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 3ged_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRGVIVTGGG HGIGKQICLD FLEAGDKVCF IDIDEKRSAD FAKERPNLFY DATA SEQUENCE FHGDVADPLT LKKFVEYAME KLQRIDVLVN NACRGSKGIL SSLLYEEFDY DATA SEQUENCE ILSVGLKAPY ELSRLCRDEL IKNKGRIINI ASTRAFQSEP DSEAYASAKG DATA SEQUENCE GIVALTHALA MSLGPDVLVN CIAPGWINVT XXXEFTQEDC AAIPAGKVGT DATA SEQUENCE PKDISNMVLF LCQQDFITGE TIIVDGGMSK RMIYHGDWNW FYKID 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.070 53.050 0.033 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 R N 0.040 120.556 120.500 0.026 0.000 2.598 3 R HA 0.766 5.106 4.340 -0.000 0.000 0.279 3 R C 0.160 176.440 176.300 -0.033 0.000 0.984 3 R CA -0.579 55.515 56.100 -0.010 0.000 0.999 3 R CB 1.358 31.649 30.300 -0.014 0.000 1.114 3 R HN 0.172 nan 8.270 nan 0.000 0.493 4 G N 0.802 109.563 108.800 -0.065 0.000 2.322 4 G HA2 0.469 4.429 3.960 -0.000 0.000 0.309 4 G HA3 0.469 4.429 3.960 -0.000 0.000 0.309 4 G C -0.893 173.925 174.900 -0.137 0.000 1.121 4 G CA -0.297 44.754 45.100 -0.082 0.000 0.886 4 G HN 0.274 nan 8.290 nan 0.000 0.447 5 V N 4.007 123.830 119.914 -0.151 0.000 2.588 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 5 V C 0.119 176.153 176.094 -0.101 0.000 1.042 5 V CA -0.722 61.424 62.300 -0.256 0.000 0.877 5 V CB 1.511 32.994 31.823 -0.567 0.000 0.996 5 V HN 0.789 nan 8.190 nan 0.000 0.425 6 I N 2.545 123.072 120.570 -0.071 0.000 2.493 6 I HA 0.924 5.093 4.170 -0.000 0.000 0.298 6 I C -0.964 175.257 176.117 0.173 0.000 0.998 6 I CA -0.905 60.443 61.300 0.080 0.000 1.137 6 I CB 2.073 40.045 38.000 -0.048 0.000 1.310 6 I HN 0.275 nan 8.210 nan 0.000 0.445 7 V N 3.315 123.440 119.914 0.351 0.000 2.760 7 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 7 V C 0.217 176.526 176.094 0.358 0.000 1.077 7 V CA -0.388 62.099 62.300 0.311 0.000 0.910 7 V CB 2.218 34.221 31.823 0.300 0.000 1.008 7 V HN 0.983 nan 8.190 nan 0.000 0.424 8 T N -0.192 114.506 114.554 0.240 0.000 2.929 8 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 8 T C 0.911 175.715 174.700 0.174 0.000 1.014 8 T CA 0.193 62.398 62.100 0.176 0.000 1.051 8 T CB 1.498 70.430 68.868 0.108 0.000 1.028 8 T HN 2.150 nan 8.240 nan 0.000 0.485 9 G N 0.591 109.512 108.800 0.201 0.000 2.273 9 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.280 9 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.280 9 G C 0.842 175.824 174.900 0.136 0.000 1.047 9 G CA 0.132 45.359 45.100 0.211 0.000 0.869 9 G HN 1.457 nan 8.290 nan 0.000 0.502 10 G N -0.563 108.406 108.800 0.283 0.000 2.920 10 G HA2 0.368 4.328 3.960 -0.000 0.000 0.208 10 G HA3 0.368 4.328 3.960 -0.000 0.000 0.208 10 G C 1.348 176.007 174.900 -0.401 0.000 1.159 10 G CA 0.984 46.073 45.100 -0.019 0.000 0.784 10 G HN 1.253 nan 8.290 nan 0.000 0.535 11 G N -0.374 108.431 108.800 0.009 0.000 3.042 11 G HA2 0.412 4.372 3.960 -0.000 0.000 0.212 11 G HA3 0.412 4.372 3.960 -0.000 0.000 0.212 11 G C 0.282 175.122 174.900 -0.101 0.000 1.166 11 G CA 0.305 45.376 45.100 -0.047 0.000 0.767 11 G HN 0.752 nan 8.290 nan 0.000 0.546 12 H N -5.133 113.788 119.070 -0.248 0.000 3.014 12 H HA 0.579 5.135 4.556 -0.000 0.000 0.337 12 H C 0.841 176.077 175.328 -0.154 0.000 1.320 12 H CA -0.660 55.267 56.048 -0.202 0.000 1.128 12 H CB 0.773 30.482 29.762 -0.089 0.000 1.862 12 H HN 0.521 nan 8.280 nan 0.000 0.536 13 G N 0.653 109.351 108.800 -0.170 0.000 2.634 13 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.309 13 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.309 13 G C 1.029 175.812 174.900 -0.195 0.000 1.265 13 G CA 0.865 45.869 45.100 -0.160 0.000 0.998 13 G HN 0.798 nan 8.290 nan 0.000 0.551 14 I N 1.746 122.215 120.570 -0.167 0.000 2.226 14 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 14 I C 3.119 179.165 176.117 -0.120 0.000 1.100 14 I CA 1.875 63.112 61.300 -0.105 0.000 1.374 14 I CB -0.776 37.193 38.000 -0.052 0.000 1.057 14 I HN 0.628 nan 8.210 nan 0.000 0.413 15 G N 0.715 109.400 108.800 -0.192 0.000 2.440 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 15 G C 1.704 176.518 174.900 -0.143 0.000 1.154 15 G CA 0.882 45.906 45.100 -0.126 0.000 0.767 15 G HN 0.325 nan 8.290 nan 0.000 0.552 16 K N -0.255 119.971 120.400 -0.290 0.000 2.057 16 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 16 K C 2.519 179.011 176.600 -0.180 0.000 1.049 16 K CA 1.655 57.675 56.287 -0.444 0.000 0.931 16 K CB -0.128 31.965 32.500 -0.678 0.000 0.714 16 K HN 0.301 nan 8.250 nan 0.000 0.440 17 Q N 1.028 120.753 119.800 -0.124 0.000 2.123 17 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 17 Q C 1.776 177.782 176.000 0.010 0.000 0.966 17 Q CA 1.405 57.181 55.803 -0.045 0.000 0.845 17 Q CB -0.075 28.630 28.738 -0.056 0.000 0.907 17 Q HN 0.437 nan 8.270 nan 0.000 0.439 18 I N -0.656 119.931 120.570 0.028 0.000 2.179 18 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 18 I C 2.176 178.431 176.117 0.230 0.000 1.088 18 I CA 0.887 62.244 61.300 0.095 0.000 1.357 18 I CB -0.376 37.717 38.000 0.156 0.000 1.051 18 I HN 0.293 nan 8.210 nan 0.000 0.409 19 C N 0.641 120.085 119.300 0.240 0.000 2.413 19 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 19 C C 2.760 177.915 174.990 0.276 0.000 1.236 19 C CA 0.647 59.852 59.018 0.312 0.000 1.735 19 C CB -1.040 26.886 27.740 0.309 0.000 2.031 19 C HN 0.452 nan 8.230 nan 0.000 0.474 20 L N 0.638 122.014 121.223 0.255 0.000 2.042 20 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 20 L C 2.282 179.214 176.870 0.103 0.000 1.076 20 L CA 1.653 56.602 54.840 0.181 0.000 0.749 20 L CB -0.724 41.434 42.059 0.165 0.000 0.893 20 L HN 0.320 nan 8.230 nan 0.000 0.432 21 D N -0.438 119.990 120.400 0.045 0.000 2.117 21 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 21 D C 2.080 178.340 176.300 -0.067 0.000 0.987 21 D CA 1.326 55.291 54.000 -0.057 0.000 0.829 21 D CB -0.194 40.507 40.800 -0.166 0.000 0.961 21 D HN 0.210 nan 8.370 nan 0.000 0.460 22 F N 0.415 120.404 119.950 0.065 0.000 2.186 22 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 22 F C 2.296 178.129 175.800 0.056 0.000 1.090 22 F CA 0.442 58.480 58.000 0.063 0.000 1.307 22 F CB -0.173 38.873 39.000 0.077 0.000 1.019 22 F HN -0.065 nan 8.300 nan 0.000 0.489 23 L N -0.089 121.269 121.223 0.226 0.000 2.046 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 23 L C 2.445 179.371 176.870 0.093 0.000 1.077 23 L CA 1.728 56.647 54.840 0.131 0.000 0.747 23 L CB -0.687 41.419 42.059 0.077 0.000 0.896 23 L HN 0.196 nan 8.230 nan 0.000 0.432 24 E N 0.532 120.777 120.200 0.075 0.000 2.153 24 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 24 E C 2.064 178.692 176.600 0.048 0.000 0.988 24 E CA 1.010 57.438 56.400 0.046 0.000 0.811 24 E CB 0.029 29.744 29.700 0.026 0.000 0.746 24 E HN 0.453 nan 8.360 nan 0.000 0.466 25 A N -0.067 122.791 122.820 0.064 0.000 2.209 25 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 25 A C 1.739 179.376 177.584 0.089 0.000 1.158 25 A CA 1.063 53.143 52.037 0.071 0.000 0.742 25 A CB -0.419 18.631 19.000 0.084 0.000 0.790 25 A HN 0.517 nan 8.150 nan 0.000 0.472 26 G N -0.970 107.886 108.800 0.093 0.000 2.163 26 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.213 26 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.213 26 G C -0.321 174.633 174.900 0.092 0.000 0.991 26 G CA 0.119 45.266 45.100 0.078 0.000 0.653 26 G HN 0.490 nan 8.290 nan 0.000 0.518 27 D N 0.356 120.836 120.400 0.132 0.000 2.388 27 D HA 0.499 5.139 4.640 -0.000 0.000 0.254 27 D C 0.420 176.786 176.300 0.111 0.000 1.111 27 D CA -0.037 54.036 54.000 0.121 0.000 0.993 27 D CB 0.881 41.774 40.800 0.155 0.000 1.118 27 D HN 0.208 nan 8.370 nan 0.000 0.502 28 K N 0.192 120.649 120.400 0.095 0.000 2.164 28 K HA 0.572 4.892 4.320 -0.000 0.000 0.258 28 K C -0.970 175.718 176.600 0.147 0.000 0.951 28 K CA -0.801 55.574 56.287 0.147 0.000 0.844 28 K CB 2.058 34.664 32.500 0.176 0.000 1.099 28 K HN 0.102 nan 8.250 nan 0.000 0.435 29 V N 1.974 122.030 119.914 0.237 0.000 2.638 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 29 V C -0.975 175.366 176.094 0.412 0.000 1.052 29 V CA -0.950 61.496 62.300 0.244 0.000 0.885 29 V CB 1.795 33.764 31.823 0.244 0.000 0.999 29 V HN 0.931 nan 8.190 nan 0.000 0.424 30 C N 7.152 126.678 119.300 0.376 0.000 2.369 30 C HA 0.892 5.352 4.460 -0.000 0.000 0.322 30 C C -0.617 174.759 174.990 0.644 0.000 1.258 30 C CA -0.773 58.538 59.018 0.489 0.000 1.487 30 C CB -0.099 27.799 27.740 0.263 0.000 2.165 30 C HN 0.825 nan 8.230 nan 0.000 0.483 31 F N 5.301 125.592 119.950 0.568 0.000 2.577 31 F HA 0.788 5.315 4.527 -0.000 