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 3nzj_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.527 174.600 -0.121 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 -8 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 -7 D N 3.818 124.154 120.400 -0.107 0.000 2.352 -7 D HA 0.360 5.000 4.640 0.000 0.000 0.245 -7 D C -2.013 174.181 176.300 -0.177 0.000 1.224 -7 D CA -1.899 52.022 54.000 -0.131 0.000 0.879 -7 D CB 1.366 42.124 40.800 -0.070 0.000 1.057 -7 D HN -0.002 nan 8.370 nan 0.000 0.491 -6 P HA -0.100 nan 4.420 nan 0.000 0.218 -6 P C 0.902 178.113 177.300 -0.148 0.000 1.146 -6 P CA 0.835 63.713 63.100 -0.371 0.000 0.813 -6 P CB 0.344 31.431 31.700 -1.021 0.000 0.778 -5 S N -1.823 113.826 115.700 -0.084 0.000 2.603 -5 S HA 0.068 4.538 4.470 0.000 0.000 0.220 -5 S C 1.258 175.865 174.600 0.012 0.000 0.967 -5 S CA 0.554 58.769 58.200 0.025 0.000 0.920 -5 S CB -0.321 62.924 63.200 0.074 0.000 0.773 -5 S HN 0.100 nan 8.310 nan 0.000 0.529 -4 S N 0.419 116.105 115.700 -0.024 0.000 2.730 -4 S HA 0.372 4.842 4.470 0.000 0.000 0.244 -4 S C 1.144 175.721 174.600 -0.039 0.000 1.022 -4 S CA -0.388 57.798 58.200 -0.023 0.000 1.014 -4 S CB 0.209 63.394 63.200 -0.025 0.000 0.963 -4 S HN 0.367 nan 8.310 nan 0.000 0.540 -3 I N 1.788 122.330 120.570 -0.045 0.000 2.339 -3 I HA -0.047 4.123 4.170 0.000 0.000 0.245 -3 I C 1.448 177.530 176.117 -0.058 0.000 1.096 -3 I CA 1.274 62.541 61.300 -0.055 0.000 1.408 -3 I CB -0.417 37.546 38.000 -0.061 0.000 1.092 -3 I HN 0.320 nan 8.210 nan 0.000 0.423 -2 N N -0.040 118.632 118.700 -0.047 0.000 2.415 -2 N HA 0.188 4.928 4.740 0.000 0.000 0.174 -2 N C 0.804 176.286 175.510 -0.048 0.000 1.048 -2 N CA 0.556 53.567 53.050 -0.064 0.000 0.895 -2 N CB 0.484 38.929 38.487 -0.071 0.000 1.036 -2 N HN 0.393 nan 8.380 nan 0.000 0.449 2 I N -2.011 118.594 120.570 0.058 0.000 2.994 2 I HA 0.904 5.074 4.170 0.000 0.000 0.306 2 I C -0.987 175.145 176.117 0.025 0.000 1.195 2 I CA -1.504 59.815 61.300 0.033 0.000 1.001 2 I CB 2.309 40.313 38.000 0.007 0.000 1.244 2 I HN 0.437 nan 8.210 nan 0.000 0.437 3 V N 3.487 123.407 119.914 0.011 0.000 2.932 3 V HA 0.732 4.852 4.120 0.000 0.000 0.307 3 V C -1.092 174.988 176.094 -0.023 0.000 1.147 3 V CA -0.658 61.645 62.300 0.006 0.000 0.951 3 V CB 2.460 34.305 31.823 0.036 0.000 1.031 3 V HN 0.687 nan 8.190 nan 0.000 0.426 4 V N 3.191 123.089 119.914 -0.027 0.000 3.012 4 V HA 0.995 5.115 4.120 0.000 0.000 0.307 4 V C -0.900 175.181 176.094 -0.021 0.000 1.166 4 V CA 0.166 62.438 62.300 -0.048 0.000 0.974 4 V CB 2.137 33.909 31.823 -0.086 0.000 1.040 4 V HN 1.432 nan 8.190 nan 0.000 0.428 5 A N 6.913 129.727 122.820 -0.011 0.000 2.449 5 A HA 0.977 5.297 4.320 0.000 0.000 0.302 5 A C -1.026 176.572 177.584 0.024 0.000 1.048 5 A CA -0.688 51.351 52.037 0.003 0.000 0.708 5 A CB 2.075 21.074 19.000 -0.002 0.000 1.274 5 A HN 0.939 nan 8.150 nan 0.000 0.410 6 M N 1.396 121.022 119.600 0.043 0.000 2.501 6 M HA 0.460 4.940 4.480 0.000 0.000 0.293 6 M C -0.189 176.175 176.300 0.105 0.000 1.192 6 M CA -0.474 54.885 55.300 0.099 0.000 0.886 6 M CB 2.885 35.593 32.600 0.180 0.000 1.710 6 M HN 0.894 nan 8.290 nan 0.000 0.457 7 T N -0.640 114.001 114.554 0.145 0.000 2.929 7 T HA 0.903 5.253 4.350 0.000 0.000 0.284 7 T C -0.028 174.790 174.700 0.196 0.000 1.014 7 T CA -0.558 61.619 62.100 0.129 0.000 1.051 7 T CB 1.903 70.821 68.868 0.083 0.000 1.028 7 T HN 0.819 nan 8.240 nan 0.000 0.485 8 G N 0.586 109.455 108.800 0.116 0.000 3.058 8 G HA2 0.547 4.507 3.960 0.000 0.000 0.282 8 G HA3 0.547 4.507 3.960 0.000 0.000 0.282 8 G C -1.193 173.739 174.900 0.053 0.000 1.248 8 G CA -1.051 44.097 45.100 0.079 0.000 0.822 8 G HN 0.736 nan 8.290 nan 0.000 0.579 9 K N 1.030 121.448 120.400 0.030 0.000 2.315 9 K HA 0.329 4.649 4.320 0.000 0.000 0.291 9 K C 1.574 178.190 176.600 0.028 0.000 1.074 9 K CA 0.934 57.236 56.287 0.025 0.000 0.936 9 K CB 0.235 32.742 32.500 0.011 0.000 1.049 9 K HN 0.802 nan 8.250 nan 0.000 0.471 10 S N 2.403 118.122 115.700 0.031 0.000 2.674 10 S HA -0.432 4.038 4.470 0.000 0.000 0.389 10 S C 1.800 176.423 174.600 0.038 0.000 1.310 10 S CA 2.228 60.449 58.200 0.034 0.000 1.629 10 S CB -1.975 61.250 63.200 0.040 0.000 1.500 10 S HN 0.973 nan 8.310 nan 0.000 0.478 11 C N 3.250 122.575 119.300 0.042 0.000 2.673 11 C HA 0.528 4.988 4.460 0.000 0.000 0.274 11 C C 0.994 176.011 174.990 0.044 0.000 1.276 11 C CA -0.615 58.425 59.018 0.037 0.000 1.701 11 C CB -1.922 25.835 27.740 0.028 0.000 1.836 11 C HN 0.776 nan 8.230 nan 0.000 0.596 12 K N 2.314 122.554 120.400 -0.267 0.000 2.405 12 K HA 0.416 4.736 4.320 0.000 0.000 0.276 12 K C 0.581 177.055 176.600 -0.211 0.000 1.099 12 K CA 0.790 56.955 56.287 -0.203 0.000 1.120 12 K CB -0.250 32.183 32.500 -0.112 0.000 0.877 12 K HN 0.973 nan 8.250 nan 0.000 0.472 13 A N 2.553 125.379 122.820 0.009 0.000 2.484 13 A HA -0.153 4.167 4.320 0.000 0.000 0.676 13 A C -0.442 177.139 177.584 -0.005 0.000 0.757 13 A CA 0.385 52.425 52.037 0.006 0.000 0.894 13 A CB -0.668 18.358 19.000 0.043 0.000 3.675 13 A HN 0.949 nan 8.150 nan 0.000 0.549 14 I N 1.135 121.700 120.570 -0.007 0.000 2.569 14 I HA 0.809 4.979 4.170 0.000 0.000 0.290 14 I C 0.065 176.220 176.117 0.064 0.000 1.088 14 I CA 0.663 61.965 61.300 0.003 0.000 1.047 14 I CB 1.763 39.736 38.000 -0.046 0.000 1.237 14 I HN 1.953 nan 8.210 nan 0.000 0.421 15 A N 5.744 128.585 122.820 0.036 0.000 2.515 15 A HA 0.962 5.282 4.320 0.000 0.000 0.296 15 A C -1.089 176.501 177.584 0.009 0.000 1.094 15 A CA -0.158 51.898 52.037 0.031 0.000 0.718 15 A CB 1.304 20.292 19.000 -0.020 0.000 1.307 15 A HN 1.483 nan 8.150 nan 0.000 0.408 16 C N 0.510 119.808 119.300 -0.003 0.000 3.285 16 C HA 0.817 5.277 4.460 0.000 0.000 0.325 16 C C -0.837 174.150 174.990 -0.005 0.000 1.304 16 C CA -0.508 58.507 59.018 -0.005 0.000 1.319 16 C CB 1.132 28.864 27.740 -0.013 0.000 1.640 16 C HN 1.077 nan 8.230 nan 0.000 0.477 17 D N 0.956 121.372 120.400 0.026 0.000 2.433 17 D HA 0.363 5.003 4.640 0.000 0.000 0.255 17 D C 0.394 176.749 176.300 0.093 0.000 1.226 17 D CA -0.788 53.248 54.000 0.059 0.000 1.015 17 D CB 0.698 41.544 40.800 0.077 0.000 1.091 17 D HN 0.715 nan 8.370 nan 0.000 0.527 18 L N -1.560 119.756 121.223 0.154 0.000 2.858 18 L HA 0.230 4.570 4.340 0.000 0.000 0.251 18 L C 1.299 178.358 176.870 0.315 0.000 1.149 18 L CA -0.503 54.460 54.840 0.206 0.000 0.955 18 L CB 0.026 42.201 42.059 0.193 0.000 1.289 18 L HN 0.235 nan 8.230 nan 0.000 0.542 19 R N 1.832 122.508 120.500 0.294 0.000 2.594 19 R HA 0.315 4.655 4.340 0.000 0.000 0.272 19 R C -0.975 175.448 176.300 0.204 0.000 1.074 19 R CA -0.016 56.248 56.100 0.272 0.000 1.105 19 R CB 0.789 31.137 30.300 0.079 0.000 1.008 19 R HN -0.059 nan 8.270 nan 0.000 0.472 20 L N 3.913 125.205 121.223 0.114 0.000 2.541 20 L HA 0.522 4.862 4.340 0.000 0.000 0.266 20 L C -1.100 175.712 176.870 -0.097 0.000 0.966 20 L CA 0.015 54.828 54.840 -0.045 0.000 0.871 20 L CB 1.131 43.094 42.059 -0.160 0.000 1.232 20 L HN 0.890 nan 8.230 nan 0.000 0.408 21 G N 1.824 110.539 108.800 -0.141 0.000 3.042 21 G HA2 0.569 4.529 3.960 0.000 0.000 0.278 21 G HA3 0.569 4.529 3.960 0.000 0.000 0.278 21 G C -1.314 173.514 174.900 -0.120 0.000 1.371 21 G CA -0.514 44.489 45.100 -0.161 0.000 1.009 21 G HN 0.482 nan 8.290 nan 0.000 0.523 22 S N -0.067 115.570 115.700 -0.104 0.000 2.524 22 S HA 0.446 4.916 4.470 0.000 0.000 0.227 22 S C 0.245 174.800 174.600 -0.075 0.000 1.304 22 S CA -0.285 57.868 58.200 -0.078 0.000 1.185 22 S CB -0.438 62.727 63.200 -0.058 0.000 1.104 22 S HN 0.717 nan 8.310 nan 0.000 0.475 23 Q N 1.263 121.018 119.800 -0.076 0.000 1.437 23 Q HA -0.229 4.111 4.340 0.000 0.000 0.341 23 Q C 1.447 177.395 176.000 -0.086 0.000 0.937 23 Q CA 1.830 57.592 55.803 -0.069 0.000 0.776 23 Q CB -2.294 26.411 28.738 -0.054 0.000 3.953 23 Q HN 1.006 nan 8.270 nan 0.000 0.583 24 S N 0.576 116.232 115.700 -0.074 0.000 2.453 24 S HA 0.023 4.493 4.470 0.000 0.000 0.231 24 S C 0.989 175.526 174.600 -0.105 0.000 1.005 24 S CA 0.908 59.057 58.200 -0.084 0.000 0.949 24 S CB -0.095 63.071 63.200 -0.056 0.000 0.774 24 S HN 0.338 nan 8.310 nan 0.000 0.510 25 L N 2.925 124.093 121.223 -0.092 0.000 2.313 25 L HA 0.619 4.959 4.340 0.000 0.000 0.282 25 L C 0.481 177.258 176.870 -0.155 0.000 1.092 25 L CA -0.080 54.708 54.840 -0.087 0.000 0.831 25 L CB 0.310 42.344 42.059 -0.042 0.000 1.159 25 L HN 0.190 nan 8.230 nan 0.000 0.442 26 G N 4.253 112.916 108.800 -0.228 0.000 2.355 26 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 26 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 26 G C 0.396 175.273 174.900 -0.039 0.000 1.198 26 G CA -0.357 44.452 45.100 -0.485 0.000 0.876 26 G HN 0.624 nan 8.290 nan 0.000 0.478 27 V N 1.770 121.704 119.914 0.034 0.000 2.806 27 V HA 0.224 4.344 4.120 0.000 0.000 0.239 27 V C 1.277 177.541 176.094 0.284 0.000 1.113 27 V CA 1.287 63.676 62.300 0.149 0.000 1.137 27 V CB 0.640 32.487 31.823 0.040 0.000 0.865 27 V HN 0.663 nan 8.190 nan 0.000 0.482 28 S N 0.946 116.851 115.700 0.341 0.000 2.536 28 S HA 0.373 4.843 4.470 0.000 0.000 0.287 28 S C -0.151 174.753 174.600 0.505 0.000 1.101 28 S CA -0.667 57.740 58.200 0.346 0.000 0.950 28 S CB 1.296 64.632 63.200 0.228 0.000 1.056 28 S HN 0.572 nan 8.310 nan 0.000 0.481 29 N N 2.857 121.748 118.700 0.319 0.000 2.275 29 N HA 0.222 4.962 4.740 0.000 0.000 0.236 29 N C -0.175 175.454 175.510 0.198 0.000 1.154 29 N CA -0.436 52.775 53.050 0.269 0.000 0.866 29 N CB 0.438 38.796 38.487 -0.215 0.000 1.093 29 N HN 0.472 nan 8.380 nan 0.000 0.515 30 K N 0.374 120.916 120.400 0.235 0.000 2.564 30 K HA 0.138 4.458 4.320 0.000 0.000 0.201 30 K C -0.887 175.862 176.600 0.248 0.000 1.086 30 K CA -0.437 55.974 56.287 0.207 0.000 1.062 30 K CB 0.428 33.021 32.500 0.154 0.000 0.849 30 K HN -0.003 nan 8.250 nan 0.000 0.529 31 F N 3.839 123.873 119.950 0.140 0.000 2.509 31 F HA 0.111 4.638 4.527 0.000 0.000 0.350 31 F C 0.217 176.071 175.800 0.090 0.000 1.220 31 F CA -0.490 57.584 58.000 0.123 0.000 1.151 31 F CB 0.008 39.085 39.000 0.128 0.000 1.379 31 F HN -0.039 nan 8.300 nan 0.000 0.610 32 E N 5.116 125.144 120.200 -0.288 0.000 2.366 32 E HA 0.119 4.469 4.350 0.000 0.000 0.266 32 E C 0.192 176.440 176.600 -0.586 0.000 1.051 32 E CA -0.304 55.913 56.400 -0.306 0.000 0.884 32 E CB 0.992 30.568 29.700 -0.206 0.000 1.006 32 E HN 0.584 nan 8.360 nan 0.000 0.417 33 K N 1.545 121.685 120.400 -0.432 0.000 2.438 33 K HA 0.317 4.637 4.320 0.000 0.000 0.205 33 K C -0.061 176.192 176.600 -0.577 0.000 1.033 33 K CA 0.009 56.038 56.287 -0.430 0.000 1.089 33 K CB 0.511 32.953 32.500 -0.097 0.000 0.857 33 K HN 0.369 nan 8.250 nan 0.000 0.522 34 I N 1.028 121.158 120.570 -0.734 0.000 2.474 34 I HA 0.429 4.599 4.170 0.000 0.000 0.294 34 I C -0.736 174.826 176.117 -0.925 0.000 1.005 34 I CA -0.987 59.958 61.300 -0.590 0.000 1.113 34 I CB 1.186 39.037 38.000 -0.249 0.000 1.289 34 I HN -0.159 nan 8.210 nan 0.000 0.436 35 F N 3.004 122.846 119.950 -0.180 0.000 2.650 35 F HA 0.592 5.119 4.527 0.000 0.000 0.320 35 F C -0.039 175.341 175.800 -0.701 0.000 1.091 35 F CA -0.728 57.034 58.000 -0.397 0.000 0.962 35 F CB 1.560 40.331 39.000 -0.381 0.000 1.363 35 F HN 0.559 nan 8.300 nan 0.000 0.482 39 G N 2.144 110.938 108.800 -0.010 0.000 2.561 39 G HA2 -0.363 3.597 3.960 0.000 0.000 0.289 39 G HA3 -0.363 3.597 3.960 0.000 0.000 0.289 39 G C 0.594 175.503 174.900 0.015 0.000 1.169 39 G CA 0.692 45.822 45.100 0.051 0.000 0.980 39 G HN 1.318 nan 8.290 nan 0.000 0.550 40 H N 0.223 119.263 119.070 -0.050 0.000 2.517 40 H HA 0.517 5.073 4.556 0.000 0.000 0.282 40 H C 0.525 175.879 175.328 0.043 0.000 1.023 40 H CA 0.587 56.644 56.048 0.013 0.000 1.169 40 H CB -0.499 29.302 29.762 0.066 0.000 1.454 40 H HN 0.447 nan 8.280 nan 0.000 0.556 41 V N 2.107 121.757 119.914 -0.440 0.000 2.439 41 V HA 0.217 4.337 4.120 0.000 0.000 0.282 41 V C -0.510 175.357 176.094 -0.379 0.000 1.039 41 V CA -0.494 61.599 62.300 -0.344 0.000 0.913 41 V CB 0.824 32.327 31.823 -0.533 0.000 0.983 41 V HN 0.056 nan 8.190 nan 0.000 0.460 42 F N 4.984 124.847 119.950 -0.145 0.000 2.450 42 F HA 0.714 5.241 4.527 0.000 0.000 0.332 42 F C -0.181 175.619 175.800 0.000 0.000 1.093 42 F CA -0.793 57.126 58.000 -0.134 0.000 1.003 42 F CB 1.765 40.657 39.000 -0.179 0.000 1.151 42 F HN 0.294 nan 8.300 nan 0.000 0.474 43 L N 2.463 123.770 121.223 0.140 0.000 2.409 43 L HA 0.861 5.201 4.340 0.000 0.000 0.272 43 L C -0.540 176.472 176.870 0.237 0.000 0.980 43 L CA -0.180 54.834 54.840 0.290 0.000 0.826 43 L CB 1.758 44.108 42.059 0.486 0.000 1.268 43 L HN 0.601 nan 8.230 nan 0.000 0.407 44 G N 5.535 114.459 108.800 0.207 0.000 2.416 44 G HA2 0.721 4.681 3.960 0.000 0.000 0.329 44 G HA3 0.721 4.681 3.960 0.000 0.000 0.329 44 G C -1.235 173.787 174.900 0.203 0.000 1.173 44 G CA -0.469 44.709 45.100 0.130 0.000 0.929 44 G HN 0.589 nan 8.290 nan 0.000 0.475 45 I N 1.513 122.209 120.570 0.210 0.000 2.534 45 I HA 0.371 4.541 4.170 0.000 0.000 0.288 45 I C 0.238 176.480 176.117 0.208 0.000 1.077 45 I CA -0.791 60.652 61.300 0.239 0.000 1.051 45 I CB 2.618 40.805 38.000 0.312 0.000 1.234 45 I HN 0.621 nan 8.210 nan 0.000 0.425 46 T N 1.505 116.168 114.554 0.183 0.000 2.949 46 T HA 0.965 5.315 4.350 0.000 0.000 0.287 46 T C 0.266 175.076 174.700 0.184 0.000 1.034 46 T CA -0.056 62.147 62.100 0.173 0.000 1.018 46 T CB 2.141 71.085 68.868 0.128 0.000 1.135 46 T HN 1.221 nan 8.240 nan 0.000 0.532 47 