0.000 0.822 158 A HN 0.201 nan 8.150 nan 0.000 0.444 159 V N 0.258 120.113 119.914 -0.100 0.000 2.295 159 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 159 V C 2.582 178.657 176.094 -0.031 0.000 1.049 159 V CA 1.993 64.200 62.300 -0.154 0.000 1.024 159 V CB -0.818 30.562 31.823 -0.738 0.000 0.648 159 V HN 0.570 nan 8.190 nan 0.000 0.447 160 L N 0.308 121.527 121.223 -0.006 0.000 2.042 160 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 160 L C 2.650 179.565 176.870 0.075 0.000 1.076 160 L CA 1.806 56.687 54.840 0.068 0.000 0.749 160 L CB -1.228 40.899 42.059 0.114 0.000 0.893 160 L HN 0.486 nan 8.230 nan 0.000 0.432 161 G N 0.320 109.158 108.800 0.064 0.000 2.421 161 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 161 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 161 G C 1.595 176.530 174.900 0.060 0.000 1.171 161 G CA 0.628 45.762 45.100 0.056 0.000 0.775 161 G HN 0.265 nan 8.290 nan 0.000 0.543 162 I N 0.396 120.999 120.570 0.054 0.000 2.179 162 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 162 I C 2.736 178.896 176.117 0.071 0.000 1.088 162 I CA 0.693 62.004 61.300 0.018 0.000 1.357 162 I CB -0.217 37.722 38.000 -0.101 0.000 1.051 162 I HN 0.124 nan 8.210 nan 0.000 0.409 163 L N 0.105 121.418 121.223 0.150 0.000 2.042 163 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 163 L C 2.766 179.706 176.870 0.115 0.000 1.076 163 L CA 1.176 56.113 54.840 0.161 0.000 0.749 163 L CB -0.535 41.618 42.059 0.158 0.000 0.893 163 L HN 0.216 nan 8.230 nan 0.000 0.432 164 R N 0.765 121.325 120.500 0.100 0.000 2.073 164 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 164 R C 2.119 178.488 176.300 0.115 0.000 1.134 164 R CA 1.591 57.745 56.100 0.091 0.000 0.952 164 R CB -0.738 29.608 30.300 0.077 0.000 0.850 164 R HN 0.262 nan 8.270 nan 0.000 0.433 165 L N 0.257 121.563 121.223 0.138 0.000 2.191 165 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 165 L C 2.286 179.319 176.870 0.272 0.000 1.103 165 L CA 0.863 55.852 54.840 0.247 0.000 0.769 165 L CB -0.368 41.795 42.059 0.173 0.000 0.908 165 L HN 0.121 nan 8.230 nan 0.000 0.438 166 R N 0.369 120.963 120.500 0.155 0.000 2.241 166 R HA -0.100 4.239 4.340 -0.001 0.000 0.224 166 R C 2.160 178.506 176.300 0.077 0.000 1.101 166 R CA 0.844 57.016 56.100 0.119 0.000 0.995 166 R CB -0.386 29.972 30.300 0.097 0.000 0.870 166 R HN 0.439 nan 8.270 nan 0.000 0.463 167 R N -0.023 120.515 120.500 0.064 0.000 2.148 167 R HA -0.086 4.254 4.340 -0.001 0.000 0.227 167 R C 2.061 178.327 176.300 -0.057 0.000 1.103 167 R CA 1.220 57.328 56.100 0.012 0.000 0.983 167 R CB 0.051 30.360 30.300 0.016 0.000 0.874 167 R HN 0.101 nan 8.270 nan 0.000 0.451 168 K N -0.709 119.621 120.400 -0.116 0.000 2.424 168 K HA 0.119 4.439 4.320 -0.001 0.000 0.198 168 K C -0.556 175.726 176.600 -0.531 0.000 1.190 168 K CA 0.003 56.061 56.287 -0.382 0.000 0.935 168 K CB 0.644 32.770 32.500 -0.625 0.000 1.087 168 K HN -0.123 nan 8.250 nan 0.000 0.524 169 F N 1.885 121.831 119.950 -0.008 0.000 2.443 169 F HA 0.299 4.826 4.527 -0.001 0.000 0.335 169 F C 1.179 176.963 175.800 -0.027 0.000 1.104 169 F CA -0.917 57.072 58.000 -0.018 0.000 1.013 169 F CB 1.630 40.624 39.000 -0.009 0.000 1.136 169 F HN -0.120 nan 8.300 nan 0.000 0.470 170 E N 1.719 121.983 120.200 0.106 0.000 2.072 170 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 170 E C 0.311 176.916 176.600 0.008 0.000 0.985 170 E CA 1.086 57.501 56.400 0.024 0.000 0.801 170 E CB 0.078 29.758 29.700 -0.034 0.000 0.750 170 E HN 0.536 nan 8.360 nan 0.000 0.452 171 R N 0.439 120.931 120.500 -0.014 0.000 2.476 171 R HA 0.377 4.717 4.340 -0.001 0.000 0.305 171 R C -0.666 175.695 176.300 0.101 0.000 0.965 171 R CA -0.438 55.631 56.100 -0.052 0.000 0.867 171 R CB 1.635 31.590 30.300 -0.576 0.000 1.176 171 R HN -0.077 nan 8.270 nan 0.000 0.447 172 I N 4.278 124.982 120.570 0.223 0.000 2.404 172 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 172 I C -0.605 175.661 176.117 0.248 0.000 0.992 172 I CA -1.019 60.368 61.300 0.144 0.000 1.149 172 I CB 1.476 39.474 38.000 -0.003 0.000 1.315 172 I HN 0.429 nan 8.210 nan 0.000 0.446 173 L N 8.081 129.433 121.223 0.214 0.000 2.287 173 L HA 0.420 4.760 4.340 -0.001 0.000 0.287 173 L C -1.229 175.733 176.870 0.154 0.000 1.022 173 L CA -0.395 54.549 54.840 0.173 0.000 0.814 173 L CB 1.073 43.268 42.059 0.227 0.000 1.217 173 L HN 0.447 nan 8.230 nan 0.000 0.420 174 Y N 5.269 125.566 120.300 -0.007 0.000 2.331 174 Y HA 0.660 5.209 4.550 -0.001 0.000 0.338 174 Y C -1.131 174.808 175.900 0.066 0.000 0.976 174 Y CA -0.725 57.385 58.100 0.016 0.000 1.137 174 Y CB 1.355 39.806 38.460 -0.016 0.000 1.172 174 Y HN 0.379 nan 8.280 nan 0.000 0.478 175 V N 6.800 126.448 119.914 -0.443 0.000 2.378 175 V HA 0.238 4.358 4.120 -0.001 0.000 0.288 175 V C -0.841 174.958 176.094 -0.493 0.000 1.016 175 V CA -0.832 61.288 62.300 -0.300 0.000 0.840 175 V CB 1.495 33.287 31.823 -0.051 0.000 0.994 175 V HN 0.719 nan 8.190 nan 0.000 0.431 176 D N 4.818 125.032 120.400 -0.311 0.000 2.441 176 D HA 0.361 5.000 4.640 -0.001 0.000 0.231 176 D C 0.342 176.727 176.300 0.141 0.000 1.073 176 D CA -0.268 53.671 54.000 -0.101 0.000 0.850 176 D CB 1.766 42.655 40.800 0.148 0.000 1.062 176 D HN 0.449 nan 8.370 nan 0.000 0.524 177 L N 2.628 123.945 121.223 0.156 0.000 2.700 177 L HA 0.151 4.491 4.340 -0.001 0.000 0.234 177 L C 1.224 178.277 176.870 0.306 0.000 1.156 177 L CA -0.267 54.740 54.840 0.279 0.000 0.946 177 L CB 0.069 42.292 42.059 0.274 0.000 1.216 177 L HN 0.363 nan 8.230 nan 0.000 0.493 178 D N 0.730 121.299 120.400 0.282 0.000 2.378 178 D HA -0.083 4.557 4.640 -0.001 0.000 0.238 178 D C 1.083 177.579 176.300 0.325 0.000 1.180 178 D CA -0.114 54.060 54.000 0.290 0.000 0.895 178 D CB 1.732 42.707 40.800 0.292 0.000 1.192 178 D HN -0.016 nan 8.370 nan 0.000 0.438 179 L N 3.116 124.468 121.223 0.215 0.000 2.083 179 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 179 L C 0.396 177.295 176.870 0.048 0.000 1.083 179 L CA 1.693 56.487 54.840 -0.077 0.000 0.752 179 L CB -0.492 41.423 42.059 -0.240 0.000 0.899 179 L HN 0.407 nan 8.230 nan 0.000 0.433 180 H N -1.398 117.923 119.070 0.417 0.000 2.482 180 H HA 0.242 4.797 4.556 -0.001 0.000 0.344 180 H C -0.270 175.277 175.328 0.365 0.000 1.151 180 H CA -0.390 55.920 56.048 0.437 0.000 1.300 180 H CB 0.286 30.276 29.762 0.380 0.000 1.494 180 H HN 0.172 nan 8.280 nan 0.000 0.542 181 H N 1.070 120.185 119.070 0.076 0.000 2.928 181 H HA 0.027 4.583 4.556 -0.001 0.000 0.338 181 H C 0.441 175.643 175.328 -0.210 0.000 1.047 181 H CA -0.307 55.520 56.048 -0.368 0.000 1.435 181 H CB 0.524 29.902 29.762 -0.640 0.000 1.428 181 H HN 0.930 nan 8.280 nan 0.000 0.590 182 G N 4.637 113.262 108.800 -0.292 0.000 3.343 182 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.264 182 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.264 182 G C 0.903 175.424 174.900 -0.631 0.000 0.884 182 G CA -0.061 44.832 45.100 -0.345 0.000 1.916 182 G HN 0.834 nan 8.290 nan 0.000 0.618 183 D N 1.085 120.932 120.400 -0.922 0.000 2.144 183 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 183 D C 2.203 178.328 176.300 -0.292 0.000 0.984 183 D CA 1.225 54.812 54.000 -0.690 0.000 0.834 183 D CB -0.761 39.779 40.800 -0.432 0.000 0.955 183 D HN 0.270 nan 8.370 nan 0.000 0.465 184 G N 0.821 109.494 108.800 -0.212 0.000 2.446 184 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 184 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 184 G C 1.897 176.721 174.900 -0.127 0.000 1.168 184 G CA 1.612 46.666 45.100 -0.076 0.000 0.771 184 G HN 0.318 nan 8.290 nan 0.000 0.551 185 V N 0.733 120.546 119.914 -0.167 0.000 2.307 185 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 185 V C 2.560 178.602 176.094 -0.087 0.000 1.045 185 