0.000 0.318 31 F C -0.936 175.073 175.800 0.348 0.000 1.065 31 F CA -1.491 56.802 58.000 0.489 0.000 0.929 31 F CB 0.860 40.106 39.000 0.410 0.000 1.237 31 F HN 0.601 nan 8.300 nan 0.000 0.468 32 I N 2.194 122.746 120.570 -0.029 0.000 2.525 32 I HA 0.516 4.686 4.170 -0.000 0.000 0.301 32 I C -1.427 174.822 176.117 0.221 0.000 0.992 32 I CA -0.185 60.939 61.300 -0.293 0.000 1.162 32 I CB 1.469 38.821 38.000 -1.081 0.000 1.332 32 I HN 0.881 nan 8.210 nan 0.000 0.458 33 D N 4.971 125.567 120.400 0.326 0.000 2.706 33 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 33 D C -0.082 176.450 176.300 0.386 0.000 1.241 33 D CA -0.467 53.796 54.000 0.438 0.000 0.784 33 D CB 2.246 43.437 40.800 0.653 0.000 1.521 33 D HN 0.541 nan 8.370 nan 0.000 0.461 34 I N 1.880 122.607 120.570 0.262 0.000 2.676 34 I HA -0.018 4.152 4.170 -0.000 0.000 0.259 34 I C 0.316 176.637 176.117 0.339 0.000 1.194 34 I CA 0.870 62.309 61.300 0.232 0.000 1.473 34 I CB 0.018 38.101 38.000 0.139 0.000 1.096 34 I HN 0.295 nan 8.210 nan 0.000 0.443 35 D N -0.050 120.497 120.400 0.246 0.000 2.443 35 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 35 D C 1.214 177.548 176.300 0.056 0.000 1.097 35 D CA -0.040 54.032 54.000 0.119 0.000 0.865 35 D CB 0.691 41.503 40.800 0.019 0.000 1.034 35 D HN 0.229 nan 8.370 nan 0.000 0.511 36 E N 3.100 123.247 120.200 -0.089 0.000 2.058 36 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 36 E C 1.448 177.979 176.600 -0.115 0.000 0.997 36 E CA 1.039 57.338 56.400 -0.169 0.000 0.801 36 E CB 0.262 29.663 29.700 -0.498 0.000 0.746 36 E HN 0.215 nan 8.360 nan 0.000 0.450 37 K N 1.317 121.662 120.400 -0.091 0.000 2.002 37 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 37 K C 2.274 178.843 176.600 -0.052 0.000 1.048 37 K CA 2.256 58.508 56.287 -0.059 0.000 0.930 37 K CB -0.413 32.062 32.500 -0.042 0.000 0.714 37 K HN 0.225 nan 8.250 nan 0.000 0.438 38 R N -0.342 120.129 120.500 -0.050 0.000 2.096 38 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 38 R C 2.016 178.304 176.300 -0.020 0.000 1.127 38 R CA 1.859 57.943 56.100 -0.028 0.000 0.968 38 R CB -0.647 29.635 30.300 -0.030 0.000 0.861 38 R HN 0.048 nan 8.270 nan 0.000 0.440 39 S N 1.228 116.847 115.700 -0.136 0.000 2.371 39 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 39 S C 2.211 176.635 174.600 -0.292 0.000 1.029 39 S CA 0.953 58.987 58.200 -0.277 0.000 0.978 39 S CB -0.144 62.379 63.200 -1.128 0.000 0.833 39 S HN 0.576 nan 8.310 nan 0.000 0.466 40 A N 2.219 124.869 122.820 -0.283 0.000 1.902 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 40 A C 1.816 179.431 177.584 0.053 0.000 1.181 40 A CA 1.760 53.788 52.037 -0.015 0.000 0.623 40 A CB -0.758 18.267 19.000 0.042 0.000 0.818 40 A HN 0.334 nan 8.150 nan 0.000 0.443 41 D N -1.027 119.402 120.400 0.048 0.000 2.123 41 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 41 D C 1.590 177.981 176.300 0.151 0.000 0.992 41 D CA 1.272 55.319 54.000 0.078 0.000 0.833 41 D CB -0.467 40.369 40.800 0.060 0.000 0.954 41 D HN 0.417 nan 8.370 nan 0.000 0.455 42 F N 1.647 121.602 119.950 0.009 0.000 2.126 42 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 42 F C 2.109 177.954 175.800 0.075 0.000 1.096 42 F CA 1.401 59.413 58.000 0.020 0.000 1.255 42 F CB -0.577 38.410 39.000 -0.021 0.000 0.997 42 F HN -0.058 nan 8.300 nan 0.000 0.479 43 A N -0.301 122.547 122.820 0.048 0.000 2.119 43 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 43 A C 1.163 178.718 177.584 -0.049 0.000 1.152 43 A CA 0.194 52.206 52.037 -0.041 0.000 0.708 43 A CB -0.643 18.454 19.000 0.162 0.000 0.805 43 A HN 0.207 nan 8.150 nan 0.000 0.460 44 K N 1.207 121.609 120.400 0.003 0.000 2.451 44 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 44 K C 0.167 176.753 176.600 -0.024 0.000 1.020 44 K CA 0.347 56.635 56.287 0.003 0.000 1.008 44 K CB 0.031 32.546 32.500 0.026 0.000 0.917 44 K HN 0.274 nan 8.250 nan 0.000 0.478 45 E N 2.117 122.299 120.200 -0.030 0.000 2.722 45 E HA -0.284 4.066 4.350 -0.000 0.000 0.265 45 E C -0.933 175.632 176.600 -0.059 0.000 1.081 45 E CA 0.865 57.245 56.400 -0.034 0.000 0.781 45 E CB -0.936 28.756 29.700 -0.014 0.000 1.372 45 E HN 0.600 nan 8.360 nan 0.000 0.423 46 R N 0.356 120.795 120.500 -0.102 0.000 2.443 46 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 46 R C -1.563 174.618 176.300 -0.198 0.000 1.425 46 R CA -1.443 54.575 56.100 -0.137 0.000 1.300 46 R CB 1.181 31.370 30.300 -0.186 0.000 1.129 46 R HN -0.113 nan 8.270 nan 0.000 0.577 47 P HA -0.128 nan 4.420 nan 0.000 0.222 47 P C 0.043 177.131 177.300 -0.353 0.000 1.147 47 P CA 1.035 64.008 63.100 -0.213 0.000 0.790 47 P CB 0.402 32.048 31.700 -0.090 0.000 0.780 48 N N -0.397 118.154 118.700 -0.249 0.000 2.268 48 N HA 0.096 4.836 4.740 -0.000 0.000 0.204 48 N C 0.044 175.420 175.510 -0.224 0.000 1.124 48 N CA -0.006 52.943 53.050 -0.169 0.000 0.838 48 N CB 0.243 38.729 38.487 -0.002 0.000 0.994 48 N HN 0.186 nan 8.380 nan 0.000 0.489 49 L N 0.766 121.724 121.223 -0.441 0.000 2.343 49 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 49 L C -1.497 175.191 176.870 -0.304 0.000 0.996 49 L CA -0.642 54.074 54.840 -0.206 0.000 0.831 49 L CB 0.585 42.520 42.059 -0.207 0.000 1.232 49 L HN -0.185 nan 8.230 nan 0.000 0.413 50 F N 4.999 125.089 119.950 0.233 0.000 2.495 50 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 50 F C -0.741 175.201 175.800 0.236 0.000 1.103 50 F CA -0.574 57.577 58.000 0.251 0.000 0.949 50 F CB 1.621 40.753 39.000 0.220 0.000 1.142 50 F HN 0.427 nan 8.300 nan 0.000 0.457 51 Y N 3.650 124.029 120.300 0.132 0.000 2.377 51 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 51 Y C -1.879 173.954 175.900 -0.113 0.000 1.011 51 Y CA -2.432 55.429 58.100 -0.398 0.000 1.093 51 Y CB 1.397 39.600 38.460 -0.428 0.000 1.201 51 Y HN 0.504 nan 8.280 nan 0.000 0.455 52 F N 6.869 126.211 119.950 -1.014 0.000 2.460 52 F HA 0.332 4.859 4.527 -0.000 0.000 0.341 52 F C -1.081 173.998 175.800 -1.202 0.000 1.130 52 F CA -0.751 56.653 58.000 -0.993 0.000 0.962 52 F CB 0.441 39.198 39.000 -0.405 0.000 1.171 52 F HN 0.733 nan 8.300 nan 0.000 0.436 53 H N 4.402 122.524 119.070 -1.580 0.000 2.690 53 H HA 0.663 5.219 4.556 -0.000 0.000 0.314 53 H C -0.109 174.843 175.328 -0.627 0.000 1.069 53 H CA 0.342 55.882 56.048 -0.846 0.000 1.436 53 H CB 0.687 30.155 29.762 -0.490 0.000 1.462 53 H HN 0.901 nan 8.280 nan 0.000 0.511 54 G N 3.483 111.921 108.800 -0.603 0.000 2.356 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.294 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.294 54 G C -1.752 173.023 174.900 -0.210 0.000 1.423 54 G CA -0.885 43.944 45.100 -0.451 0.000 0.806 54 G HN 0.620 nan 8.290 nan 0.000 0.527 55 D N 0.473 120.800 120.400 -0.121 0.000 2.329 55 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 55 D C 1.843 178.134 176.300 -0.014 0.000 1.088 55 D CA -0.116 53.870 54.000 -0.024 0.000 0.835 55 D CB 1.737 42.559 40.800 0.037 0.000 1.078 55 D HN 0.636 nan 8.370 nan 0.000 0.495 56 V N 2.596 122.493 119.914 -0.029 0.000 3.078 56 V HA -0.051 4.069 4.120 -0.000 0.000 0.265 56 V C 1.885 177.948 176.094 -0.051 0.000 1.122 56 V CA 1.458 63.737 62.300 -0.036 0.000 1.141 56 V CB -1.006 30.793 31.823 -0.040 0.000 0.735 56 V HN 0.507 nan 8.190 nan 0.000 0.498 57 A N 0.572 123.346 122.820 -0.077 0.000 2.121 57 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 57 A C 1.255 178.832 177.584 -0.012 0.000 1.154 57 A CA 1.320 53.289 52.037 -0.114 0.000 0.679 57 A CB -0.482 18.422 19.000 -0.161 0.000 0.795 57 A HN 0.666 nan 8.150 nan 0.000 0.458 58 D N -1.210 119.201 120.400 0.018 0.000 2.329 58 D HA 0.352 4.992 4.640 -0.000 0.000 0.232 58 D C -1.888 174.430 176.300 0.031 0.000 1.088 58 D CA -2.482 51.539 54.000 0.035 0.000 0.835 58 D CB 1.513 42.338 40.800 0.043 0.000 1.078 58 D HN -0.047 nan 8.370 nan 0.000 0.495 59 P HA -0.088 nan 4.420 nan 0.000 0.218 59 P C 1.620 178.937 177.300 0.030 0.000 1.149 59 P CA 0.825 63.943 63.100 0.029 0.000 0.817 59 P CB 0.294 32.014 31.700 0.033 0.000 0.785 60 L N -1.340 119.904 121.223 0.034 0.000 2.141 60 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 60 L C 2.337 179.238 176.870 0.051 0.000 1.094 60 L CA 1.526 56.387 54.840 0.035 0.000 0.763 60 L CB -1.649 40.431 42.059 0.035 0.000 0.908 60 L HN 0.007 nan 8.230 nan 0.000 0.437 61 T N 0.459 115.052 114.554 0.064 0.000 2.821 61 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 61 T C 2.011 176.766 174.700 0.092 0.000 1.046 61 T CA 1.080 63.247 62.100 0.111 0.000 1.139 61 T CB -0.166 68.761 68.868 0.099 0.000 0.871 61 T HN 0.194 nan 8.240 nan 