G N 0.231 109.133 108.800 0.170 0.000 2.384 47 G HA2 0.123 4.083 3.960 0.000 0.000 0.200 47 G HA3 0.123 4.083 3.960 0.000 0.000 0.200 47 G C -1.044 173.953 174.900 0.162 0.000 1.205 47 G CA -0.500 44.701 45.100 0.169 0.000 1.116 47 G HN 1.100 nan 8.290 nan 0.000 0.547 48 L N 1.917 123.250 121.223 0.183 0.000 2.477 48 L HA 0.581 4.921 4.340 0.000 0.000 0.272 48 L C 2.132 179.095 176.870 0.155 0.000 1.157 48 L CA 1.525 56.453 54.840 0.147 0.000 0.889 48 L CB 0.682 42.862 42.059 0.203 0.000 1.158 48 L HN 1.625 nan 8.230 nan 0.000 0.473 49 A N 3.453 126.324 122.820 0.085 0.000 1.917 49 A HA -0.239 4.081 4.320 0.000 0.000 0.219 49 A C 2.146 179.820 177.584 0.150 0.000 1.182 49 A CA 2.310 54.396 52.037 0.082 0.000 0.633 49 A CB -0.946 17.896 19.000 -0.263 0.000 0.819 49 A HN 0.866 nan 8.150 nan 0.000 0.448 50 T N -0.893 113.717 114.554 0.094 0.000 2.759 50 T HA -0.157 4.193 4.350 0.000 0.000 0.269 50 T C 1.438 176.205 174.700 0.112 0.000 1.042 50 T CA 1.972 64.132 62.100 0.101 0.000 1.140 50 T CB -0.535 68.383 68.868 0.082 0.000 0.864 50 T HN 0.480 nan 8.240 nan 0.000 0.455 51 D N 0.222 120.707 120.400 0.141 0.000 2.234 51 D HA 0.036 4.676 4.640 0.000 0.000 0.205 51 D C 2.215 178.531 176.300 0.027 0.000 0.962 51 D CA 0.448 54.506 54.000 0.096 0.000 0.855 51 D CB -0.361 40.565 40.800 0.210 0.000 0.951 51 D HN 0.291 nan 8.370 nan 0.000 0.500 52 V N 0.913 120.917 119.914 0.151 0.000 2.295 52 V HA -0.237 3.883 4.120 0.000 0.000 0.246 52 V C 2.396 178.561 176.094 0.118 0.000 1.049 52 V CA 1.963 64.390 62.300 0.212 0.000 1.024 52 V CB -0.679 31.390 31.823 0.409 0.000 0.648 52 V HN 0.241 nan 8.190 nan 0.000 0.447 53 T N -0.917 113.729 114.554 0.153 0.000 2.777 53 T HA -0.175 4.175 4.350 0.000 0.000 0.266 53 T C 1.942 176.590 174.700 -0.087 0.000 1.040 53 T CA 1.971 64.105 62.100 0.056 0.000 1.141 53 T CB -0.367 68.591 68.868 0.150 0.000 0.868 53 T HN 0.510 nan 8.240 nan 0.000 0.444 54 T N 2.334 116.831 114.554 -0.095 0.000 2.746 54 T HA 0.082 4.432 4.350 0.000 0.000 0.267 54 T C 1.956 176.447 174.700 -0.349 0.000 1.039 54 T CA 0.767 62.757 62.100 -0.185 0.000 1.142 54 T CB -0.379 68.399 68.868 -0.150 0.000 0.866 54 T HN 0.233 nan 8.240 nan 0.000 0.444 55 L N 1.222 122.200 121.223 -0.409 0.000 2.093 55 L HA -0.090 4.250 4.340 0.000 0.000 0.208 55 L C 2.625 179.284 176.870 -0.352 0.000 1.085 55 L CA 1.135 55.663 54.840 -0.520 0.000 0.755 55 L CB -0.532 41.321 42.059 -0.343 0.000 0.904 55 L HN 0.291 nan 8.230 nan 0.000 0.435 56 N N 0.513 119.036 118.700 -0.294 0.000 2.120 56 N HA -0.225 4.515 4.740 0.000 0.000 0.188 56 N C 1.693 177.083 175.510 -0.201 0.000 1.024 56 N CA 1.611 54.445 53.050 -0.359 0.000 0.852 56 N CB 0.037 37.856 38.487 -1.113 0.000 1.003 56 N HN 0.292 nan 8.380 nan 0.000 0.424 57 E N -0.315 119.752 120.200 -0.222 0.000 2.110 57 E HA -0.193 4.157 4.350 0.000 0.000 0.193 57 E C 1.964 178.475 176.600 -0.150 0.000 0.988 57 E CA 1.048 57.369 56.400 -0.132 0.000 0.804 57 E CB -0.181 29.454 29.700 -0.109 0.000 0.745 57 E HN 0.509 nan 8.360 nan 0.000 0.458 58 M N 0.027 119.429 119.600 -0.329 0.000 2.099 58 M HA -0.140 4.340 4.480 0.000 0.000 0.262 58 M C 1.575 177.634 176.300 -0.401 0.000 1.067 58 M CA 1.646 56.664 55.300 -0.469 0.000 1.124 58 M CB -0.017 32.137 32.600 -0.743 0.000 1.353 58 M HN 0.067 nan 8.290 nan 0.000 0.410 59 F N -0.333 119.481 119.950 -0.227 0.000 2.325 59 F HA -0.069 4.458 4.527 0.000 0.000 0.299 59 F C 2.657 178.135 175.800 -0.537 0.000 1.090 59 F CA 0.789 58.571 58.000 -0.363 0.000 1.392 59 F CB -0.349 38.410 39.000 -0.401 0.000 1.053 59 F HN 0.192 nan 8.300 nan 0.000 0.521 60 R N -0.271 120.142 120.500 -0.146 0.000 2.066 60 R HA -0.235 4.105 4.340 0.000 0.000 0.232 60 R C 2.312 178.639 176.300 0.044 0.000 1.131 60 R CA 1.636 57.742 56.100 0.009 0.000 0.955 60 R CB -0.771 29.612 30.300 0.138 0.000 0.851 60 R HN 0.297 nan 8.270 nan 0.000 0.432 61 Y N 1.615 121.864 120.300 -0.085 0.000 2.114 61 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 61 Y C 1.733 177.611 175.900 -0.038 0.000 1.165 61 Y CA 2.043 60.107 58.100 -0.061 0.000 1.148 61 Y CB -0.054 38.354 38.460 -0.087 0.000 0.972 61 Y HN 0.007 nan 8.280 nan 0.000 0.504 62 K N -0.979 119.605 120.400 0.306 0.000 2.155 62 K HA -0.090 4.230 4.320 0.000 0.000 0.203 62 K C 2.034 178.728 176.600 0.156 0.000 1.052 62 K CA 1.680 58.114 56.287 0.245 0.000 0.948 62 K CB -0.328 32.287 32.500 0.191 0.000 0.728 62 K HN 0.520 nan 8.250 nan 0.000 0.448 63 T N -0.654 113.936 114.554 0.059 0.000 2.951 63 T HA -0.025 4.325 4.350 0.000 0.000 0.268 63 T C 1.646 176.398 174.700 0.087 0.000 1.073 63 T CA 0.813 62.925 62.100 0.021 0.000 1.134 63 T CB -0.107 68.671 68.868 -0.150 0.000 0.884 63 T HN -0.002 nan 8.240 nan 0.000 0.479 64 N N 1.543 120.272 118.700 0.050 0.000 2.106 64 N HA 0.124 4.864 4.740 0.000 0.000 0.188 64 N C 1.872 177.397 175.510 0.026 0.000 1.029 64 N CA 0.930 53.995 53.050 0.026 0.000 0.848 64 N CB -0.477 37.990 38.487 -0.034 0.000 1.007 64 N HN 0.388 nan 8.380 nan 0.000 0.423 65 L N -0.488 120.743 121.223 0.014 0.000 2.056 65 L HA -0.173 4.167 4.340 0.000 0.000 0.207 65 L C 2.259 179.175 176.870 0.076 0.000 1.078 65 L CA 1.020 55.866 54.840 0.011 0.000 0.749 65 L CB -0.572 41.490 42.059 0.006 0.000 0.901 65 L HN 0.154 nan 8.230 nan 0.000 0.433 66 Y N 1.214 121.520 120.300 0.010 0.000 2.114 66 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 66 Y C 2.751 178.659 175.900 0.014 0.000 1.165 66 Y CA 2.042 60.155 58.100 0.021 0.000 1.148 66 Y CB -0.138 38.344 38.460 0.038 0.000 0.972 66 Y HN 0.008 nan 8.280 nan 0.000 0.504 67 K N 0.006 120.555 120.400 0.247 0.000 2.057 67 K HA -0.174 4.146 4.320 0.000 0.000 0.207 67 K C 2.065 178.679 176.600 0.023 0.000 1.049 67 K CA 1.703 58.079 56.287 0.147 0.000 0.931 67 K CB -0.359 32.224 32.500 0.138 0.000 0.714 67 K HN 0.426 nan 8.250 nan 0.000 0.440 68 L N 0.698 121.927 121.223 0.009 0.000 2.083 68 L HA -0.210 4.130 4.340 0.000 0.000 0.209 68 L C 2.296 179.137 176.870 -0.048 0.000 1.083 68 L CA 1.493 56.321 54.840 -0.019 0.000 0.752 68 L CB -0.178 41.866 42.059 -0.024 0.000 0.899 68 L HN 0.154 nan 8.230 nan 0.000 0.433 69 K N -0.790 119.560 120.400 -0.082 0.000 2.098 69 K HA -0.038 4.282 4.320 0.000 0.000 0.203 69 K C 1.931 178.439 176.600 -0.155 0.000 1.051 69 K CA 0.677 56.897 56.287 -0.111 0.000 0.957 69 K CB 0.110 32.536 32.500 -0.123 0.000 0.738 69 K HN 0.214 nan 8.250 nan 0.000 0.447 70 E N 0.890 120.939 120.200 -0.253 0.000 2.299 70 E HA -0.076 4.274 4.350 0.000 0.000 0.193 70 E C -0.288 176.239 176.600 -0.121 0.000 0.998 70 E CA 0.384 56.624 56.400 -0.267 0.000 0.851 70 E CB 0.255 29.625 29.700 -0.551 0.000 0.795 70 E HN 0.251 nan 8.360 nan 0.000 0.492 71 E N 0.407 120.563 120.200 -0.073 