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 2eva_1_A DATA FIRST_RESID 27 DATA SEQUENCE SLHMIDYKEI EVEEVVGRGA FGVVCKAKWR AKDVAIKQIE SESERKAFIV DATA SEQUENCE ELRQLSRVNH PNIVKLYGAC LNPVCLVMEY AEGGSLYNVL HGAEPLPYYT DATA SEQUENCE AAHAMSWCLQ CSQGVAYLHS MQPKALIHRD LKPPNLLLVA GGTVLKICDF DATA SEQUENCE GTXXXXXXXX XXXXGSAAWM APEVFEGSNY SEKCDVFSWG IILWEVITRR DATA SEQUENCE KPFDEIGGPA FRIMWAVHNG TRPPLIKNLP KPIESLMTRC WSKDPSQRPS DATA SEQUENCE MEEIVKIMTH LMRYFPGADE PLQYPCQXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XHSLPPGEDG DATA SEQUENCE RVEPYVDFAE FYRLWSVDHG E 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.639 174.600 0.065 0.000 1.055 27 S CA 0.000 58.231 58.200 0.052 0.000 1.107 27 S CB 0.000 63.229 63.200 0.048 0.000 0.593 28 L N 2.574 123.840 121.223 0.072 0.000 3.089 28 L HA 0.355 4.698 4.340 0.004 0.000 0.235 28 L C -0.531 176.425 176.870 0.142 0.000 0.991 28 L CA -0.816 54.087 54.840 0.104 0.000 1.052 28 L CB 1.274 43.410 42.059 0.128 0.000 1.489 28 L HN 0.971 nan 8.230 nan 0.000 0.414 29 H N 2.297 121.407 119.070 0.067 0.000 2.936 29 H HA -0.144 4.415 4.556 0.004 0.000 0.279 29 H C -1.030 174.332 175.328 0.057 0.000 0.850 29 H CA 1.075 57.171 56.048 0.079 0.000 1.335 29 H CB 0.307 30.134 29.762 0.109 0.000 1.124 29 H HN 0.265 nan 8.280 nan 0.000 0.622 30 M N 5.509 125.154 119.600 0.075 0.000 2.664 30 M HA 0.538 5.021 4.480 0.004 0.000 0.314 30 M C 0.212 176.667 176.300 0.259 0.000 1.200 30 M CA -0.590 54.784 55.300 0.125 0.000 0.916 30 M CB 1.860 34.479 32.600 0.032 0.000 1.717 30 M HN 0.437 nan 8.290 nan 0.000 0.470 31 I N 0.995 121.674 120.570 0.180 0.000 2.827 31 I HA 0.251 4.423 4.170 0.004 0.000 0.298 31 I C -1.132 175.086 176.117 0.169 0.000 1.235 31 I CA -0.893 60.535 61.300 0.213 0.000 1.021 31 I CB 2.955 40.959 38.000 0.007 0.000 1.259 31 I HN 0.630 nan 8.210 nan 0.000 0.427 32 D N 4.362 124.891 120.400 0.216 0.000 2.233 32 D HA 0.076 4.719 4.640 0.004 0.000 0.240 32 D C 0.597 177.032 176.300 0.225 0.000 1.074 32 D CA -0.527 53.585 54.000 0.187 0.000 0.838 32 D CB 1.636 42.529 40.800 0.154 0.000 1.124 32 D HN 0.516 nan 8.370 nan 0.000 0.475 33 Y N 3.350 123.688 120.300 0.062 0.000 2.173 33 Y HA -0.315 4.237 4.550 0.004 0.000 0.282 33 Y C 2.164 178.109 175.900 0.074 0.000 1.192 33 Y CA 2.342 60.473 58.100 0.052 0.000 1.176 33 Y CB -0.102 38.374 38.460 0.025 0.000 0.969 33 Y HN 0.530 nan 8.280 nan 0.000 0.519 34 K N -0.694 119.757 120.400 0.085 0.000 2.519 34 K HA -0.136 4.187 4.320 0.004 0.000 0.196 34 K C 0.819 177.423 176.600 0.007 0.000 1.041 34 K CA 1.516 57.805 56.287 0.003 0.000 0.954 34 K CB -0.128 32.403 32.500 0.051 0.000 0.774 34 K HN 0.283 nan 8.250 nan 0.000 0.480 35 E N 0.796 121.044 120.200 0.080 0.000 2.476 35 E HA 0.224 4.577 4.350 0.004 0.000 0.196 35 E C 0.069 176.796 176.600 0.211 0.000 1.029 35 E CA 0.034 56.520 56.400 0.143 0.000 0.896 35 E CB 0.350 30.199 29.700 0.248 0.000 1.012 35 E HN 0.375 nan 8.360 nan 0.000 0.475 36 I N 1.445 122.055 120.570 0.068 0.000 2.362 36 I HA 0.155 4.328 4.170 0.004 0.000 0.289 36 I C 0.391 176.439 176.117 -0.114 0.000 0.994 36 I CA -0.510 60.809 61.300 0.032 0.000 1.158 36 I CB 1.753 39.728 38.000 -0.042 0.000 1.315 36 I HN -0.247 nan 8.210 nan 0.000 0.451 37 E N 6.989 127.169 120.200 -0.035 0.000 2.042 37 E HA 0.230 4.583 4.350 0.004 0.000 0.260 37 E C -0.742 175.829 176.600 -0.048 0.000 0.975 37 E CA -0.530 55.834 56.400 -0.061 0.000 0.799 37 E CB 1.039 30.721 29.700 -0.029 0.000 1.131 37 E HN 0.349 nan 8.360 nan 0.000 0.423 38 V N 3.782 123.653 119.914 -0.072 0.000 2.901 38 V HA -0.056 4.067 4.120 0.004 0.000 0.307 38 V C 0.755 176.841 176.094 -0.013 0.000 1.084 38 V CA 0.768 63.057 62.300 -0.018 0.000 1.184 38 V CB 0.894 32.729 31.823 0.019 0.000 0.941 38 V HN 0.710 nan 8.190 nan 0.000 0.493 39 E N 0.843 121.039 120.200 -0.007 0.000 2.489 39 E HA 0.329 4.681 4.350 0.004 0.000 0.201 39 E C -0.573 176.025 176.600 -0.003 0.000 0.752 39 E CA -0.869 55.522 56.400 -0.015 0.000 0.948 39 E CB 0.469 30.145 29.700 -0.039 0.000 1.871 39 E HN 0.812 nan 8.360 nan 0.000 0.383 40 E N 1.563 121.758 120.200 -0.009 0.000 2.413 40 E HA 0.037 4.389 4.350 0.004 0.000 0.263 40 E C -0.259 176.351 176.600 0.016 0.000 1.015 40 E CA -0.104 56.299 56.400 0.005 0.000 0.916 40 E CB 0.494 30.196 29.700 0.004 0.000 0.947 40 E HN 0.116 nan 8.360 nan 0.000 0.440 41 V N 3.489 123.419 119.914 0.026 0.000 2.655 41 V HA -0.057 4.065 4.120 0.004 0.000 0.300 41 V C 1.088 177.206 176.094 0.040 0.000 1.044 41 V CA -0.058 62.263 62.300 0.035 0.000 1.095 41 V CB 1.188 33.031 31.823 0.033 0.000 0.952 41 V HN 0.700 nan 8.190 nan 0.000 0.485 42 V N 3.567 123.511 119.914 0.051 0.000 3.528 42 V HA 0.631 4.754 4.120 0.004 0.000 0.294 42 V C 0.669 176.789 176.094 0.043 0.000 1.404 42 V CA 1.155 63.493 62.300 0.065 0.000 1.065 42 V CB 0.051 31.944 31.823 0.116 0.000 0.904 42 V HN 1.225 nan 8.190 nan 0.000 0.435 43 G N 0.507 109.324 108.800 0.029 0.000 2.361 43 G HA2 0.254 4.217 3.960 0.004 0.000 0.305 43 G HA3 0.254 4.217 3.960 0.004 0.000 0.305 43 G C -1.306 173.594 174.900 0.000 0.000 1.367 43 G CA -1.015 44.089 45.100 0.007 0.000 0.951 43 G HN 0.185 nan 8.290 nan 0.000 0.615 44 R N -0.266 120.222 120.500 -0.019 0.000 2.538 44 R HA 0.638 4.981 4.340 0.004 0.000 0.292 44 R C 0.611 176.872 176.300 -0.065 0.000 1.008 44 R CA -0.162 55.925 56.100 -0.022 0.000 0.896 44 R CB 2.106 32.406 30.300 0.000 0.000 1.187 44 R HN 0.937 nan 8.270 nan 0.000 0.440 45 G N 0.554 109.288 108.800 -0.110 0.000 2.945 45 G HA2 0.415 4.377 3.960 0.004 0.000 0.156 45 G HA3 0.415 4.377 3.960 0.004 0.000 0.156 45 G C 0.887 175.675 174.900 -0.186 0.000 1.375 45 G CA 0.151 45.148 45.100 -0.172 0.000 1.039 45 G HN 0.536 nan 8.290 nan 0.000 0.586 46 A N -0.816 121.827 122.820 -0.295 0.000 1.903 46 A HA 0.074 4.397 4.320 0.004 0.000 0.219 46 A C 1.748 179.285 177.584 -0.079 0.000 1.191 46 A CA 2.770 54.674 52.037 -0.222 0.000 0.638 46 A CB -0.661 18.155 19.000 -0.307 0.000 0.823 46 A HN 0.844 nan 8.150 nan 0.000 0.451 47 F N -2.672 117.298 119.950 0.034 0.000 1.997 47 F HA 0.611 5.140 4.527 0.004 0.000 0.217 47 F C 1.540 177.416 175.800 0.126 0.000 1.228 47 F CA -0.611 57.439 58.000 0.084 0.000 1.297 47 F CB -0.907 38.168 39.000 0.126 0.000 1.821 47 F HN 0.205 nan 8.300 nan 0.000 0.270 48 G N 0.977 110.214 108.800 0.728 0.000 2.378 48 G HA2 0.272 4.235 3.960 0.004 0.000 0.334 48 G HA3 0.272 4.235 3.960 0.004 0.000 0.334 48 G C -0.822 174.211 174.900 0.222 0.000 1.339 48 G CA 0.631 46.039 45.100 0.515 0.000 1.158 48 G HN 0.626 nan 8.290 nan 0.000 0.636 49 V N -0.921 119.105 119.914 0.186 0.000 2.577 49 V HA 0.525 4.648 4.120 0.004 0.000 0.303 49 V C -0.453 175.699 176.094 0.097 0.000 1.042 49 V CA -0.768 61.593 62.300 0.101 0.000 0.872 49 V CB 1.866 33.735 31.823 0.077 0.000 0.998 49 V HN 0.534 nan 8.190 nan 0.000 0.423 50 V N 6.494 126.444 119.914 0.059 0.000 2.465 50 V HA 0.525 4.647 4.120 0.004 0.000 0.279 50 V C 0.134 176.266 176.094 0.063 0.000 1.045 50 V CA -0.234 62.101 62.300 0.058 0.000 0.938 50 V CB 1.046 32.886 31.823 0.029 0.000 0.986 50 V HN 1.029 nan 8.190 nan 0.000 0.467 51 C N 3.890 123.233 119.300 0.071 0.000 2.779 51 C HA 0.692 5.154 4.460 0.004 0.000 0.314 51 C C 0.112 175.128 174.990 0.044 0.000 1.231 51 C CA -1.194 57.858 59.018 0.057 0.000 1.652 51 C CB 1.807 29.581 27.740 0.057 0.000 2.198 51 C HN 0.883 nan 8.230 nan 0.000 0.483 52 K N 1.157 121.556 120.400 -0.003 0.000 2.126 52 K HA 0.788 5.111 4.320 0.004 0.000 0.257 52 K C -0.298 176.259 176.600 -0.072 0.000 1.007 52 K CA 0.281 56.505 56.287 -0.106 0.000 0.928 52 K CB 0.629 