V CA 2.200 64.360 62.300 -0.234 0.000 1.024 185 V CB -0.506 30.995 31.823 -0.535 0.000 0.651 185 V HN 0.582 nan 8.190 nan 0.000 0.449 186 E N 0.222 120.390 120.200 -0.054 0.000 2.097 186 E HA -0.327 4.022 4.350 -0.001 0.000 0.196 186 E C 1.867 178.468 176.600 0.002 0.000 1.000 186 E CA 2.007 58.427 56.400 0.033 0.000 0.804 186 E CB -0.152 29.575 29.700 0.044 0.000 0.740 186 E HN 0.660 nan 8.360 nan 0.000 0.454 187 D N -0.223 120.146 120.400 -0.051 0.000 2.087 187 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 187 D C 1.888 178.156 176.300 -0.053 0.000 0.993 187 D CA 1.995 55.973 54.000 -0.037 0.000 0.828 187 D CB -0.299 40.493 40.800 -0.013 0.000 0.968 187 D HN 0.326 nan 8.370 nan 0.000 0.448 188 A N -0.546 122.172 122.820 -0.170 0.000 1.958 188 A HA -0.187 4.133 4.320 -0.001 0.000 0.221 188 A C 1.484 178.713 177.584 -0.593 0.000 1.178 188 A CA 1.395 53.173 52.037 -0.432 0.000 0.642 188 A CB -0.742 17.613 19.000 -1.076 0.000 0.816 188 A HN 0.374 nan 8.150 nan 0.000 0.453 189 F N -1.477 118.457 119.950 -0.026 0.000 2.698 189 F HA 0.251 4.778 4.527 -0.001 0.000 0.304 189 F C 1.985 177.780 175.800 -0.009 0.000 1.108 189 F CA 0.316 58.316 58.000 0.000 0.000 1.263 189 F CB 0.143 39.123 39.000 -0.033 0.000 1.013 189 F HN 0.138 nan 8.300 nan 0.000 0.532 190 S N 0.159 115.880 115.700 0.036 0.000 2.419 190 S HA -0.183 4.286 4.470 -0.001 0.000 0.235 190 S C 1.565 176.002 174.600 -0.272 0.000 1.019 190 S CA 1.653 59.758 58.200 -0.160 0.000 0.982 190 S CB -0.301 62.683 63.200 -0.360 0.000 0.789 190 S HN 0.384 nan 8.310 nan 0.000 0.490 191 F N 1.307 121.295 119.950 0.063 0.000 2.727 191 F HA 0.307 4.834 4.527 -0.001 0.000 0.302 191 F C 0.924 176.746 175.800 0.037 0.000 1.097 191 F CA -0.019 58.005 58.000 0.041 0.000 1.330 191 F CB 0.030 39.045 39.000 0.024 0.000 1.084 191 F HN -0.001 nan 8.300 nan 0.000 0.578 192 T N -0.745 113.928 114.554 0.197 0.000 2.902 192 T HA 0.249 4.599 4.350 -0.001 0.000 0.283 192 T C 1.039 175.716 174.700 -0.039 0.000 1.009 192 T CA -0.283 61.892 62.100 0.126 0.000 1.051 192 T CB 1.634 70.647 68.868 0.243 0.000 0.999 192 T HN 0.131 nan 8.240 nan 0.000 0.474 193 S N 0.629 116.204 115.700 -0.208 0.000 2.559 193 S HA 0.159 4.628 4.470 -0.001 0.000 0.226 193 S C 1.347 175.831 174.600 -0.193 0.000 1.000 193 S CA -0.484 57.301 58.200 -0.692 0.000 0.948 193 S CB 0.082 62.699 63.200 -0.971 0.000 0.870 193 S HN 0.386 nan 8.310 nan 0.000 0.497 194 K N 1.259 121.656 120.400 -0.004 0.000 2.361 194 K HA 0.301 4.621 4.320 -0.001 0.000 0.196 194 K C -0.124 176.605 176.600 0.214 0.000 1.039 194 K CA 0.353 56.705 56.287 0.109 0.000 1.001 194 K CB 0.397 32.929 32.500 0.054 0.000 0.795 194 K HN 0.315 nan 8.250 nan 0.000 0.495 195 V N 2.141 122.109 119.914 0.090 0.000 2.443 195 V HA 0.337 4.457 4.120 -0.001 0.000 0.293 195 V C -0.552 175.476 176.094 -0.111 0.000 1.021 195 V CA -0.654 61.595 62.300 -0.084 0.000 0.848 195 V CB 1.817 33.261 31.823 -0.632 0.000 0.998 195 V HN 0.098 nan 8.190 nan 0.000 0.424 196 M N 5.175 124.597 119.600 -0.297 0.000 2.268 196 M HA 0.591 5.070 4.480 -0.001 0.000 0.344 196 M C -0.047 176.169 176.300 -0.140 0.000 1.106 196 M CA -0.180 54.881 55.300 -0.398 0.000 1.010 196 M CB 1.689 33.636 32.600 -1.090 0.000 1.649 196 M HN 0.799 nan 8.290 nan 0.000 0.443 197 T N 2.246 116.802 114.554 0.003 0.000 2.794 197 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 197 T C -0.668 174.111 174.700 0.131 0.000 0.987 197 T CA -0.790 61.415 62.100 0.175 0.000 0.993 197 T CB 1.221 70.240 68.868 0.253 0.000 0.939 197 T HN 0.445 nan 8.240 nan 0.000 0.449 198 V N 2.874 122.872 119.914 0.140 0.000 2.483 198 V HA 0.697 4.816 4.120 -0.001 0.000 0.297 198 V C -0.120 176.058 176.094 0.141 0.000 1.027 198 V CA -0.704 61.656 62.300 0.100 0.000 0.855 198 V CB 1.620 33.474 31.823 0.053 0.000 0.995 198 V HN 1.071 nan 8.190 nan 0.000 0.424 199 S N 5.240 121.070 115.700 0.217 0.000 2.561 199 S HA 0.805 5.275 4.470 -0.001 0.000 0.303 199 S C -1.239 173.522 174.600 0.268 0.000 1.110 199 S CA -0.438 57.969 58.200 0.345 0.000 1.034 199 S CB 1.108 64.663 63.200 0.591 0.000 1.010 199 S HN 0.476 nan 8.310 nan 0.000 0.482 200 L N 7.260 128.617 121.223 0.223 0.000 2.296 200 L HA 0.684 5.023 4.340 -0.001 0.000 0.286 200 L C 0.152 177.176 176.870 0.257 0.000 1.023 200 L CA -0.073 54.797 54.840 0.051 0.000 0.812 200 L CB 1.321 43.396 42.059 0.026 0.000 1.223 200 L HN 0.822 nan 8.230 nan 0.000 0.421 201 H N 1.329 120.612 119.070 0.354 0.000 2.967 201 H HA 0.311 4.867 4.556 -0.001 0.000 0.318 201 H C -1.336 174.235 175.328 0.405 0.000 1.375 201 H CA -1.179 55.094 56.048 0.376 0.000 1.132 201 H CB 1.396 31.369 29.762 0.352 0.000 1.848 201 H HN 0.398 nan 8.280 nan 0.000 0.524 202 K N 1.063 121.650 120.400 0.313 0.000 2.368 202 K HA 0.278 4.598 4.320 -0.001 0.000 0.282 202 K C -1.523 175.316 176.600 0.398 0.000 1.035 202 K CA -0.315 56.075 56.287 0.171 0.000 0.973 202 K CB 0.418 32.575 32.500 -0.573 0.000 0.957 202 K HN 0.432 nan 8.250 nan 0.000 0.474 203 F N 3.514 123.569 119.950 0.177 0.000 2.496 203 F HA 0.346 4.873 4.527 -0.000 0.000 0.341 203 F C -1.145 174.717 175.800 0.104 0.000 1.134 203 F CA -0.223 57.897 58.000 0.200 0.000 0.968 203 F CB 1.671 40.774 39.000 0.172 0.000 1.205 203 F HN 0.488 nan 8.300 nan 0.000 0.436 204 S N 6.649 122.152 115.700 -0.328 0.000 2.563 204 S HA 0.485 4.955 4.470 -0.001 0.000 0.279 204 S C -3.015 171.450 174.600 -0.225 0.000 1.155 204 S CA -1.187 56.874 58.200 -0.230 0.000 0.928 204 S CB 1.541 64.691 63.200 -0.082 0.000 1.107 204 S HN 0.361 nan 8.310 nan 0.000 0.462 205 P HA 0.263 nan 4.420 nan 0.000 0.258 205 P C 0.902 178.182 177.300 -0.033 0.000 1.172 205 P CA 1.636 64.655 63.100 -0.135 0.000 0.762 205 P CB 0.235 31.886 31.700 -0.082 0.000 0.764 206 G N 2.584 111.376 108.800 -0.013 0.000 2.238 206 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 206 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 206 G C -0.140 174.826 174.900 0.110 0.000 0.996 206 G CA -0.628 44.499 45.100 0.045 0.000 0.632 206 G HN 0.502 nan 8.290 nan 0.000 0.503 207 F N 2.392 122.320 119.950 -0.036 0.000 2.411 207 F HA 0.702 5.228 4.527 -0.001 0.000 0.355 207 F C 0.529 176.381 175.800 0.087 0.000 1.117 207 F CA -1.890 56.131 58.000 0.035 0.000 1.139 207 F CB 0.367 39.367 39.000 -0.000 0.000 1.120 207 F HN 0.139 nan 8.300 nan 0.000 0.493 208 F N 9.198 128.820 119.950 -0.547 0.000 2.629 208 F HA 0.166 4.692 4.527 -0.001 0.000 0.377 208 F C -1.379 174.327 175.800 -0.157 0.000 1.101 208 F CA -1.332 56.465 58.000 -0.337 0.000 1.301 208 F CB 0.690 39.450 39.000 -0.400 0.000 1.062 208 F HN 0.414 nan 8.300 nan 0.000 0.583 209 P HA 0.191 nan 4.420 nan 0.000 0.261 209 P C 0.666 177.693 177.300 -0.456 0.000 1.268 209 P CA 1.174 63.569 63.100 -1.173 0.000 0.833 209 P CB 0.638 31.614 31.700 -1.207 0.000 1.231 210 G N -0.131 108.554 108.800 -0.192 0.000 2.195 210 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.224 210 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.224 210 G C 0.381 175.297 174.900 0.026 0.000 0.990 210 G CA 0.386 45.415 45.100 -0.119 0.000 0.639 210 G HN 0.591 nan 8.290 nan 0.000 0.514 211 T N -2.599 112.009 114.554 0.089 0.000 2.889 211 T HA 0.706 5.056 4.350 -0.001 0.000 0.278 211 T C 1.339 176.037 174.700 -0.003 0.000 0.995 211 T CA 0.359 62.553 62.100 0.156 0.000 0.966 211 T CB 1.713 70.668 68.868 0.144 0.000 1.237 211 T HN 2.074 nan 8.240 nan 0.000 0.591 212 G N 0.463 109.013 108.800 -0.417 0.000 2.203 212 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.231 212 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.231 212 G C -0.399 174.234 174.900 -0.445 0.000 1.058 212 G CA -0.055 44.552 45.100 -0.820 0.000 0.781 212 G HN 0.994 nan 8.290 nan 0.000 0.496 213 D N -0.760 119.276 120.400 -0.606 0.000 2.329 213 D HA 0.386 