0.000 2.553 71 E HA -0.225 4.125 4.350 0.000 0.000 0.264 71 E C -0.128 176.480 176.600 0.013 0.000 1.068 71 E CA 0.606 56.993 56.400 -0.020 0.000 0.774 71 E CB -1.390 28.296 29.700 -0.023 0.000 1.349 71 E HN 0.348 nan 8.360 nan 0.000 0.404 72 R N -2.031 118.498 120.500 0.047 0.000 2.709 72 R HA 0.729 5.069 4.340 0.000 0.000 0.270 72 R C -1.185 175.234 176.300 0.198 0.000 1.038 72 R CA -0.455 55.706 56.100 0.101 0.000 0.872 72 R CB 0.917 31.273 30.300 0.094 0.000 1.259 72 R HN 0.065 nan 8.270 nan 0.000 0.473 73 A N 2.656 125.594 122.820 0.196 0.000 2.388 73 A HA 0.362 4.682 4.320 0.000 0.000 0.257 73 A C 0.230 177.949 177.584 0.225 0.000 1.095 73 A CA -0.724 51.443 52.037 0.216 0.000 0.791 73 A CB 0.280 19.417 19.000 0.228 0.000 1.029 73 A HN 0.724 nan 8.150 nan 0.000 0.489 74 I N 1.371 121.967 120.570 0.044 0.000 2.692 74 I HA 0.087 4.257 4.170 0.000 0.000 0.284 74 I C 0.193 176.219 176.117 -0.153 0.000 1.159 74 I CA -0.024 61.134 61.300 -0.237 0.000 1.423 74 I CB 0.476 38.051 38.000 -0.708 0.000 1.380 74 I HN 0.632 nan 8.210 nan 0.000 0.580 75 E N 7.790 127.938 120.200 -0.088 0.000 2.280 75 E HA 0.251 4.601 4.350 0.000 0.000 0.264 75 E C -1.894 174.615 176.600 -0.152 0.000 1.064 75 E CA -1.891 54.467 56.400 -0.070 0.000 0.900 75 E CB 0.539 30.243 29.700 0.007 0.000 1.123 75 E HN 0.417 nan 8.360 nan 0.000 0.418 76 P HA -0.169 nan 4.420 nan 0.000 0.214 76 P C 0.724 177.739 177.300 -0.476 0.000 1.163 76 P CA 1.518 64.483 63.100 -0.226 0.000 0.889 76 P CB 0.352 31.931 31.700 -0.203 0.000 0.790 77 E N -1.113 118.652 120.200 -0.725 0.000 2.058 77 E HA -0.138 4.212 4.350 0.000 0.000 0.194 77 E C 2.021 178.477 176.600 -0.240 0.000 0.997 77 E CA 1.782 57.788 56.400 -0.657 0.000 0.801 77 E CB -1.391 28.046 29.700 -0.439 0.000 0.746 77 E HN 0.233 nan 8.360 nan 0.000 0.450 78 T N 0.468 114.932 114.554 -0.149 0.000 2.737 78 T HA -0.123 4.227 4.350 0.000 0.000 0.265 78 T C 1.514 176.178 174.700 -0.059 0.000 1.038 78 T CA 1.045 63.103 62.100 -0.071 0.000 1.144 78 T CB -0.433 68.403 68.868 -0.054 0.000 0.866 78 T HN 0.137 nan 8.240 nan 0.000 0.434 79 F N 2.115 121.930 119.950 -0.226 0.000 2.171 79 F HA -0.119 4.408 4.527 0.000 0.000 0.300 79 F C 2.398 178.117 175.800 -0.135 0.000 1.090 79 F CA 1.104 58.965 58.000 -0.232 0.000 1.293 79 F CB -0.859 37.999 39.000 -0.238 0.000 1.013 79 F HN 0.057 nan 8.300 nan 0.000 0.486 80 T N 0.249 114.778 114.554 -0.042 0.000 2.746 80 T HA -0.188 4.162 4.350 0.000 0.000 0.267 80 T C 1.881 176.611 174.700 0.050 0.000 1.039 80 T CA 1.460 63.629 62.100 0.115 0.000 1.142 80 T CB -0.179 68.853 68.868 0.274 0.000 0.866 80 T HN 0.255 nan 8.240 nan 0.000 0.444 81 Q N 0.436 120.227 119.800 -0.016 0.000 2.119 81 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 81 Q C 2.376 178.325 176.000 -0.085 0.000 0.972 81 Q CA 0.809 56.604 55.803 -0.013 0.000 0.847 81 Q CB -0.663 28.070 28.738 -0.008 0.000 0.903 81 Q HN 0.400 nan 8.270 nan 0.000 0.433 82 L N 0.087 121.199 121.223 -0.184 0.000 2.093 82 L HA -0.102 4.238 4.340 0.000 0.000 0.208 82 L C 2.099 178.809 176.870 -0.268 0.000 1.085 82 L CA 1.204 55.928 54.840 -0.194 0.000 0.755 82 L CB -0.469 41.465 42.059 -0.209 0.000 0.904 82 L HN -0.082 nan 8.230 nan 0.000 0.435 83 V N -1.139 118.411 119.914 -0.606 0.000 2.307 83 V HA -0.259 3.861 4.120 0.000 0.000 0.245 83 V C 2.724 178.576 176.094 -0.402 0.000 1.045 83 V CA 1.795 63.665 62.300 -0.716 0.000 1.024 83 V CB -0.781 30.246 31.823 -1.326 0.000 0.651 83 V HN 0.628 nan 8.190 nan 0.000 0.449 84 S N 0.705 116.229 115.700 -0.295 0.000 2.359 84 S HA -0.241 4.229 4.470 0.000 0.000 0.223 84 S C 2.313 176.913 174.600 -0.001 0.000 1.039 84 S CA 2.449 60.615 58.200 -0.057 0.000 1.042 84 S CB -0.459 62.813 63.200 0.119 0.000 0.915 84 S HN 0.816 nan 8.310 nan 0.000 0.439 85 S N 0.255 115.951 115.700 -0.007 0.000 2.402 85 S HA 0.008 4.478 4.470 0.000 0.000 0.229 85 S C 2.004 176.631 174.600 0.044 0.000 1.021 85 S CA 1.366 59.585 58.200 0.032 0.000 0.974 85 S CB -0.706 62.504 63.200 0.016 0.000 0.800 85 S HN 0.473 nan 8.310 nan 0.000 0.484 86 S N 1.889 117.602 115.700 0.023 0.000 2.402 86 S HA 0.192 4.662 4.470 0.000 0.000 0.229 86 S C 1.754 176.374 174.600 0.033 0.000 1.021 86 S CA 1.079 59.294 58.200 0.026 0.000 0.974 86 S CB -0.456 62.780 63.200 0.060 0.000 0.800 86 S HN 0.456 nan 8.310 nan 0.000 0.484 87 L N -0.671 120.571 121.223 0.032 0.000 2.095 87 L HA -0.014 4.326 4.340 0.000 0.000 0.204 87 L C 2.229 179.096 176.870 -0.005 0.000 1.080 87 L CA 1.200 56.060 54.840 0.035 0.000 0.759 87 L CB -0.492 41.568 42.059 0.001 0.000 0.914 87 L HN 0.286 nan 8.230 nan 0.000 0.439 88 Y N 1.032 121.285 120.300 -0.077 0.000 2.403 88 Y HA -0.264 4.286 4.550 0.000 0.000 0.291 88 Y C 2.523 178.344 175.900 -0.130 0.000 1.143 88 Y CA 1.496 59.530 58.100 -0.109 0.000 1.257 88 Y CB -0.070 38.342 38.460 -0.079 0.000 0.984 88 Y HN 0.249 nan 8.280 nan 0.000 0.550 89 E N -0.160 120.014 120.200 -0.044 0.000 2.265 89 E HA -0.158 4.192 4.350 0.000 0.000 0.196 89 E C 0.931 177.411 176.600 -0.201 0.000 0.996 89 E CA 0.577 56.925 56.400 -0.087 0.000 0.832 89 E CB 0.122 29.802 29.700 -0.033 0.000 0.756 89 E HN 0.173 nan 8.360 nan 0.000 0.491 90 R N 0.458 120.795 120.500 -0.271 0.000 2.791 90 R HA 0.117 4.457 4.340 0.000 0.000 0.357 90 R C 1.149 177.181 176.300 -0.447 0.000 1.173 90 R CA -0.145 55.748 56.100 -0.345 0.000 1.060 90 R CB 0.253 30.285 30.300 -0.448 0.000 1.406 90 R HN 0.035 nan 8.270 nan 0.000 0.580 91 R N 0.439 120.558 120.500 -0.635 0.000 2.140 91 R HA -0.132 4.208 4.340 0.000 0.000 0.250 91 R C 0.680 176.452 176.300 -0.879 0.000 1.150 91 R CA 1.945 57.474 56.100 -0.952 0.000 0.966 91 R CB -0.338 29.056 30.300 -1.511 0.000 0.869 91 R HN 0.212 nan 8.270 nan 0.000 0.445 92 F N -2.097 117.706 119.950 -0.245 0.000 2.639 92 F HA 0.402 4.929 4.527 0.000 0.000 0.302 92 F C 0.953 176.651 175.800 -0.170 0.000 1.097 92 F CA 0.097 57.994 58.000 -0.172 0.000 1.294 92 F CB 1.377 40.299 39.000 -0.130 0.000 1.027 92 F HN 0.168 nan 8.300 nan 0.000 0.550 93 G N 1.682 110.391 108.800 -0.152 0.000 4.876 93 G HA2 0.189 4.149 3.960 0.000 0.000 0.219 93 G HA3 0.189 4.149 3.960 0.000 0.000 0.219 93 G C -2.748 171.900 174.900 -0.420 0.000 0.877 93 G CA -0.750 44.227 45.100 -0.205 0.000 0.718 93 G HN -0.164 nan 8.290 nan 0.000 0.518 94 P HA 0.077 nan 4.420 nan 0.000 0.270 94 P C -0.789 175.999 177.300 -0.854 0.000 1.223 94 P CA 0.030 62.759 63.100 -0.619 0.000 0.785 94 P CB 1.165 32.575 31.700 -0.483 0.000 0.923 95 Y N 0.258 120.278 120.300 -0.466 0.000 2.335 95 Y HA 0.204 4.754 4.550 0.000 0.000 0.331 95 Y C 0.818 176.476 175.900 -0.402 0.000 1.094 95 Y CA -0.436 57.445 58.100 -0.364 0.000 1.253 95 Y CB 0.288 38.643 38.460 -0.174 0.000 1.203 95 Y HN 