33.014 32.500 -0.193 0.000 1.013 52 K HN 1.081 nan 8.250 nan 0.000 0.473 53 A N 2.190 124.955 122.820 -0.092 0.000 2.511 53 A HA 0.588 4.911 4.320 0.004 0.000 0.293 53 A C -1.608 175.977 177.584 0.002 0.000 1.098 53 A CA -0.890 51.132 52.037 -0.025 0.000 0.643 53 A CB 0.919 19.933 19.000 0.024 0.000 1.302 53 A HN 0.593 nan 8.150 nan 0.000 0.446 54 K N -0.986 119.444 120.400 0.050 0.000 2.426 54 K HA 0.585 4.908 4.320 0.004 0.000 0.251 54 K C -2.013 174.714 176.600 0.212 0.000 0.941 54 K CA -0.251 56.091 56.287 0.092 0.000 0.808 54 K CB 2.718 35.237 32.500 0.032 0.000 1.265 54 K HN 0.732 nan 8.250 nan 0.000 0.432 55 W N 2.951 124.240 121.300 -0.018 0.000 3.473 55 W HA 0.255 4.918 4.660 0.005 0.000 0.324 55 W C -0.739 175.756 176.519 -0.039 0.000 1.099 55 W CA -0.300 57.034 57.345 -0.019 0.000 1.277 55 W CB 0.699 30.165 29.460 0.009 0.000 1.216 55 W HN 0.747 nan 8.180 nan 0.000 0.423 56 R N 4.829 125.044 120.500 -0.475 0.000 3.531 56 R HA -0.111 4.232 4.340 0.004 0.000 0.280 56 R C 0.823 176.956 176.300 -0.279 0.000 1.130 56 R CA 1.116 56.895 56.100 -0.535 0.000 0.757 56 R CB -1.719 28.003 30.300 -0.963 0.000 1.218 56 R HN 1.623 nan 8.270 nan 0.000 0.454 57 A N -1.452 121.278 122.820 -0.149 0.000 2.979 57 A HA -0.263 4.060 4.320 0.004 0.000 0.260 57 A C 0.031 177.585 177.584 -0.049 0.000 1.282 57 A CA 1.934 53.921 52.037 -0.083 0.000 0.971 57 A CB -0.692 18.253 19.000 -0.091 0.000 1.124 57 A HN 0.272 nan 8.150 nan 0.000 0.826 58 K N 1.272 121.655 120.400 -0.028 0.000 2.244 58 K HA 0.469 4.791 4.320 0.004 0.000 0.260 58 K C -0.786 175.883 176.600 0.115 0.000 0.951 58 K CA -0.766 55.542 56.287 0.035 0.000 0.826 58 K CB 0.932 33.444 32.500 0.020 0.000 1.108 58 K HN 0.326 nan 8.250 nan 0.000 0.433 59 D N 1.953 122.418 120.400 0.109 0.000 2.390 59 D HA 0.191 4.834 4.640 0.004 0.000 0.249 59 D C -0.100 176.321 176.300 0.201 0.000 1.144 59 D CA 0.152 54.208 54.000 0.094 0.000 0.880 59 D CB 1.136 41.963 40.800 0.045 0.000 1.182 59 D HN 0.047 nan 8.370 nan 0.000 0.451 60 V N 0.766 120.776 119.914 0.159 0.000 3.158 60 V HA 0.804 4.927 4.120 0.004 0.000 0.311 60 V C -0.442 175.734 176.094 0.137 0.000 1.181 60 V CA -0.931 61.507 62.300 0.229 0.000 1.054 60 V CB 2.109 34.093 31.823 0.268 0.000 1.085 60 V HN 0.645 nan 8.190 nan 0.000 0.446 61 A N 2.047 124.957 122.820 0.150 0.000 2.393 61 A HA 0.954 5.277 4.320 0.004 0.000 0.306 61 A C -1.044 176.579 177.584 0.064 0.000 1.050 61 A CA -0.496 51.623 52.037 0.137 0.000 0.724 61 A CB 1.346 20.475 19.000 0.216 0.000 1.248 61 A HN 1.177 nan 8.150 nan 0.000 0.424 62 I N -0.277 120.334 120.570 0.068 0.000 2.619 62 I HA 0.734 4.907 4.170 0.004 0.000 0.292 62 I C -0.724 175.453 176.117 0.100 0.000 1.100 62 I CA -0.919 60.423 61.300 0.071 0.000 1.043 62 I CB 2.439 40.494 38.000 0.091 0.000 1.239 62 I HN 0.648 nan 8.210 nan 0.000 0.420 63 K N 4.668 125.148 120.400 0.134 0.000 2.323 63 K HA 0.673 4.996 4.320 0.004 0.000 0.259 63 K C -1.183 175.653 176.600 0.394 0.000 0.947 63 K CA -0.702 55.715 56.287 0.217 0.000 0.819 63 K CB 2.161 34.754 32.500 0.156 0.000 1.109 63 K HN 0.772 nan 8.250 nan 0.000 0.429 64 Q N 2.151 122.118 119.800 0.278 0.000 2.378 64 Q HA 0.513 4.856 4.340 0.004 0.000 0.276 64 Q C -0.088 175.843 176.000 -0.115 0.000 1.083 64 Q CA -1.265 54.555 55.803 0.028 0.000 0.856 64 Q CB 2.088 30.794 28.738 -0.054 0.000 1.383 64 Q HN 0.761 nan 8.270 nan 0.000 0.458 65 I N -2.357 117.905 120.570 -0.513 0.000 2.713 65 I HA 0.358 4.530 4.170 0.004 0.000 0.300 65 I C -0.478 175.540 176.117 -0.165 0.000 1.009 65 I CA -0.474 60.591 61.300 -0.392 0.000 1.305 65 I CB 0.874 38.534 38.000 -0.566 0.000 1.430 65 I HN 0.562 nan 8.210 nan 0.000 0.546 66 E N 3.147 123.304 120.200 -0.072 0.000 3.568 66 E HA 0.357 4.709 4.350 0.004 0.000 0.213 66 E C -0.917 175.659 176.600 -0.039 0.000 1.197 66 E CA -0.335 56.043 56.400 -0.038 0.000 1.126 66 E CB 0.752 30.459 29.700 0.012 0.000 1.285 66 E HN 0.739 nan 8.360 nan 0.000 0.418 67 S N 1.216 116.872 115.700 -0.074 0.000 2.814 67 S HA -0.131 4.341 4.470 0.004 0.000 0.857 67 S C -0.222 174.330 174.600 -0.081 0.000 0.866 67 S CA -0.434 57.727 58.200 -0.064 0.000 1.492 67 S CB 0.046 63.226 63.200 -0.033 0.000 1.072 67 S HN 0.479 nan 8.310 nan 0.000 0.223 68 E N 2.312 122.460 120.200 -0.087 0.000 2.461 68 E HA 0.338 4.691 4.350 0.004 0.000 0.263 68 E C 1.320 177.880 176.600 -0.066 0.000 1.143 68 E CA 0.984 57.328 56.400 -0.093 0.000 0.994 68 E CB 0.289 29.941 29.700 -0.080 0.000 0.973 68 E HN 1.590 nan 8.360 nan 0.000 0.457 69 S N -0.387 115.272 115.700 -0.068 0.000 1.264 69 S HA -0.170 4.303 4.470 0.004 0.000 0.252 69 S C 0.926 175.484 174.600 -0.069 0.000 0.654 69 S CA 0.436 58.607 58.200 -0.048 0.000 1.012 69 S CB -1.182 62.004 63.200 -0.024 0.000 1.021 69 S HN 0.599 nan 8.310 nan 0.000 0.487 70 E N 1.334 121.483 120.200 -0.085 0.000 2.481 70 E HA 0.168 4.521 4.350 0.004 0.000 0.195 70 E C 1.757 178.270 176.600 -0.145 0.000 1.047 70 E CA 0.511 56.835 56.400 -0.126 0.000 0.867 70 E CB -0.047 29.634 29.700 -0.031 0.000 0.858 70 E HN 0.571 nan 8.360 nan 0.000 0.513 71 R N 1.900 122.319 120.500 -0.136 0.000 2.073 71 R HA -0.124 4.219 4.340 0.004 0.000 0.234 71 R C 1.988 178.245 176.300 -0.072 0.000 1.134 71 R CA 1.467 57.497 56.100 -0.117 0.000 0.952 71 R CB 0.000 30.238 30.300 -0.105 0.000 0.850 71 R HN -0.133 nan 8.270 nan 0.000 0.433 72 K N 0.197 120.548 120.400 -0.081 0.000 2.009 72 K HA -0.077 4.246 4.320 0.004 0.000 0.210 72 K C 2.045 178.584 176.600 -0.101 0.000 1.049 72 K CA 1.673 57.918 56.287 -0.069 0.000 0.929 72 K CB -0.684 31.782 32.500 -0.057 0.000 0.714 72 K HN 0.313 nan 8.250 nan 0.000 0.440 73 A N 0.658 123.361 122.820 -0.196 0.000 1.883 73 A HA -0.172 4.151 4.320 0.004 0.000 0.217 73 A C 2.172 179.524 177.584 -0.386 0.000 1.186 73 A CA 1.434 53.262 52.037 -0.349 0.000 0.624 73 A CB -0.829 17.751 19.000 -0.700 0.000 0.822 73 A HN 0.226 nan 8.150 nan 0.000 0.444 74 F N 0.134 119.758 119.950 -0.542 0.000 2.161 74 F HA -0.182 4.347 4.527 0.004 0.000 0.300 74 F C 2.154 177.864 175.800 -0.151 0.000 1.089 74 F CA 1.220 59.035 58.000 -0.309 0.000 1.282 74 F CB -0.080 38.783 39.000 -0.228 0.000 1.010 74 F HN 0.136 nan 8.300 nan 0.000 0.485 75 I N -0.892 119.701 120.570 0.038 0.000 2.252 75 I HA -0.211 3.962 4.170 0.004 0.000 0.245 75 I C 2.433 178.541 176.117 -0.015 0.000 1.102 75 I CA 1.038 62.346 61.300 0.014 0.000 1.385 75 I CB -1.437 36.563 38.000 -0.001 0.000 1.064 75 I HN -0.052 nan 8.210 nan 0.000 0.414 76 V N 0.710 120.603 119.914 -0.035 0.000 2.343 76 V HA -0.243 3.880 4.120 0.004 0.000 0.247 76 V C 2.487 178.561 176.094 -0.035 0.000 1.051 76 V CA 1.571 63.858 62.300 -0.022 0.000 1.036 76 V CB -0.650 31.165 31.823 -0.013 0.000 0.654 76 V HN 0.412 nan 8.190 nan 0.000 0.451 77 E N -0.187 119.969 120.200 -0.074 0.000 2.118 77 E HA -0.215 4.138 4.350 0.004 0.000 0.195 77 E C 2.269 178.792 176.600 -0.129 0.000 0.992 77 E CA 1.307 57.627 56.400 -0.134 0.000 0.804 77 E CB -0.156 29.431 29.700 -0.188 0.000 0.741 77 E HN 0.513 nan 8.360 nan 0.000 0.458 78 L N 0.660 121.838 121.223 -0.076 0.000 1.970 78 L HA -0.250 4.093 4.340 0.004 0.000 0.212 78 L C 2.839 179.695 176.870 -0.024 0.000 1.071 78 L CA 1.842 56.658 54.840 -0.041 0.000 0.751 78 L CB -0.496 41.564 42.059 0.002 0.000 0.889 78 L HN 0.152 nan 8.230 nan 0.000 0.432 79 R N -0.039 120.456 120.500 -0.008 0.000 2.103 79 R HA -0.236 4.106 4.340 0.004 0.000 0.242 79 R C 2.028 178.341 176.300 0.021 0.000 1.142 79 R CA 1.784 57.890 56.100 0.010 0.000 0.960 79 R CB -0.634 29.675 30.300 0.014 0.000 0.858 79 R HN 0.446 nan 8.270 nan 0.000 0.439 80 Q