5.026 4.640 -0.001 0.000 0.246 213 D C 1.579 177.639 176.300 -0.401 0.000 1.111 213 D CA 0.068 53.514 54.000 -0.922 0.000 0.941 213 D CB 1.644 42.020 40.800 -0.707 0.000 1.169 213 D HN 0.254 nan 8.370 nan 0.000 0.441 214 V N 2.422 122.134 119.914 -0.336 0.000 2.828 214 V HA -0.212 3.907 4.120 -0.001 0.000 0.260 214 V C 1.840 177.988 176.094 0.089 0.000 1.101 214 V CA 2.731 64.971 62.300 -0.100 0.000 1.123 214 V CB -0.500 31.276 31.823 -0.078 0.000 0.704 214 V HN 0.644 nan 8.190 nan 0.000 0.493 215 S N -1.375 114.327 115.700 0.003 0.000 2.527 215 S HA 0.024 4.494 4.470 -0.001 0.000 0.222 215 S C 0.579 175.218 174.600 0.065 0.000 0.985 215 S CA 0.042 58.331 58.200 0.148 0.000 0.921 215 S CB -0.277 62.934 63.200 0.018 0.000 0.772 215 S HN 0.629 nan 8.310 nan 0.000 0.529 216 D N 2.554 122.945 120.400 -0.016 0.000 2.338 216 D HA 0.267 4.906 4.640 -0.001 0.000 0.255 216 D C 0.760 177.049 176.300 -0.018 0.000 1.237 216 D CA 0.081 54.063 54.000 -0.029 0.000 0.883 216 D CB 1.665 42.436 40.800 -0.048 0.000 1.087 216 D HN 0.312 nan 8.370 nan 0.000 0.485 217 V N -0.108 119.776 119.914 -0.050 0.000 3.252 217 V HA 0.561 4.680 4.120 -0.001 0.000 0.320 217 V C 0.626 176.659 176.094 -0.101 0.000 1.459 217 V CA 0.273 62.533 62.300 -0.066 0.000 1.095 217 V CB 0.061 31.828 31.823 -0.093 0.000 0.997 217 V HN 0.683 nan 8.190 nan 0.000 0.469 218 G N 0.594 109.326 108.800 -0.113 0.000 2.612 218 G HA2 0.011 3.970 3.960 -0.001 0.000 0.686 218 G HA3 0.011 3.970 3.960 -0.001 0.000 0.686 218 G C -1.218 173.539 174.900 -0.239 0.000 1.274 218 G CA -0.371 44.635 45.100 -0.156 0.000 0.849 218 G HN 0.567 nan 8.290 nan 0.000 0.595 219 L N 0.822 121.818 121.223 -0.378 0.000 2.323 219 L HA 0.771 5.110 4.340 -0.001 0.000 0.265 219 L C 1.614 178.406 176.870 -0.131 0.000 1.012 219 L CA -0.131 54.492 54.840 -0.362 0.000 0.820 219 L CB 1.302 42.969 42.059 -0.654 0.000 1.334 219 L HN 2.322 nan 8.230 nan 0.000 0.427 220 G N 0.962 109.819 108.800 0.096 0.000 2.652 220 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.318 220 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.318 220 G C 0.801 175.787 174.900 0.144 0.000 1.295 220 G CA 0.924 46.152 45.100 0.215 0.000 0.999 220 G HN 0.844 nan 8.290 nan 0.000 0.548 221 K N 1.240 121.745 120.400 0.175 0.000 2.280 221 K HA 0.032 4.352 4.320 -0.001 0.000 0.202 221 K C 2.370 179.015 176.600 0.074 0.000 1.047 221 K CA 1.784 58.136 56.287 0.107 0.000 0.942 221 K CB -0.741 31.807 32.500 0.079 0.000 0.739 221 K HN 0.656 nan 8.250 nan 0.000 0.457 222 G N 0.797 109.651 108.800 0.090 0.000 2.985 222 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.209 222 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.209 222 G C 0.202 175.203 174.900 0.170 0.000 1.165 222 G CA -0.451 44.694 45.100 0.075 0.000 0.776 222 G HN 0.218 nan 8.290 nan 0.000 0.541 223 R N -0.250 120.294 120.500 0.073 0.000 2.504 223 R HA 0.071 4.411 4.340 -0.001 0.000 0.291 223 R C -0.105 176.179 176.300 -0.026 0.000 0.974 223 R CA 0.288 56.302 56.100 -0.143 0.000 1.077 223 R CB -0.334 29.780 30.300 -0.309 0.000 0.926 223 R HN 0.484 nan 8.270 nan 0.000 0.407 224 Y N 1.100 121.409 120.300 0.015 0.000 4.936 224 Y HA -0.322 4.228 4.550 -0.001 0.000 0.266 224 Y C -0.232 175.475 175.900 -0.321 0.000 0.909 224 Y CA 0.462 58.462 58.100 -0.166 0.000 1.828 224 Y CB -1.803 36.526 38.460 -0.218 0.000 1.283 224 Y HN 0.680 nan 8.280 nan 0.000 0.511 225 Y N -0.141 120.177 120.300 0.031 0.000 2.571 225 Y HA 0.486 5.035 4.550 -0.001 0.000 0.275 225 Y C 0.525 176.378 175.900 -0.079 0.000 1.179 225 Y CA 0.162 58.234 58.100 -0.046 0.000 1.242 225 Y CB 1.107 39.554 38.460 -0.022 0.000 1.126 225 Y HN -0.077 nan 8.280 nan 0.000 0.524 226 S N 0.271 115.989 115.700 0.030 0.000 2.594 226 S HA 0.653 5.122 4.470 -0.001 0.000 0.296 226 S C -0.927 173.682 174.600 0.015 0.000 1.124 226 S CA -0.636 57.586 58.200 0.037 0.000 1.011 226 S CB 1.715 64.942 63.200 0.045 0.000 1.016 226 S HN -0.142 nan 8.310 nan 0.000 0.485 227 V N 4.630 124.563 119.914 0.033 0.000 2.540 227 V HA 0.569 4.689 4.120 -0.001 0.000 0.302 227 V C -0.620 175.517 176.094 0.072 0.000 1.035 227 V CA -0.848 61.464 62.300 0.019 0.000 0.873 227 V CB 1.917 33.730 31.823 -0.016 0.000 0.992 227 V HN 0.780 nan 8.190 nan 0.000 0.428 228 N N 2.733 121.459 118.700 0.042 0.000 2.296 228 N HA 0.555 5.295 4.740 -0.001 0.000 0.294 228 N C -1.235 174.230 175.510 -0.075 0.000 1.033 228 N CA -0.328 52.755 53.050 0.055 0.000 0.839 228 N CB 2.697 41.204 38.487 0.033 0.000 1.395 228 N HN 0.376 nan 8.380 nan 0.000 0.479 229 V N 3.623 123.431 119.914 -0.178 0.000 2.289 229 V HA 0.304 4.423 4.120 -0.001 0.000 0.272 229 V C -2.146 173.722 176.094 -0.375 0.000 1.026 229 V CA -1.541 60.616 62.300 -0.238 0.000 0.807 229 V CB 1.208 32.907 31.823 -0.207 0.000 1.044 229 V HN 0.480 nan 8.190 nan 0.000 0.443 230 P HA 0.377 nan 4.420 nan 0.000 0.276 230 P C -0.642 176.619 177.300 -0.065 0.000 1.243 230 P CA 0.224 63.217 63.100 -0.178 0.000 0.768 230 P CB 1.386 32.946 31.700 -0.233 0.000 0.856 231 I N 2.554 123.155 120.570 0.053 0.000 2.689 231 I HA 0.296 4.466 4.170 -0.001 0.000 0.299 231 I C 0.425 176.630 176.117 0.146 0.000 1.059 231 I CA -1.122 60.200 61.300 0.037 0.000 1.055 231 I CB 2.264 40.235 38.000 -0.047 0.000 1.243 231 I HN 0.170 nan 8.210 nan 0.000 0.425 232 Q N 2.451 122.276 119.800 0.042 0.000 2.180 232 Q HA 0.329 4.668 4.340 -0.001 0.000 0.241 232 Q C -0.914 175.137 176.000 0.085 0.000 0.970 232 Q CA -0.730 55.111 55.803 0.063 0.000 0.919 232 Q CB 0.893 29.635 28.738 0.008 0.000 1.222 232 Q HN 0.399 nan 8.270 nan 0.000 0.482 233 D N -0.193 120.259 120.400 0.086 0.000 2.406 233 D HA 0.155 4.794 4.640 -0.001 0.000 0.234 233 D C 0.955 177.282 176.300 0.044 0.000 1.196 233 D CA 1.570 55.638 54.000 0.113 0.000 0.881 233 D CB 0.350 41.175 40.800 0.041 0.000 1.205 233 D HN 0.744 nan 8.370 nan 0.000 0.453 234 G N 0.779 109.620 108.800 0.067 0.000 2.162 234 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 234 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 234 G C 0.559 175.425 174.900 -0.057 0.000 0.976 234 G CA 0.211 45.315 45.100 0.008 0.000 0.655 234 G HN 0.563 nan 8.290 nan 0.000 0.533 235 I N 0.616 121.087 120.570 -0.165 0.000 2.692 235 I HA 0.367 4.536 4.170 -0.001 0.000 0.284 235 I C 0.660 176.699 176.117 -0.130 0.000 1.159 235 I CA -0.022 61.155 61.300 -0.206 0.000 1.423 235 I CB 0.485 38.253 38.000 -0.388 0.000 1.380 235 I HN 0.338 nan 8.210 nan 0.000 0.580 236 Q N 4.428 124.186 119.800 -0.069 0.000 2.418 236 Q HA 0.201 4.540 4.340 -0.001 0.000 0.276 236 Q C 0.295 176.291 176.000 -0.006 0.000 1.081 236 Q CA -0.918 54.859 55.803 -0.044 0.000 0.864 236 Q CB 1.299 30.017 28.738 -0.033 0.000 1.384 236 Q HN 0.604 nan 8.270 nan 0.000 0.467 237 D N 1.182 121.571 120.400 -0.018 0.000 2.204 237 D HA -0.288 4.352 4.640 -0.001 0.000 0.189 237 D C 1.460 177.817 176.300 0.096 0.000 1.006 237 D CA 1.951 55.962 54.000 0.018 0.000 0.855 237 D CB 0.069 40.857 40.800 -0.020 0.000 0.946 237 D HN 0.642 nan 8.370 nan 0.000 0.448 238 E N 0.586 120.820 120.200 0.057 0.000 2.038 238 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 238 E C 2.064 178.721 176.600 0.095 0.000 1.000 238 E CA 1.300 57.747 56.400 0.078 0.000 0.803 238 E CB 0.029 29.749 29.700 0.033 0.000 0.750 238 E HN 0.113 nan 8.360 nan 0.000 0.448 239 K N -0.608 119.820 120.400 0.048 0.000 2.097 239 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 239 K C 2.182 178.784 176.600 0.003 0.000 1.049 239 K CA 1.388 57.678 56.287 0.005 0.000 0.933 239 K CB -0.291 32.191 32.500 -0.032 0.000 0.717 239 K HN 0.218 nan 8.250 nan 0.000 0.442 240 Y N 0.183 120.439 120.300 -0.074 0.000 2.145 240 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 240 Y C 2.114 177.987 175.900 -0.046 0.000 1.145 240 Y CA 2.011 