0.179 nan 8.280 nan 0.000 0.508 96 F N 4.018 124.067 119.950 0.165 0.000 2.605 96 F HA 0.344 4.871 4.527 0.000 0.000 0.352 96 F C 0.136 176.010 175.800 0.123 0.000 1.236 96 F CA -0.619 57.447 58.000 0.111 0.000 1.267 96 F CB -0.414 38.633 39.000 0.078 0.000 1.632 96 F HN 0.164 nan 8.300 nan 0.000 0.639 97 V N -1.302 118.746 119.914 0.224 0.000 3.160 97 V HA 1.015 5.135 4.120 0.000 0.000 0.310 97 V C -0.130 176.069 176.094 0.176 0.000 1.181 97 V CA -1.126 61.290 62.300 0.194 0.000 1.047 97 V CB 1.792 33.712 31.823 0.162 0.000 1.068 97 V HN 0.353 nan 8.190 nan 0.000 0.441 98 G N 1.248 110.154 108.800 0.177 0.000 3.764 98 G HA2 0.674 4.634 3.960 0.000 0.000 0.333 98 G HA3 0.674 4.634 3.960 0.000 0.000 0.333 98 G C -2.986 172.039 174.900 0.209 0.000 1.551 98 G CA -1.444 43.765 45.100 0.182 0.000 0.995 98 G HN 0.616 nan 8.290 nan 0.000 0.485 99 P HA 0.373 nan 4.420 nan 0.000 0.272 99 P C -0.348 177.209 177.300 0.428 0.000 1.223 99 P CA -0.290 62.992 63.100 0.305 0.000 0.784 99 P CB 1.846 33.621 31.700 0.124 0.000 0.923 100 V N 3.093 123.209 119.914 0.337 0.000 2.668 100 V HA 0.266 4.386 4.120 0.000 0.000 0.304 100 V C -0.287 175.972 176.094 0.275 0.000 1.071 100 V CA -0.616 61.829 62.300 0.242 0.000 0.894 100 V CB 2.354 34.251 31.823 0.124 0.000 1.008 100 V HN 0.188 nan 8.190 nan 0.000 0.425 101 V N 3.519 123.594 119.914 0.269 0.000 2.513 101 V HA 0.943 5.063 4.120 0.000 0.000 0.299 101 V C 0.239 176.479 176.094 0.243 0.000 1.035 101 V CA -0.252 62.248 62.300 0.332 0.000 0.889 101 V CB 1.750 33.860 31.823 0.477 0.000 0.988 101 V HN 1.071 nan 8.190 nan 0.000 0.440 102 A N 3.028 126.004 122.820 0.260 0.000 2.486 102 A HA 1.041 5.361 4.320 0.000 0.000 0.300 102 A C -0.154 177.579 177.584 0.249 0.000 1.048 102 A CA 0.041 52.198 52.037 0.200 0.000 0.696 102 A CB 2.085 21.138 19.000 0.088 0.000 1.278 102 A HN 1.646 nan 8.150 nan 0.000 0.405 103 G N -0.263 108.676 108.800 0.231 0.000 2.313 103 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 103 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 103 G C -1.816 173.223 174.900 0.231 0.000 1.356 103 G CA -0.599 44.640 45.100 0.231 0.000 0.833 103 G HN 0.889 nan 8.290 nan 0.000 0.552 104 I N 1.616 122.333 120.570 0.245 0.000 2.466 104 I HA 0.251 4.421 4.170 0.000 0.000 0.289 104 I C 1.086 177.342 176.117 0.230 0.000 1.026 104 I CA -0.930 60.494 61.300 0.207 0.000 1.078 104 I CB 1.880 39.967 38.000 0.145 0.000 1.249 104 I HN 0.656 nan 8.210 nan 0.000 0.429 105 N N 4.978 123.777 118.700 0.164 0.000 2.006 105 N HA -0.118 4.622 4.740 0.000 0.000 0.196 105 N C 1.523 177.088 175.510 0.091 0.000 1.070 105 N CA 2.311 55.441 53.050 0.134 0.000 0.859 105 N CB 0.072 38.603 38.487 0.074 0.000 1.060 105 N HN 0.836 nan 8.380 nan 0.000 0.424 106 G N 0.403 109.227 108.800 0.041 0.000 3.042 106 G HA2 -0.018 3.942 3.960 0.000 0.000 0.212 106 G HA3 -0.018 3.942 3.960 0.000 0.000 0.212 106 G C 0.528 175.465 174.900 0.061 0.000 1.166 106 G CA -0.299 44.827 45.100 0.043 0.000 0.767 106 G HN 0.385 nan 8.290 nan 0.000 0.546 107 K N 1.424 121.869 120.400 0.075 0.000 2.339 107 K HA 0.296 4.616 4.320 0.000 0.000 0.286 107 K C -2.606 174.074 176.600 0.133 0.000 1.050 107 K CA -1.614 54.729 56.287 0.095 0.000 0.956 107 K CB 0.946 33.505 32.500 0.098 0.000 0.990 107 K HN -0.093 nan 8.250 nan 0.000 0.475 108 P HA 0.084 nan 4.420 nan 0.000 0.271 108 P C -1.389 176.030 177.300 0.199 0.000 1.216 108 P CA -0.021 63.163 63.100 0.139 0.000 0.776 108 P CB 0.317 32.071 31.700 0.090 0.000 0.881 109 F N 4.546 124.522 119.950 0.042 0.000 2.578 109 F HA 0.675 5.202 4.527 0.000 0.000 0.311 109 F C -1.052 174.763 175.800 0.024 0.000 1.094 109 F CA -0.858 57.160 58.000 0.030 0.000 0.923 109 F CB 1.216 40.242 39.000 0.042 0.000 1.230 109 F HN 0.215 nan 8.300 nan 0.000 0.450 110 I N 2.358 122.459 120.570 -0.782 0.000 2.994 110 I HA 1.009 5.179 4.170 0.000 0.000 0.306 110 I C -1.714 173.947 176.117 -0.760 0.000 1.195 110 I CA -0.966 60.044 61.300 -0.484 0.000 1.001 110 I CB 2.012 39.860 38.000 -0.253 0.000 1.244 110 I HN 0.845 nan 8.210 nan 0.000 0.437 111 A N 2.365 124.960 122.820 -0.376 0.000 2.605 111 A HA 0.911 5.231 4.320 0.000 0.000 0.294 111 A C -0.847 176.478 177.584 -0.432 0.000 1.062 111 A CA -0.127 51.655 52.037 -0.424 0.000 0.682 111 A CB 1.360 20.160 19.000 -0.334 0.000 1.278 111 A HN 1.344 nan 8.150 nan 0.000 0.410 112 G N -0.662 107.798 108.800 -0.567 0.000 2.630 112 G HA2 0.837 4.797 3.960 0.000 0.000 0.296 112 G HA3 0.837 4.797 3.960 0.000 0.000 0.296 112 G C -1.277 173.212 174.900 -0.684 0.000 1.285 112 G CA -0.676 44.161 45.100 -0.438 0.000 0.958 112 G HN 0.725 nan 8.290 nan 0.000 0.479 113 F N -0.459 119.508 119.950 0.029 0.000 2.645 113 F HA 0.431 4.958 4.527 0.000 0.000 0.310 113 F C -0.402 175.430 175.800 0.053 0.000 1.102 113 F CA -1.082 56.939 58.000 0.035 0.000 0.952 113 F CB 2.249 41.266 39.000 0.030 0.000 1.326 113 F HN 0.581 nan 8.300 nan 0.000 0.456 114 D N 0.637 121.191 120.400 0.257 0.000 2.478 114 D HA 0.230 4.870 4.640 0.000 0.000 0.263 114 D C 1.145 177.543 176.300 0.164 0.000 1.153 114 D CA -0.757 53.350 54.000 0.178 0.000 1.038 114 D CB 0.448 41.327 40.800 0.131 0.000 1.120 114 D HN 0.690 nan 8.370 nan 0.000 0.564 115 L N -1.544 119.752 121.223 0.122 0.000 2.349 115 L HA 0.002 4.342 4.340 0.000 0.000 0.220 115 L C 1.335 178.217 176.870 0.020 0.000 1.130 115 L CA 1.250 56.136 54.840 0.076 0.000 0.791 115 L CB -0.807 41.288 42.059 0.060 0.000 0.918 115 L HN 0.537 nan 8.230 nan 0.000 0.444 116 I N -3.683 116.910 120.570 0.038 0.000 3.927 116 I HA 0.581 4.751 4.170 0.000 0.000 0.332 116 I C 1.109 177.303 176.117 0.128 0.000 1.485 116 I CA 0.210 61.515 61.300 0.008 0.000 1.131 116 I CB 0.327 38.291 38.000 -0.060 0.000 1.092 116 I HN 0.244 nan 8.210 nan 0.000 0.410 117 G N 1.105 109.989 108.800 0.140 0.000 2.195 117 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 117 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 117 G C 0.387 175.439 174.900 0.253 0.000 0.990 117 G CA -0.061 45.149 45.100 0.183 0.000 0.639 117 G HN 0.528 nan 8.290 nan 0.000 0.514 118 C N 2.039 121.458 119.300 0.199 0.000 2.633 118 C HA 0.526 4.986 4.460 0.000 0.000 0.415 118 C C 1.122 176.196 174.990 0.139 0.000 1.393 118 C CA -0.633 58.468 59.018 0.137 0.000 1.700 118 C CB -1.493 26.301 27.740 0.091 0.000 2.541 118 C HN 0.346 nan 8.230 nan 0.000 0.603 119 I N 5.875 126.485 120.570 0.067 0.000 2.428 119 I HA 0.276 4.446 4.170 0.000 0.000 0.289 119 I C 0.278 176.314 176.117 -0.135 0.000 1.019 119 I CA 0.691 61.933 61.300 -0.097 0.000 1.351 119 I CB 0.777 38.737 38.000 -0.066 0.000 1.412 119 I HN 0.602 nan 8.210 nan 0.000 0.513 120 D N 5.896 126.153 120.400 -0.238 0.000 2.461 120 D HA 0.135 4.775 4.640 