0.000 0.454 62 L N 0.740 122.001 121.223 0.063 0.000 2.046 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 62 L C 2.688 179.571 176.870 0.022 0.000 1.077 62 L CA 1.424 56.309 54.840 0.075 0.000 0.747 62 L CB -0.511 41.577 42.059 0.048 0.000 0.896 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 K N 0.742 121.140 120.400 -0.004 0.000 2.057 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 63 K C 2.130 178.688 176.600 -0.069 0.000 1.049 63 K CA 1.438 57.700 56.287 -0.040 0.000 0.931 63 K CB 0.075 32.562 32.500 -0.022 0.000 0.714 63 K HN 0.197 nan 8.250 nan 0.000 0.440 64 K N -0.278 120.100 120.400 -0.038 0.000 2.148 64 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 64 K C 1.965 178.376 176.600 -0.316 0.000 1.050 64 K CA 1.326 57.583 56.287 -0.049 0.000 0.942 64 K CB -0.188 32.387 32.500 0.124 0.000 0.724 64 K HN 0.221 nan 8.250 nan 0.000 0.446 65 F N 1.130 120.643 119.950 -0.727 0.000 2.102 65 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 65 F C 1.899 177.397 175.800 -0.503 0.000 1.105 65 F CA 0.888 58.207 58.000 -1.134 0.000 1.239 65 F CB 0.032 38.576 39.000 -0.761 0.000 0.991 65 F HN -0.275 nan 8.300 nan 0.000 0.474 66 V N 0.806 120.415 119.914 -0.507 0.000 2.407 66 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 66 V C 2.077 177.954 176.094 -0.361 0.000 1.055 66 V CA 2.260 64.250 62.300 -0.516 0.000 1.049 66 V CB -0.715 30.919 31.823 -0.315 0.000 0.662 66 V HN 0.382 nan 8.190 nan 0.000 0.455 67 E N -0.870 119.185 120.200 -0.241 0.000 2.077 67 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 67 E C 2.096 178.607 176.600 -0.148 0.000 0.989 67 E CA 1.745 58.050 56.400 -0.159 0.000 0.800 67 E CB -0.273 29.378 29.700 -0.083 0.000 0.746 67 E HN 0.756 nan 8.360 nan 0.000 0.452 68 Y N 1.153 121.288 120.300 -0.276 0.000 2.163 68 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 68 Y C 2.233 177.972 175.900 -0.269 0.000 1.136 68 Y CA 1.451 59.432 58.100 -0.198 0.000 1.147 68 Y CB -0.371 38.028 38.460 -0.101 0.000 0.987 68 Y HN -0.006 nan 8.280 nan 0.000 0.509 69 A N 0.304 122.909 122.820 -0.359 0.000 1.933 69 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 69 A C 2.192 179.528 177.584 -0.412 0.000 1.175 69 A CA 1.970 53.742 52.037 -0.442 0.000 0.628 69 A CB -0.690 17.978 19.000 -0.552 0.000 0.814 69 A HN 0.511 nan 8.150 nan 0.000 0.444 70 M N -0.350 119.044 119.600 -0.343 0.000 2.159 70 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 70 M C 1.876 178.007 176.300 -0.281 0.000 1.063 70 M CA 1.460 56.598 55.300 -0.270 0.000 1.110 70 M CB -1.349 31.125 32.600 -0.211 0.000 1.374 70 M HN 0.553 nan 8.290 nan 0.000 0.411 71 E N -0.351 119.657 120.200 -0.320 0.000 2.106 71 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 71 E C 2.014 178.362 176.600 -0.421 0.000 0.984 71 E CA 0.784 56.996 56.400 -0.313 0.000 0.806 71 E CB 0.116 29.649 29.700 -0.279 0.000 0.750 71 E HN 0.314 nan 8.360 nan 0.000 0.458 72 K N 0.257 120.268 120.400 -0.648 0.000 2.166 72 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 72 K C 2.098 178.294 176.600 -0.673 0.000 1.052 72 K CA 0.619 56.366 56.287 -0.900 0.000 0.969 72 K CB 0.089 31.633 32.500 -1.593 0.000 0.761 72 K HN 0.171 nan 8.250 nan 0.000 0.459 73 L N 0.352 121.293 121.223 -0.470 0.000 2.354 73 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 73 L C 0.665 177.424 176.870 -0.186 0.000 1.091 73 L CA 0.214 54.895 54.840 -0.265 0.000 0.828 73 L CB -0.026 41.909 42.059 -0.207 0.000 0.973 73 L HN 0.101 nan 8.230 nan 0.000 0.461 74 Q N 0.053 119.731 119.800 -0.204 0.000 2.258 74 Q HA -0.223 4.117 4.340 -0.000 0.000 0.167 74 Q C 0.064 175.990 176.000 -0.124 0.000 0.586 74 Q CA 1.792 57.506 55.803 -0.149 0.000 1.398 74 Q CB -0.931 27.739 28.738 -0.113 0.000 1.415 74 Q HN 0.758 nan 8.270 nan 0.000 0.903 75 R N -1.112 119.312 120.500 -0.127 0.000 2.664 75 R HA 0.758 5.098 4.340 -0.000 0.000 0.266 75 R C -1.071 175.156 176.300 -0.121 0.000 1.046 75 R CA -0.827 55.208 56.100 -0.109 0.000 0.885 75 R CB 1.039 31.291 30.300 -0.080 0.000 1.254 75 R HN 0.017 nan 8.270 nan 0.000 0.465 76 I N 2.187 122.686 120.570 -0.119 0.000 2.410 76 I HA 0.254 4.423 4.170 -0.000 0.000 0.286 76 I C -0.204 175.852 176.117 -0.101 0.000 1.009 76 I CA -0.570 60.654 61.300 -0.126 0.000 1.111 76 I CB 2.059 39.969 38.000 -0.150 0.000 1.262 76 I HN 0.743 nan 8.210 nan 0.000 0.443 77 D N 4.355 124.695 120.400 -0.100 0.000 2.422 77 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 77 D C 0.033 176.283 176.300 -0.083 0.000 1.047 77 D CA 0.962 54.915 54.000 -0.078 0.000 0.885 77 D CB 1.669 42.429 40.800 -0.066 0.000 1.035 77 D HN 0.159 nan 8.370 nan 0.000 0.502 78 V N 1.820 121.659 119.914 -0.124 0.000 2.808 78 V HA 0.322 4.442 4.120 -0.000 0.000 0.308 78 V C -1.147 174.875 176.094 -0.121 0.000 1.099 78 V CA -0.931 61.292 62.300 -0.127 0.000 0.920 78 V CB 2.918 34.600 31.823 -0.236 0.000 1.014 78 V HN -0.048 nan 8.190 nan 0.000 0.425 79 L N 6.003 127.190 121.223 -0.060 0.000 2.349 79 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 79 L C -0.893 175.991 176.870 0.023 0.000 0.996 79 L CA -0.113 54.712 54.840 -0.024 0.000 0.825 79 L CB 1.874 43.917 42.059 -0.026 0.000 1.243 79 L HN 0.435 nan 8.230 nan 0.000 0.412 80 V N 5.130 125.081 119.914 0.061 0.000 2.357 80 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 80 V C -0.308 175.848 176.094 0.103 0.000 1.018 80 V CA -0.703 61.658 62.300 0.101 0.000 0.841 80 V CB 1.224 33.142 31.823 0.158 0.000 0.991 80 V HN 0.737 nan 8.190 nan 0.000 0.437 81 N N 4.408 123.154 118.700 0.076 0.000 2.420 81 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 81 N C -0.632 174.909 175.510 0.053 0.000 1.033 81 N CA -0.061 53.026 53.050 0.062 0.000 0.944 81 N CB 1.329 39.837 38.487 0.035 0.000 1.113 81 N HN 0.774 nan 8.380 nan 0.000 0.502 82 N N 1.106 119.842 118.700 0.060 0.000 2.461 82 N HA 0.543 5.283 4.740 -0.000 0.000 0.284 82 N C -1.903 173.637 175.510 0.049 0.000 1.049 82 N CA -0.627 52.451 53.050 0.048 0.000 0.889 82 N CB 1.362 39.879 38.487 0.051 0.000 1.365 82 N HN 0.432 nan 8.380 nan 0.000 0.499 83 A N 2.694 125.537 122.820 0.038 0.000 2.411 83 A HA 0.388 4.708 4.320 -0.000 0.000 0.285 83 A C 0.211 177.853 177.584 0.097 0.000 1.129 83 A CA -0.696 51.375 52.037 0.056 0.000 0.736 83 A CB 0.151 19.152 19.000 0.002 0.000 1.186 83 A HN 0.874 nan 8.150 nan 0.000 0.445 84 C N 1.047 120.444 119.300 0.161 0.000 2.634 84 C HA 0.120 4.580 4.460 -0.000 0.000 0.268 84 C C 1.309 176.441 174.990 0.238 0.000 1.322 84 C CA -0.065 59.080 59.018 0.212 0.000 1.737 84 C CB -1.164 26.725 27.740 0.248 0.000 1.976 84 C HN 0.813 nan 8.230 nan 0.000 0.547 85 R N 1.699 122.316 120.500 0.196 0.000 2.488 85 R HA 0.301 4.641 4.340 -0.000 0.000 0.317 85 R C 0.802 177.229 176.300 0.212 0.000 0.941 85 R CA 0.251 56.454 56.100 0.172 0.000 1.076 85 R CB 0.044 30.438 30.300 0.156 0.000 0.917 85 R HN 0.547 nan 8.270 nan 0.000 0.407 86 G N 0.738 109.600 108.800 0.105 0.000 2.557 86 G HA2 0.404 4.364 3.960 -0.000 0.000 0.292 86 G HA3 0.404 4.364 3.960 -0.000 0.000 0.292 86 G C -0.617 174.318 174.900 0.058 0.000 1.237 86 G CA -0.250 44.853 45.100 0.006 0.000 0.978 86 G HN 0.510 nan 8.290 nan 0.000 0.498 87 S N -1.768 113.951 115.700 0.031 0.000 2.636 87 S HA 0.535 5.005 4.470 -0.000 0.000 0.268 87 S C -0.488 174.137 174.600 0.041 0.000 1.159 87 S CA -0.720 57.516 58.200 0.060 0.000 0.815 87 S CB 1.084 64.345 63.200 0.101 0.000 1.130 87 S HN 0.633 nan 8.310 nan 0.000 0.471 88 K N -0.042 120.391 120.400 0.055 0.000 2.762 88 K HA 0.814 5.134 4.320 -0.000 0.000 0.292 88 K C 0.609 177.260 176.600 0.084 0.000 1.008 88 K CA -0.337 55.980 56.287 0.050 0.000 1.142 88 K CB 0.337 32.862 32.500 0.041 0.000 1.490 88 K HN 0.761 nan 8.250 nan 0.000 0.581 89 G N -0.357 108.490 108.800 0.079 0.000 2.827 89 G HA2 0.149 4.109 3.960 -0.000 0.000 0.202 89 G HA3 0.149 4.109 3.960 -0.000 0.000 0.202 89 G C 0.143 175.087 174.900 0.073 0.000 1.185 89 G CA -0.608 44.555 45.100 0.105 0.000 0.920 89 G HN 0.497 nan 8.290 nan 0.000 0.550 90 I N 0.636 121.241 120.570 0.058 0.000 2.493 90 I HA 0.048 4.218 4.170 -0.000 0.000 0.254 90 I C 2.224 178.356 176.117 0.025 0.000 1.160 90 I CA 0.791 62.110 61.300 0.031 0.000 1.445 90 I CB -0.031 37.978 38.000 0.015 0.000 1.086 90 I HN 0.277 nan 8.210 nan 0.000 0.433 91 L N -0.525 120.715 121.223 0.027 0.000 2.217 91 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 91 L C 2.135 179.017 176.870 0.021 0.000 1.107 91 L CA 0.686 55.539 54.840 0.021 0.000 0.783 91 L CB -0.353 41.718 42.059 0.020 0.000 0.919 91 L HN 0.089 nan 8.230 nan 0.000 0.442 92 S N -1.212 114.504 115.700 