60.058 58.100 -0.088 0.000 1.148 240 Y CB -0.525 37.886 38.460 -0.083 0.000 0.981 240 Y HN 0.187 nan 8.280 nan 0.000 0.507 241 Y N 0.819 121.202 120.300 0.139 0.000 2.224 241 Y HA -0.284 4.266 4.550 -0.001 0.000 0.289 241 Y C 2.407 178.248 175.900 -0.098 0.000 1.146 241 Y CA 2.047 60.169 58.100 0.037 0.000 1.182 241 Y CB -0.345 38.135 38.460 0.034 0.000 0.983 241 Y HN 0.241 nan 8.280 nan 0.000 0.524 242 Q N 0.168 119.891 119.800 -0.128 0.000 2.061 242 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 242 Q C 2.272 178.089 176.000 -0.305 0.000 0.984 242 Q CA 2.334 58.010 55.803 -0.212 0.000 0.846 242 Q CB -0.225 28.462 28.738 -0.085 0.000 0.902 242 Q HN 0.575 nan 8.270 nan 0.000 0.421 243 I N -0.169 120.227 120.570 -0.290 0.000 2.142 243 I HA -0.344 3.826 4.170 -0.001 0.000 0.240 243 I C 2.689 178.583 176.117 -0.372 0.000 1.078 243 I CA 0.758 61.870 61.300 -0.315 0.000 1.343 243 I CB -0.465 37.320 38.000 -0.358 0.000 1.046 243 I HN 0.391 nan 8.210 nan 0.000 0.405 244 C N 0.969 119.990 119.300 -0.465 0.000 2.413 244 C HA -0.212 4.248 4.460 -0.001 0.000 0.276 244 C C 2.875 177.585 174.990 -0.466 0.000 1.236 244 C CA 1.604 60.373 59.018 -0.414 0.000 1.735 244 C CB -0.996 26.543 27.740 -0.335 0.000 2.031 244 C HN 0.510 nan 8.230 nan 0.000 0.474 245 E N -0.303 119.445 120.200 -0.752 0.000 2.051 245 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 245 E C 2.333 178.622 176.600 -0.520 0.000 0.991 245 E CA 1.364 57.202 56.400 -0.936 0.000 0.799 245 E CB -0.318 28.653 29.700 -1.215 0.000 0.748 245 E HN 0.665 nan 8.360 nan 0.000 0.449 246 S N -0.288 115.191 115.700 -0.369 0.000 2.359 246 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 246 S C 2.061 176.584 174.600 -0.129 0.000 1.035 246 S CA 1.462 59.540 58.200 -0.203 0.000 1.018 246 S CB -0.207 62.888 63.200 -0.174 0.000 0.876 246 S HN 0.188 nan 8.310 nan 0.000 0.448 247 V N 1.892 121.719 119.914 -0.144 0.000 2.307 247 V HA -0.070 4.050 4.120 -0.001 0.000 0.245 247 V C 2.418 178.521 176.094 0.014 0.000 1.045 247 V CA 1.661 63.917 62.300 -0.074 0.000 1.024 247 V CB -0.633 31.132 31.823 -0.097 0.000 0.651 247 V HN 0.476 nan 8.190 nan 0.000 0.449 248 L N -0.077 121.164 121.223 0.031 0.000 2.141 248 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 248 L C 2.557 179.694 176.870 0.445 0.000 1.094 248 L CA 1.760 56.765 54.840 0.275 0.000 0.763 248 L CB -0.568 41.669 42.059 0.296 0.000 0.908 248 L HN 0.359 nan 8.230 nan 0.000 0.437 249 K N 0.139 120.709 120.400 0.285 0.000 2.026 249 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 249 K C 2.035 178.790 176.600 0.258 0.000 1.048 249 K CA 1.309 57.809 56.287 0.356 0.000 0.929 249 K CB 0.112 32.729 32.500 0.196 0.000 0.713 249 K HN 0.153 nan 8.250 nan 0.000 0.439 250 E N 0.502 120.784 120.200 0.137 0.000 2.051 250 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 250 E C 2.191 178.842 176.600 0.085 0.000 0.991 250 E CA 1.130 57.578 56.400 0.079 0.000 0.799 250 E CB -0.371 29.338 29.700 0.016 0.000 0.748 250 E HN 0.167 nan 8.360 nan 0.000 0.449 251 V N 1.050 121.030 119.914 0.110 0.000 2.287 251 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 251 V C 2.259 178.427 176.094 0.122 0.000 1.053 251 V CA 1.952 64.310 62.300 0.096 0.000 1.027 251 V CB -0.699 31.189 31.823 0.108 0.000 0.646 251 V HN 0.221 nan 8.190 nan 0.000 0.447 252 Y N 0.736 121.044 120.300 0.014 0.000 2.081 252 Y HA -0.343 4.207 4.550 -0.001 0.000 0.280 252 Y C 2.783 178.610 175.900 -0.121 0.000 1.163 252 Y CA 2.429 60.410 58.100 -0.199 0.000 1.135 252 Y CB -0.436 37.837 38.460 -0.311 0.000 0.970 252 Y HN 0.281 nan 8.280 nan 0.000 0.498 253 Q N -0.507 119.295 119.800 0.004 0.000 2.096 253 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 253 Q C 2.259 178.197 176.000 -0.104 0.000 0.982 253 Q CA 1.817 57.583 55.803 -0.061 0.000 0.850 253 Q CB -0.347 28.423 28.738 0.053 0.000 0.901 253 Q HN 0.593 nan 8.270 nan 0.000 0.422 254 A N -0.748 122.047 122.820 -0.042 0.000 1.935 254 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 254 A C 1.600 179.199 177.584 0.024 0.000 1.178 254 A CA 0.639 52.663 52.037 -0.022 0.000 0.640 254 A CB -0.376 18.614 19.000 -0.018 0.000 0.825 254 A HN 0.540 nan 8.150 nan 0.000 0.447 255 F N 0.307 120.164 119.950 -0.155 0.000 2.582 255 F HA 0.201 4.728 4.527 -0.001 0.000 0.290 255 F C 0.770 176.451 175.800 -0.198 0.000 1.115 255 F CA 0.394 58.323 58.000 -0.118 0.000 1.445 255 F CB -0.160 38.797 39.000 -0.073 0.000 1.126 255 F HN 0.440 nan 8.300 nan 0.000 0.574 256 N N 1.684 120.141 118.700 -0.406 0.000 2.669 256 N HA -0.147 4.593 4.740 -0.001 0.000 0.266 256 N C -2.520 172.659 175.510 -0.551 0.000 1.024 256 N CA -0.077 52.592 53.050 -0.635 0.000 0.766 256 N CB -0.541 37.658 38.487 -0.481 0.000 0.898 256 N HN 0.097 nan 8.380 nan 0.000 0.548 257 P HA 0.011 nan 4.420 nan 0.000 0.269 257 P C -0.051 177.156 177.300 -0.154 0.000 1.215 257 P CA -0.030 62.947 63.100 -0.205 0.000 0.780 257 P CB 0.782 32.521 31.700 0.065 0.000 0.898 258 K N -0.114 120.239 120.400 -0.078 0.000 2.360 258 K HA 0.426 4.745 4.320 -0.001 0.000 0.196 258 K C 0.610 177.146 176.600 -0.107 0.000 1.049 258 K CA 0.088 56.384 56.287 0.014 0.000 1.049 258 K CB 0.683 33.284 32.500 0.168 0.000 0.881 258 K HN 0.622 nan 8.250 nan 0.000 0.542 259 A N 0.249 122.944 122.820 -0.208 0.000 2.606 259 A HA 0.663 4.983 4.320 -0.001 0.000 0.293 259 A C -1.398 176.108 177.584 -0.130 0.000 1.082 259 A CA -0.587 51.199 52.037 -0.419 0.000 0.685 259 A CB 1.683 20.092 19.000 -0.985 0.000 1.284 259 A HN -0.147 nan 8.150 nan 0.000 0.408 260 V N 0.707 120.569 119.914 -0.087 0.000 2.760 260 V HA 0.577 4.696 4.120 -0.001 0.000 0.309 260 V C -0.773 175.328 176.094 0.012 0.000 1.077 260 V CA -0.608 61.717 62.300 0.043 0.000 0.910 260 V CB 1.834 33.761 31.823 0.172 0.000 1.008 260 V HN 0.775 nan 8.190 nan 0.000 0.424 261 V N 5.518 125.467 119.914 0.058 0.000 2.384 261 V HA 0.523 4.642 4.120 -0.001 0.000 0.287 261 V C -0.622 175.474 176.094 0.003 0.000 1.020 261 V CA -0.508 61.835 62.300 0.072 0.000 0.850 261 V CB 1.585 33.535 31.823 0.211 0.000 0.987 261 V HN 0.649 nan 8.190 nan 0.000 0.436 262 L N 4.842 126.034 121.223 -0.051 0.000 2.319 262 L HA 0.537 4.877 4.340 -0.001 0.000 0.281 262 L C -0.317 176.486 176.870 -0.112 0.000 1.005 262 L CA 0.150 54.924 54.840 -0.110 0.000 0.828 262 L CB 1.608 43.633 42.059 -0.058 0.000 1.227 262 L HN 0.661 nan 8.230 nan 0.000 0.415 263 Q N 5.245 124.950 119.800 -0.158 0.000 2.278 263 Q HA 0.395 4.735 4.340 -0.001 0.000 0.257 263 Q C -1.188 174.809 176.000 -0.006 0.000 0.928 263 Q CA -0.322 55.430 55.803 -0.084 0.000 0.932 263 Q CB 1.353 30.059 28.738 -0.053 0.000 1.221 263 Q HN 0.828 nan 8.270 nan 0.000 0.434 264 L N 3.569 124.816 121.223 0.040 0.000 2.999 264 L HA 0.358 4.697 4.340 -0.001 0.000 0.263 264 L C 0.773 177.835 176.870 0.320 0.000 1.320 264 L CA -0.725 54.224 54.840 0.181 0.000 0.913 264 L CB 0.947 43.156 42.059 0.250 0.000 1.296 264 L HN 0.645 nan 8.230 nan 0.000 0.546 265 G N 0.295 109.226 108.800 0.218 0.000 2.225 265 G HA2 0.192 4.151 3.960 -0.001 0.000 0.245 265 G HA3 0.192 4.151 3.960 -0.001 0.000 0.245 265 G C 0.889 175.949 174.900 0.266 0.000 1.249 265 G CA 0.299 45.560 45.100 0.269 0.000 0.919 265 G HN 0.554 nan 8.290 nan 0.000 0.486 266 A N 2.326 125.265 122.820 0.199 0.000 2.327 266 A HA 0.164 4.484 4.320 -0.001 0.000 0.228 266 A C 1.540 179.083 177.584 -0.068 0.000 1.275 266 A CA 0.734 52.745 52.037 -0.042 0.000 0.875 266 A CB -0.001 18.731 19.000 -0.446 0.000 0.925 266 A HN 0.646 nan 8.150 nan 0.000 0.493 267 D N -0.676 119.744 120.400 0.033 0.000 2.324 267 D HA -0.084 4.556 4.640 -0.001 0.000 0.235 267 D C 1.199 177.542 176.300 0.073 0.000 1.095 267 D CA 1.144 55.209 54.000 0.108 0.000 0.871 267 D CB -0.838 40.176 40.800 0.357 0.000 0.906 267 D HN 