0.000 0.000 0.240 120 D C -0.496 175.657 176.300 -0.244 0.000 1.094 120 D CA -0.416 53.477 54.000 -0.178 0.000 0.868 120 D CB 0.756 41.475 40.800 -0.134 0.000 1.062 120 D HN 0.559 nan 8.370 nan 0.000 0.530 121 E N 3.178 123.257 120.200 -0.202 0.000 2.282 121 E HA 0.490 4.840 4.350 0.000 0.000 0.247 121 E C -0.335 176.117 176.600 -0.247 0.000 1.113 121 E CA -0.593 55.658 56.400 -0.249 0.000 1.095 121 E CB 0.365 29.967 29.700 -0.164 0.000 1.328 121 E HN 0.539 nan 8.360 nan 0.000 0.463 122 A N 2.739 125.389 122.820 -0.283 0.000 2.599 122 A HA 0.162 4.482 4.320 0.000 0.000 0.257 122 A C 0.966 178.361 177.584 -0.315 0.000 1.641 122 A CA 0.538 52.398 52.037 -0.295 0.000 0.842 122 A CB -0.063 18.715 19.000 -0.369 0.000 1.599 122 A HN 0.740 nan 8.150 nan 0.000 0.585 123 D N -1.200 118.983 120.400 -0.362 0.000 4.054 123 D HA -0.324 4.316 4.640 0.000 0.000 0.490 123 D C 0.280 176.260 176.300 -0.534 0.000 1.378 123 D CA 2.902 56.561 54.000 -0.568 0.000 1.393 123 D CB -1.258 39.012 40.800 -0.883 0.000 0.330 123 D HN 1.071 nan 8.370 nan 0.000 0.823 124 F N -2.510 117.180 119.950 -0.434 0.000 2.645 124 F HA 0.731 5.258 4.527 0.000 0.000 0.310 124 F C -1.284 174.378 175.800 -0.231 0.000 1.102 124 F CA -1.729 56.079 58.000 -0.320 0.000 0.952 124 F CB 1.310 40.099 39.000 -0.351 0.000 1.326 124 F HN -0.038 nan 8.300 nan 0.000 0.456 125 I N 3.090 123.663 120.570 0.006 0.000 2.582 125 I HA 0.680 4.850 4.170 0.000 0.000 0.292 125 I C -0.670 175.402 176.117 -0.075 0.000 1.066 125 I CA -0.966 60.292 61.300 -0.070 0.000 1.053 125 I CB 1.820 39.754 38.000 -0.110 0.000 1.241 125 I HN 0.797 nan 8.210 nan 0.000 0.421 126 V N 2.043 121.838 119.914 -0.199 0.000 2.962 126 V HA 0.967 5.087 4.120 0.000 0.000 0.313 126 V C -0.584 175.403 176.094 -0.177 0.000 1.099 126 V CA -0.470 61.669 62.300 -0.268 0.000 0.971 126 V CB 2.081 33.562 31.823 -0.570 0.000 1.028 126 V HN 0.843 nan 8.190 nan 0.000 0.430 127 S N 1.175 116.817 115.700 -0.096 0.000 2.547 127 S HA 0.939 5.409 4.470 0.000 0.000 0.270 127 S C -0.308 174.299 174.600 0.012 0.000 1.150 127 S CA 0.717 58.912 58.200 -0.009 0.000 0.850 127 S CB 1.235 64.464 63.200 0.048 0.000 1.118 127 S HN 2.972 nan 8.310 nan 0.000 0.461 128 G N 1.360 110.187 108.800 0.045 0.000 2.353 128 G HA2 0.019 3.979 3.960 0.000 0.000 0.615 128 G HA3 0.019 3.979 3.960 0.000 0.000 0.615 128 G C 0.516 175.443 174.900 0.046 0.000 1.280 128 G CA 0.614 45.745 45.100 0.051 0.000 1.000 128 G HN 1.593 nan 8.290 nan 0.000 0.516 129 T N -2.034 112.544 114.554 0.040 0.000 3.007 129 T HA 0.334 4.684 4.350 0.000 0.000 0.270 129 T C 1.640 176.355 174.700 0.026 0.000 1.107 129 T CA 2.069 64.187 62.100 0.031 0.000 1.118 129 T CB 0.113 68.991 68.868 0.017 0.000 0.889 129 T HN 2.073 nan 8.240 nan 0.000 0.506 130 A N 1.423 124.255 122.820 0.019 0.000 2.793 130 A HA 0.596 4.916 4.320 0.000 0.000 0.301 130 A C 1.935 179.525 177.584 0.010 0.000 1.172 130 A CA 0.130 52.176 52.037 0.014 0.000 0.973 130 A CB -0.235 18.766 19.000 0.002 0.000 1.164 130 A HN 0.489 nan 8.150 nan 0.000 0.542 131 S N -0.269 115.448 115.700 0.028 0.000 2.402 131 S HA -0.169 4.301 4.470 0.000 0.000 0.229 131 S C 1.195 175.870 174.600 0.126 0.000 1.021 131 S CA 1.539 59.748 58.200 0.015 0.000 0.974 131 S CB -0.268 62.969 63.200 0.063 0.000 0.800 131 S HN 0.451 nan 8.310 nan 0.000 0.484 132 D N 1.854 122.356 120.400 0.171 0.000 2.097 132 D HA -0.060 4.580 4.640 0.000 0.000 0.195 132 D C 2.272 178.666 176.300 0.156 0.000 0.989 132 D CA 1.393 55.521 54.000 0.213 0.000 0.827 132 D CB -0.498 40.374 40.800 0.120 0.000 0.966 132 D HN 0.471 nan 8.370 nan 0.000 0.456 133 Q N 0.077 119.921 119.800 0.074 0.000 2.050 133 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 133 Q C 2.416 178.419 176.000 0.005 0.000 0.980 133 Q CA 0.728 56.551 55.803 0.034 0.000 0.840 133 Q CB -0.276 28.468 28.738 0.010 0.000 0.898 133 Q HN 0.295 nan 8.270 nan 0.000 0.424 134 L N -0.942 120.257 121.223 -0.039 0.000 2.042 134 L HA -0.182 4.158 4.340 0.000 0.000 0.210 134 L C 1.979 178.756 176.870 -0.155 0.000 1.076 134 L CA 0.924 55.683 54.840 -0.135 0.000 0.749 134 L CB -0.350 41.585 42.059 -0.206 0.000 0.893 134 L HN 0.215 nan 8.230 nan 0.000 0.432 135 F N 0.268 120.194 119.950 -0.040 0.000 2.134 135 F HA -0.133 4.394 4.527 0.000 0.000 0.299 135 F C 2.457 178.222 175.800 -0.060 0.000 1.097 135 F CA 1.402 59.397 58.000 -0.009 0.000 1.264 135 F CB -1.219 37.812 39.000 0.053 0.000 1.001 135 F HN 0.012 nan 8.300 nan 0.000 0.479 136 G N -0.360 108.531 108.800 0.151 0.000 2.433 136 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 136 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 136 G C 1.684 176.577 174.900 -0.011 0.000 1.186 136 G CA 0.966 46.104 45.100 0.063 0.000 0.779 136 G HN 0.070 nan 8.290 nan 0.000 0.543 137 M N 0.481 120.046 119.600 -0.058 0.000 2.059 137 M HA -0.048 4.432 4.480 0.000 0.000 0.259 137 M C 2.846 179.040 176.300 -0.178 0.000 1.072 137 M CA 0.761 56.000 55.300 -0.100 0.000 1.117 137 M CB -1.709 30.825 32.600 -0.110 0.000 1.320 137 M HN 0.291 nan 8.290 nan 0.000 0.408 138 C N 0.222 119.313 119.300 -0.349 0.000 2.398 138 C HA -0.177 4.283 4.460 0.000 0.000 0.276 138 C C 2.729 177.398 174.990 -0.535 0.000 1.222 138 C CA 1.352 59.945 59.018 -0.709 0.000 1.746 138 C CB -1.120 25.658 27.740 -1.603 0.000 2.039 138 C HN 0.576 nan 8.230 nan 0.000 0.470 139 E N 1.117 121.156 120.200 -0.268 0.000 2.153 139 E HA -0.133 4.217 4.350 0.000 0.000 0.194 139 E C 2.164 178.805 176.600 0.070 0.000 0.988 139 E CA 1.694 58.139 56.400 0.075 0.000 0.811 139 E CB -0.113 29.686 29.700 0.165 0.000 0.746 139 E HN 0.606 nan 8.360 nan 0.000 0.466 140 S N -0.505 115.199 115.700 0.007 0.000 2.356 140 S HA 0.053 4.523 4.470 0.000 0.000 0.219 140 S C 1.846 176.455 174.600 0.015 0.000 1.036 140 S CA 0.828 59.038 58.200 0.016 0.000 0.965 140 S CB -0.146 63.053 63.200 -0.003 0.000 0.864 140 S HN 0.250 nan 8.310 nan 0.000 0.471 141 L N -0.275 120.940 121.223 -0.013 0.000 2.179 141 L HA 0.119 4.459 4.340 0.000 0.000 0.208 141 L C 0.996 177.879 176.870 0.021 0.000 1.096 141 L CA 0.407 55.239 54.840 -0.013 0.000 0.779 141 L CB -0.436 41.596 42.059 -0.045 0.000 0.922 141 L HN 0.291 nan 8.230 nan 0.000 0.443 142 Y N 2.849 123.106 120.300 -0.071 0.000 2.480 142 Y HA 0.098 4.648 4.550 0.000 0.000 0.338 142 Y C 0.382 176.307 175.900 0.042 0.000 1.220 142 Y CA -0.529 57.568 58.100 -0.005 0.000 1.430 142 Y CB 0.423 38.919 38.460 0.059 0.000 1.311 142 Y HN 0.178 nan 8.280 nan 0.000 0.575 143 E N 5.236 124.945 120.200 -0.818 0.000 2.363 143 E HA 0.429 4.779 4.350 0.000 0.000 0.281 143 E C -3.130 172.985 176.600 -0.809 0.000 0.953 143 E CA -2.511 53.565 56.400 -0.541 0.000 0.778 143 E CB 1.746 31.303 29.700 -0.238 