0.027 0.000 2.593 92 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 92 S C 1.096 175.714 174.600 0.029 0.000 0.966 92 S CA 0.193 58.408 58.200 0.026 0.000 0.914 92 S CB 0.176 63.394 63.200 0.030 0.000 0.776 92 S HN 0.386 nan 8.310 nan 0.000 0.523 93 S N 1.070 116.788 115.700 0.029 0.000 3.631 93 S HA -0.192 4.278 4.470 -0.000 0.000 0.366 93 S C 0.078 174.704 174.600 0.043 0.000 0.993 93 S CA -0.151 58.066 58.200 0.029 0.000 1.167 93 S CB -1.661 61.552 63.200 0.022 0.000 0.909 93 S HN 0.538 nan 8.310 nan 0.000 0.478 94 L N 2.236 123.495 121.223 0.060 0.000 2.628 94 L HA 0.235 4.575 4.340 -0.000 0.000 0.274 94 L C 0.241 177.169 176.870 0.095 0.000 1.209 94 L CA 0.437 55.329 54.840 0.086 0.000 0.930 94 L CB 0.123 42.257 42.059 0.126 0.000 1.183 94 L HN 0.376 nan 8.230 nan 0.000 0.492 95 L N 6.103 127.385 121.223 0.098 0.000 2.467 95 L HA -0.021 4.319 4.340 -0.000 0.000 0.270 95 L C 1.088 178.065 176.870 0.179 0.000 1.205 95 L CA 0.620 55.532 54.840 0.120 0.000 0.828 95 L CB -0.312 41.809 42.059 0.104 0.000 1.101 95 L HN 0.639 nan 8.230 nan 0.000 0.479 96 Y N 0.956 121.286 120.300 0.050 0.000 2.102 96 Y HA -0.349 4.201 4.550 -0.000 0.000 0.280 96 Y C 2.089 178.077 175.900 0.147 0.000 1.178 96 Y CA 2.113 60.254 58.100 0.069 0.000 1.146 96 Y CB 0.182 38.656 38.460 0.024 0.000 0.968 96 Y HN 0.745 nan 8.280 nan 0.000 0.504 97 E N 0.175 120.572 120.200 0.327 0.000 2.153 97 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 97 E C 1.985 178.688 176.600 0.172 0.000 0.988 97 E CA 1.701 58.244 56.400 0.239 0.000 0.811 97 E CB -0.152 29.660 29.700 0.187 0.000 0.746 97 E HN 0.644 nan 8.360 nan 0.000 0.466 98 E N -0.621 119.675 120.200 0.159 0.000 2.158 98 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 98 E C 1.658 178.368 176.600 0.182 0.000 0.982 98 E CA 0.308 56.798 56.400 0.150 0.000 0.823 98 E CB -0.133 29.632 29.700 0.107 0.000 0.766 98 E HN 0.227 nan 8.360 nan 0.000 0.468 99 F N 2.372 122.325 119.950 0.006 0.000 2.102 99 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 99 F C 1.946 177.699 175.800 -0.077 0.000 1.105 99 F CA 2.006 59.978 58.000 -0.046 0.000 1.239 99 F CB -0.056 38.876 39.000 -0.115 0.000 0.991 99 F HN -0.066 nan 8.300 nan 0.000 0.474 100 D N -1.122 119.323 120.400 0.075 0.000 2.117 100 D HA -0.306 4.334 4.640 -0.000 0.000 0.197 100 D C 2.163 178.456 176.300 -0.013 0.000 0.987 100 D CA 1.573 55.559 54.000 -0.023 0.000 0.829 100 D CB -0.545 40.249 40.800 -0.010 0.000 0.961 100 D HN 0.463 nan 8.370 nan 0.000 0.460 101 Y N 0.533 120.804 120.300 -0.048 0.000 2.181 101 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 101 Y C 1.974 177.830 175.900 -0.073 0.000 1.146 101 Y CA 1.259 59.337 58.100 -0.036 0.000 1.164 101 Y CB -0.189 38.268 38.460 -0.004 0.000 0.982 101 Y HN 0.016 nan 8.280 nan 0.000 0.515 102 I N 0.259 120.795 120.570 -0.057 0.000 2.208 102 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 102 I C 2.391 178.334 176.117 -0.290 0.000 1.097 102 I CA 1.445 62.640 61.300 -0.175 0.000 1.363 102 I CB -1.453 36.459 38.000 -0.146 0.000 1.051 102 I HN 0.364 nan 8.210 nan 0.000 0.413 103 L N -0.080 120.942 121.223 -0.335 0.000 2.093 103 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 103 L C 2.611 179.349 176.870 -0.219 0.000 1.085 103 L CA 1.022 55.685 54.840 -0.294 0.000 0.755 103 L CB -0.607 41.283 42.059 -0.281 0.000 0.904 103 L HN 0.177 nan 8.230 nan 0.000 0.435 104 S N -0.228 115.336 115.700 -0.226 0.000 2.359 104 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 104 S C 2.003 176.464 174.600 -0.231 0.000 1.035 104 S CA 1.371 59.449 58.200 -0.204 0.000 1.018 104 S CB -0.282 62.790 63.200 -0.214 0.000 0.876 104 S HN 0.186 nan 8.310 nan 0.000 0.448 105 V N 0.929 120.637 119.914 -0.342 0.000 2.453 105 V HA 0.004 4.124 4.120 -0.000 0.000 0.247 105 V C 2.336 178.333 176.094 -0.162 0.000 1.048 105 V CA 1.790 63.932 62.300 -0.263 0.000 1.049 105 V CB -0.925 30.703 31.823 -0.325 0.000 0.672 105 V HN 0.594 nan 8.190 nan 0.000 0.457 106 G N -1.773 106.918 108.800 -0.182 0.000 2.921 106 G HA2 0.180 4.139 3.960 -0.000 0.000 0.213 106 G HA3 0.180 4.139 3.960 -0.000 0.000 0.213 106 G C 1.060 175.873 174.900 -0.146 0.000 1.143 106 G CA 0.630 45.632 45.100 -0.163 0.000 0.764 106 G HN 0.388 nan 8.290 nan 0.000 0.542 107 L N -1.193 119.952 121.223 -0.131 0.000 2.658 107 L HA 0.462 4.802 4.340 -0.000 0.000 0.222 107 L C 2.124 178.972 176.870 -0.036 0.000 1.033 107 L CA 0.807 55.589 54.840 -0.097 0.000 0.949 107 L CB -0.317 41.662 42.059 -0.133 0.000 1.698 107 L HN -0.080 nan 8.230 nan 0.000 0.498 108 K N 0.407 120.781 120.400 -0.043 0.000 2.057 108 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 108 K C 1.960 178.593 176.600 0.055 0.000 1.049 108 K CA 1.480 57.780 56.287 0.023 0.000 0.931 108 K CB -0.329 32.169 32.500 -0.004 0.000 0.714 108 K HN 0.426 nan 8.250 nan 0.000 0.440 109 A N 2.013 124.831 122.820 -0.004 0.000 1.877 109 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 109 A C -0.488 177.105 177.584 0.015 0.000 1.186 109 A CA 1.183 53.221 52.037 0.002 0.000 0.620 109 A CB -1.381 17.605 19.000 -0.022 0.000 0.822 109 A HN 0.143 nan 8.150 nan 0.000 0.443 110 P HA -0.164 nan 4.420 nan 0.000 0.217 110 P C 1.459 178.772 177.300 0.022 0.000 1.150 110 P CA 1.229 64.338 63.100 0.016 0.000 0.832 110 P CB -0.186 31.519 31.700 0.009 0.000 0.787 111 Y N 1.160 121.438 120.300 -0.038 0.000 2.133 111 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 111 Y C 2.554 178.439 175.900 -0.024 0.000 1.134 111 Y CA 1.785 59.865 58.100 -0.034 0.000 1.133 111 Y CB -0.415 38.021 38.460 -0.040 0.000 0.987 111 Y HN -0.156 nan 8.280 nan 0.000 0.502 112 E N 0.549 120.636 120.200 -0.188 0.000 2.110 112 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 112 E C 1.988 178.454 176.600 -0.222 0.000 0.988 112 E CA 1.729 57.984 56.400 -0.241 0.000 0.804 112 E CB -0.514 29.173 29.700 -0.022 0.000 0.745 112 E HN 0.632 nan 8.360 nan 0.000 0.458 113 L N -0.133 121.014 121.223 -0.126 0.000 2.093 113 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 113 L C 2.446 179.230 176.870 -0.143 0.000 1.085 113 L CA 1.201 55.987 54.840 -0.090 0.000 0.755 113 L CB -0.318 41.739 42.059 -0.002 0.000 0.904 113 L HN 0.094 nan 8.230 nan 0.000 0.435 114 S N -0.532 115.061 115.700 -0.178 0.000 2.368 114 S HA -0.209 4.260 4.470 -0.000 0.000 0.225 114 S C 2.042 176.495 174.600 -0.246 0.000 1.030 114 S CA 1.198 59.288 58.200 -0.183 0.000 0.999 114 S CB -0.288 62.820 63.200 -0.152 0.000 0.844 114 S HN 0.341 nan 8.310 nan 0.000 0.459 115 R N 0.892 121.142 120.500 -0.417 0.000 2.073 115 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 115 R C 2.186 178.360 176.300 -0.210 0.000 1.134 115 R CA 1.123 57.002 56.100 -0.367 0.000 0.952 115 R CB -0.409 29.562 30.300 -0.549 0.000 0.850 115 R HN 0.351 nan 8.270 nan 0.000 0.433 116 L N -0.230 120.878 121.223 -0.192 0.000 2.083 116 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 116 L C 2.186 178.977 176.870 -0.132 0.000 1.083 116 L CA 0.969 55.726 54.840 -0.139 0.000 0.752 116 L CB -0.130 41.852 42.059 -0.129 0.000 0.899 116 L HN 0.346 nan 8.230 nan 0.000 0.433 117 C N -1.331 117.886 119.300 -0.138 0.000 2.697 117 C HA 0.061 4.521 4.460 -0.000 0.000 0.267 117 C C 2.631 177.559 174.990 -0.104 0.000 1.278 117 C CA -0.503 58.440 59.018 -0.125 0.000 1.708 117 C CB -1.022 26.642 27.740 -0.127 0.000 1.860 117 C HN 0.411 nan 8.230 nan 0.000 0.589 118 R N 1.955 122.393 120.500 -0.103 0.000 2.103 118 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 118 R C 1.527 177.789 176.300 -0.064 0.000 1.132 118 R CA 2.263 58.314 56.100 -0.081 0.000 0.925 118 R CB -0.305 29.949 30.300 -0.078 0.000 0.842 118 R HN 0.400 nan 8.270 nan 0.000 0.430 119 D N -0.079 120.283 120.400 -0.062 0.000 2.117 119 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 119 D C 1.829 178.096 176.300 -0.055 0.000 0.987 119 D CA 1.323 55.291 54.000 -0.052 0.000 0.829 119 D CB -0.274 40.496 40.800 -0.049 0.000 0.961 119 D HN 0.336 nan 8.370 nan 0.000 0.460 120 E N 0.581 120.740 120.200 -0.068 0.000 2.051 120 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 120 E C 2.183 178.745 176.600 -0.065 0.000 0.991 120 E CA 0.729 57.086 56.400 -0.072 0.000 0.799 120 E CB -0.344 29.301 29.700 -0.092 0.000 0.748 120 E HN 0.227 nan 8.360 nan 0.000 0.449 121 L N 0.036 121.220 121.223 -0.066 0.000 2.093 121 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 121 L C 2.497 179.342 176.870 -0.040 0.000 1.085 121 L CA 0.942 55.749 54.840 -0.055 0.000 0.755 121 L CB -0.358 41.668 42.059 -0.055 0.000 0.904 121 L HN 0.227 nan 8.230 nan 0.000 0.435 