0.382 nan 8.370 nan 0.000 0.522 268 T N -2.782 111.801 114.554 0.049 0.000 3.022 268 T HA 0.162 4.511 4.350 -0.001 0.000 0.250 268 T C 0.928 175.672 174.700 0.073 0.000 1.060 268 T CA -0.439 61.705 62.100 0.075 0.000 1.013 268 T CB 0.112 69.078 68.868 0.164 0.000 0.982 268 T HN -0.050 nan 8.240 nan 0.000 0.508 269 I N 2.958 123.531 120.570 0.005 0.000 2.496 269 I HA 0.428 4.597 4.170 -0.001 0.000 0.285 269 I C 1.179 177.283 176.117 -0.021 0.000 1.080 269 I CA -1.265 60.014 61.300 -0.034 0.000 1.404 269 I CB -0.177 37.767 38.000 -0.092 0.000 1.403 269 I HN 0.298 nan 8.210 nan 0.000 0.539 270 A N 4.634 127.440 122.820 -0.024 0.000 2.561 270 A HA 0.390 4.710 4.320 -0.001 0.000 0.234 270 A C 1.301 178.864 177.584 -0.036 0.000 1.055 270 A CA 0.752 52.778 52.037 -0.018 0.000 0.756 270 A CB -0.296 18.686 19.000 -0.029 0.000 0.986 270 A HN 1.397 nan 8.150 nan 0.000 0.505 271 G N 0.944 109.730 108.800 -0.023 0.000 2.232 271 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.226 271 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.226 271 G C 0.151 175.037 174.900 -0.023 0.000 0.996 271 G CA 0.310 45.388 45.100 -0.037 0.000 0.626 271 G HN 1.032 nan 8.290 nan 0.000 0.509 272 D N 1.842 122.242 120.400 -0.000 0.000 2.389 272 D HA 0.254 4.894 4.640 -0.001 0.000 0.247 272 D C -0.191 176.150 176.300 0.068 0.000 1.128 272 D CA -0.780 53.245 54.000 0.042 0.000 0.884 272 D CB 1.667 42.514 40.800 0.080 0.000 1.194 272 D HN 0.163 nan 8.370 nan 0.000 0.441 273 P HA -0.146 nan 4.420 nan 0.000 0.221 273 P C 1.470 178.824 177.300 0.090 0.000 1.145 273 P CA 0.907 64.052 63.100 0.074 0.000 0.795 273 P CB 0.150 31.894 31.700 0.072 0.000 0.775 274 M N -1.258 118.421 119.600 0.132 0.000 2.557 274 M HA -0.009 4.470 4.480 -0.001 0.000 0.259 274 M C 1.139 177.505 176.300 0.110 0.000 1.086 274 M CA 0.435 55.824 55.300 0.148 0.000 1.096 274 M CB -1.128 31.606 32.600 0.223 0.000 1.424 274 M HN -0.039 nan 8.290 nan 0.000 0.488 275 C N 1.933 121.281 119.300 0.080 0.000 3.592 275 C HA -0.214 4.246 4.460 -0.001 0.000 0.281 275 C C 1.453 176.470 174.990 0.044 0.000 1.400 275 C CA 0.583 59.634 59.018 0.055 0.000 2.104 275 C CB -1.832 25.934 27.740 0.045 0.000 1.369 275 C HN 0.671 nan 8.230 nan 0.000 0.597 276 S N -0.544 115.174 115.700 0.031 0.000 2.826 276 S HA 0.385 4.854 4.470 -0.001 0.000 0.193 276 S C 0.561 175.282 174.600 0.202 0.000 0.838 276 S CA 0.162 58.365 58.200 0.006 0.000 0.844 276 S CB -0.128 62.933 63.200 -0.233 0.000 0.816 276 S HN 0.647 nan 8.310 nan 0.000 0.626 277 F N 2.058 121.983 119.950 -0.043 0.000 2.399 277 F HA 0.303 4.829 4.527 -0.001 0.000 0.313 277 F C 0.954 176.733 175.800 -0.035 0.000 1.202 277 F CA -0.412 57.570 58.000 -0.031 0.000 1.192 277 F CB 0.371 39.358 39.000 -0.022 0.000 1.256 277 F HN 0.179 nan 8.300 nan 0.000 0.558 278 N N 1.535 120.314 118.700 0.132 0.000 2.642 278 N HA 0.159 4.898 4.740 -0.001 0.000 0.308 278 N C -1.001 174.501 175.510 -0.013 0.000 1.914 278 N CA -0.151 52.922 53.050 0.039 0.000 0.893 278 N CB 0.157 38.651 38.487 0.012 0.000 1.322 278 N HN 0.319 nan 8.380 nan 0.000 0.490 279 M N 0.071 119.660 119.600 -0.018 0.000 2.368 279 M HA 0.400 4.879 4.480 -0.001 0.000 0.311 279 M C 0.752 177.000 176.300 -0.087 0.000 1.168 279 M CA -0.326 54.920 55.300 -0.089 0.000 1.044 279 M CB 0.990 33.493 32.600 -0.163 0.000 1.506 279 M HN 0.316 nan 8.290 nan 0.000 0.475 280 T N -2.534 111.955 114.554 -0.109 0.000 2.916 280 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 280 T C -2.430 172.185 174.700 -0.142 0.000 1.055 280 T CA -1.784 60.239 62.100 -0.129 0.000 1.009 280 T CB 2.033 70.816 68.868 -0.142 0.000 1.118 280 T HN 0.268 nan 8.240 nan 0.000 0.497 281 P HA -0.094 nan 4.420 nan 0.000 0.218 281 P C 1.674 178.907 177.300 -0.112 0.000 1.146 281 P CA 0.561 63.576 63.100 -0.141 0.000 0.813 281 P CB -0.081 31.473 31.700 -0.242 0.000 0.778 282 V N -0.289 119.450 119.914 -0.292 0.000 2.343 282 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 282 V C 2.572 178.671 176.094 0.007 0.000 1.051 282 V CA 2.500 64.724 62.300 -0.127 0.000 1.036 282 V CB -1.844 29.868 31.823 -0.185 0.000 0.654 282 V HN 0.185 nan 8.190 nan 0.000 0.451 283 G N 0.251 109.029 108.800 -0.037 0.000 2.421 283 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 283 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 283 G C 1.454 176.394 174.900 0.066 0.000 1.171 283 G CA 0.846 45.945 45.100 -0.002 0.000 0.775 283 G HN 0.381 nan 8.290 nan 0.000 0.543 284 I N 2.052 122.646 120.570 0.040 0.000 2.361 284 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 284 I C 2.998 179.214 176.117 0.166 0.000 1.133 284 I CA 1.177 62.539 61.300 0.103 0.000 1.413 284 I CB -1.574 36.483 38.000 0.095 0.000 1.073 284 I HN 0.227 nan 8.210 nan 0.000 0.424 285 G N 1.155 110.071 108.800 0.193 0.000 2.440 285 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 285 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 285 G C 1.803 176.762 174.900 0.098 0.000 1.154 285 G CA 0.462 45.677 45.100 0.192 0.000 0.767 285 G HN 0.353 nan 8.290 nan 0.000 0.552 286 K N -0.358 120.071 120.400 0.048 0.000 2.097 286 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 286 K C 2.638 179.357 176.600 0.200 0.000 1.049 286 K CA 1.169 57.413 56.287 -0.072 0.000 0.933 286 K CB -0.371 31.807 32.500 -0.536 0.000 0.717 286 K HN 0.352 nan 8.250 nan 0.000 0.442 287 C N 0.802 120.296 119.300 0.324 0.000 2.432 287 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 287 C C 2.553 177.635 174.990 0.153 0.000 1.249 287 C CA 0.198 59.401 59.018 0.309 0.000 1.725 287 C CB -0.801 27.104 27.740 0.276 0.000 2.028 287 C HN 0.461 nan 8.230 nan 0.000 0.477 288 L N 1.770 123.060 121.223 0.111 0.000 1.989 288 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 288 L C 2.417 179.272 176.870 -0.025 0.000 1.071 288 L CA 1.949 56.810 54.840 0.036 0.000 0.749 288 L CB -0.837 41.257 42.059 0.059 0.000 0.890 288 L HN 0.288 nan 8.230 nan 0.000 0.431 289 K N -1.660 118.740 120.400 -0.000 0.000 2.063 289 K HA -0.266 4.054 4.320 -0.001 0.000 0.208 289 K C 2.180 178.721 176.600 -0.097 0.000 1.048 289 K CA 2.038 58.300 56.287 -0.043 0.000 0.928 289 K CB -0.582 31.906 32.500 -0.021 0.000 0.713 289 K HN 0.386 nan 8.250 nan 0.000 0.442 290 Y N 1.452 121.655 120.300 -0.163 0.000 2.224 290 Y HA -0.170 4.379 4.550 -0.001 0.000 0.289 290 Y C 1.824 177.264 175.900 -0.768 0.000 1.146 290 Y CA 1.288 59.203 58.100 -0.310 0.000 1.182 290 Y CB 0.010 38.369 38.460 -0.168 0.000 0.983 290 Y HN -0.020 nan 8.280 nan 0.000 0.524 291 I N -0.838 119.343 120.570 -0.649 0.000 2.406 291 I HA -0.272 3.897 4.170 -0.001 0.000 0.249 291 I C 2.069 177.820 176.117 -0.609 0.000 1.122 291 I CA 0.873 61.559 61.300 -1.022 0.000 1.431 291 I CB -0.296 37.427 38.000 -0.463 0.000 1.087 291 I HN 0.204 nan 8.210 nan 0.000 0.424 292 L N 0.637 121.659 121.223 -0.336 0.000 2.141 292 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 292 L C 2.518 179.280 176.870 -0.179 0.000 1.094 292 L CA 1.121 55.854 54.840 -0.179 0.000 0.763 292 L CB -0.576 41.411 42.059 -0.119 0.000 0.908 292 L HN 0.383 nan 8.230 nan 0.000 0.437 293 Q N -1.180 118.440 119.800 -0.300 0.000 2.500 293 Q HA -0.183 4.157 4.340 -0.001 0.000 0.213 293 Q C 1.535 177.451 176.000 -0.140 0.000 0.974 293 Q CA 1.014 56.678 55.803 -0.231 0.000 0.918 293 Q CB -0.364 28.199 28.738 -0.291 0.000 0.980 293 Q HN 0.387 nan 8.270 nan 0.000 0.505 294 W N 1.011 122.157 121.300 -0.256 0.000 2.678 294 W HA 0.125 4.785 4.660 -0.001 0.000 0.256 294 W C 0.252 176.711 176.519 -0.100 0.000 1.280 294 W CA 0.555 57.745 57.345 -0.259 0.000 1.345 294 W CB -0.134 29.154 29.460 -0.286 0.000 1.118 294 W HN 0.323 nan 8.180 nan 0.000 0.629 295 Q N -0.773 119.104 119.800 0.130 0.000 2.502 295 Q HA -0.202 4.138 4.340 -0.001 0.000 0.273 295 Q C -0.243 175.817 176.000 0.101 0.000 1.127 295 Q CA 0.869 56.723 55.803 0.084 0.000 0.952 295 Q CB -2.406 26.374 28.738 0.069 0.000 1.333 295 Q HN 0.309 nan 8.270 nan 0.000 0.494 296 L N -0.569 120.729 121.223 0.126 0.000 2.332 296 L HA 0.748 5.088 4.340 -0.001 0.000 0.269 296 L C 0.806 177.684 176.870 0.014 0.000 1.016 296 L CA -0.745 54.144 54.840 0.082 0.000 0.809 296 L CB 1.012 43.138 42.059 0.111 0.000 1.280 296 L HN 0.156 nan 8.230 nan 0.000 0.447 297 A N 0.749 123.525 122.820 -0.073 0.000 2.522 297 A HA 0.401 4.721 4.320 -0.001 0.000 0.256 297 A C -0.124 177.377 177.584 -0.139 0.000 1.086 297 A CA 0.293 52.254 52.037 -0.126 0.000 0.763 297 A CB -0.444 18.380 19.000 -0.293 0.000 1.024 297 A HN 0.636 nan 8.150 nan 0.000 0.502 298 T N 3.724 118.232 114.554 -0.077 0.000 2.840 298 T HA 0.427 4.777 4.350 -0.001 0.000 0.287 298 T C -0.791 173.860 174.700 -0.082 0.000 0.991 298 T CA -0.320 61.742 62.100 -0.064 0.000 0.964 298 T CB 1.007 69.855 68.868 -0.033 0.000 0.954 298 T HN 0.537 nan 8.240 nan 0.000 0.438 299 L N 5.753 126.927 121.223 -0.082 0.000 2.262 299 L HA 0.511 4.851 4.340 -0.001 0.000 0.288 299 L C -0.790 176.003 176.870 -0.129 0.000 1.035 299 L CA -0.799 53.984 54.840 -0.096 0.000 0.820 299 L CB -0.032 41.991 42.059 -0.060 0.000 1.204 299 L HN 0.517 nan 8.230 nan 0.000 0.424 300 I N 6.644 127.081 120.570 -0.221 0.000 2.342 300 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 300 I C 0.029 175.888 176.117 -0.430 0.000 1.010 300 I CA -0.193 60.904 61.300 -0.337 0.000 1.308 300 I CB 0.955 38.656 38.000 -0.499 0.000 1.400 300 I HN 0.546 nan 8.210 nan 0.000 0.488 301 L N 4.730 125.758 121.223 -0.326 0.000 2.333 301 L HA 0.690 5.030 4.340 -0.001 0.000 0.263 301 L C 0.864 177.563 176.870 -0.286 0.000 1.014 301 L CA -0.604 54.060 54.840 -0.292 0.000 0.820 301 L CB 2.090 44.058 42.059 -0.152 0.000 1.352 301 L HN 0.647 nan 8.230 nan 0.000 0.421 302 G N -0.658 107.930 108.800 -0.353 0.000 3.137 302 G HA2 0.727 4.686 3.960 -0.001 0.000 0.163 302 G HA3 0.727 4.686 3.960 -0.001 0.000 0.163 302 G C 0.091 174.799 174.900 -0.321 0.000 1.602 302 G CA 0.217 44.951 45.100 -0.610 0.000 1.067 302 G HN 0.962 nan 8.290 nan 0.000 0.568 303 G N -1.881 106.783 108.800 -0.227 0.000 2.350 303 G HA2 0.497 4.456 3.960 -0.001 0.000 0.085 303 G HA3 0.497 4.456 3.960 -0.001 0.000 0.085 303 G C 0.451 175.220 174.900 -0.219 0.000 1.159 303 G CA 0.328 45.117 45.100 -0.517 0.000 1.146 303 G HN 1.406 nan 8.290 nan 0.000 0.449 304 G N -0.773 108.004 108.800 -0.038 0.000 2.684 304 G HA2 0.656 4.616 3.960 -0.001 0.000 0.255 304 G HA3 0.656 4.616 3.960 -0.001 0.000 0.255 304 G C 0.615 175.369 174.900 -0.242 0.000 1.219 304 G CA 0.698 45.814 45.100 0.026 0.000 0.901 304 G HN 2.210 nan 8.290 nan 0.000 0.548 305 G N -1.563 106.731 108.800 -0.843 0.000 2.308 305 G HA2 0.135 4.094 3.960 -0.001 0.000 0.182 305 G HA3 0.135 4.094 3.960 -0.001 0.000 0.182 305 G C -0.490 173.871 174.900 -0.897 0.000 1.488 305 G CA -0.548 44.157 45.100 -0.658 0.000 1.144 305 G HN 0.626 nan 8.290 nan 0.000 0.608 306 Y N 0.918 121.212 120.300 -0.011 0.000 2.485 306 Y HA 0.347 4.897 4.550 -0.000 0.000 0.260 306 Y C 1.265 177.122 175.900 -0.072 0.000 1.173 306 Y CA -0.586 57.501 58.100 -0.021 0.000 1.252 306 Y CB 0.916 39.397 38.460 0.035 0.000 1.123 306 Y HN 0.466 nan 8.280 nan 0.000 0.524 307 N N 1.633 120.283 118.700 -0.084 0.000 2.621 307 N HA 0.168 4.907 4.740 -0.001 0.000 0.237 307 N C 0.691 176.072 175.510 -0.215 0.000 0.997 307 N CA 0.061 53.041 53.050 -0.117 0.000 0.918 307 N CB 0.585 39.003 38.487 -0.115 0.000 1.122 307 N HN 0.297 nan 8.380 nan 0.000 0.510 308 L N 2.148 123.244 121.223 -0.212 0.000 1.990 308 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 308 L C 2.353 179.041 176.870 -0.303 0.000 1.072 308 L CA 1.928 56.611 54.840 -0.262 0.000 0.755 308 L CB -0.824 41.096 42.059 -0.230 0.000 0.889 308 L HN 0.489 nan 8.230 nan 0.000 0.432 309 A N 0.214 122.825 122.820 -0.349 0.000 1.908 309 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 309 A C 2.055 179.486 177.584 -0.254 0.000 1.181 309 A CA 2.143 53.895 52.037 -0.475 0.000 0.627 309 A CB -0.634 17.885 19.000 -0.802 0.000 0.818 309 A HN 0.448 nan 8.150 nan 0.000 0.445 310 N N -0.437 118.114 118.700 -0.249 0.000 2.244 310 N HA -0.079 4.661 4.740 -0.001 0.000 0.183 310 N C 1.688 177.014 175.510 -0.308 0.000 1.016 310 N CA 1.775 54.700 53.050 -0.209 0.000 0.866 310 N CB -0.651 37.722 38.487 -0.190 0.000 0.980 310 N HN 0.502 nan 8.380 nan 0.000 0.430 311 T N 0.330 114.621 114.554 -0.439 0.000 2.777 311 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 311 T C 1.915 176.145 174.700 -0.784 0.000 1.040 311 T CA 1.277 62.900 62.100 -0.794 0.000 1.141 311 T CB -0.310 68.016 68.868 -0.904 0.000 0.868 311 T HN 0.309 nan 8.240 nan 0.000 0.444 312 A N 1.759 124.338 122.820 -0.402 0.000 1.898 312 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 312 A C 2.378 179.904 177.584 -0.097 0.000 1.181 312 A CA 1.280 53.213 52.037 -0.174 0.000 0.620 312 A CB -0.482 18.546 19.000 0.046 0.000 0.819 312 A HN 0.372 nan 8.150 nan 0.000 0.442 313 R N -1.142 119.341 120.500 -0.028 0.000 2.083 313 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 313 R C 2.436 178.692 176.300 -0.073 0.000 1.137 313 R CA 1.644 57.745 56.100 0.001 0.000 0.951 313 R CB -0.966 29.348 30.300 0.023 0.000 0.851 313 R HN 0.670 nan 8.270 nan 0.000 0.434 314 C N -0.097 119.095 119.300 -0.179 0.000 2.436 314 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 314 C C 2.344 177.330 174.990 -0.006 0.000 1.241 314 C CA 0.420 59.364 59.018 -0.124 0.000 1.721 314 C CB -1.061 26.528 27.740 -0.250 0.000 2.043 314 C HN 0.621 nan 8.230 nan 0.000 0.472 315 W N 0.754 121.820 121.300 -0.391 0.000 2.425 315 W HA 0.055 4.714 4.660 -0.001 0.000 0.277 315 W C 2.598 178.841 176.519 -0.459 0.000 1.231 315 W CA 1.289 58.143 57.345 -0.819 0.000 1.248 315 W CB -1.834 26.656 29.460 -1.616 0.000 1.117 315 W HN 0.331 nan 8.180 nan 0.000 0.568 316 T N -0.137 114.380 114.554 -0.061 0.000 2.737 316 T HA -0.256 4.093 4.350 -0.001 0.000 0.265 316 T C 1.527 176.198 174.700 -0.049 0.000 1.038 316 T CA 1.677 63.753 62.100 -0.039 0.000 1.144 316 T CB -0.749 68.070 68.868 -0.082 0.000 0.866 316 T HN 0.133 nan 8.240 nan 0.000 0.434 317 Y N 1.818 122.034 120.300 -0.140 0.000 2.165 317 Y HA -0.079 4.470 4.550 -0.001 0.000 0.286 317 Y C 1.943 177.828 175.900 -0.024 0.000 1.155 317 Y CA 1.176 59.202 58.100 -0.123 0.000 1.164 317 Y CB -0.549 37.849 38.460 -0.104 0.000 0.978 317 Y HN 0.132 nan 8.280 nan 0.000 0.513 318 L N -0.884 120.345 121.223 0.010 0.000 2.141 318 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 318 L C 2.266 179.191 176.870 0.091 0.000 1.094 318 L CA 1.621 56.482 54.840 0.034 0.000 0.763 318 L CB -0.819 41.414 42.059 0.289 0.000 0.908 318 L HN 0.217 nan 8.230 nan 0.000 0.437 319 T N -0.358 114.312 114.554 0.192 0.000 2.821 319 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 319 T C 1.871 176.577 174.700 0.010 0.000 1.046 319 T CA 1.280 63.512 62.100 0.219 0.000 1.139 319 T CB -0.409 68.639 68.868 0.300 0.000 0.871 319 T HN 0.549 nan 8.240 nan 0.000 0.454 320 G N 1.032 109.766 108.800 -0.111 0.000 2.418 320 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 320 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 320 G C 1.690 176.468 174.900 -0.203 0.000 1.158 320 G CA 0.744 45.738 45.100 -0.177 0.000 0.771 320 G HN 0.426 nan 8.290 nan 0.000 0.545 321 V N 1.182 120.916 119.914 -0.301 0.000 2.343 321 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 321 V C 2.780 178.800 176.094 -0.122 0.000 1.051 321 V CA 1.491 63.639 62.300 -0.252 0.000 1.036 321 V CB -0.339 31.308 31.823 -0.292 0.000 0.654 321 V HN 0.407 nan 8.190 nan 0.000 0.451 322 I N -0.519 120.008 120.570 -0.073 0.000 