0.000 1.220 143 E HN 0.262 nan 8.360 nan 0.000 0.431 144 P HA 0.035 nan 4.420 nan 0.000 0.270 144 P C -0.858 176.359 177.300 -0.137 0.000 1.227 144 P CA -0.047 62.956 63.100 -0.162 0.000 0.788 144 P CB 0.121 31.818 31.700 -0.005 0.000 0.926 145 N N -1.155 117.515 118.700 -0.050 0.000 2.689 145 N HA -0.198 4.542 4.740 0.000 0.000 0.263 145 N C -0.789 174.691 175.510 -0.049 0.000 0.987 145 N CA 0.160 53.193 53.050 -0.029 0.000 0.782 145 N CB -1.486 36.992 38.487 -0.014 0.000 0.903 145 N HN 0.308 nan 8.380 nan 0.000 0.547 146 L N 0.045 121.228 121.223 -0.067 0.000 2.375 146 L HA 0.267 4.607 4.340 0.000 0.000 0.271 146 L C 1.063 177.925 176.870 -0.014 0.000 1.107 146 L CA -0.634 54.172 54.840 -0.057 0.000 0.806 146 L CB 0.625 42.634 42.059 -0.083 0.000 1.146 146 L HN 0.177 nan 8.230 nan 0.000 0.447 147 E N 2.591 122.787 120.200 -0.007 0.000 2.373 147 E HA 0.110 4.460 4.350 0.000 0.000 0.263 147 E C -1.636 174.977 176.600 0.022 0.000 1.073 147 E CA -1.823 54.581 56.400 0.006 0.000 0.894 147 E CB 0.735 30.437 29.700 0.003 0.000 1.008 147 E HN 0.312 nan 8.360 nan 0.000 0.420 148 P HA -0.230 nan 4.420 nan 0.000 0.219 148 P C 0.657 177.996 177.300 0.065 0.000 1.161 148 P CA 1.692 64.814 63.100 0.037 0.000 0.909 148 P CB 0.321 32.028 31.700 0.012 0.000 0.793 149 E N -1.093 119.132 120.200 0.041 0.000 2.153 149 E HA -0.152 4.198 4.350 0.000 0.000 0.194 149 E C 1.664 178.333 176.600 0.116 0.000 0.988 149 E CA 1.183 57.617 56.400 0.057 0.000 0.811 149 E CB -0.730 28.978 29.700 0.014 0.000 0.746 149 E HN 0.352 nan 8.360 nan 0.000 0.466 150 D N -0.287 120.156 120.400 0.071 0.000 2.162 150 D HA -0.053 4.587 4.640 0.000 0.000 0.205 150 D C 1.874 178.204 176.300 0.050 0.000 0.964 150 D CA 0.320 54.350 54.000 0.051 0.000 0.847 150 D CB -0.191 40.615 40.800 0.010 0.000 0.988 150 D HN 0.082 nan 8.370 nan 0.000 0.480 151 L N 0.528 121.784 121.223 0.057 0.000 2.079 151 L HA -0.120 4.220 4.340 0.000 0.000 0.210 151 L C 2.056 178.964 176.870 0.063 0.000 1.081 151 L CA 1.253 56.124 54.840 0.051 0.000 0.752 151 L CB -0.677 41.422 42.059 0.066 0.000 0.896 151 L HN -0.060 nan 8.230 nan 0.000 0.433 152 F N 0.357 120.297 119.950 -0.016 0.000 2.126 152 F HA -0.198 4.329 4.527 0.000 0.000 0.299 152 F C 2.289 178.076 175.800 -0.022 0.000 1.096 152 F CA 1.846 59.833 58.000 -0.022 0.000 1.255 152 F CB -0.194 38.790 39.000 -0.028 0.000 0.997 152 F HN 0.168 nan 8.300 nan 0.000 0.479 153 E N -0.177 119.963 120.200 -0.101 0.000 2.106 153 E HA -0.127 4.223 4.350 0.000 0.000 0.192 153 E C 2.260 178.739 176.600 -0.201 0.000 0.984 153 E CA 1.692 57.980 56.400 -0.187 0.000 0.806 153 E CB -0.862 28.837 29.700 -0.003 0.000 0.750 153 E HN 0.413 nan 8.360 nan 0.000 0.458 154 T N 1.817 116.296 114.554 -0.124 0.000 2.701 154 T HA -0.103 4.247 4.350 0.000 0.000 0.263 154 T C 2.085 176.711 174.700 -0.122 0.000 1.040 154 T CA 0.903 62.945 62.100 -0.097 0.000 1.147 154 T CB -0.271 68.569 68.868 -0.046 0.000 0.865 154 T HN 0.064 nan 8.240 nan 0.000 0.426 155 I N 1.062 121.553 120.570 -0.132 0.000 2.226 155 I HA -0.165 4.005 4.170 0.000 0.000 0.245 155 I C 2.400 178.396 176.117 -0.201 0.000 1.100 155 I CA 1.218 62.439 61.300 -0.132 0.000 1.374 155 I CB -0.204 37.741 38.000 -0.092 0.000 1.057 155 I HN 0.075 nan 8.210 nan 0.000 0.413 156 S N 0.207 115.704 115.700 -0.338 0.000 2.356 156 S HA -0.200 4.270 4.470 0.000 0.000 0.223 156 S C 1.902 176.372 174.600 -0.216 0.000 1.032 156 S CA 1.176 59.164 58.200 -0.352 0.000 1.005 156 S CB -0.329 62.500 63.200 -0.618 0.000 0.867 156 S HN 0.500 nan 8.310 nan 0.000 0.449 157 Q N 0.911 120.596 119.800 -0.192 0.000 2.119 157 Q HA 0.055 4.396 4.340 0.000 0.000 0.201 157 Q C 2.458 178.394 176.000 -0.106 0.000 0.972 157 Q CA 1.334 57.062 55.803 -0.124 0.000 0.847 157 Q CB -0.718 27.959 28.738 -0.102 0.000 0.903 157 Q HN 0.566 nan 8.270 nan 0.000 0.433 158 A N 0.797 123.544 122.820 -0.121 0.000 1.877 158 A HA -0.163 4.157 4.320 0.000 0.000 0.216 158 A C 2.182 179.702 177.584 -0.107 0.000 1.186 158 A CA 1.316 53.280 52.037 -0.120 0.000 0.620 158 A CB -0.764 18.145 19.000 -0.153 0.000 0.822 158 A HN 0.324 nan 8.150 nan 0.000 0.443 159 L N -0.743 120.415 121.223 -0.108 0.000 1.955 159 L HA -0.164 4.176 4.340 0.000 0.000 0.213 159 L C 2.270 179.105 176.870 -0.060 0.000 1.072 159 L CA 1.702 56.492 54.840 -0.083 0.000 0.755 159 L CB -0.516 41.493 42.059 -0.084 0.000 0.888 159 L HN 0.273 nan 8.230 nan 0.000 0.432 160 L N 0.312 121.497 121.223 -0.063 0.000 1.997 160 L HA -0.301 4.039 4.340 0.000 0.000 0.216 160 L C 2.396 179.250 176.870 -0.027 0.000 1.074 160 L CA 1.863 56.680 54.840 -0.038 0.000 0.763 160 L CB -1.725 40.307 42.059 -0.045 0.000 0.890 160 L HN 0.473 nan 8.230 nan 0.000 0.434 161 N N -0.897 117.781 118.700 -0.037 0.000 2.396 161 N HA -0.058 4.682 4.740 0.000 0.000 0.180 161 N C 1.722 177.218 175.510 -0.023 0.000 1.028 161 N CA 1.143 54.177 53.050 -0.027 0.000 0.893 161 N CB 0.092 38.559 38.487 -0.032 0.000 0.967 161 N HN 0.375 nan 8.380 nan 0.000 0.440 162 A N 1.277 124.078 122.820 -0.032 0.000 1.874 162 A HA 0.160 4.480 4.320 0.000 0.000 0.214 162 A C 2.399 179.975 177.584 -0.013 0.000 1.189 162 A CA 1.387 53.408 52.037 -0.026 0.000 0.615 162 A CB -0.701 18.273 19.000 -0.044 0.000 0.830 162 A HN 0.250 nan 8.150 nan 0.000 0.443 163 A N 0.158 122.971 122.820 -0.011 0.000 1.940 163 A HA -0.208 4.112 4.320 0.000 0.000 0.219 163 A C 1.556 179.146 177.584 0.010 0.000 1.176 163 A CA 1.964 54.003 52.037 0.003 0.000 0.631 163 A CB -0.586 18.422 19.000 0.014 0.000 0.814 163 A HN 0.434 nan 8.150 nan 0.000 0.446 164 D N -1.121 119.284 120.400 0.008 0.000 2.371 164 D HA -0.008 4.632 4.640 0.000 0.000 0.221 164 D C 1.438 177.742 176.300 0.008 0.000 0.986 164 D CA 0.441 54.449 54.000 0.013 0.000 0.899 164 D CB -0.016 40.792 40.800 0.013 0.000 0.902 164 D HN 0.197 nan 8.370 nan 0.000 0.530 165 R N 0.541 121.043 120.500 0.003 0.000 2.509 165 R HA 0.123 4.463 4.340 0.000 0.000 0.300 165 R C -0.436 175.865 176.300 0.001 0.000 0.985 165 R CA -0.114 55.987 56.100 0.003 0.000 1.092 165 R CB 0.554 30.856 30.300 0.003 0.000 1.237 165 R HN 0.029 nan 8.270 nan 0.000 0.546 166 D N -0.733 119.666 120.400 -0.001 0.000 2.593 166 D HA 0.330 4.970 4.640 0.000 0.000 0.251 166 D C 0.578 176.866 176.300 -0.019 0.000 1.140 166 D CA -0.340 53.656 54.000 -0.007 0.000 0.855 166 D CB 1.872 42.670 40.800 -0.004 0.000 1.267 166 D HN -0.019 nan 8.370 nan 0.000 0.532 167 A N 3.689 126.492 122.820 -0.028 0.000 1.969 167 A HA -0.015 4.305 4.320 0.000 0.000 0.218 167 A C 1.800 179.334 177.584 -0.084 0.000 1.169 167 A CA 0.862 52.869 52.037 -0.049 0.000 0.635 167 A CB -0.334 18.639 19.000 -0.046 0.000 0.810 167 A HN 0.674 nan 8.150 nan 0.000 0.445 168 L N -0.436 120.745 