122 I N -0.133 120.415 120.570 -0.038 0.000 2.179 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 122 I C 2.705 178.807 176.117 -0.026 0.000 1.088 122 I CA 1.414 62.698 61.300 -0.027 0.000 1.357 122 I CB -0.289 37.696 38.000 -0.025 0.000 1.051 122 I HN 0.237 nan 8.210 nan 0.000 0.409 123 K N 0.856 121.237 120.400 -0.032 0.000 2.097 123 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 123 K C 1.435 178.017 176.600 -0.029 0.000 1.049 123 K CA 1.505 57.774 56.287 -0.030 0.000 0.933 123 K CB 0.020 32.498 32.500 -0.036 0.000 0.717 123 K HN 0.270 nan 8.250 nan 0.000 0.442 124 N N 1.237 119.917 118.700 -0.034 0.000 2.398 124 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 124 N C -0.719 174.777 175.510 -0.023 0.000 1.122 124 N CA 0.339 53.370 53.050 -0.031 0.000 0.866 124 N CB 0.424 38.886 38.487 -0.041 0.000 0.970 124 N HN 0.142 nan 8.380 nan 0.000 0.462 125 K N 0.139 120.528 120.400 -0.020 0.000 3.278 125 K HA -0.166 4.154 4.320 -0.000 0.000 0.270 125 K C 0.726 177.319 176.600 -0.012 0.000 0.955 125 K CA 0.448 56.727 56.287 -0.013 0.000 0.723 125 K CB -1.650 30.845 32.500 -0.007 0.000 1.382 125 K HN 0.307 nan 8.250 nan 0.000 0.461 126 G N 0.320 109.108 108.800 -0.019 0.000 2.531 126 G HA2 0.561 4.521 3.960 -0.000 0.000 0.253 126 G HA3 0.561 4.521 3.960 -0.000 0.000 0.253 126 G C -0.286 174.607 174.900 -0.010 0.000 1.439 126 G CA -0.568 44.520 45.100 -0.020 0.000 1.056 126 G HN 0.156 nan 8.290 nan 0.000 0.555 127 R N -1.130 119.364 120.500 -0.010 0.000 2.651 127 R HA 0.468 4.808 4.340 -0.000 0.000 0.278 127 R C -1.302 175.001 176.300 0.005 0.000 1.010 127 R CA -0.589 55.515 56.100 0.007 0.000 0.896 127 R CB 1.872 32.190 30.300 0.029 0.000 1.211 127 R HN 0.430 nan 8.270 nan 0.000 0.456 128 I N 3.471 124.049 120.570 0.014 0.000 2.433 128 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 128 I C -0.206 175.935 176.117 0.040 0.000 1.001 128 I CA -0.844 60.466 61.300 0.018 0.000 1.119 128 I CB 1.785 39.787 38.000 0.004 0.000 1.289 128 I HN 0.230 nan 8.210 nan 0.000 0.438 129 I N 5.499 126.104 120.570 0.058 0.000 2.418 129 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 129 I C -0.612 175.543 176.117 0.064 0.000 1.008 129 I CA -0.595 60.750 61.300 0.075 0.000 1.104 129 I CB 1.584 39.653 38.000 0.115 0.000 1.264 129 I HN 0.520 nan 8.210 nan 0.000 0.438 130 N N 6.482 125.212 118.700 0.050 0.000 2.421 130 N HA 0.455 5.195 4.740 -0.000 0.000 0.285 130 N C -0.524 175.009 175.510 0.038 0.000 1.027 130 N CA -0.548 52.523 53.050 0.034 0.000 0.918 130 N CB 2.479 40.974 38.487 0.013 0.000 1.152 130 N HN 0.324 nan 8.380 nan 0.000 0.485 131 I N 1.778 122.367 120.570 0.032 0.000 2.312 131 I HA 0.350 4.519 4.170 -0.000 0.000 0.290 131 I C 0.975 177.094 176.117 0.002 0.000 1.008 131 I CA -0.523 60.797 61.300 0.033 0.000 1.226 131 I CB 0.309 38.335 38.000 0.043 0.000 1.371 131 I HN 0.480 nan 8.210 nan 0.000 0.468 132 A N 5.160 127.982 122.820 0.003 0.000 3.711 132 A HA 0.835 5.155 4.320 -0.000 0.000 0.185 132 A C 0.208 177.785 177.584 -0.011 0.000 1.697 132 A CA -0.173 51.833 52.037 -0.052 0.000 1.787 132 A CB 0.843 19.799 19.000 -0.073 0.000 1.545 132 A HN 0.620 nan 8.150 nan 0.000 0.553 133 S N -3.203 112.493 115.700 -0.007 0.000 2.586 133 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 133 S C 0.423 175.070 174.600 0.078 0.000 1.131 133 S CA 0.497 58.749 58.200 0.086 0.000 0.848 133 S CB 0.500 63.815 63.200 0.191 0.000 1.091 133 S HN 1.415 nan 8.310 nan 0.000 0.453 134 T N 1.298 115.951 114.554 0.166 0.000 3.025 134 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 134 T C 1.392 176.180 174.700 0.147 0.000 1.126 134 T CA 0.818 63.064 62.100 0.243 0.000 1.105 134 T CB -0.450 68.548 68.868 0.217 0.000 0.884 134 T HN 0.643 nan 8.240 nan 0.000 0.522 135 R N 0.878 121.440 120.500 0.104 0.000 2.328 135 R HA 0.249 4.589 4.340 -0.000 0.000 0.207 135 R C 2.620 178.882 176.300 -0.062 0.000 1.056 135 R CA 0.677 56.827 56.100 0.083 0.000 1.016 135 R CB -0.443 30.000 30.300 0.238 0.000 0.872 135 R HN 0.545 nan 8.270 nan 0.000 0.471 136 A N 0.095 122.737 122.820 -0.297 0.000 2.067 136 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 136 A C 1.396 178.631 177.584 -0.582 0.000 1.158 136 A CA 1.027 52.705 52.037 -0.599 0.000 0.661 136 A CB -0.144 18.221 19.000 -1.059 0.000 0.801 136 A HN 0.293 nan 8.150 nan 0.000 0.452 137 F N -1.737 118.226 119.950 0.021 0.000 2.740 137 F HA 0.272 4.799 4.527 -0.000 0.000 0.304 137 F C 0.922 176.725 175.800 0.005 0.000 1.098 137 F CA -0.199 57.809 58.000 0.013 0.000 1.258 137 F CB 0.499 39.505 39.000 0.010 0.000 1.061 137 F HN 0.063 nan 8.300 nan 0.000 0.598 138 Q N -0.300 119.596 119.800 0.161 0.000 2.456 138 Q HA 0.599 4.939 4.340 -0.000 0.000 0.283 138 Q C -1.178 174.851 176.000 0.048 0.000 1.084 138 Q CA -0.747 55.104 55.803 0.080 0.000 0.801 138 Q CB 2.848 31.623 28.738 0.061 0.000 1.434 138 Q HN -0.125 nan 8.270 nan 0.000 0.419 139 S N 0.480 116.195 115.700 0.024 0.000 2.548 139 S HA 0.380 4.850 4.470 -0.000 0.000 0.286 139 S C -1.128 173.474 174.600 0.004 0.000 1.098 139 S CA -0.793 57.420 58.200 0.021 0.000 0.930 139 S CB 1.662 64.877 63.200 0.025 0.000 1.070 139 S HN 0.430 nan 8.310 nan 0.000 0.480 140 E N 1.446 121.647 120.200 0.002 0.000 2.280 140 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 140 E C -2.424 174.180 176.600 0.007 0.000 1.064 140 E CA -2.157 54.240 56.400 -0.004 0.000 0.900 140 E CB 0.290 29.978 29.700 -0.020 0.000 1.123 140 E HN 0.260 nan 8.360 nan 0.000 0.418 141 P HA -0.033 nan 4.420 nan 0.000 0.268 141 P C -0.542 176.768 177.300 0.016 0.000 1.208 141 P CA 0.511 63.621 63.100 0.017 0.000 0.777 141 P CB 0.264 31.977 31.700 0.021 0.000 0.875 142 D N 0.157 120.572 120.400 0.026 0.000 2.907 142 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 142 D C -0.400 175.925 176.300 0.041 0.000 1.141 142 D CA 1.111 55.130 54.000 0.032 0.000 0.779 142 D CB -1.800 39.013 40.800 0.021 0.000 1.095 142 D HN 0.206 nan 8.370 nan 0.000 0.430 143 S N -0.686 115.046 115.700 0.054 0.000 2.664 143 S HA 0.157 4.627 4.470 -0.000 0.000 0.245 143 S C 1.296 175.968 174.600 0.120 0.000 1.019 143 S CA -0.430 57.815 58.200 0.075 0.000 0.996 143 S CB 0.610 63.846 63.200 0.061 0.000 0.878 143 S HN 0.195 nan 8.310 nan 0.000 0.493 144 E N 2.634 122.915 120.200 0.136 0.000 2.118 144 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 144 E C 2.136 178.887 176.600 0.251 0.000 0.992 144 E CA 1.436 57.953 56.400 0.197 0.000 0.804 144 E CB -0.296 29.533 29.700 0.216 0.000 0.741 144 E HN 0.540 nan 8.360 nan 0.000 0.458 145 A N -0.243 122.698 122.820 0.202 0.000 1.872 145 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 145 A C 2.134 179.642 177.584 -0.126 0.000 1.187 145 A CA 1.307 53.286 52.037 -0.098 0.000 0.614 145 A CB -0.917 18.054 19.000 -0.048 0.000 0.826 145 A HN 0.367 nan 8.150 nan 0.000 0.442 146 Y N 0.666 120.907 120.300 -0.097 0.000 2.145 146 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 146 Y C 2.724 178.566 175.900 -0.098 0.000 1.145 146 Y CA 1.339 59.383 58.100 -0.094 0.000 1.148 146 Y CB -0.442 37.988 38.460 -0.050 0.000 0.981 146 Y HN 0.322 nan 8.280 nan 0.000 0.507 147 A N -0.908 121.950 122.820 0.063 0.000 1.908 147 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 147 A C 2.412 179.931 177.584 -0.107 0.000 1.181 147 A CA 2.254 54.279 52.037 -0.020 0.000 0.627 147 A CB -1.155 17.868 19.000 0.038 0.000 0.818 147 A HN 0.490 nan 8.150 nan 0.000 0.445 148 S N -0.322 115.327 115.700 -0.083 0.000 2.368 148 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 148 S C 2.310 176.794 174.600 -0.193 0.000 1.029 148 S CA 1.099 59.245 58.200 -0.089 0.000 0.988 148 S CB -0.444 62.751 63.200 -0.009 0.000 0.838 148 S HN 0.801 nan 8.310 nan 0.000 0.462 149 A N 1.993 124.638 122.820 -0.290 0.000 1.898 149 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 149 A C 2.073 179.478 177.584 -0.297 0.000 1.181 149 A CA 1.158 53.011 52.037 -0.305 0.000 0.620 149 A CB -0.273 18.513 19.000 -0.356 0.000 0.819 149 A HN 0.230 nan 8.150 nan 0.000 0.442 150 K N -0.491 119.687 120.400 -0.370 0.000 2.103 150 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 150 K C 2.130 178.552 176.600 -0.295 0.000 1.052 150 K CA 1.167 57.238 56.287 -0.360 0.000 0.945 150 K CB -0.979 31.258 32.500 -0.440 0.000 0.722 150 K HN 0.445 nan 8.250 nan 0.000 0.443 151 G N 1.034 109.674 108.800 -0.267 0.000 2.418 151 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 151 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 151 G C 1.690 176.494 174.900 -0.159 0.000 1.158 151 G CA 1.122 46.087 45.100 -0.225 0.000 