2.286 322 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 322 I C 1.984 178.076 176.117 -0.042 0.000 1.115 322 I CA 1.564 62.840 61.300 -0.040 0.000 1.392 322 I CB -0.184 37.812 38.000 -0.005 0.000 1.065 322 I HN 0.262 nan 8.210 nan 0.000 0.418 323 L N 0.397 121.592 121.223 -0.047 0.000 2.591 323 L HA 0.177 4.517 4.340 -0.001 0.000 0.228 323 L C 1.498 178.338 176.870 -0.051 0.000 1.133 323 L CA 0.382 55.197 54.840 -0.042 0.000 0.880 323 L CB -0.391 41.645 42.059 -0.039 0.000 1.033 323 L HN 0.465 nan 8.230 nan 0.000 0.450 324 G N 0.409 109.169 108.800 -0.067 0.000 2.203 324 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.263 324 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.263 324 G C 0.263 175.127 174.900 -0.060 0.000 1.012 324 G CA 0.236 45.298 45.100 -0.063 0.000 0.749 324 G HN 0.208 nan 8.290 nan 0.000 0.512 325 K N 0.349 120.705 120.400 -0.073 0.000 2.166 325 K HA 0.683 5.003 4.320 -0.001 0.000 0.245 325 K C 0.377 176.933 176.600 -0.074 0.000 0.967 325 K CA 0.068 56.320 56.287 -0.059 0.000 0.863 325 K CB 1.524 33.995 32.500 -0.049 0.000 1.107 325 K HN 0.400 nan 8.250 nan 0.000 0.436 326 T N -0.298 114.233 114.554 -0.039 0.000 2.791 326 T HA 0.440 4.790 4.350 -0.001 0.000 0.288 326 T C 0.016 174.716 174.700 -0.001 0.000 0.999 326 T CA -0.925 61.164 62.100 -0.019 0.000 0.952 326 T CB 0.434 69.306 68.868 0.008 0.000 0.938 326 T HN 0.086 nan 8.240 nan 0.000 0.444 327 L N 2.717 123.926 121.223 -0.022 0.000 2.436 327 L HA 0.474 4.813 4.340 -0.001 0.000 0.265 327 L C 1.090 178.018 176.870 0.096 0.000 1.168 327 L CA 0.059 54.887 54.840 -0.020 0.000 0.815 327 L CB 0.975 42.837 42.059 -0.328 0.000 1.109 327 L HN 0.873 nan 8.230 nan 0.000 0.462 328 S N 0.328 116.173 115.700 0.241 0.000 2.562 328 S HA 0.011 4.480 4.470 -0.001 0.000 0.281 328 S C 1.418 176.152 174.600 0.223 0.000 1.333 328 S CA 0.185 58.512 58.200 0.212 0.000 1.052 328 S CB 0.584 63.902 63.200 0.197 0.000 0.884 328 S HN 0.693 nan 8.310 nan 0.000 0.506 329 S N 2.699 118.479 115.700 0.134 0.000 2.402 329 S HA -0.033 4.437 4.470 -0.001 0.000 0.229 329 S C 0.268 174.949 174.600 0.135 0.000 1.021 329 S CA 0.952 59.219 58.200 0.111 0.000 0.974 329 S CB -0.390 62.852 63.200 0.069 0.000 0.800 329 S HN 0.813 nan 8.310 nan 0.000 0.484 330 E N 1.673 121.951 120.200 0.130 0.000 2.290 330 E HA 0.220 4.569 4.350 -0.001 0.000 0.277 330 E C -0.377 176.294 176.600 0.118 0.000 1.035 330 E CA -0.167 56.307 56.400 0.125 0.000 0.873 330 E CB 0.443 30.198 29.700 0.093 0.000 1.029 330 E HN 0.217 nan 8.360 nan 0.000 0.419 331 I N 6.566 127.215 120.570 0.133 0.000 2.578 331 I HA 0.043 4.213 4.170 -0.001 0.000 0.286 331 I C -1.793 174.378 176.117 0.090 0.000 1.126 331 I CA -2.019 59.310 61.300 0.049 0.000 1.380 331 I CB -0.396 37.592 38.000 -0.020 0.000 1.408 331 I HN 0.304 nan 8.210 nan 0.000 0.532 332 P HA 0.018 nan 4.420 nan 0.000 0.269 332 P C -0.402 176.980 177.300 0.137 0.000 1.209 332 P CA -0.311 62.715 63.100 -0.125 0.000 0.776 332 P CB 0.826 32.291 31.700 -0.392 0.000 0.876 333 D N 2.044 122.428 120.400 -0.026 0.000 2.455 333 D HA 0.078 4.717 4.640 -0.001 0.000 0.241 333 D C 0.212 176.566 176.300 0.089 0.000 1.138 333 D CA 0.837 54.745 54.000 -0.153 0.000 0.877 333 D CB 0.249 40.771 40.800 -0.463 0.000 1.187 333 D HN 0.500 nan 8.370 nan 0.000 0.451 334 H N 0.728 119.799 119.070 0.003 0.000 2.883 334 H HA 0.170 4.725 4.556 -0.001 0.000 0.277 334 H C 0.503 175.831 175.328 0.001 0.000 1.451 334 H CA -0.614 55.427 56.048 -0.011 0.000 1.157 334 H CB 0.271 30.037 29.762 0.007 0.000 1.851 334 H HN 0.466 nan 8.280 nan 0.000 0.566 335 E N 0.214 120.325 120.200 -0.149 0.000 2.147 335 E HA -0.176 4.174 4.350 -0.001 0.000 0.199 335 E C -0.002 176.209 176.600 -0.648 0.000 1.005 335 E CA 2.114 58.249 56.400 -0.441 0.000 0.810 335 E CB -0.120 29.216 29.700 -0.607 0.000 0.736 335 E HN 0.374 nan 8.360 nan 0.000 0.460 336 F N -0.759 119.016 119.950 -0.292 0.000 2.668 336 F HA 0.208 4.735 4.527 -0.001 0.000 0.301 336 F C 0.963 176.702 175.800 -0.102 0.000 1.106 336 F CA -0.604 57.332 58.000 -0.106 0.000 1.289 336 F CB -0.160 38.942 39.000 0.170 0.000 1.006 336 F HN 0.013 nan 8.300 nan 0.000 0.535 337 F N 1.974 121.671 119.950 -0.422 0.000 2.063 337 F HA -0.373 4.153 4.527 -0.001 0.000 0.298 337 F C 2.723 178.710 175.800 0.312 0.000 1.105 337 F CA 2.461 60.430 58.000 -0.052 0.000 1.215 337 F CB -0.581 38.334 39.000 -0.140 0.000 0.972 337 F HN 0.131 nan 8.300 nan 0.000 0.483 338 T N -1.525 113.211 114.554 0.304 0.000 2.946 338 T HA -0.136 4.213 4.350 -0.001 0.000 0.271 338 T C 1.843 176.611 174.700 0.113 0.000 1.104 338 T CA 0.871 63.125 62.100 0.257 0.000 1.114 338 T CB -0.998 67.992 68.868 0.204 0.000 0.867 338 T HN 0.375 nan 8.240 nan 0.000 0.513 339 A N 0.090 122.960 122.820 0.084 0.000 2.119 339 A HA 0.220 4.539 4.320 -0.001 0.000 0.216 339 A C 1.404 178.724 177.584 -0.439 0.000 1.152 339 A CA 0.282 52.224 52.037 -0.159 0.000 0.708 339 A CB -0.652 18.231 19.000 -0.195 0.000 0.805 339 A HN 0.649 nan 8.150 nan 0.000 0.460 340 Y N 0.038 120.239 120.300 -0.165 0.000 2.493 340 Y HA 0.334 4.884 4.550 -0.000 0.000 0.275 340 Y C 1.647 177.163 175.900 -0.639 0.000 1.183 340 Y CA -0.633 57.309 58.100 -0.262 0.000 1.258 340 Y CB -0.410 37.969 38.460 -0.135 0.000 1.108 340 Y HN 0.245 nan 8.280 nan 0.000 0.521 341 G N 1.513 109.857 108.800 -0.760 0.000 2.606 341 G HA2 0.198 4.157 3.960 -0.001 0.000 0.252 341 G HA3 0.198 4.157 3.960 -0.001 0.000 0.252 341 G C -1.188 173.352 174.900 -0.601 0.000 1.206 341 G CA -0.815 43.523 45.100 -1.270 0.000 0.861 341 G HN 0.099 nan 8.290 nan 0.000 0.561 342 P HA 0.098 nan 4.420 nan 0.000 0.245 342 P C 0.343 177.379 177.300 -0.440 0.000 1.203 342 P CA 0.407 63.227 63.100 -0.468 0.000 0.792 342 P CB 0.737 32.336 31.700 -0.168 0.000 0.997 343 D N -0.520 119.666 120.400 -0.357 0.000 2.194 343 D HA -0.076 4.563 4.640 -0.001 0.000 0.204 343 D C 0.279 176.570 176.300 -0.015 0.000 0.964 343 D CA 0.650 54.574 54.000 -0.127 0.000 0.846 343 D CB -0.470 40.283 40.800 -0.079 0.000 0.962 343 D HN 0.087 nan 8.370 nan 0.000 0.490 344 Y N -0.987 119.296 120.300 -0.027 0.000 3.825 344 Y HA -0.245 4.305 4.550 -0.001 0.000 0.221 344 Y C 0.333 176.237 175.900 0.007 0.000 1.195 344 Y CA -0.015 58.048 58.100 -0.061 0.000 1.699 344 Y CB -2.305 36.093 38.460 -0.103 0.000 1.531 344 Y HN -0.091 nan 8.280 nan 0.000 0.640 345 V N -3.314 116.668 119.914 0.113 0.000 3.096 345 V HA 0.636 4.755 4.120 -0.001 0.000 0.319 345 V C 0.772 176.920 176.094 0.089 0.000 1.103 345 V CA -0.815 61.545 62.300 0.100 0.000 1.016 345 V CB 1.886 33.746 31.823 0.063 0.000 1.090 345 V HN 0.011 nan 8.190 nan 0.000 0.449 346 L N 0.358 121.629 121.223 0.081 0.000 2.162 346 L HA 0.359 4.699 4.340 -0.001 0.000 0.205 346 L C 1.223 178.080 176.870 -0.023 0.000 1.086 346 L CA 1.274 56.145 54.840 0.053 0.000 0.778 346 L CB -0.633 41.462 42.059 0.060 0.000 0.928 346 L HN 0.906 nan 8.230 nan 0.000 0.446 347 E N 0.230 120.403 120.200 -0.045 0.000 2.415 347 E HA 0.251 4.600 4.350 -0.001 0.000 0.262 347 E C -0.533 176.014 176.600 -0.089 0.000 1.038 347 E CA 0.586 56.925 56.400 -0.102 0.000 0.921 347 E CB 0.576 30.226 29.700 -0.084 0.000 0.950 347 E HN 0.208 nan 8.360 nan 0.000 0.438 348 I N 1.518 122.016 120.570 -0.121 0.000 2.509 348 I HA 0.244 4.414 4.170 -0.001 0.000 0.293 348 I C -0.386 175.676 176.117 -0.092 0.000 1.020 348 I CA -0.711 60.529 61.300 -0.100 0.000 1.088 348 I CB 2.126 40.058 38.000 -0.114 0.000 1.267 348 I HN 0.340 nan 8.210 nan 0.000 0.430 349 T N 5.989 120.500 114.554 -0.072 0.000 2.829 349 T HA 0.393 4.742 4.350 -0.001 0.000 0.282 349 T C -2.389 172.279 174.700 -0.053 0.000 0.990 349 T CA -1.232 60.832 62.100 -0.060 0.000 1.028 349 T CB 1.316 70.155 68.868 -0.048 0.000 0.951 349 T HN 0.269 nan 8.240 nan 0.000 0.460 350 P HA 