N 0.914 120.722 119.800 0.014 0.000 1.990 80 Q HA -0.042 4.301 4.340 0.004 0.000 0.200 80 Q C 2.396 178.422 176.000 0.043 0.000 0.980 80 Q CA 1.667 57.503 55.803 0.055 0.000 0.832 80 Q CB -0.187 28.596 28.738 0.075 0.000 0.897 80 Q HN 0.355 nan 8.270 nan 0.000 0.427 81 L N 1.195 122.374 121.223 -0.074 0.000 2.261 81 L HA -0.186 4.156 4.340 0.004 0.000 0.216 81 L C 2.560 179.430 176.870 -0.001 0.000 1.114 81 L CA 1.164 55.948 54.840 -0.094 0.000 0.777 81 L CB -0.454 41.485 42.059 -0.199 0.000 0.910 81 L HN 0.330 nan 8.230 nan 0.000 0.440 82 S N -0.732 114.979 115.700 0.018 0.000 2.461 82 S HA -0.086 4.386 4.470 0.004 0.000 0.228 82 S C 1.956 176.601 174.600 0.075 0.000 1.005 82 S CA 0.184 58.411 58.200 0.044 0.000 0.942 82 S CB -0.052 63.171 63.200 0.038 0.000 0.776 82 S HN 0.415 nan 8.310 nan 0.000 0.514 83 R N 1.166 121.722 120.500 0.093 0.000 2.100 83 R HA 0.195 4.538 4.340 0.004 0.000 0.220 83 R C 0.894 177.308 176.300 0.190 0.000 1.091 83 R CA 0.817 56.990 56.100 0.121 0.000 0.986 83 R CB -0.475 29.891 30.300 0.110 0.000 0.888 83 R HN 0.512 nan 8.270 nan 0.000 0.444 84 V N 0.412 120.465 119.914 0.232 0.000 2.715 84 V HA 0.214 4.337 4.120 0.004 0.000 0.299 84 V C -0.271 175.948 176.094 0.209 0.000 1.054 84 V CA -0.299 62.207 62.300 0.344 0.000 1.077 84 V CB 1.032 33.092 31.823 0.395 0.000 0.972 84 V HN 0.329 nan 8.190 nan 0.000 0.484 85 N N 2.797 121.589 118.700 0.153 0.000 2.699 85 N HA 0.301 5.043 4.740 0.004 0.000 0.271 85 N C -1.564 173.826 175.510 -0.200 0.000 1.216 85 N CA -0.521 52.538 53.050 0.016 0.000 0.844 85 N CB 0.779 39.306 38.487 0.067 0.000 1.462 85 N HN 1.095 nan 8.380 nan 0.000 0.555 86 H N 3.086 121.957 119.070 -0.331 0.000 3.046 86 H HA 0.287 4.846 4.556 0.005 0.000 0.363 86 H C -2.387 172.823 175.328 -0.198 0.000 1.203 86 H CA -1.024 54.765 56.048 -0.432 0.000 1.169 86 H CB 2.553 31.816 29.762 -0.831 0.000 1.851 86 H HN 0.296 nan 8.280 nan 0.000 0.546 87 P HA -0.059 nan 4.420 nan 0.000 0.219 87 P C 0.345 177.638 177.300 -0.010 0.000 1.146 87 P CA 1.057 64.012 63.100 -0.241 0.000 0.808 87 P CB 0.378 31.883 31.700 -0.324 0.000 0.779 88 N N -0.429 118.419 118.700 0.246 0.000 2.380 88 N HA 0.207 4.950 4.740 0.004 0.000 0.255 88 N C -0.124 175.478 175.510 0.153 0.000 1.158 88 N CA 0.181 53.356 53.050 0.208 0.000 0.878 88 N CB 0.661 39.286 38.487 0.230 0.000 1.138 88 N HN 0.247 nan 8.380 nan 0.000 0.509 89 I N 0.620 121.272 120.570 0.137 0.000 2.569 89 I HA 0.180 4.353 4.170 0.004 0.000 0.290 89 I C 0.252 176.408 176.117 0.065 0.000 1.088 89 I CA -1.373 60.004 61.300 0.128 0.000 1.047 89 I CB 2.563 40.669 38.000 0.176 0.000 1.237 89 I HN -0.220 nan 8.210 nan 0.000 0.421 90 V N 2.642 122.579 119.914 0.038 0.000 2.584 90 V HA 0.044 4.167 4.120 0.004 0.000 0.303 90 V C 0.358 176.404 176.094 -0.081 0.000 1.035 90 V CA -0.199 62.074 62.300 -0.045 0.000 1.172 90 V CB 0.049 31.825 31.823 -0.079 0.000 0.896 90 V HN 0.840 nan 8.190 nan 0.000 0.486 91 K N 3.887 124.212 120.400 -0.126 0.000 2.322 91 K HA 0.446 4.769 4.320 0.004 0.000 0.283 91 K C -0.634 175.780 176.600 -0.310 0.000 1.042 91 K CA -0.774 55.422 56.287 -0.152 0.000 0.958 91 K CB 1.083 33.523 32.500 -0.099 0.000 0.984 91 K HN 0.764 nan 8.250 nan 0.000 0.473 92 L N 5.313 126.414 121.223 -0.203 0.000 2.307 92 L HA 0.209 4.551 4.340 0.004 0.000 0.282 92 L C -0.306 176.493 176.870 -0.118 0.000 1.051 92 L CA 0.078 54.788 54.840 -0.217 0.000 0.804 92 L CB 0.882 42.871 42.059 -0.116 0.000 1.197 92 L HN 0.700 nan 8.230 nan 0.000 0.431 93 Y N 3.071 123.300 120.300 -0.118 0.000 2.479 93 Y HA 0.586 5.139 4.550 0.005 0.000 0.283 93 Y C 1.292 177.041 175.900 -0.252 0.000 1.109 93 Y CA -0.213 57.775 58.100 -0.187 0.000 1.239 93 Y CB -0.056 38.234 38.460 -0.283 0.000 1.108 93 Y HN 0.660 nan 8.280 nan 0.000 0.548 94 G N -1.488 107.276 108.800 -0.060 0.000 2.317 94 G HA2 0.569 4.531 3.960 0.004 0.000 0.293 94 G HA3 0.569 4.531 3.960 0.004 0.000 0.293 94 G C -1.550 173.325 174.900 -0.042 0.000 1.287 94 G CA -0.177 44.919 45.100 -0.007 0.000 0.850 94 G HN 0.307 nan 8.290 nan 0.000 0.515 95 A N -1.952 120.875 122.820 0.011 0.000 3.065 95 A HA 1.031 5.353 4.320 0.004 0.000 0.293 95 A C -0.552 177.051 177.584 0.031 0.000 1.213 95 A CA 0.131 52.178 52.037 0.016 0.000 0.667 95 A CB 1.062 20.087 19.000 0.041 0.000 1.412 95 A HN 2.741 nan 8.150 nan 0.000 0.601 96 C N -2.390 116.930 119.300 0.034 0.000 3.175 96 C HA 0.504 4.967 4.460 0.004 0.000 0.399 96 C C -0.120 174.863 174.990 -0.011 0.000 1.053 96 C CA -0.434 58.600 59.018 0.027 0.000 1.102 96 C CB 0.089 27.859 27.740 0.050 0.000 1.488 96 C HN 1.136 nan 8.230 nan 0.000 0.580 97 L N 2.317 123.529 121.223 -0.018 0.000 2.700 97 L HA 0.198 4.541 4.340 0.004 0.000 0.234 97 L C 1.680 178.507 176.870 -0.071 0.000 1.156 97 L CA 0.050 54.858 54.840 -0.054 0.000 0.946 97 L CB -0.237 41.800 42.059 -0.037 0.000 1.216 97 L HN 0.836 nan 8.230 nan 0.000 0.493 98 N N 1.720 120.387 118.700 -0.055 0.000 2.013 98 N HA -0.137 4.606 4.740 0.004 0.000 0.195 98 N C -0.986 174.437 175.510 -0.145 0.000 1.051 98 N CA 1.933 54.951 53.050 -0.053 0.000 0.851 98 N CB -1.699 36.798 38.487 0.016 0.000 1.044 98 N HN 0.366 nan 8.380 nan 0.000 0.422 99 P HA 0.226 nan 4.420 nan 0.000 0.260 99 P C -0.091 177.017 177.300 -0.319 0.000 1.203 99 P CA 0.199 63.078 63.100 -0.367 0.000 0.866 99 P CB 1.748 33.005 31.700 -0.738 0.000 1.163 100 V N 0.354 120.104 119.914 -0.272 0.000 3.144 100 V HA -0.069 4.054 4.120 0.004 0.000 0.452 100 V C -0.769 175.178 176.094 -0.245 0.000 0.682 100 V CA 0.016 62.179 62.300 -0.227 0.000 1.986 100 V CB -1.403 30.254 31.823 -0.277 0.000 2.461 100 V HN 0.772 nan 8.190 nan 0.000 0.493 101 C N 6.482 125.759 119.300 -0.039 0.000 3.307 101 C HA 0.826 5.289 4.460 0.004 0.000 0.333 101 C C -1.035 174.066 174.990 0.185 0.000 1.291 101 C CA -1.202 57.898 59.018 0.136 0.000 1.273 101 C CB 1.253 29.026 27.740 0.055 0.000 1.580 101 C HN 1.155 nan 8.230 nan 0.000 0.481 102 L N 2.324 123.687 121.223 0.233 0.000 2.289 102 L HA 0.630 4.972 4.340 0.004 0.000 0.285 102 L C 0.148 177.015 176.870 -0.005 0.000 1.049 102 L CA -0.199 54.680 54.840 0.065 0.000 0.804 102 L CB 1.650 43.702 42.059 -0.012 0.000 1.195 102 L HN 0.692 nan 8.230 nan 0.000 0.428 103 V N 5.079 124.943 119.914 -0.083 0.000 2.277 103 V HA 0.419 4.542 4.120 0.004 0.000 0.269 103 V C 0.331 176.313 176.094 -0.185 0.000 1.036 103 V CA -0.353 61.865 62.300 -0.136 0.000 0.821 103 V CB 0.339 31.977 31.823 -0.309 0.000 1.052 103 V HN 0.741 nan 8.190 nan 0.000 0.462 104 M N 2.528 122.008 119.600 -0.199 0.000 2.679 104 M HA 0.555 5.038 4.480 0.004 0.000 0.287 104 M C 0.388 176.411 176.300 -0.461 0.000 1.202 104 M CA -0.702 54.373 55.300 -0.376 0.000 0.911 104 M CB 0.913 33.372 32.600 -0.235 0.000 1.556 104 M HN 0.644 nan 8.290 nan 0.000 0.511 105 E N 0.540 120.383 120.200 -0.596 0.000 2.373 105 E HA 0.074 4.426 4.350 0.004 0.000 0.263 105 E C -1.550 175.037 176.600 -0.023 0.000 1.073 105 E CA -0.546 55.667 56.400 -0.312 0.000 0.894 105 E CB 0.675 30.233 29.700 -0.238 0.000 1.008 105 E HN 0.578 nan 8.360 nan 0.000 0.420 106 Y N 2.062 122.364 120.300 0.003 0.000 2.404 106 Y HA 0.373 4.925 4.550 0.005 0.000 0.344 106 Y C -0.445 175.454 175.900 -0.001 0.000 0.995 106 Y CA -0.979 57.126 58.100 0.007 0.000 1.201 106 Y CB 0.756 39.243 38.460 0.045 0.000 1.151 106 Y HN 0.648 nan 8.280 nan 0.000 0.517 107 A N 7.283 129.724 122.820 -0.632 0.000 2.544 107 A HA 0.149 4.472 4.320 0.004 0.000 0.301 107 A C 1.315 178.398 177.584 -0.835 0.000 1.368 107 A CA -0.149 51.565 52.037 -0.538 0.000 1.045 107 A CB -0.393 18.402 19.000 -0.341 0.000 1.129 