0.771 151 G HN 0.414 nan 8.290 nan 0.000 0.545 152 G N 0.671 109.381 108.800 -0.150 0.000 2.422 152 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 152 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 152 G C 1.732 176.550 174.900 -0.135 0.000 1.146 152 G CA 0.685 45.709 45.100 -0.128 0.000 0.769 152 G HN 0.427 nan 8.290 nan 0.000 0.547 153 I N 0.405 120.887 120.570 -0.148 0.000 2.439 153 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 153 I C 2.619 178.671 176.117 -0.108 0.000 1.139 153 I CA 0.407 61.635 61.300 -0.119 0.000 1.438 153 I CB 0.131 38.061 38.000 -0.115 0.000 1.085 153 I HN 0.050 nan 8.210 nan 0.000 0.427 154 V N 1.236 121.081 119.914 -0.115 0.000 2.343 154 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 154 V C 2.659 178.692 176.094 -0.100 0.000 1.051 154 V CA 1.970 64.239 62.300 -0.052 0.000 1.036 154 V CB -1.052 30.749 31.823 -0.038 0.000 0.654 154 V HN 0.552 nan 8.190 nan 0.000 0.451 155 A N -0.306 122.407 122.820 -0.178 0.000 1.897 155 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 155 A C 2.130 179.359 177.584 -0.592 0.000 1.181 155 A CA 1.687 53.450 52.037 -0.457 0.000 0.620 155 A CB -0.547 18.338 19.000 -0.191 0.000 0.821 155 A HN 0.449 nan 8.150 nan 0.000 0.443 156 L N 0.109 121.166 121.223 -0.276 0.000 2.081 156 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 156 L C 2.379 179.158 176.870 -0.152 0.000 1.080 156 L CA 2.771 57.507 54.840 -0.172 0.000 0.754 156 L CB -1.022 40.990 42.059 -0.078 0.000 0.893 156 L HN 0.380 nan 8.230 nan 0.000 0.433 157 T N -0.745 113.722 114.554 -0.145 0.000 2.652 157 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 157 T C 1.671 176.351 174.700 -0.034 0.000 1.039 157 T CA 1.953 64.017 62.100 -0.060 0.000 1.153 157 T CB -0.587 68.275 68.868 -0.009 0.000 0.863 157 T HN 0.815 nan 8.240 nan 0.000 0.428 158 H N 1.021 120.103 119.070 0.021 0.000 2.462 158 H HA 0.426 4.982 4.556 -0.000 0.000 0.292 158 H C 2.173 177.508 175.328 0.012 0.000 1.049 158 H CA 0.938 56.994 56.048 0.013 0.000 1.334 158 H CB -0.741 29.028 29.762 0.012 0.000 1.404 158 H HN 0.337 nan 8.280 nan 0.000 0.544 159 A N 1.796 124.578 122.820 -0.064 0.000 1.858 159 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 159 A C 2.446 180.053 177.584 0.038 0.000 1.190 159 A CA 1.580 53.632 52.037 0.025 0.000 0.617 159 A CB -0.979 17.996 19.000 -0.042 0.000 0.827 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 L N -0.728 120.506 121.223 0.019 0.000 2.083 160 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 160 L C 3.074 179.962 176.870 0.030 0.000 1.083 160 L CA 1.045 55.905 54.840 0.032 0.000 0.752 160 L CB -0.529 41.544 42.059 0.023 0.000 0.899 160 L HN 0.459 nan 8.230 nan 0.000 0.433 161 A N -0.515 122.327 122.820 0.037 0.000 1.898 161 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 161 A C 2.271 179.874 177.584 0.032 0.000 1.181 161 A CA 1.463 53.520 52.037 0.034 0.000 0.620 161 A CB -0.298 18.727 19.000 0.043 0.000 0.819 161 A HN 0.266 nan 8.150 nan 0.000 0.442 162 M N -0.029 119.600 119.600 0.049 0.000 2.254 162 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 162 M C 2.222 178.541 176.300 0.032 0.000 1.066 162 M CA 1.393 56.717 55.300 0.040 0.000 1.123 162 M CB -1.573 31.060 32.600 0.056 0.000 1.388 162 M HN 0.382 nan 8.290 nan 0.000 0.425 163 S N 0.713 116.434 115.700 0.035 0.000 2.368 163 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 163 S C 1.936 176.548 174.600 0.020 0.000 1.029 163 S CA 0.984 59.202 58.200 0.030 0.000 0.988 163 S CB -0.115 63.108 63.200 0.038 0.000 0.838 163 S HN 0.439 nan 8.310 nan 0.000 0.462 164 L N 0.653 121.886 121.223 0.017 0.000 2.590 164 L HA 0.296 4.636 4.340 -0.000 0.000 0.227 164 L C 1.323 178.197 176.870 0.007 0.000 1.099 164 L CA -0.333 54.512 54.840 0.008 0.000 0.872 164 L CB -0.463 41.597 42.059 0.002 0.000 1.088 164 L HN 0.208 nan 8.230 nan 0.000 0.479 165 G N 1.163 109.969 108.800 0.010 0.000 2.491 165 G HA2 0.190 4.150 3.960 -0.000 0.000 0.238 165 G HA3 0.190 4.150 3.960 -0.000 0.000 0.238 165 G C -1.399 173.508 174.900 0.011 0.000 1.277 165 G CA -0.527 44.578 45.100 0.009 0.000 0.851 165 G HN 0.042 nan 8.290 nan 0.000 0.573 166 P HA 0.063 nan 4.420 nan 0.000 0.251 166 P C 0.398 177.706 177.300 0.014 0.000 1.223 166 P CA 0.311 63.422 63.100 0.018 0.000 0.796 166 P CB 0.647 32.362 31.700 0.025 0.000 1.068 167 D N 0.333 120.737 120.400 0.007 0.000 2.149 167 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 167 D C 0.718 177.018 176.300 -0.001 0.000 0.972 167 D CA 1.001 55.002 54.000 0.002 0.000 0.835 167 D CB 0.377 41.175 40.800 -0.003 0.000 0.966 167 D HN 0.117 nan 8.370 nan 0.000 0.476 168 V N 1.974 121.888 119.914 -0.001 0.000 2.540 168 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 168 V C 0.025 176.120 176.094 0.003 0.000 1.035 168 V CA -0.714 61.584 62.300 -0.003 0.000 0.873 168 V CB 2.386 34.203 31.823 -0.009 0.000 0.992 168 V HN -0.041 nan 8.190 nan 0.000 0.428 169 L N 4.771 125.997 121.223 0.005 0.000 2.322 169 L HA 0.776 5.116 4.340 -0.000 0.000 0.279 169 L C -0.801 176.077 176.870 0.012 0.000 1.036 169 L CA -0.830 54.014 54.840 0.007 0.000 0.807 169 L CB 1.919 43.982 42.059 0.007 0.000 1.226 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 V N 2.464 122.388 119.914 0.015 0.000 2.569 170 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 170 V C -0.577 175.535 176.094 0.031 0.000 1.044 170 V CA -0.694 61.620 62.300 0.022 0.000 0.874 170 V CB 1.839 33.673 31.823 0.019 0.000 1.002 170 V HN 0.786 nan 8.190 nan 0.000 0.424 171 N N 1.615 120.339 118.700 0.040 0.000 2.647 171 N HA 0.637 5.377 4.740 -0.000 0.000 0.266 171 N C -1.584 173.961 175.510 0.059 0.000 1.373 171 N CA -0.348 52.733 53.050 0.052 0.000 0.807 171 N CB 2.484 41.005 38.487 0.057 0.000 1.513 171 N HN 0.698 nan 8.380 nan 0.000 0.505 172 C N 1.058 120.400 119.300 0.069 0.000 2.626 172 C HA 0.714 5.174 4.460 -0.000 0.000 0.310 172 C C -0.968 174.074 174.990 0.087 0.000 1.191 172 C CA -0.497 58.564 59.018 0.071 0.000 1.517 172 C CB -0.189 27.592 27.740 0.069 0.000 2.102 172 C HN 0.611 nan 8.230 nan 0.000 0.479 173 I N 4.604 125.223 120.570 0.083 0.000 2.433 173 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 173 I C 0.308 176.483 176.117 0.096 0.000 1.001 173 I CA -0.285 61.069 61.300 0.089 0.000 1.119 173 I CB 1.823 39.870 38.000 0.078 0.000 1.289 173 I HN 0.820 nan 8.210 nan 0.000 0.438 174 A N 7.992 130.888 122.820 0.127 0.000 2.511 174 A HA 0.689 5.009 4.320 -0.000 0.000 0.340 174 A C -2.644 175.020 177.584 0.134 0.000 1.396 174 A CA -1.547 50.581 52.037 0.152 0.000 0.887 174 A CB -0.128 19.044 19.000 0.287 0.000 1.145 174 A HN 0.305 nan 8.150 nan 0.000 0.497 175 P HA 0.329 nan 4.420 nan 0.000 0.274 175 P C 0.862 178.240 177.300 0.130 0.000 1.231 175 P CA 0.157 63.320 63.100 0.106 0.000 0.790 175 P CB 1.453 33.211 31.700 0.097 0.000 0.951 176 G N 0.457 109.334 108.800 0.128 0.000 3.411 176 G HA2 0.083 4.042 3.960 -0.000 0.000 0.186 176 G HA3 0.083 4.042 3.960 -0.000 0.000 0.186 176 G C -1.129 173.901 174.900 0.217 0.000 1.766 176 G CA -0.075 45.119 45.100 0.156 0.000 0.971 176 G HN 0.457 nan 8.290 nan 0.000 0.590 177 W N 1.831 123.130 121.300 -0.003 0.000 2.416 177 W HA 0.530 5.190 4.660 -0.000 0.000 0.318 177 W C -1.058 175.437 176.519 -0.040 0.000 1.150 177 W CA -1.801 55.527 57.345 -0.028 0.000 1.392 177 W CB -0.196 29.228 29.460 -0.060 0.000 1.311 177 W HN -0.064 nan 8.180 nan 0.000 0.436 178 I N 6.505 127.222 120.570 0.246 0.000 2.378 178 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 178 I C 0.149 176.298 176.117 0.053 0.000 0.992 178 I CA -1.131 60.185 61.300 0.028 0.000 1.154 178 I CB 1.138 39.175 38.000 0.061 0.000 1.315 178 I HN 0.337 nan 8.210 nan 0.000 0.448 179 N N 5.949 124.588 118.700 -0.101 0.000 2.416 179 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 179 N C 0.347 175.916 175.510 0.098 0.000 1.195 179 N CA -0.048 53.041 53.050 0.064 0.000 0.943 179 N CB 0.781 39.315 38.487 0.078 0.000 1.115 179 N HN 0.453 nan 8.380 nan 0.000 0.481 180 V N 0.811 120.812 119.914 0.145 0.000 3.085 180 V HA 0.379 4.498 4.120 -0.000 0.000 0.345 180 V C 0.430 176.584 176.094 0.100 0.000 1.397 180 V CA 0.082 62.441 62.300 0.098 0.000 1.165 180 V CB -0.903 30.980 31.823 0.100 0.000 1.153 180 V HN 0.685 nan 8.190 nan 0.000 0.495 186 F N 0.645 120.618 119.950 0.037 0.000 2.538 186 F HA 0.773 5.300 4.527 -0.000 0.000 0.325 186 F C 1.432 177.268 175.800 0.060 0.000 1.066 186 F CA -0.320 57.727 58.000 0.078 0.000 0.946 186 F CB 2.547 41.583 39.000 0.060 0.000 1.199 186 F HN 0.625 nan 8.300 nan 0.000 0.473 187 T N -1.993 