0.239 nan 4.420 nan 0.000 0.269 350 P C -0.441 176.842 177.300 -0.029 0.000 1.209 350 P CA -0.266 62.811 63.100 -0.038 0.000 0.776 350 P CB 0.446 32.124 31.700 -0.036 0.000 0.876 351 S N 0.790 116.477 115.700 -0.021 0.000 2.601 351 S HA 0.100 4.570 4.470 -0.001 0.000 0.271 351 S C 0.153 174.745 174.600 -0.013 0.000 1.305 351 S CA -0.434 57.756 58.200 -0.016 0.000 1.022 351 S CB 0.201 63.396 63.200 -0.008 0.000 0.940 351 S HN 0.435 nan 8.310 nan 0.000 0.525 352 C N 4.249 123.542 119.300 -0.012 0.000 2.756 352 C HA 0.297 4.757 4.460 -0.001 0.000 0.504 352 C C 0.941 175.927 174.990 -0.006 0.000 1.028 352 C CA -0.462 58.550 59.018 -0.010 0.000 1.167 352 C CB -2.397 25.337 27.740 -0.010 0.000 1.444 352 C HN 0.717 nan 8.230 nan 0.000 0.577 353 R N 0.375 120.872 120.500 -0.005 0.000 2.808 353 R HA 0.701 5.041 4.340 -0.001 0.000 0.272 353 R C -3.269 173.029 176.300 -0.003 0.000 0.995 353 R CA -1.599 54.500 56.100 -0.001 0.000 0.917 353 R CB 0.019 30.322 30.300 0.004 0.000 1.217 353 R HN -0.014 nan 8.270 nan 0.000 0.471 354 P HA 0.008 nan 4.420 nan 0.000 0.266 354 P C -1.116 176.178 177.300 -0.009 0.000 1.195 354 P CA -0.031 63.065 63.100 -0.005 0.000 0.768 354 P CB 0.438 32.136 31.700 -0.003 0.000 0.838 355 D N 2.320 122.710 120.400 -0.017 0.000 2.396 355 D HA 0.058 4.698 4.640 -0.001 0.000 0.225 355 D C 0.555 176.839 176.300 -0.028 0.000 1.121 355 D CA -0.386 53.596 54.000 -0.031 0.000 0.853 355 D CB 0.526 41.302 40.800 -0.039 0.000 1.043 355 D HN 0.077 nan 8.370 nan 0.000 0.500 356 R N 2.930 123.415 120.500 -0.025 0.000 2.319 356 R HA 0.083 4.423 4.340 -0.001 0.000 0.204 356 R C -0.146 176.135 176.300 -0.032 0.000 0.954 356 R CA -0.055 56.034 56.100 -0.019 0.000 1.066 356 R CB -0.358 29.937 30.300 -0.008 0.000 0.991 356 R HN 0.390 nan 8.270 nan 0.000 0.486 357 N N 2.422 121.090 118.700 -0.053 0.000 2.415 357 N HA 0.045 4.785 4.740 -0.001 0.000 0.246 357 N C -0.542 174.924 175.510 -0.073 0.000 1.078 357 N CA 0.105 53.109 53.050 -0.076 0.000 0.942 357 N CB 0.954 39.377 38.487 -0.106 0.000 1.140 357 N HN 0.130 nan 8.380 nan 0.000 0.501 358 E N 2.664 122.815 120.200 -0.082 0.000 2.257 358 E HA 0.056 4.406 4.350 -0.001 0.000 0.278 358 E C -1.402 175.124 176.600 -0.123 0.000 1.049 358 E CA -1.590 54.772 56.400 -0.063 0.000 0.876 358 E CB 0.908 30.596 29.700 -0.021 0.000 1.035 358 E HN 0.308 nan 8.360 nan 0.000 0.419 359 P HA -0.279 nan 4.420 nan 0.000 0.217 359 P C 1.004 178.270 177.300 -0.056 0.000 1.158 359 P CA 1.658 64.731 63.100 -0.045 0.000 0.887 359 P CB 0.019 31.720 31.700 0.001 0.000 0.792 360 H N -1.213 117.838 119.070 -0.030 0.000 2.421 360 H HA -0.070 4.485 4.556 -0.001 0.000 0.298 360 H C 2.084 177.391 175.328 -0.034 0.000 1.087 360 H CA 1.498 57.529 56.048 -0.029 0.000 1.330 360 H CB -0.574 29.174 29.762 -0.024 0.000 1.388 360 H HN -0.097 nan 8.280 nan 0.000 0.526 361 R N 0.849 120.848 120.500 -0.836 0.000 2.073 361 R HA 0.001 4.341 4.340 -0.001 0.000 0.229 361 R C 1.961 178.105 176.300 -0.260 0.000 1.120 361 R CA 1.332 57.091 56.100 -0.567 0.000 0.967 361 R CB -0.484 29.502 30.300 -0.524 0.000 0.862 361 R HN 0.416 nan 8.270 nan 0.000 0.436 362 I N 0.935 121.376 120.570 -0.215 0.000 2.226 362 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 362 I C 2.159 178.208 176.117 -0.114 0.000 1.100 362 I CA 1.374 62.583 61.300 -0.151 0.000 1.374 362 I CB -1.176 36.742 38.000 -0.137 0.000 1.057 362 I HN 0.300 nan 8.210 nan 0.000 0.413 363 Q N 1.030 120.776 119.800 -0.090 0.000 2.061 363 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 363 Q C 2.286 178.265 176.000 -0.036 0.000 0.984 363 Q CA 1.927 57.701 55.803 -0.049 0.000 0.846 363 Q CB -0.315 28.414 28.738 -0.015 0.000 0.902 363 Q HN 0.464 nan 8.270 nan 0.000 0.421 364 Q N -0.568 119.208 119.800 -0.040 0.000 2.061 364 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 364 Q C 2.011 177.996 176.000 -0.024 0.000 0.984 364 Q CA 1.871 57.660 55.803 -0.024 0.000 0.846 364 Q CB -0.167 28.546 28.738 -0.041 0.000 0.902 364 Q HN 0.517 nan 8.270 nan 0.000 0.421 365 I N 0.139 120.672 120.570 -0.061 0.000 2.202 365 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 365 I C 2.085 178.197 176.117 -0.008 0.000 1.091 365 I CA 0.878 62.151 61.300 -0.045 0.000 1.368 365 I CB -0.214 37.726 38.000 -0.099 0.000 1.058 365 I HN 0.258 nan 8.210 nan 0.000 0.410 366 L N 0.404 121.601 121.223 -0.044 0.000 2.127 366 L HA -0.229 4.111 4.340 -0.001 0.000 0.211 366 L C 2.305 179.162 176.870 -0.021 0.000 1.089 366 L CA 1.189 56.000 54.840 -0.048 0.000 0.757 366 L CB -0.731 41.287 42.059 -0.070 0.000 0.899 366 L HN 0.368 nan 8.230 nan 0.000 0.434 367 N N -0.663 118.039 118.700 0.004 0.000 2.135 367 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 367 N C 1.860 177.397 175.510 0.044 0.000 1.027 367 N CA 1.140 54.200 53.050 0.017 0.000 0.849 367 N CB -0.217 38.288 38.487 0.029 0.000 1.002 367 N HN 0.256 nan 8.380 nan 0.000 0.425 368 Y N 2.035 122.295 120.300 -0.065 0.000 2.207 368 Y HA -0.087 4.462 4.550 -0.001 0.000 0.287 368 Y C 2.206 178.055 175.900 -0.086 0.000 1.156 368 Y CA 1.245 59.304 58.100 -0.069 0.000 1.182 368 Y CB -0.344 38.075 38.460 -0.068 0.000 0.979 368 Y HN 0.013 nan 8.280 nan 0.000 0.521 369 I N -0.160 120.395 120.570 -0.026 0.000 2.202 369 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 369 I C 2.519 178.545 176.117 -0.152 0.000 1.091 369 I CA 1.575 62.807 61.300 -0.114 0.000 1.368 369 I CB -0.444 37.521 38.000 -0.057 0.000 1.058 369 I HN 0.076 nan 8.210 nan 0.000 0.410 370 K N 1.111 121.449 120.400 -0.102 0.000 2.152 370 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 370 K C 2.046 178.565 176.600 -0.136 0.000 1.048 370 K CA 1.583 57.813 56.287 -0.095 0.000 0.933 370 K CB -0.285 32.181 32.500 -0.057 0.000 0.721 370 K HN 0.407 nan 8.250 nan 0.000 0.447 371 G N 0.892 109.588 108.800 -0.173 0.000 2.404 371 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.215 371 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.215 371 G C 1.268 175.927 174.900 -0.402 0.000 1.174 371 G CA 0.568 45.536 45.100 -0.220 0.000 0.780 371 G HN 0.276 nan 8.290 nan 0.000 0.537 372 N N 0.717 119.102 118.700 -0.526 0.000 2.104 372 N HA -0.060 4.679 4.740 -0.001 0.000 0.190 372 N C 2.230 177.376 175.510 -0.608 0.000 1.024 372 N CA 0.764 53.387 53.050 -0.712 0.000 0.853 372 N CB -0.354 37.887 38.487 -0.411 0.000 1.008 372 N HN 0.280 nan 8.380 nan 0.000 0.424 373 L N 0.979 122.002 121.223 -0.334 0.000 2.362 373 L HA -0.064 4.276 4.340 -0.001 0.000 0.219 373 L C 1.955 178.725 176.870 -0.166 0.000 1.134 373 L CA 0.772 55.474 54.840 -0.230 0.000 0.807 373 L CB -0.202 41.770 42.059 -0.145 0.000 0.927 373 L HN 0.100 nan 8.230 nan 0.000 0.447 374 K N -0.771 119.551 120.400 -0.130 0.000 2.283 374 K HA -0.119 4.201 4.320 -0.001 0.000 0.202 374 K C 1.607 178.204 176.600 -0.004 0.000 1.048 374 K CA 0.853 57.117 56.287 -0.037 0.000 0.948 374 K CB -0.104 32.396 32.500 -0.000 0.000 0.742 374 K HN 0.533 nan 8.250 nan 0.000 0.458 375 H N -0.597 118.271 119.070 -0.338 0.000 2.551 375 H HA 0.067 4.622 4.556 -0.001 0.000 0.266 375 H C -0.118 175.118 175.328 -0.154 0.000 0.977 375 H CA -0.287 55.578 56.048 -0.305 0.000 1.163 375 H CB 0.488 29.861 29.762 -0.648 0.000 1.381 375 H HN -0.117 nan 8.280 nan 0.000 0.581 376 V N 2.669 122.545 119.914 -0.064 0.000 2.368 376 V HA 0.138 4.258 4.120 -0.001 0.000 0.266 376 V C 0.202 176.322 176.094 0.042 0.000 1.045 376 V CA -0.075 62.190 62.300 -0.058 0.000 0.899 376 V CB 1.324 33.010 31.823 -0.230 0.000 1.006 376 V HN 0.025 nan 8.190 nan 0.000 0.470 377 V N 0.000 119.988 119.914 0.123 0.000 2.409 377 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 377 V CA 0.000 62.345 62.300 0.075 0.000 1.235 377 V CB 0.000 31.846 31.823 0.038 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556