107 A HN 0.912 nan 8.150 nan 0.000 0.540 108 E N 3.333 123.188 120.200 -0.575 0.000 2.085 108 E HA -0.205 4.147 4.350 0.004 0.000 0.194 108 E C 1.517 177.992 176.600 -0.208 0.000 0.994 108 E CA 1.658 57.862 56.400 -0.327 0.000 0.801 108 E CB -0.618 29.054 29.700 -0.047 0.000 0.743 108 E HN 0.604 nan 8.360 nan 0.000 0.453 109 G N 1.117 109.805 108.800 -0.186 0.000 2.559 109 G HA2 0.167 4.129 3.960 0.004 0.000 0.216 109 G HA3 0.167 4.129 3.960 0.004 0.000 0.216 109 G C 0.910 175.713 174.900 -0.161 0.000 1.126 109 G CA 0.708 45.724 45.100 -0.140 0.000 0.778 109 G HN 0.716 nan 8.290 nan 0.000 0.543 110 G N -0.563 108.114 108.800 -0.204 0.000 2.642 110 G HA2 0.044 4.007 3.960 0.004 0.000 0.231 110 G HA3 0.044 4.007 3.960 0.004 0.000 0.231 110 G C 0.310 175.107 174.900 -0.171 0.000 1.338 110 G CA 0.307 45.310 45.100 -0.161 0.000 0.883 110 G HN 1.508 nan 8.290 nan 0.000 0.570 111 S N -0.972 114.651 115.700 -0.128 0.000 2.632 111 S HA 0.575 5.048 4.470 0.004 0.000 0.271 111 S C 1.338 175.813 174.600 -0.207 0.000 1.260 111 S CA 0.260 58.378 58.200 -0.137 0.000 1.010 111 S CB 1.745 64.915 63.200 -0.050 0.000 0.965 111 S HN 1.889 nan 8.310 nan 0.000 0.534 112 L N 1.262 122.324 121.223 -0.269 0.000 2.217 112 L HA 0.102 4.445 4.340 0.004 0.000 0.211 112 L C 1.974 178.662 176.870 -0.303 0.000 1.107 112 L CA 1.486 56.071 54.840 -0.425 0.000 0.783 112 L CB -1.203 40.568 42.059 -0.480 0.000 0.919 112 L HN 0.904 nan 8.230 nan 0.000 0.442 113 Y N 0.312 120.478 120.300 -0.223 0.000 2.145 113 Y HA -0.259 4.293 4.550 0.004 0.000 0.286 113 Y C 2.367 178.212 175.900 -0.092 0.000 1.145 113 Y CA 2.120 60.165 58.100 -0.092 0.000 1.148 113 Y CB -0.298 38.143 38.460 -0.031 0.000 0.981 113 Y HN 0.301 nan 8.280 nan 0.000 0.507 114 N N -0.095 118.575 118.700 -0.049 0.000 2.223 114 N HA -0.161 4.582 4.740 0.004 0.000 0.185 114 N C 1.948 177.343 175.510 -0.192 0.000 1.016 114 N CA 1.538 54.534 53.050 -0.091 0.000 0.863 114 N CB -0.473 38.020 38.487 0.010 0.000 0.983 114 N HN 0.325 nan 8.380 nan 0.000 0.429 115 V N 1.559 121.323 119.914 -0.251 0.000 2.358 115 V HA -0.136 3.987 4.120 0.004 0.000 0.246 115 V C 2.339 178.267 176.094 -0.277 0.000 1.047 115 V CA 1.156 63.304 62.300 -0.253 0.000 1.035 115 V CB -0.335 31.257 31.823 -0.384 0.000 0.658 115 V HN 0.197 nan 8.190 nan 0.000 0.452 116 L N -0.733 120.215 121.223 -0.457 0.000 2.049 116 L HA -0.033 4.310 4.340 0.004 0.000 0.203 116 L C 2.029 178.488 176.870 -0.685 0.000 1.074 116 L CA 1.303 55.770 54.840 -0.622 0.000 0.749 116 L CB -0.530 40.954 42.059 -0.959 0.000 0.907 116 L HN 0.430 nan 8.230 nan 0.000 0.439 117 H N -0.926 117.915 119.070 -0.381 0.000 2.674 117 H HA 0.290 4.848 4.556 0.005 0.000 0.274 117 H C 1.042 176.184 175.328 -0.310 0.000 1.121 117 H CA 0.231 56.059 56.048 -0.366 0.000 1.132 117 H CB -0.061 29.391 29.762 -0.517 0.000 1.606 117 H HN 0.208 nan 8.280 nan 0.000 0.558 118 G N 1.065 109.751 108.800 -0.190 0.000 2.466 118 G HA2 0.260 4.222 3.960 0.004 0.000 0.279 118 G HA3 0.260 4.222 3.960 0.004 0.000 0.279 118 G C 0.143 175.042 174.900 -0.001 0.000 1.410 118 G CA 0.112 45.175 45.100 -0.062 0.000 1.065 118 G HN 0.394 nan 8.290 nan 0.000 0.547 119 A N -1.565 121.267 122.820 0.021 0.000 2.388 119 A HA 0.504 4.827 4.320 0.004 0.000 0.257 119 A C 1.129 178.728 177.584 0.026 0.000 1.095 119 A CA 0.675 52.729 52.037 0.030 0.000 0.791 119 A CB 0.056 19.078 19.000 0.036 0.000 1.029 119 A HN 0.797 nan 8.150 nan 0.000 0.489 120 E N 0.800 121.018 120.200 0.029 0.000 2.940 120 E HA -0.247 4.105 4.350 0.004 0.000 0.213 120 E C -1.395 175.227 176.600 0.036 0.000 0.874 120 E CA 2.775 59.194 56.400 0.031 0.000 1.423 120 E CB -1.659 28.059 29.700 0.029 0.000 1.452 120 E HN 0.742 nan 8.360 nan 0.000 0.461 121 P HA -0.015 nan 4.420 nan 0.000 0.262 121 P C -0.678 176.647 177.300 0.042 0.000 1.455 121 P CA 0.634 63.759 63.100 0.042 0.000 1.217 121 P CB -0.281 31.442 31.700 0.037 0.000 1.625 122 L N 5.908 127.161 121.223 0.050 0.000 2.375 122 L HA 0.402 4.745 4.340 0.004 0.000 0.271 122 L C -1.618 175.298 176.870 0.077 0.000 1.107 122 L CA -2.257 52.608 54.840 0.041 0.000 0.806 122 L CB 1.087 43.165 42.059 0.033 0.000 1.146 122 L HN 0.158 nan 8.230 nan 0.000 0.447 123 P HA 0.063 nan 4.420 nan 0.000 0.281 123 P C -1.435 175.997 177.300 0.220 0.000 1.249 123 P CA -0.385 62.803 63.100 0.147 0.000 0.810 123 P CB 0.847 32.614 31.700 0.111 0.000 1.008 124 Y N 3.673 124.071 120.300 0.163 0.000 2.299 124 Y HA 0.405 4.957 4.550 0.004 0.000 0.326 124 Y C -0.759 175.282 175.900 0.235 0.000 1.164 124 Y CA -0.208 57.995 58.100 0.172 0.000 1.234 124 Y CB 0.470 39.034 38.460 0.174 0.000 1.219 124 Y HN 0.442 nan 8.280 nan 0.000 0.497 125 Y N 2.186 122.212 120.300 -0.457 0.000 2.588 125 Y HA 0.725 5.278 4.550 0.004 0.000 0.343 125 Y C -0.789 174.788 175.900 -0.539 0.000 1.065 125 Y CA -0.939 56.905 58.100 -0.427 0.000 1.038 125 Y CB 0.732 39.076 38.460 -0.193 0.000 1.297 125 Y HN 0.729 nan 8.280 nan 0.000 0.467 126 T N -1.506 113.028 114.554 -0.033 0.000 2.922 126 T HA 0.673 5.026 4.350 0.004 0.000 0.281 126 T C 1.111 175.722 174.700 -0.148 0.000 1.005 126 T CA -0.368 61.594 62.100 -0.230 0.000 0.982 126 T CB 1.353 70.101 68.868 -0.200 0.000 1.158 126 T HN 1.144 nan 8.240 nan 0.000 0.566 127 A N 0.164 122.854 122.820 -0.217 0.000 1.972 127 A HA 0.242 4.564 4.320 0.004 0.000 0.219 127 A C 2.547 180.014 177.584 -0.194 0.000 1.169 127 A CA 1.717 53.618 52.037 -0.227 0.000 0.635 127 A CB -1.543 17.326 19.000 -0.218 0.000 0.810 127 A HN 1.195 nan 8.150 nan 0.000 0.446 128 A N -0.993 121.757 122.820 -0.116 0.000 1.933 128 A HA -0.169 4.154 4.320 0.004 0.000 0.218 128 A C 2.056 179.393 177.584 -0.411 0.000 1.175 128 A CA 1.559 53.496 52.037 -0.166 0.000 0.628 128 A CB -0.832 18.067 19.000 -0.168 0.000 0.814 128 A HN 0.644 nan 8.150 nan 0.000 0.444 129 H N -0.278 118.515 119.070 -0.462 0.000 2.299 129 H HA -0.029 4.530 4.556 0.004 0.000 0.302 129 H C 2.654 177.253 175.328 -1.215 0.000 1.078 129 H CA 1.488 56.955 56.048 -0.968 0.000 1.323 129 H CB -0.750 28.327 29.762 -1.141 0.000 1.381 129 H HN 0.503 nan 8.280 nan 0.000 0.498 130 A N 1.557 123.996 122.820 -0.635 0.000 1.892 130 A HA -0.197 4.126 4.320 0.004 0.000 0.218 130 A C 2.526 179.953 177.584 -0.262 0.000 1.188 130 A CA 2.039 53.873 52.037 -0.340 0.000 0.631 130 A CB -0.465 18.473 19.000 -0.104 0.000 0.822 130 A HN 0.190 nan 8.150 nan 0.000 0.447 131 M N -0.441 118.936 119.600 -0.370 0.000 2.175 131 M HA -0.082 4.401 4.480 0.004 0.000 0.264 131 M C 2.467 178.662 176.300 -0.176 0.000 1.063 131 M CA 1.835 56.924 55.300 -0.351 0.000 1.119 131 M CB -1.626 30.539 32.600 -0.725 0.000 1.377 131 M HN 0.552 nan 8.290 nan 0.000 0.415 132 S N -0.257 115.312 115.700 -0.219 0.000 2.368 132 S HA -0.143 4.329 4.470 0.004 0.000 0.225 132 S C 1.749 176.375 174.600 0.043 0.000 1.030 132 S CA 0.978 59.114 58.200 -0.108 0.000 0.999 132 S CB -0.188 62.903 63.200 -0.183 0.000 0.844 132 S HN 0.496 nan 8.310 nan 0.000 0.459 133 W N 1.280 122.550 121.300 -0.049 0.000 2.358 133 W HA -0.049 4.613 4.660 0.004 0.000 0.303 133 W C 2.814 179.316 176.519 -0.028 0.000 1.208 133 W CA 0.084 57.391 57.345 -0.064 0.000 1.274 133 W CB -1.801 27.573 29.460 -0.143 0.000 1.138 133 W HN 0.377 nan 8.180 nan 0.000 0.515 134 C N -0.426 118.989 119.300 0.191 0.000 2.440 134 C HA -0.158 4.305 4.460 0.004 0.000 0.278 134 C C 2.772 178.016 174.990 0.424 0.000 1.295 134 C CA 0.726 59.861 59.018 0.194 0.000 1.738 134 C CB -1.505 26.215 27.740 -0.034 0.000 1.987 134 C HN 0.280 nan 8.230 nan 0.000 0.492 135 L N 1.258 122.639 121.223 0.263 0.000 2.017 135 L HA -0.164 4.179 4.340 0.004 0.000 0.208 135 L C 2.438 179.404 176.870 0.160 0.000 1.073 135 L CA 1.913 56.872 54.840 0.198 0.000 0.745 135 L CB -1.003 41.121 42.059 0.109 0.000 0.894 135 L HN 0.376 nan 8.230 nan 0.000 0.432 136 Q N -1.453 118.442 119.800 0.159 0.000 2.167 136 Q HA -0.215 4.128 4.340 0.004 0.000 0.202 136 Q C 2.505 178.582 176.000 0.127 0.000 0.970 136 Q CA 1.605 57.491 55.803 0.138 0.000 0.855 136 Q CB -0.513 28.312 28.738 0.145 0.000 0.911 136 Q HN 0.741 nan 8.270 nan 0.000 0.438 137 C N 0.646 120.048 119.300 0.169 0.000 2.453 137 C HA -0.128 4.335 4.460 0.004 0.000 0.277 137 C C 3.069 178.126 174.990 0.112 0.000 1.262 137 C CA 1.371 60.478 59.018 0.147 0.000 1.718 137 C CB -0.916 26.951 27.740 0.212 0.000 2.031 137 C HN 0.692 nan 8.230 nan 0.000 0.480 138 S N 0.032 115.823 115.700 0.151 0.000 2.399 138 S HA -0.239 4.234 4.470 0.004 0.000 0.231 138 S C 1.766 176.286 174.600 -0.133 0.000 1.022 138 S CA 1.609 59.731 58.200 -0.129 0.000 0.983 138 S CB -0.741 62.245 63.200 -0.356 0.000 0.803 138 S HN 0.835 nan 8.310 nan 0.000 0.480 139 Q N 1.073 120.848 119.800 -0.042 0.000 2.079 139 Q HA 0.024 4.367 4.340 0.004 0.000 0.200 139 Q C 2.499 178.393 176.000 -0.177 0.000 0.974 139 Q CA 1.360 57.146 55.803 -0.028 0.000 0.840 139 Q CB -0.736 28.062 28.738 0.100 0.000 0.898 139 Q HN 0.755 nan 8.270 nan 0.000 0.430 140 G N -0.139 108.550 108.800 -0.185 0.000 2.408 140 G HA2 -0.180 3.783 3.960 0.004 0.000 0.217 140 G HA3 -0.180 3.783 3.960 0.004 0.000 0.217 140 G C 1.449 176.190 174.900 -0.265 0.000 1.150 140 G CA 0.718 45.607 45.100 -0.352 0.000 0.776 140 G HN 0.205 nan 8.290 nan 0.000 0.542 141 V N 1.333 121.106 119.914 -0.235 0.000 2.548 141 V HA -0.006 4.117 4.120 0.004 0.000 0.249 141 V C 3.227 179.038 176.094 -0.472 0.000 1.055 141 V CA 1.640 63.728 62.300 -0.353 0.000 1.065 141 V CB -0.471 31.134 31.823 -0.363 0.000 0.681 141 V HN 0.442 nan 8.190 nan 0.000 0.462 142 A N -0.782 121.847 122.820 -0.318 0.000 2.015 142 A HA -0.246 4.076 4.320 0.004 0.000 0.219 142 A C 2.123 179.647 177.584 -0.099 0.000 1.163 142 A CA 1.823 53.734 52.037 -0.210 0.000 0.646 142 A CB -0.681 18.243 19.000 -0.127 0.000 0.806 142 A HN 0.680 nan 8.150 nan 0.000 0.448 143 Y N 0.312 120.465 120.300 -0.245 0.000 2.263 143 Y HA -0.068 4.485 4.550 0.004 0.000 0.292 143 Y C 1.835 177.676 175.900 -0.099 0.000 1.130 143 Y CA 1.589 59.584 58.100 -0.175 0.000 1.179 143 Y CB -0.157 38.095 38.460 -0.347 0.000 0.998 143 Y HN 0.208 nan 8.280 nan 0.000 0.532 144 L N -0.796 120.371 121.223 -0.092 0.000 2.027 144 L HA -0.227 4.116 4.340 0.004 0.000 0.206 144 L C 2.287 179.155 176.870 -0.005 0.000 1.074 144 L CA 1.286 56.072 54.840 -0.091 0.000 0.745 144 L CB -0.778 41.223 42.059 -0.096 0.000 0.898 144 L HN 0.246 nan 8.230 nan 0.000 0.433 145 H N -0.550 118.449 119.070 -0.120 0.000 2.489 145 H HA -0.081 4.478 4.556 0.004 0.000 0.293 145 H C 2.335 177.599 175.328 -0.107 0.000 1.066 145 H CA 1.140 57.133 56.048 -0.091 0.000 1.305 145 H CB -0.191 29.531 29.762 -0.067 0.000 1.386 145 H HN 0.356 nan 8.280 nan 0.000 0.551 146 S N -1.049 114.631 115.700 -0.032 0.000 2.577 146 S HA 0.139 4.612 4.470 0.004 0.000 0.219 146 S C 0.801 175.308 174.600 -0.154 0.000 0.962 146 S CA -0.461 57.690 58.200 -0.083 0.000 0.921 146 S CB -0.073 63.078 63.200 -0.081 0.000 0.789 146 S HN 0.014 nan 8.310 nan 0.000 0.497 147 M N 2.578 122.062 119.600 -0.193 0.000 2.250 147 M HA 0.246 4.728 4.480 0.004 0.000 0.325 147 M C -0.152 176.090 176.300 -0.096 0.000 1.084 147 M CA 0.931 56.116 55.300 -0.193 0.000 1.161 147 M CB 0.371 32.881 32.600 -0.150 0.000 1.481 147 M HN 0.210 nan 8.290 nan 0.000 0.449 148 Q N 2.711 122.467 119.800 -0.072 0.000 2.372 148 Q HA 0.383 4.725 4.340 0.004 0.000 0.273 148 Q C -1.775 174.214 176.000 -0.019 0.000 1.078 148 Q CA -1.447 54.334 55.803 -0.037 0.000 0.806 148 Q CB 0.883 29.604 28.738 -0.027 0.000 1.332 148 Q HN 0.520 nan 8.270 nan 0.000 0.435 149 P HA -0.156 nan 4.420 nan 0.000 0.215 149 P C -0.428 176.861 177.300 -0.018 0.000 1.157 149 P CA 1.574 64.667 63.100 -0.011 0.000 0.874 149 P CB 0.355 32.051 31.700 -0.005 0.000 0.790 150 K N -1.548 118.841 120.400 -0.019 0.000 2.435 150 K HA 0.731 5.054 4.320 0.004 0.000 0.251 150 K C -0.914 175.670 176.600 -0.027 0.000 0.954 150 K CA -1.219 55.053 56.287 -0.025 0.000 0.820 150 K CB 2.087 34.574 32.500 -0.022 0.000 1.292 150 K HN -0.104 nan 8.250 nan 0.000 0.436 151 A N 3.000 125.798 122.820 -0.036 0.000 2.498 151 A HA 0.260 4.582 4.320 0.004 0.000 0.239 151 A C -0.138 177.441 177.584 -0.008 0.000 1.068 151 A CA -0.367 51.650 52.037 -0.033 0.000 0.766 151 A CB -0.160 18.805 19.000 -0.058 0.000 1.003 151 A HN 0.633 nan 8.150 nan 0.000 0.497 152 L N 3.144 124.378 121.223 0.019 0.000 2.289 152 L HA 0.406 4.748 4.340 0.004 0.000 0.285 152 L C -0.208 176.705 176.870 0.071 0.000 1.049 152 L CA -0.195 54.670 54.840 0.042 0.000 0.804 152 L CB 1.038 43.128 42.059 0.051 0.000 1.195 152 L HN 0.581 nan 8.230 nan 0.000 0.428 153 I N 2.524 123.138 120.570 0.072 0.000 2.428 153 I HA 0.131 4.303 4.170 0.004 0.000 0.296 153 I C 1.165 177.334 176.117 0.087 0.000 0.985 153 I CA -0.517 60.860 61.300 0.129 0.000 1.260 153 I CB 1.798 39.884 38.000 0.143 0.000 1.389 153 I HN 0.673 nan 8.210 nan 0.000 0.484 154 H N 5.880 124.955 119.070 0.008 0.000 2.343 154 H HA 0.010 4.569 4.556 0.004 0.000 0.303 154 H C 1.106 176.451 175.328 0.029 0.000 1.068 154 H CA 1.771 57.762 56.048 -0.095 0.000 1.359 154 H CB 0.458 30.125 29.762 -0.158 0.000 1.402 154 H HN 0.639 nan 8.280 nan 0.000 0.515 155 R N -0.967 119.682 120.500 0.248 0.000 3.746 155 R HA -0.188 4.154 4.340 0.004 0.000 0.465 155 R C -0.215 176.201 176.300 0.194 0.000 0.725 155 R CA 1.479 57.671 56.100 0.152 0.000 1.545 155 R CB -1.423 28.944 30.300 0.111 0.000 2.197 155 R HN 0.322 nan 8.270 nan 0.000 0.438 156 D N 0.315 120.957 120.400 0.402 0.000 2.952 156 D HA 0.249 4.892 4.640 0.004 0.000 0.373 156 D C -0.780 175.574 176.300 0.090 0.000 1.360 156 D CA -0.219 53.934 54.000 0.255 0.000 0.788 156 D CB 0.353 41.276 40.800 0.204 0.000 1.192 156 D HN 0.122 nan 8.370 nan 0.000 0.462 157 L N 2.145 123.324 121.223 -0.074 0.000 2.418 157 L HA 0.259 4.602 4.340 0.004 0.000 0.274 157 L C 0.311 177.010 176.870 -0.285 0.000 1.135 157 L CA 0.464 55.124 54.840 -0.300 0.000 0.870 157 L CB 0.184 42.123 42.059 -0.199 0.000 1.154 157 L HN 0.163 nan 8.230 nan 0.000 0.462 158 K N 2.338 122.467 120.400 -0.451 0.000 2.625 158 K HA 0.378 4.701 4.320 0.004 0.000 0.284 158 K C -2.806 173.461 176.600 -0.555 0.000 0.984 158 K CA -1.487 54.288 56.287 -0.852 0.000 0.865 158 K CB 1.132 32.817 32.500 -1.358 0.000 1.468 158 K HN -0.115 nan 8.250 nan 0.000 0.407 159 P HA -0.132 nan 4.420 nan 0.000 0.216 159 P C -1.760 175.440 177.300 -0.166 0.000 1.154 159 P CA 1.473 64.444 63.100 -0.216 0.000 0.865 159 P CB -0.802 30.892 31.700 -0.010 0.000 0.789 160 P HA -0.089 nan 4.420 nan 0.000 0.225 160 P C 0.694 177.896 177.300 -0.164 0.000 1.148 160 P CA 1.329 64.322 63.100 -0.178 0.000 0.779 160 P CB -0.377 31.152 31.700 -0.285 0.000 0.780 161 N N -1.108 117.481 118.700 -0.185 0.000 2.235 161 N HA 0.140 4.882 4.740 0.004 0.000 0.209 161 N C -0.153 175.288 175.510 -0.115 0.000 1.122 161 N CA 0.224 53.203 53.050 -0.119 0.000 0.845 161 N CB 0.238 38.685 38.487 -0.067 0.000 1.004 161 N HN 0.215 nan 8.380 nan 0.000 0.499 162 L N 1.237 122.365 121.223 -0.159 0.000 2.325 162 L HA 0.511 4.853 4.340 0.004 0.000 0.281 162 L C -0.445 176.309 176.870 -0.192 0.000 1.004 162 L CA -0.560 54.178 54.840 -0.171 0.000 0.823 162 L CB 1.786 43.714 42.059 -0.218 0.000 1.236 162 L HN -0.239 nan 8.230 nan 0.000 0.415 163 L N 4.127 125.249 121.223 -0.167 0.000 2.334 163 L HA 0.637 4.980 4.340 0.004 0.000 0.272 163 L C -0.541 176.206 176.870 -0.206 0.000 1.020 163 L CA -0.691 54.038 54.840 -0.185 0.000 0.812 163 L CB 2.067 44.034 42.059 -0.153 0.000 1.264 163 L HN 0.433 nan 8.230 nan 0.000 0.439 164 L N 2.730 123.818 121.223 -0.225 0.000 2.346 164 L HA 0.802 5.145 4.340 0.004 0.000 0.274 164 L C -0.300 176.487 176.870 -0.139 0.000 1.007 164 L CA -0.822 53.900 54.840 -0.197 0.000 0.818 164 L CB 2.026 43.928 42.059 -0.261 0.000 1.284 164 L HN 0.462 nan 8.230 nan 0.000 0.424 165 V N -0.410 119.458 119.914 -0.076 0.000 3.165 165 V HA 0.878 5.000 4.120 0.004 0.000 0.309 165 V C 0.305 176.397 176.094 -0.002 0.000 1.267 165 V CA -0.458 61.810 62.300 -0.054 0.000 1.067 165 V CB 1.479 33.272 31.823 -0.049 0.000 1.082 165 V HN 1.062 nan 8.190 nan 0.000 0.451 166 A N -0.046 122.779 122.820 0.007 0.000 2.791 166 A HA 0.271 4.593 4.320 0.004 0.000 0.292 166 A C 1.968 179.576 177.584 0.040 0.000 1.487 166 A CA 1.545 53.599 52.037 0.028 0.000 0.760 166 A CB -1.860 17.163 19.000 0.039 0.000 1.031 166 A HN 3.274 nan 8.150 nan 0.000 0.503 167 G N -2.157 106.658 108.800 0.026 0.000 2.147 167 G HA2 0.310 4.272 3.960 0.004 0.000 0.244 167 G HA3 0.310 4.272 3.960 0.004 0.000 0.244 167 G C 1.128 176.055 174.900 0.045 0.000 1.005 167 G CA 0.840 45.958 45.100 0.030 0.000 0.713 167 G HN 2.947 nan 8.290 nan 0.000 0.515 168 G N -2.265 106.560 108.800 0.042 0.000 2.148 168 G HA2 -0.179 3.783 3.960 0.004 0.000 0.254 168 G HA3 -0.179 3.783 3.960 0.004 0.000 0.254 168 G C 1.055 176.114 174.900 0.265 0.000 0.981 168 G CA 1.638 46.787 45.100 0.082 0.000 0.670 168 G HN 1.420 nan 8.290 nan 0.000 0.528 169 T N -0.766 113.905 114.554 0.195 0.000 2.976 169 T HA 0.313 4.666 4.350 0.004 0.000 0.257 169 T C 1.082 175.917 174.700 0.224 0.000 1.051 169 T CA 1.237 63.473 62.100 0.226 0.000 1.141 169 T CB 0.256 69.208 68.868 0.140 0.000 0.881 169 T HN 0.256 nan 8.240 nan 0.000 0.461 170 V N 2.276 122.280 119.914 0.149 0.000 2.435 170 V HA 0.538 4.661 4.120 0.004 0.000 0.290 170 V C -0.446 175.694 176.094 0.076 0.000 1.030 170 V CA -0.923 61.444 62.300 0.112 0.000 0.881 170 V CB 1.796 33.654 31.823 0.058 0.000 0.983 170 V HN 0.284 nan 8.190 nan 0.000 0.445 171 L N 5.370 126.646 121.223 0.088 0.000 2.325 171 L HA 0.686 5.029 4.340 0.004 0.000 0.278 171 L C -0.446 176.428 176.870 0.007 0.000 1.023 171 L CA -0.308 54.536 54.840 0.006 0.000 0.811 171 L CB 1.470 43.540 42.059 0.018 0.000 1.249 171 L HN 0.606 nan 8.230 nan 0.000 0.431 172 K N 4.985 125.366 120.400 -0.032 0.000 2.464 172 K HA 0.549 4.871 4.320 0.004 0.000 0.253 172 K C -1.387 175.207 176.600 -0.009 0.000 0.933 172 K CA -0.615 55.670 56.287 -0.003 0.000 0.801 172 K CB 2.543 35.036 32.500 -0.012 0.000 1.271 172 K HN 0.478 nan 8.250 nan 0.000 0.430 173 I N 2.061 122.657 120.570 0.044 0.000 2.488 173 I HA 0.403 4.575 4.170 0.004 0.000 0.299 173 I C 0.306 176.542 176.117 0.198 0.000 0.984 173 I CA -0.615 60.738 61.300 0.088 0.000 1.250 173 I CB 0.993 39.050 38.000 0.095 0.000 1.389 173 I HN 0.765 nan 8.210 nan 0.000 0.488 174 C N 1.372 120.810 119.300 0.230 0.000 3.335 174 C HA 0.497 4.960 4.460 0.004 0.000 0.356 174 C C -1.105 174.044 174.990 0.266 0.000 1.570 174 C CA -0.876 58.256 59.018 0.190 0.000 1.271 174 C CB 1.608 29.350 27.740 0.003 0.000 1.873 174 C HN 0.880 nan 8.230 nan 0.000 0.439 175 D N 1.419 121.824 120.400 0.009 0.000 3.003 175 D HA -0.106 4.537 4.640 0.004 0.000 0.223 175 D C -0.496 175.835 176.300 0.051 0.000 1.204 175 D CA 1.212 55.166 54.000 -0.076 0.000 0.828 175 D CB -0.676 40.048 40.800 -0.128 0.000 0.918 175 D HN 0.480 nan 8.370 nan 0.000 0.401 176 F N 0.271 120.007 119.950 -0.356 0.000 2.518 176 F HA 0.271 4.801 4.527 0.005 0.000 0.359 176 F C 2.154 177.754 175.800 -0.334 0.000 1.118 176 F CA -0.418 57.170 58.000 -0.687 0.000 1.287 176 F CB 0.105 38.860 39.000 -0.408 0.000 1.132 176 F HN 0.164 nan 8.300 nan 0.000 0.587 177 G N 1.189 109.937 108.800 -0.086 0.000 2.448 177 G HA2 0.089 4.051 3.960 0.004 0.000 0.219 177 G HA3 0.089 4.051 3.960 0.004 0.000 0.219 177 G C 0.211 175.175 174.900 0.106 0.000 1.127 177 G CA 1.165 46.300 45.100 0.058 0.000 0.766 177 G HN 0.650 nan 8.290 nan 0.000 0.552 192 S N -0.059 115.813 115.700 0.286 0.000 2.618 192 S HA 0.057 4.530 4.470 0.004 0.000 0.313 192 S C 1.938 176.735 174.600 0.329 0.000 1.252 192 S CA 0.557 58.954 58.200 0.328 0.000 1.022 192 S CB 0.672 64.148 63.200 0.461 0.000 0.706 192 S HN 1.417 nan 8.310 nan 0.000 0.466 193 A N 1.602 124.502 122.820 0.133 0.000 2.178 193 A HA 0.161 4.484 4.320 0.004 0.000 0.218 193 A C 2.178 179.790 177.584 0.047 0.000 1.157 193 A CA 1.313 53.383 52.037 0.056 0.000 0.689 193 A CB -0.831 18.046 19.000 -0.206 0.000 0.787 193 A HN 1.026 nan 8.150 nan 0.000 0.465 194 A N -1.591 121.206 122.820 -0.038 0.000 2.119 194 A HA -0.034 4.289 4.320 0.004 0.000 0.217 194 A C 1.662 179.108 177.584 -0.231 0.000 1.153 194 A CA 0.827 52.708 52.037 -0.260 0.000 0.692 194 A CB -0.440 18.101 19.000 -0.766 0.000 0.799 194 A HN 0.808 nan 8.150 nan 0.000 0.458 195 W N -1.591 119.872 121.300 0.272 0.000 2.870 195 W HA 0.384 5.047 4.660 0.006 0.000 0.358 195 W C 0.143 176.871 176.519 0.348 0.000 1.043 195 W CA -0.520 57.013 57.345 0.313 0.000 1.692 195 W CB -0.154 29.434 29.460 0.213 0.000 1.100 195 W HN 0.132 nan 8.180 nan 0.000 0.557 196 M N 0.867 120.733 119.600 0.442 0.000 2.235 196 M HA 0.379 4.861 4.480 0.004 0.000 0.351 196 M C 0.616 176.758 176.300 -0.263 0.000 1.178 196 M CA -0.078 55.343 55.300 0.202 0.000 1.143 196 M CB 1.255 34.034 32.600 0.297 0.000 1.530 196 M HN -0.247 nan 8.290 nan 0.000 0.461 197 A N 5.180 127.636 122.820 -0.606 0.000 2.440 197 A HA 0.326 4.649 4.320 0.004 0.000 0.251 197 A C -1.463 175.395 177.584 -1.211 0.000 1.089 197 A CA -1.326 49.951 52.037 -1.266 0.000 0.779 197 A CB -0.318 18.280 19.000 -0.668 0.000 1.022 197 A HN 0.642 nan 8.150 nan 0.000 0.492 198 P HA -0.259 nan 4.420 nan 0.000 0.216 198 P C 1.001 177.770 177.300 -0.885 0.000 1.150 198 P CA 1.716 64.036 63.100 -1.299 0.000 0.843 198 P CB 0.068 31.461 31.700 -0.510 0.000 0.787 199 E N 0.290 120.184 120.200 -0.509 0.000 2.409 199 E HA -0.069 4.284 4.350 0.004 0.000 0.198 199 E C 1.776 178.248 176.600 -0.212 0.000 1.024 199 E CA 0.823 57.077 56.400 -0.243 0.000 0.861 199 E CB -1.172 28.463 29.700 -0.108 0.000 0.788 199 E HN 0.147 nan 8.360 nan 0.000 0.521 200 V N 0.727 120.389 119.914 -0.420 0.000 2.446 200 V HA -0.174 3.949 4.120 0.004 0.000 0.244 200 V C 2.110 178.146 176.094 -0.096 0.000 1.039 200 V CA 1.617 63.745 62.300 -0.287 0.000 1.045 200 V CB -0.763 30.798 31.823 -0.436 0.000 0.681 200 V HN 0.155 nan 8.190 nan 0.000 0.459 201 F N 2.091 122.002 119.950 -0.065 0.000 2.113 201 F HA -0.116 4.414 4.527 0.004 0.000 0.297 201 F C 2.192 177.974 175.800 -0.030 0.000 1.103 201 F CA 1.028 59.003 58.000 -0.042 0.000 1.248 201 F CB -1.451 37.515 39.000 -0.057 0.000 0.999 201 F HN 0.329 nan 8.300 nan 0.000 0.475 202 E N 1.192 121.466 120.200 0.124 0.000 2.445 202 E HA 0.093 4.445 4.350 0.004 0.000 0.204 202 E C 1.839 178.475 176.600 0.059 0.000 1.194 202 E CA 0.519 56.958 56.400 0.065 0.000 0.950 202 E CB -1.102 28.625 29.700 0.045 0.000 0.976 202 E HN 0.547 nan 8.360 nan 0.000 0.519 203 G N 1.434 110.284 108.800 0.083 0.000 2.826 203 G HA2 -0.527 3.436 3.960 0.004 0.000 0.235 203 G HA3 -0.527 3.436 3.960 0.004 0.000 0.235 203 G C 0.681 175.637 174.900 0.093 0.000 1.159 203 G CA 1.181 46.334 45.100 0.089 0.000 0.756 203 G HN 0.934 nan 8.290 nan 0.000 0.525 204 S N 