112.730 114.554 0.282 0.000 2.813 187 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 187 T C 0.926 175.708 174.700 0.137 0.000 1.036 187 T CA -0.390 61.805 62.100 0.158 0.000 1.044 187 T CB 1.071 70.013 68.868 0.123 0.000 0.993 187 T HN 0.789 nan 8.240 nan 0.000 0.535 188 Q N -0.060 119.788 119.800 0.081 0.000 2.124 188 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 188 Q C 1.898 177.928 176.000 0.050 0.000 0.977 188 Q CA 1.783 57.621 55.803 0.057 0.000 0.850 188 Q CB -0.099 28.658 28.738 0.032 0.000 0.901 188 Q HN 0.849 nan 8.270 nan 0.000 0.429 189 E N 0.593 120.820 120.200 0.045 0.000 2.107 189 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 189 E C 1.617 178.252 176.600 0.058 0.000 0.982 189 E CA 1.240 57.649 56.400 0.015 0.000 0.809 189 E CB -0.052 29.642 29.700 -0.010 0.000 0.756 189 E HN 0.369 nan 8.360 nan 0.000 0.459 190 D N -0.269 120.213 120.400 0.137 0.000 2.116 190 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 190 D C 1.784 178.196 176.300 0.186 0.000 0.998 190 D CA 1.138 55.285 54.000 0.245 0.000 0.836 190 D CB -0.339 40.685 40.800 0.374 0.000 0.951 190 D HN 0.256 nan 8.370 nan 0.000 0.449 191 C N 0.476 119.829 119.300 0.088 0.000 2.492 191 C HA 0.207 4.667 4.460 -0.000 0.000 0.279 191 C C 2.784 177.792 174.990 0.030 0.000 1.335 191 C CA 0.378 59.401 59.018 0.007 0.000 1.734 191 C CB -0.758 26.978 27.740 -0.007 0.000 2.027 191 C HN 0.348 nan 8.230 nan 0.000 0.496 192 A N 0.533 123.374 122.820 0.035 0.000 2.014 192 A HA 0.229 4.549 4.320 -0.000 0.000 0.218 192 A C 2.265 179.872 177.584 0.037 0.000 1.163 192 A CA 1.558 53.609 52.037 0.024 0.000 0.652 192 A CB -0.583 18.420 19.000 0.005 0.000 0.808 192 A HN 0.529 nan 8.150 nan 0.000 0.449 193 A N -0.286 122.562 122.820 0.047 0.000 2.067 193 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 193 A C 0.980 178.725 177.584 0.268 0.000 1.158 193 A CA 0.427 52.529 52.037 0.109 0.000 0.661 193 A CB -0.413 18.636 19.000 0.083 0.000 0.801 193 A HN 0.465 nan 8.150 nan 0.000 0.452 194 I N 0.086 120.768 120.570 0.186 0.000 2.371 194 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 194 I C -1.591 174.589 176.117 0.105 0.000 1.028 194 I CA -1.903 59.493 61.300 0.160 0.000 1.345 194 I CB 1.510 39.576 38.000 0.110 0.000 1.407 194 I HN 0.005 nan 8.210 nan 0.000 0.501 195 P HA -0.201 nan 4.420 nan 0.000 0.216 195 P C 1.217 178.535 177.300 0.029 0.000 1.150 195 P CA 1.128 64.264 63.100 0.060 0.000 0.843 195 P CB 0.246 31.970 31.700 0.041 0.000 0.787 196 A N -1.168 121.662 122.820 0.017 0.000 2.168 196 A HA 0.300 4.619 4.320 -0.000 0.000 0.215 196 A C 1.736 179.313 177.584 -0.012 0.000 1.152 196 A CA 1.126 53.160 52.037 -0.004 0.000 0.716 196 A CB -1.378 17.612 19.000 -0.017 0.000 0.794 196 A HN 0.270 nan 8.150 nan 0.000 0.465 197 G N -0.743 108.055 108.800 -0.003 0.000 2.143 197 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.249 197 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.249 197 G C 0.033 174.909 174.900 -0.041 0.000 0.981 197 G CA 0.756 45.851 45.100 -0.009 0.000 0.665 197 G HN 1.213 nan 8.290 nan 0.000 0.528 198 K N -1.618 118.734 120.400 -0.080 0.000 2.555 198 K HA 0.779 5.099 4.320 -0.000 0.000 0.279 198 K C -0.635 175.801 176.600 -0.274 0.000 0.986 198 K CA -1.170 55.027 56.287 -0.150 0.000 0.880 198 K CB 1.845 34.274 32.500 -0.118 0.000 1.474 198 K HN 0.215 nan 8.250 nan 0.000 0.433 199 V N 1.250 120.872 119.914 -0.486 0.000 2.686 199 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 199 V C 0.856 176.666 176.094 -0.475 0.000 1.057 199 V CA 0.007 61.828 62.300 -0.798 0.000 1.012 199 V CB 1.329 32.212 31.823 -1.566 0.000 1.006 199 V HN 0.886 nan 8.190 nan 0.000 0.477 200 G N 2.398 110.960 108.800 -0.397 0.000 2.569 200 G HA2 0.499 4.459 3.960 -0.000 0.000 0.249 200 G HA3 0.499 4.459 3.960 -0.000 0.000 0.249 200 G C 0.042 174.832 174.900 -0.183 0.000 1.216 200 G CA 0.299 45.274 45.100 -0.208 0.000 0.845 200 G HN 0.910 nan 8.290 nan 0.000 0.568 201 T N -1.262 113.230 114.554 -0.103 0.000 2.916 201 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 201 T C -2.091 172.583 174.700 -0.044 0.000 1.055 201 T CA -1.696 60.363 62.100 -0.068 0.000 1.009 201 T CB 2.578 71.413 68.868 -0.055 0.000 1.118 201 T HN 0.121 nan 8.240 nan 0.000 0.497 202 P HA -0.037 nan 4.420 nan 0.000 0.218 202 P C 1.372 178.652 177.300 -0.033 0.000 1.148 202 P CA 0.832 63.913 63.100 -0.032 0.000 0.822 202 P CB 0.113 31.787 31.700 -0.044 0.000 0.784 203 K N -0.023 120.356 120.400 -0.035 0.000 2.147 203 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 203 K C 1.592 178.171 176.600 -0.035 0.000 1.049 203 K CA 1.426 57.692 56.287 -0.036 0.000 0.936 203 K CB -0.829 31.651 32.500 -0.034 0.000 0.722 203 K HN 0.025 nan 8.250 nan 0.000 0.446 204 D N 0.171 120.550 120.400 -0.036 0.000 2.144 204 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 204 D C 1.657 177.945 176.300 -0.020 0.000 0.984 204 D CA 0.980 54.960 54.000 -0.034 0.000 0.834 204 D CB 0.055 40.833 40.800 -0.038 0.000 0.955 204 D HN 0.193 nan 8.370 nan 0.000 0.465 205 I N 1.118 121.681 120.570 -0.012 0.000 2.277 205 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 205 I C 2.663 178.781 176.117 0.001 0.000 1.094 205 I CA 0.801 62.104 61.300 0.005 0.000 1.393 205 I CB -1.448 36.560 38.000 0.014 0.000 1.078 205 I HN -0.033 nan 8.210 nan 0.000 0.417 206 S N 1.522 117.211 115.700 -0.018 0.000 2.382 206 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 206 S C 1.762 176.326 174.600 -0.061 0.000 1.027 206 S CA 1.230 59.404 58.200 -0.043 0.000 0.991 206 S CB -0.647 62.518 63.200 -0.059 0.000 0.823 206 S HN 0.370 nan 8.310 nan 0.000 0.469 207 N N 1.421 120.097 118.700 -0.041 0.000 2.104 207 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 207 N C 1.615 177.138 175.510 0.021 0.000 1.024 207 N CA 1.688 54.721 53.050 -0.027 0.000 0.853 207 N CB -0.565 37.901 38.487 -0.035 0.000 1.008 207 N HN 0.521 nan 8.380 nan 0.000 0.424 208 M N 0.498 120.114 119.600 0.027 0.000 2.200 208 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 208 M C 1.705 178.080 176.300 0.125 0.000 1.066 208 M CA 0.956 56.308 55.300 0.087 0.000 1.127 208 M CB -0.272 32.361 32.600 0.054 0.000 1.379 208 M HN -0.140 nan 8.290 nan 0.000 0.420 209 V N 0.245 120.198 119.914 0.066 0.000 2.287 209 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 209 V C 2.351 178.476 176.094 0.052 0.000 1.053 209 V CA 1.748 64.093 62.300 0.076 0.000 1.027 209 V CB -0.887 30.974 31.823 0.063 0.000 0.646 209 V HN 0.452 nan 8.190 nan 0.000 0.447 210 L N -1.309 119.875 121.223 -0.065 0.000 2.093 210 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 210 L C 2.139 179.028 176.870 0.032 0.000 1.085 210 L CA 1.821 56.585 54.840 -0.126 0.000 0.755 210 L CB -0.816 41.095 42.059 -0.247 0.000 0.904 210 L HN 0.360 nan 8.230 nan 0.000 0.435 211 F N -0.316 119.611 119.950 -0.037 0.000 2.102 211 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 211 F C 2.164 177.978 175.800 0.024 0.000 1.105 211 F CA 1.555 59.553 58.000 -0.004 0.000 1.239 211 F CB -0.216 38.781 39.000 -0.006 0.000 0.991 211 F HN -0.072 nan 8.300 nan 0.000 0.474 212 L N -0.773 120.496 121.223 0.076 0.000 2.131 212 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 212 L C 2.516 179.352 176.870 -0.056 0.000 1.092 212 L CA 1.046 55.881 54.840 -0.008 0.000 0.759 212 L CB -0.858 41.264 42.059 0.105 0.000 0.903 212 L HN 0.290 nan 8.230 nan 0.000 0.435 213 C N -0.626 118.681 119.300 0.010 0.000 2.419 213 C HA -0.114 4.346 4.460 -0.000 0.000 0.283 213 C C 2.541 177.518 174.990 -0.021 0.000 1.373 213 C CA 0.420 59.465 59.018 0.045 0.000 1.781 213 C CB -0.695 27.149 27.740 0.174 0.000 1.886 213 C HN 0.527 nan 8.230 nan 0.000 0.520 214 Q N -0.004 119.727 119.800 -0.116 0.000 2.392 214 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 214 Q C 0.591 176.471 176.000 -0.200 0.000 0.917 214 Q CA 0.596 56.314 55.803 -0.141 0.000 0.939 214 Q CB -0.013 28.629 28.738 -0.159 0.000 1.063 214 Q HN 0.662 nan 8.270 nan 0.000 0.516 215 Q N 1.074 120.721 119.800 -0.255 0.000 2.260 215 Q HA 0.083 4.423 4.340 -0.000 0.000 0.238 215 Q C 0.370 176.333 176.000 -0.062 0.000 0.948 215 Q CA 0.197 55.878 55.803 -0.204 0.000 0.895 215 Q CB 0.852 29.449 28.738 -0.234 0.000 1.218 215 Q HN 0.183 nan 8.270 nan 0.000 0.470 216 D N -1.226 119.180 120.400 0.009 0.000 2.527 216 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 216 D C -0.017 176.391 176.300 0.179 0.000 1.217 216 D CA -0.171 53.867 54.000 0.063 0.000 0.819 216 D CB -0.316 40.511 40.800 0.046 0.000 1.061 216 D HN 0.439 nan 8.370 nan 0.000 0.515 217 F N 