121.223 -0.070 0.000 2.611 168 L HA 0.172 4.512 4.340 0.000 0.000 0.229 168 L C 0.182 177.008 176.870 -0.074 0.000 1.137 168 L CA -0.182 54.604 54.840 -0.090 0.000 0.901 168 L CB 0.030 42.051 42.059 -0.062 0.000 1.098 168 L HN 0.119 nan 8.230 nan 0.000 0.456 169 S N -0.780 114.891 115.700 -0.049 0.000 2.566 169 S HA 0.867 5.337 4.470 0.000 0.000 0.298 169 S C 0.310 174.916 174.600 0.009 0.000 1.083 169 S CA 0.078 58.272 58.200 -0.011 0.000 0.978 169 S CB 2.358 65.561 63.200 0.006 0.000 1.073 169 S HN 0.434 nan 8.310 nan 0.000 0.491 170 G N 0.821 109.660 108.800 0.064 0.000 2.301 170 G HA2 0.044 4.004 3.960 0.000 0.000 0.194 170 G HA3 0.044 4.004 3.960 0.000 0.000 0.194 170 G C -1.257 173.811 174.900 0.279 0.000 1.266 170 G CA -0.064 45.115 45.100 0.131 0.000 1.210 170 G HN 0.880 nan 8.290 nan 0.000 0.524 171 W N 0.445 121.765 121.300 0.034 0.000 4.435 171 W HA 0.280 4.940 4.660 0.000 0.000 0.351 171 W C 1.231 177.783 176.519 0.056 0.000 1.319 171 W CA 2.453 59.824 57.345 0.044 0.000 0.791 171 W CB -1.353 28.137 29.460 0.050 0.000 2.419 171 W HN 2.677 nan 8.180 nan 0.000 1.406 172 G N -0.942 107.977 108.800 0.197 0.000 2.484 172 G HA2 0.583 4.543 3.960 0.000 0.000 0.685 172 G HA3 0.583 4.543 3.960 0.000 0.000 0.685 172 G C -0.841 174.124 174.900 0.107 0.000 1.294 172 G CA -0.246 44.934 45.100 0.133 0.000 0.879 172 G HN 1.565 nan 8.290 nan 0.000 0.646 173 A N -0.988 121.871 122.820 0.064 0.000 2.604 173 A HA 1.010 5.330 4.320 0.000 0.000 0.295 173 A C -1.003 176.510 177.584 -0.118 0.000 1.067 173 A CA 0.118 52.150 52.037 -0.008 0.000 0.683 173 A CB 1.892 20.888 19.000 -0.006 0.000 1.281 173 A HN 2.381 nan 8.150 nan 0.000 0.407 174 V N 1.536 121.326 119.914 -0.207 0.000 2.709 174 V HA 0.772 4.892 4.120 0.000 0.000 0.308 174 V C -1.352 174.611 176.094 -0.219 0.000 1.062 174 V CA -0.430 61.624 62.300 -0.410 0.000 0.901 174 V CB 1.902 33.297 31.823 -0.713 0.000 1.003 174 V HN 1.052 nan 8.190 nan 0.000 0.425 175 V N 6.825 126.616 119.914 -0.205 0.000 2.604 175 V HA 0.548 4.668 4.120 0.000 0.000 0.305 175 V C -1.315 174.703 176.094 -0.127 0.000 1.043 175 V CA -0.637 61.633 62.300 -0.049 0.000 0.888 175 V CB 1.917 33.793 31.823 0.087 0.000 0.995 175 V HN 0.844 nan 8.190 nan 0.000 0.429 176 Y N 4.202 124.459 120.300 -0.071 0.000 2.328 176 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 176 Y C 0.040 175.857 175.900 -0.138 0.000 0.966 176 Y CA -0.792 57.220 58.100 -0.146 0.000 1.136 176 Y CB 1.619 39.904 38.460 -0.292 0.000 1.170 176 Y HN 0.357 nan 8.280 nan 0.000 0.470 177 I N 5.994 126.575 120.570 0.019 0.000 2.339 177 I HA 0.341 4.511 4.170 0.000 0.000 0.290 177 I C -0.285 175.797 176.117 -0.058 0.000 0.994 177 I CA -0.692 60.610 61.300 0.002 0.000 1.191 177 I CB 0.912 38.919 38.000 0.012 0.000 1.343 177 I HN 0.538 nan 8.210 nan 0.000 0.458 178 I N 6.716 127.237 120.570 -0.083 0.000 2.406 178 I HA 0.419 4.589 4.170 0.000 0.000 0.290 178 I C 0.034 176.135 176.117 -0.026 0.000 0.999 178 I CA -0.636 60.604 61.300 -0.099 0.000 1.124 178 I CB 1.596 39.472 38.000 -0.205 0.000 1.289 178 I HN 0.489 nan 8.210 nan 0.000 0.441 182 D N 1.404 121.806 120.400 0.003 0.000 2.323 182 D HA -0.026 4.614 4.640 0.000 0.000 0.218 182 D C 0.491 176.795 176.300 0.007 0.000 0.973 182 D CA 0.484 54.484 54.000 -0.000 0.000 0.890 182 D CB 0.621 41.419 40.800 -0.003 0.000 1.011 182 D HN 0.426 nan 8.370 nan 0.000 0.499 183 E N -0.007 120.197 120.200 0.007 0.000 2.393 183 E HA 0.572 4.922 4.350 0.000 0.000 0.273 183 E C -1.464 175.140 176.600 0.007 0.000 0.918 183 E CA -1.122 55.283 56.400 0.008 0.000 0.773 183 E CB 2.723 32.421 29.700 -0.003 0.000 1.275 183 E HN -0.159 nan 8.360 nan 0.000 0.451 184 V N 1.698 121.620 119.914 0.014 0.000 2.525 184 V HA 0.356 4.476 4.120 0.000 0.000 0.299 184 V C -0.748 175.349 176.094 0.005 0.000 1.034 184 V CA -0.799 61.506 62.300 0.009 0.000 0.863 184 V CB 1.692 33.549 31.823 0.058 0.000 0.999 184 V HN 0.616 nan 8.190 nan 0.000 0.423 185 V N 4.402 124.298 119.914 -0.030 0.000 2.513 185 V HA 0.542 4.662 4.120 0.000 0.000 0.299 185 V C -0.113 175.907 176.094 -0.123 0.000 1.035 185 V CA -0.856 61.404 62.300 -0.067 0.000 0.889 185 V CB 1.882 33.643 31.823 -0.102 0.000 0.988 185 V HN 0.846 nan 8.190 nan 0.000 0.440 186 K N 4.822 125.120 120.400 -0.170 0.000 2.274 186 K HA 0.646 4.966 4.320 0.000 0.000 0.262 186 K C -0.777 175.704 176.600 -0.198 0.000 0.961 186 K CA -0.692 55.377 56.287 -0.363 0.000 0.833 186 K CB 1.167 33.396 32.500 -0.452 0.000 1.102 186 K HN 0.694 nan 8.250 nan 0.000 0.436 187 R N 3.291 123.672 120.500 -0.197 0.000 2.621 187 R HA 0.280 4.620 4.340 0.000 0.000 0.292 187 R C -1.307 174.980 176.300 -0.021 0.000 0.969 187 R CA -0.896 55.190 56.100 -0.023 0.000 0.887 187 R CB 1.321 31.617 30.300 -0.007 0.000 1.180 187 R HN 0.455 nan 8.270 nan 0.000 0.450 188 Y N 2.748 123.028 120.300 -0.033 0.000 2.326 188 Y HA 0.303 4.853 4.550 0.000 0.000 0.337 188 Y C 0.502 176.417 175.900 0.026 0.000 1.023 188 Y CA -0.494 57.598 58.100 -0.013 0.000 1.143 188 Y CB 0.944 39.389 38.460 -0.026 0.000 1.183 188 Y HN 0.251 nan 8.280 nan 0.000 0.485 189 L N 3.328 124.629 121.223 0.129 0.000 2.421 189 L HA 0.441 4.781 4.340 0.000 0.000 0.263 189 L C 0.054 176.977 176.870 0.088 0.000 1.122 189 L CA -1.055 53.847 54.840 0.103 0.000 0.804 189 L CB 1.020 43.104 42.059 0.043 0.000 1.150 189 L HN 0.481 nan 8.230 nan 0.000 0.457 190 K N 3.380 123.820 120.400 0.067 0.000 2.211 190 K HA 0.617 4.937 4.320 0.000 0.000 0.275 190 K C -0.723 175.899 176.600 0.037 0.000 1.024 190 K CA -0.425 55.891 56.287 0.048 0.000 0.887 190 K CB 0.947 33.470 32.500 0.037 0.000 1.084 190 K HN 0.658 nan 8.250 nan 0.000 0.463 191 M N 1.125 120.748 119.600 0.038 0.000 2.755 191 M HA 0.486 4.966 4.480 0.000 0.000 0.273 191 M C -1.113 175.215 176.300 0.046 0.000 1.278 191 M CA -1.158 54.166 55.300 0.040 0.000 0.819 191 M CB 1.471 34.100 32.600 0.047 0.000 1.694 191 M HN 0.284 nan 8.290 nan 0.000 0.460 192 R N 1.196 121.728 120.500 0.054 0.000 2.638 192 R HA 0.068 4.408 4.340 0.000 0.000 0.268 192 R C -0.245 176.119 176.300 0.106 0.000 1.006 192 R CA -0.015 56.125 56.100 0.067 0.000 1.088 192 R CB 0.174 30.515 30.300 0.068 0.000 0.950 192 R HN 0.559 nan 8.270 nan 0.000 0.419 193 Q N 2.246 122.106 119.800 0.099 0.000 2.206 193 Q HA 0.068 4.408 4.340 0.000 0.000 0.265 193 Q C -0.627 175.540 176.000 0.279 0.000 0.866 193 Q CA 0.101 55.982 55.803 0.129 0.000 1.073 193 Q CB 0.367 29.084 28.738 -0.034 0.000 1.165 193 Q HN 0.614 nan 8.270 nan 0.000 0.465 194 D N 0.000 120.555 120.400 0.259 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.135 54.000 0.226 0.000 0.868 194 D CB 0.000 40.874 40.800 0.124 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683