1.575 117.314 115.700 0.065 0.000 2.525 204 S HA 0.105 4.577 4.470 0.004 0.000 0.282 204 S C 0.676 175.321 174.600 0.075 0.000 1.324 204 S CA 0.500 58.731 58.200 0.051 0.000 1.025 204 S CB 0.281 63.502 63.200 0.035 0.000 0.820 204 S HN 0.746 nan 8.310 nan 0.000 0.514 205 N N 1.543 120.245 118.700 0.005 0.000 2.307 205 N HA 0.288 5.030 4.740 0.004 0.000 0.230 205 N C -0.285 175.232 175.510 0.012 0.000 1.297 205 N CA 0.614 53.615 53.050 -0.083 0.000 0.884 205 N CB -0.202 38.229 38.487 -0.094 0.000 1.115 205 N HN 0.875 nan 8.380 nan 0.000 0.436 206 Y N -3.490 116.789 120.300 -0.035 0.000 2.677 206 Y HA 0.535 5.088 4.550 0.004 0.000 0.334 206 Y C -0.655 175.221 175.900 -0.041 0.000 1.196 206 Y CA -1.250 56.824 58.100 -0.043 0.000 1.059 206 Y CB 0.349 38.778 38.460 -0.052 0.000 1.315 206 Y HN 0.560 nan 8.280 nan 0.000 0.455 207 S N -0.362 115.471 115.700 0.221 0.000 2.855 207 S HA 0.444 4.917 4.470 0.004 0.000 0.308 207 S C 0.064 174.724 174.600 0.099 0.000 1.077 207 S CA -0.375 57.879 58.200 0.089 0.000 0.896 207 S CB 1.146 64.347 63.200 0.001 0.000 1.339 207 S HN 0.652 nan 8.310 nan 0.000 0.602 208 E N 0.735 120.878 120.200 -0.095 0.000 2.409 208 E HA 0.060 4.413 4.350 0.004 0.000 0.198 208 E C 1.157 177.743 176.600 -0.024 0.000 1.024 208 E CA 0.515 56.740 56.400 -0.292 0.000 0.861 208 E CB -0.241 28.840 29.700 -1.031 0.000 0.788 208 E HN 0.317 nan 8.360 nan 0.000 0.521 209 K N 0.318 120.738 120.400 0.033 0.000 2.442 209 K HA -0.038 4.285 4.320 0.004 0.000 0.198 209 K C 1.933 178.623 176.600 0.151 0.000 1.042 209 K CA 0.934 57.281 56.287 0.101 0.000 0.958 209 K CB -0.689 31.858 32.500 0.079 0.000 0.766 209 K HN 0.488 nan 8.250 nan 0.000 0.474 210 C N -0.153 119.217 119.300 0.117 0.000 2.450 210 C HA 0.068 4.531 4.460 0.004 0.000 0.279 210 C C 1.826 176.925 174.990 0.181 0.000 1.335 210 C CA 0.092 59.153 59.018 0.071 0.000 1.749 210 C CB -0.358 27.306 27.740 -0.126 0.000 1.963 210 C HN 0.247 nan 8.230 nan 0.000 0.501 211 D N 1.278 121.808 120.400 0.215 0.000 2.224 211 D HA -0.027 4.616 4.640 0.004 0.000 0.205 211 D C 2.373 178.848 176.300 0.291 0.000 0.965 211 D CA 0.992 55.145 54.000 0.254 0.000 0.852 211 D CB -0.110 40.872 40.800 0.304 0.000 0.947 211 D HN 0.445 nan 8.370 nan 0.000 0.494 212 V N 0.744 120.828 119.914 0.283 0.000 2.548 212 V HA -0.180 3.942 4.120 0.004 0.000 0.249 212 V C 2.032 178.345 176.094 0.366 0.000 1.055 212 V CA 0.900 63.355 62.300 0.260 0.000 1.065 212 V CB -0.450 31.472 31.823 0.165 0.000 0.681 212 V HN 0.093 nan 8.190 nan 0.000 0.462 213 F N 1.312 121.406 119.950 0.240 0.000 2.146 213 F HA -0.147 4.382 4.527 0.004 0.000 0.298 213 F C 2.548 178.567 175.800 0.366 0.000 1.096 213 F CA 1.833 60.010 58.000 0.296 0.000 1.275 213 F CB -0.280 38.838 39.000 0.197 0.000 1.008 213 F HN 0.086 nan 8.300 nan 0.000 0.480 214 S N -0.363 115.692 115.700 0.592 0.000 2.382 214 S HA -0.257 4.215 4.470 0.004 0.000 0.228 214 S C 1.598 176.434 174.600 0.394 0.000 1.027 214 S CA 1.331 59.838 58.200 0.511 0.000 0.991 214 S CB -0.990 62.440 63.200 0.384 0.000 0.823 214 S HN 0.712 nan 8.310 nan 0.000 0.469 215 W N 2.484 123.888 121.300 0.172 0.000 2.338 215 W HA -0.089 4.574 4.660 0.004 0.000 0.304 215 W C 2.331 178.914 176.519 0.106 0.000 1.212 215 W CA 1.394 58.799 57.345 0.100 0.000 1.264 215 W CB -0.959 28.526 29.460 0.042 0.000 1.142 215 W HN 0.283 nan 8.180 nan 0.000 0.512 216 G N 0.671 109.651 108.800 0.300 0.000 2.440 216 G HA2 -0.275 3.687 3.960 0.004 0.000 0.218 216 G HA3 -0.275 3.687 3.960 0.004 0.000 0.218 216 G C 1.349 176.374 174.900 0.210 0.000 1.154 216 G CA 1.423 46.554 45.100 0.052 0.000 0.767 216 G HN 0.214 nan 8.290 nan 0.000 0.552 217 I N 0.933 121.740 120.570 0.396 0.000 2.315 217 I HA -0.049 4.124 4.170 0.004 0.000 0.248 217 I C 2.763 179.110 176.117 0.384 0.000 1.117 217 I CA 0.800 62.345 61.300 0.408 0.000 1.404 217 I CB -0.893 37.262 38.000 0.258 0.000 1.071 217 I HN 0.188 nan 8.210 nan 0.000 0.419 218 I N 0.326 121.056 120.570 0.267 0.000 2.394 218 I HA -0.283 3.889 4.170 0.004 0.000 0.251 218 I C 2.523 178.622 176.117 -0.031 0.000 1.136 218 I CA 0.851 62.241 61.300 0.150 0.000 1.425 218 I CB -0.229 37.753 38.000 -0.029 0.000 1.079 218 I HN 0.189 nan 8.210 nan 0.000 0.425 219 L N 0.251 121.325 121.223 -0.249 0.000 2.056 219 L HA -0.200 4.142 4.340 0.004 0.000 0.207 219 L C 2.241 179.090 176.870 -0.034 0.000 1.078 219 L CA 1.791 56.434 54.840 -0.329 0.000 0.749 219 L CB -0.804 40.876 42.059 -0.633 0.000 0.901 219 L HN 0.368 nan 8.230 nan 0.000 0.433 220 W N 0.811 122.086 121.300 -0.042 0.000 2.355 220 W HA -0.240 4.423 4.660 0.004 0.000 0.309 220 W C 2.542 179.107 176.519 0.078 0.000 1.206 220 W CA 2.104 59.492 57.345 0.072 0.000 1.284 220 W CB -0.158 29.448 29.460 0.243 0.000 1.145 220 W HN 0.393 nan 8.180 nan 0.000 0.502 221 E N 0.083 120.495 120.200 0.353 0.000 2.110 221 E HA -0.248 4.105 4.350 0.004 0.000 0.193 221 E C 2.053 178.675 176.600 0.036 0.000 0.988 221 E CA 2.397 58.925 56.400 0.213 0.000 0.804 221 E CB -0.291 29.684 29.700 0.458 0.000 0.745 221 E HN 0.272 nan 8.360 nan 0.000 0.458 222 V N -1.292 118.642 119.914 0.032 0.000 2.871 222 V HA -0.067 4.056 4.120 0.004 0.000 0.256 222 V C 2.096 178.266 176.094 0.126 0.000 1.082 222 V CA 1.005 63.338 62.300 0.054 0.000 1.105 222 V CB -0.404 31.446 31.823 0.045 0.000 0.713 222 V HN 0.221 nan 8.190 nan 0.000 0.473 223 I N 2.156 122.726 120.570 0.001 0.000 2.406 223 I HA -0.119 4.054 4.170 0.004 0.000 0.249 223 I C 2.681 178.769 176.117 -0.048 0.000 1.122 223 I CA 1.894 63.196 61.300 0.003 0.000 1.431 223 I CB -0.331 37.669 38.000 0.001 0.000 1.087 223 I HN 0.542 nan 8.210 nan 0.000 0.424 224 T N -2.528 111.871 114.554 -0.257 0.000 3.037 224 T HA 0.074 4.426 4.350 0.004 0.000 0.252 224 T C 1.246 175.860 174.700 -0.143 0.000 1.073 224 T CA -0.259 61.656 62.100 -0.308 0.000 1.091 224 T CB -0.018 68.354 68.868 -0.826 0.000 0.935 224 T HN 0.241 nan 8.240 nan 0.000 0.488 225 R N 0.924 121.364 120.500 -0.101 0.000 3.422 225 R HA -0.145 4.197 4.340 0.004 0.000 0.267 225 R C -0.940 175.438 176.300 0.130 0.000 1.074 225 R CA 0.351 56.429 56.100 -0.037 0.000 0.718 225 R CB -1.368 28.714 30.300 -0.364 0.000 1.157 225 R HN 0.562 nan 8.270 nan 0.000 0.440 226 R N 0.283 120.828 120.500 0.076 0.000 2.807 226 R HA 0.378 4.720 4.340 0.004 0.000 0.276 226 R C -0.625 175.828 176.300 0.254 0.000 0.979 226 R CA -1.027 55.150 56.100 0.129 0.000 0.928 226 R CB 1.490 31.797 30.300 0.012 0.000 1.191 226 R HN 0.031 nan 8.270 nan 0.000 0.471 227 K N 3.266 123.720 120.400 0.091 0.000 2.297 227 K HA 0.213 4.536 4.320 0.004 0.000 0.286 227 K C -2.160 174.512 176.600 0.119 0.000 1.053 227 K CA -1.605 54.700 56.287 0.030 0.000 0.940 227 K CB 0.807 33.212 32.500 -0.158 0.000 1.019 227 K HN 0.301 nan 8.250 nan 0.000 0.475 228 P HA -0.054 nan 4.420 nan 0.000 0.268 228 P C -0.464 176.585 177.300 -0.419 0.000 1.204 228 P CA 0.101 62.925 63.100 -0.461 0.000 0.768 228 P CB 0.111 31.421 31.700 -0.651 0.000 0.842 229 F N -0.052 119.716 119.950 -0.303 0.000 3.090 229 F HA -0.237 4.292 4.527 0.004 0.000 0.282 229 F C 1.273 176.979 175.800 -0.156 0.000 0.923 229 F CA 0.843 58.702 58.000 -0.235 0.000 0.977 229 F CB -2.316 36.519 39.000 -0.276 0.000 0.954 229 F HN 0.307 nan 8.300 nan 0.000 0.695 230 D N 0.856 121.252 120.400 -0.007 0.000 2.269 230 D HA -0.127 4.516 4.640 0.004 0.000 0.208 230 D C 1.790 178.095 176.300 0.008 0.000 0.963 230 D CA 1.442 55.441 54.000 -0.001 0.000 0.864 230 D CB 0.054 40.852 40.800 -0.004 0.000 0.936 230 D HN 0.639 nan 8.370 nan 0.000 0.505 231 E N -0.720 119.491 120.200 0.018 0.000 2.445 231 