0.787 120.724 119.950 -0.022 0.000 2.791 217 F HA 0.444 4.971 4.527 -0.000 0.000 0.316 217 F C -0.634 175.170 175.800 0.006 0.000 1.134 217 F CA -0.549 57.448 58.000 -0.004 0.000 1.222 217 F CB 0.556 39.556 39.000 0.000 0.000 1.034 217 F HN -0.241 nan 8.300 nan 0.000 0.516 218 I N 0.720 121.277 120.570 -0.022 0.000 2.410 218 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 218 I C -0.264 175.819 176.117 -0.058 0.000 1.009 218 I CA -0.403 60.858 61.300 -0.066 0.000 1.111 218 I CB 1.983 39.991 38.000 0.014 0.000 1.262 218 I HN -0.124 nan 8.210 nan 0.000 0.443 219 T N 3.299 117.800 114.554 -0.088 0.000 2.923 219 T HA 0.576 4.926 4.350 -0.000 0.000 0.311 219 T C 0.460 175.146 174.700 -0.023 0.000 1.183 219 T CA 0.418 62.494 62.100 -0.040 0.000 1.020 219 T CB 1.595 70.440 68.868 -0.039 0.000 1.165 219 T HN 0.957 nan 8.240 nan 0.000 0.482 220 G N 2.490 111.303 108.800 0.022 0.000 2.176 220 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.253 220 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.253 220 G C -0.131 174.818 174.900 0.082 0.000 0.979 220 G CA 0.287 45.427 45.100 0.067 0.000 0.641 220 G HN 0.707 nan 8.290 nan 0.000 0.530 221 E N 0.589 120.819 120.200 0.051 0.000 2.248 221 E HA 0.628 4.978 4.350 -0.000 0.000 0.272 221 E C -0.218 176.431 176.600 0.082 0.000 1.008 221 E CA -0.192 56.242 56.400 0.057 0.000 0.856 221 E CB 1.255 30.972 29.700 0.029 0.000 1.120 221 E HN 0.115 nan 8.360 nan 0.000 0.397 222 T N 2.015 116.627 114.554 0.097 0.000 2.786 222 T HA 0.532 4.881 4.350 -0.000 0.000 0.283 222 T C 0.307 175.059 174.700 0.087 0.000 0.992 222 T CA -0.473 61.703 62.100 0.126 0.000 0.954 222 T CB 0.356 69.362 68.868 0.229 0.000 0.934 222 T HN 0.203 nan 8.240 nan 0.000 0.440 223 I N 3.885 124.506 120.570 0.085 0.000 2.354 223 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 223 I C -0.044 176.113 176.117 0.068 0.000 0.989 223 I CA -0.845 60.489 61.300 0.057 0.000 1.188 223 I CB 1.406 39.441 38.000 0.060 0.000 1.342 223 I HN 0.465 nan 8.210 nan 0.000 0.457 224 I N 6.877 127.468 120.570 0.036 0.000 2.371 224 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 224 I C -0.286 175.854 176.117 0.039 0.000 1.028 224 I CA -0.300 61.032 61.300 0.053 0.000 1.345 224 I CB 1.152 39.155 38.000 0.006 0.000 1.407 224 I HN 0.246 nan 8.210 nan 0.000 0.501 225 V N 6.130 126.077 119.914 0.056 0.000 2.315 225 V HA 0.217 4.337 4.120 -0.000 0.000 0.265 225 V C -0.287 175.835 176.094 0.046 0.000 1.019 225 V CA -0.322 61.999 62.300 0.035 0.000 0.824 225 V CB 0.648 32.489 31.823 0.030 0.000 1.072 225 V HN 0.886 nan 8.190 nan 0.000 0.448 226 D N 1.902 122.327 120.400 0.042 0.000 2.651 226 D HA 0.165 4.805 4.640 -0.000 0.000 0.280 226 D C 1.184 177.512 176.300 0.048 0.000 1.496 226 D CA 0.323 54.360 54.000 0.062 0.000 0.792 226 D CB 0.517 41.368 40.800 0.086 0.000 1.144 226 D HN 0.643 nan 8.370 nan 0.000 0.470 227 G N 0.355 109.166 108.800 0.019 0.000 2.187 227 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.261 227 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.261 227 G C 1.273 176.184 174.900 0.020 0.000 1.000 227 G CA 0.807 45.912 45.100 0.009 0.000 0.718 227 G HN 1.498 nan 8.290 nan 0.000 0.519 228 G N -1.878 106.932 108.800 0.017 0.000 2.176 228 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 228 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 228 G C 1.085 175.998 174.900 0.022 0.000 0.979 228 G CA 1.388 46.495 45.100 0.011 0.000 0.641 228 G HN 1.325 nan 8.290 nan 0.000 0.530 229 M N 2.148 121.775 119.600 0.045 0.000 2.108 229 M HA -0.021 4.459 4.480 -0.000 0.000 0.261 229 M C 2.722 179.027 176.300 0.007 0.000 1.066 229 M CA 2.929 58.260 55.300 0.051 0.000 1.107 229 M CB -0.409 32.243 32.600 0.087 0.000 1.356 229 M HN 0.830 nan 8.290 nan 0.000 0.406 230 S N -1.160 114.546 115.700 0.011 0.000 2.447 230 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 230 S C 1.718 176.296 174.600 -0.036 0.000 1.006 230 S CA 0.671 58.867 58.200 -0.008 0.000 0.957 230 S CB -0.459 62.752 63.200 0.018 0.000 0.773 230 S HN 0.402 nan 8.310 nan 0.000 0.507 231 K N 0.821 121.200 120.400 -0.035 0.000 2.444 231 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 231 K C 0.554 177.124 176.600 -0.051 0.000 1.024 231 K CA 0.044 56.303 56.287 -0.046 0.000 1.077 231 K CB -0.105 32.369 32.500 -0.043 0.000 0.833 231 K HN 0.302 nan 8.250 nan 0.000 0.517 232 R N 1.864 122.333 120.500 -0.052 0.000 2.248 232 R HA 0.151 4.491 4.340 -0.000 0.000 0.328 232 R C -0.212 176.024 176.300 -0.107 0.000 1.067 232 R CA 0.008 56.070 56.100 -0.063 0.000 0.924 232 R CB -0.039 30.246 30.300 -0.025 0.000 1.013 232 R HN 0.012 nan 8.270 nan 0.000 0.454 233 M N 5.899 125.453 119.600 -0.076 0.000 2.188 233 M HA 0.294 4.774 4.480 -0.000 0.000 0.354 233 M C -1.066 175.191 176.300 -0.072 0.000 1.342 233 M CA 0.304 55.572 55.300 -0.054 0.000 1.117 233 M CB 0.430 33.053 32.600 0.039 0.000 1.670 233 M HN 0.620 nan 8.290 nan 0.000 0.466 234 I N 5.676 126.129 120.570 -0.195 0.000 2.447 234 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 234 I C -1.612 174.332 176.117 -0.288 0.000 1.023 234 I CA -0.564 60.565 61.300 -0.285 0.000 1.083 234 I CB 1.520 39.112 38.000 -0.679 0.000 1.245 234 I HN 0.645 nan 8.210 nan 0.000 0.434 235 Y N 3.502 123.782 120.300 -0.035 0.000 2.425 235 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 235 Y C 0.275 176.196 175.900 0.034 0.000 0.969 235 Y CA -0.813 57.291 58.100 0.007 0.000 1.052 235 Y CB 1.466 39.938 38.460 0.020 0.000 1.215 235 Y HN 0.510 nan 8.280 nan 0.000 0.451 236 H N 1.692 120.828 119.070 0.110 0.000 3.125 236 H HA 0.304 4.860 4.556 -0.000 0.000 0.310 236 H C 1.118 176.455 175.328 0.015 0.000 0.980 236 H CA 1.439 57.538 56.048 0.085 0.000 1.422 236 H CB 0.251 30.090 29.762 0.129 0.000 1.432 236 H HN 0.866 nan 8.280 nan 0.000 0.577 237 G N 3.869 112.129 108.800 -0.901 0.000 2.195 237 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 237 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 237 G C -0.413 174.196 174.900 -0.485 0.000 0.984 237 G CA 0.215 44.827 45.100 -0.814 0.000 0.633 237 G HN 0.726 nan 8.290 nan 0.000 0.525 238 D N -0.984 119.236 120.400 -0.299 0.000 2.350 238 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 238 D C 0.455 176.789 176.300 0.056 0.000 1.036 238 D CA -0.511 53.426 54.000 -0.106 0.000 0.848 238 D CB 0.507 41.360 40.800 0.089 0.000 1.307 238 D HN 0.282 nan 8.370 nan 0.000 0.469 239 W N 2.346 123.633 121.300 -0.021 0.000 6.719 239 W HA -0.296 4.364 4.660 -0.000 0.000 0.406 239 W C 0.490 177.039 176.519 0.049 0.000 1.551 239 W CA 0.300 57.671 57.345 0.045 0.000 1.103 239 W CB -1.722 27.799 29.460 0.103 0.000 2.735 239 W HN 0.549 nan 8.180 nan 0.000 1.586 240 N N -4.556 114.173 118.700 0.048 0.000 2.948 240 N HA -0.223 4.517 4.740 -0.000 0.000 0.239 240 N C -0.321 175.105 175.510 -0.138 0.000 0.954 240 N CA 1.778 54.843 53.050 0.026 0.000 0.941 240 N CB -1.543 36.961 38.487 0.029 0.000 1.101 240 N HN 0.513 nan 8.380 nan 0.000 0.579 241 W N 0.436 121.571 121.300 -0.274 0.000 2.551 241 W HA 0.687 5.346 4.660 -0.000 0.000 0.330 241 W C -0.073 176.084 176.519 -0.603 0.000 1.063 241 W CA -0.443 56.786 57.345 -0.192 0.000 1.222 241 W CB 0.802 30.234 29.460 -0.047 0.000 1.349 241 W HN -0.114 nan 8.180 nan 0.000 0.536 242 F N 2.161 122.354 119.950 0.406 0.000 2.591 242 F HA 0.290 4.817 4.527 -0.000 0.000 0.309 242 F C -0.954 175.149 175.800 0.506 0.000 1.098 242 F CA -1.321 56.907 58.000 0.381 0.000 0.937 242 F CB 1.348 40.471 39.000 0.204 0.000 1.250 242 F HN 0.151 nan 8.300 nan 0.000 0.447 243 Y N 3.202 123.920 120.300 0.696 0.000 2.360 243 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 243 Y C -0.667 175.343 175.900 0.183 0.000 1.039 243 Y CA -0.966 57.312 58.100 0.296 0.000 1.109 243 Y CB 1.295 39.812 38.460 0.096 0.000 1.201 243 Y HN 0.549 nan 8.280 nan 0.000 0.458 244 K N 7.389 127.551 120.400 -0.397 0.000 2.323 244 K HA 0.482 4.802 4.320 -0.000 0.000 0.259 244 K C -1.393 174.949 176.600 -0.430 0.000 0.947 244 K CA -0.560 55.574 56.287 -0.255 0.000 0.819 244 K CB 0.838 33.264 32.500 -0.124 0.000 1.109 244 K HN 0.796 nan 8.250 nan 0.000 0.429 245 I N 3.830 124.303 120.570 -0.162 0.000 2.441 245 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 245 I C 0.546 176.624 176.117 -0.066 0.000 1.049 245 I CA -0.449 60.806 61.300 -0.076 0.000 1.381 245 I CB 0.903 38.927 38.000 0.041 0.000 1.409 245 I HN 0.605 nan 8.210 nan 0.000 0.523 246 D N 0.000 120.365 120.400 -0.059 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 246 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683