E HA 0.079 4.432 4.350 0.004 0.000 0.189 231 E C 1.229 177.840 176.600 0.018 0.000 1.069 231 E CA 0.010 56.420 56.400 0.018 0.000 0.871 231 E CB 0.152 29.866 29.700 0.022 0.000 0.991 231 E HN 0.401 nan 8.360 nan 0.000 0.481 232 I N -1.050 119.529 120.570 0.015 0.000 3.345 232 I HA 0.218 4.391 4.170 0.004 0.000 0.258 232 I C 1.395 177.478 176.117 -0.056 0.000 1.134 232 I CA 0.368 61.658 61.300 -0.015 0.000 1.457 232 I CB -0.166 37.820 38.000 -0.023 0.000 1.425 232 I HN 0.248 nan 8.210 nan 0.000 0.461 233 G N 0.934 109.697 108.800 -0.062 0.000 2.606 233 G HA2 0.010 3.973 3.960 0.004 0.000 0.285 233 G HA3 0.010 3.973 3.960 0.004 0.000 0.285 233 G C 0.527 175.341 174.900 -0.143 0.000 1.311 233 G CA -0.017 45.032 45.100 -0.084 0.000 0.922 233 G HN 1.193 nan 8.290 nan 0.000 0.559 234 G N -1.550 107.167 108.800 -0.137 0.000 2.584 234 G HA2 0.205 4.168 3.960 0.004 0.000 0.229 234 G HA3 0.205 4.168 3.960 0.004 0.000 0.229 234 G C -1.797 172.943 174.900 -0.266 0.000 1.320 234 G CA 0.524 45.509 45.100 -0.191 0.000 0.891 234 G HN 1.454 nan 8.290 nan 0.000 0.573 235 P HA 0.519 nan 4.420 nan 0.000 0.272 235 P C 1.089 178.068 177.300 -0.535 0.000 1.230 235 P CA 0.571 63.397 63.100 -0.456 0.000 0.788 235 P CB 0.716 32.075 31.700 -0.568 0.000 0.949 236 A N 2.227 124.876 122.820 -0.286 0.000 1.986 236 A HA -0.229 4.094 4.320 0.004 0.000 0.220 236 A C 1.758 179.184 177.584 -0.264 0.000 1.171 236 A CA 1.965 53.867 52.037 -0.224 0.000 0.640 236 A CB -1.683 17.255 19.000 -0.104 0.000 0.811 236 A HN 0.723 nan 8.150 nan 0.000 0.451 237 F N 0.066 119.933 119.950 -0.138 0.000 2.373 237 F HA -0.077 4.452 4.527 0.004 0.000 0.300 237 F C 1.848 177.578 175.800 -0.116 0.000 1.080 237 F CA 1.132 59.043 58.000 -0.148 0.000 1.417 237 F CB -0.551 38.384 39.000 -0.108 0.000 1.070 237 F HN 0.098 nan 8.300 nan 0.000 0.546 238 R N 0.722 120.934 120.500 -0.481 0.000 2.153 238 R HA 0.109 4.451 4.340 0.004 0.000 0.218 238 R C 2.198 178.416 176.300 -0.137 0.000 1.072 238 R CA 1.359 57.320 56.100 -0.233 0.000 0.990 238 R CB -0.336 29.734 30.300 -0.383 0.000 0.889 238 R HN 0.409 nan 8.270 nan 0.000 0.452 239 I N 0.554 120.966 120.570 -0.264 0.000 2.277 239 I HA -0.201 3.971 4.170 0.004 0.000 0.243 239 I C 2.327 178.194 176.117 -0.416 0.000 1.094 239 I CA 1.147 62.223 61.300 -0.373 0.000 1.393 239 I CB -0.135 37.627 38.000 -0.397 0.000 1.078 239 I HN 0.121 nan 8.210 nan 0.000 0.417 240 M N -0.245 119.070 119.600 -0.475 0.000 2.149 240 M HA -0.273 4.210 4.480 0.004 0.000 0.261 240 M C 2.324 178.472 176.300 -0.253 0.000 1.064 240 M CA 1.997 56.815 55.300 -0.803 0.000 1.102 240 M CB -0.539 31.506 32.600 -0.924 0.000 1.369 240 M HN 0.533 nan 8.290 nan 0.000 0.408 241 W N 1.319 122.498 121.300 -0.203 0.000 2.379 241 W HA -0.158 4.503 4.660 0.002 0.000 0.307 241 W C 2.244 178.749 176.519 -0.023 0.000 1.200 241 W CA 1.845 59.164 57.345 -0.043 0.000 1.297 241 W CB -0.378 29.080 29.460 -0.004 0.000 1.140 241 W HN 0.217 nan 8.180 nan 0.000 0.507 242 A N 0.873 123.676 122.820 -0.028 0.000 1.865 242 A HA -0.201 4.121 4.320 0.004 0.000 0.217 242 A C 2.141 179.581 177.584 -0.240 0.000 1.191 242 A CA 2.681 54.625 52.037 -0.154 0.000 0.623 242 A CB -1.247 17.657 19.000 -0.159 0.000 0.826 242 A HN 0.134 nan 8.150 nan 0.000 0.444 243 V N -0.006 119.751 119.914 -0.262 0.000 2.407 243 V HA -0.279 3.843 4.120 0.004 0.000 0.248 243 V C 2.499 178.589 176.094 -0.007 0.000 1.055 243 V CA 2.137 64.354 62.300 -0.139 0.000 1.049 243 V CB -1.085 30.716 31.823 -0.036 0.000 0.662 243 V HN 0.798 nan 8.190 nan 0.000 0.455 244 H N 0.532 119.575 119.070 -0.044 0.000 2.457 244 H HA -0.078 4.480 4.556 0.004 0.000 0.294 244 H C 1.461 176.648 175.328 -0.235 0.000 1.064 244 H CA 1.316 57.322 56.048 -0.071 0.000 1.330 244 H CB 0.232 29.977 29.762 -0.028 0.000 1.395 244 H HN 0.402 nan 8.280 nan 0.000 0.541 245 N N -0.216 118.250 118.700 -0.389 0.000 2.314 245 N HA 0.048 4.791 4.740 0.004 0.000 0.200 245 N C 0.935 176.294 175.510 -0.252 0.000 1.135 245 N CA 0.829 53.626 53.050 -0.421 0.000 0.835 245 N CB 0.895 39.069 38.487 -0.521 0.000 0.989 245 N HN 0.574 nan 8.380 nan 0.000 0.478 246 G N 0.074 108.759 108.800 -0.191 0.000 2.159 246 G HA2 -0.241 3.722 3.960 0.004 0.000 0.227 246 G HA3 -0.241 3.722 3.960 0.004 0.000 0.227 246 G C 0.106 174.960 174.900 -0.077 0.000 0.986 246 G CA -0.046 44.990 45.100 -0.107 0.000 0.651 246 G HN 0.287 nan 8.290 nan 0.000 0.523 247 T N 1.031 115.527 114.554 -0.097 0.000 2.851 247 T HA 0.655 5.007 4.350 0.004 0.000 0.298 247 T C 0.460 175.135 174.700 -0.041 0.000 0.977 247 T CA 0.273 62.337 62.100 -0.061 0.000 1.126 247 T CB 1.518 70.350 68.868 -0.060 0.000 0.916 247 T HN 0.397 nan 8.240 nan 0.000 0.529 248 R N 2.440 122.877 120.500 -0.105 0.000 2.888 248 R HA 0.577 4.920 4.340 0.004 0.000 0.264 248 R C -2.730 173.213 176.300 -0.595 0.000 1.045 248 R CA -2.318 53.535 56.100 -0.411 0.000 0.962 248 R CB 0.397 30.281 30.300 -0.693 0.000 1.210 248 R HN 0.326 nan 8.270 nan 0.000 0.479 249 P HA 0.094 nan 4.420 nan 0.000 0.267 249 P C -2.338 174.573 177.300 -0.647 0.000 1.200 249 P CA -0.689 61.566 63.100 -1.407 0.000 0.772 249 P CB 0.021 30.204 31.700 -2.530 0.000 0.855 250 P HA -0.018 nan 4.420 nan 0.000 0.267 250 P C -0.183 177.289 177.300 0.286 0.000 1.200 250 P CA 0.275 63.414 63.100 0.065 0.000 0.772 250 P CB 0.580 32.356 31.700 0.126 0.000 0.855 251 L N 2.076 123.430 121.223 0.218 0.000 2.483 251 L HA 0.127 4.470 4.340 0.004 0.000 0.275 251 L C 1.044 178.058 176.870 0.240 0.000 1.220 251 L CA -0.021 54.963 54.840 0.240 0.000 0.833 251 L CB -0.293 41.853 42.059 0.144 0.000 1.102 251 L HN 0.278 nan 8.230 nan 0.000 0.490 252 I N 2.050 122.739 120.570 0.197 0.000 2.359 252 I HA 0.192 4.365 4.170 0.004 0.000 0.294 252 I C 0.296 176.459 176.117 0.076 0.000 0.987 252 I CA -0.537 60.838 61.300 0.125 0.000 1.225 252 I CB 1.363 39.410 38.000 0.078 0.000 1.366 252 I HN 0.516 nan 8.210 nan 0.000 0.466 253 K N 6.704 127.149 120.400 0.075 0.000 2.383 253 K HA 0.065 4.387 4.320 0.004 0.000 0.286 253 K C 0.174 176.813 176.600 0.064 0.000 1.051 253 K CA 0.137 56.460 56.287 0.061 0.000 0.974 253 K CB 0.227 32.762 32.500 0.060 0.000 0.968 253 K HN 0.698 nan 8.250 nan 0.000 0.475 254 N N 1.389 120.114 118.700 0.041 0.000 2.782 254 N HA -0.229 4.514 4.740 0.004 0.000 0.251 254 N C -0.513 175.009 175.510 0.020 0.000 1.101 254 N CA 0.673 53.757 53.050 0.056 0.000 0.764 254 N CB -1.273 37.279 38.487 0.108 0.000 1.122 254 N HN 0.466 nan 8.380 nan 0.000 0.561 255 L N 1.826 122.984 121.223 -0.108 0.000 2.426 255 L HA 0.337 4.679 4.340 0.004 0.000 0.271 255 L C -1.756 174.874 176.870 -0.401 0.000 1.169 255 L CA -0.783 53.811 54.840 -0.409 0.000 0.836 255 L CB 0.156 42.043 42.059 -0.286 0.000 1.112 255 L HN -0.133 nan 8.230 nan 0.000 0.465 256 P HA 0.064 nan 4.420 nan 0.000 0.267 256 P C -0.009 177.067 177.300 -0.372 0.000 1.205 256 P CA -0.165 62.607 63.100 -0.547 0.000 0.765 256 P CB 0.494 31.524 31.700 -1.118 0.000 0.828 257 K N 5.499 125.763 120.400 -0.225 0.000 2.059 257 K HA -0.160 4.163 4.320 0.004 0.000 0.212 257 K C -0.651 175.838 176.600 -0.184 0.000 1.050 257 K CA 2.219 58.403 56.287 -0.171 0.000 0.927 257 K CB -1.942 30.485 32.500 -0.121 0.000 0.714 257 K HN 0.513 nan 8.250 nan 0.000 0.447 258 P HA -0.107 nan 4.420 nan 0.000 0.220 258 P C 1.579 178.795 177.300 -0.141 0.000 1.148 258 P CA 1.275 64.284 63.100 -0.153 0.000 0.803 258 P CB -0.039 31.564 31.700 -0.163 0.000 0.782 259 I N -0.271 120.156 120.570 -0.238 0.000 2.585 259 I HA -0.082 4.090 4.170 0.004 0.000 0.254 259 I C 2.766 178.763 176.117 -0.200 0.000 1.129 259 I CA 0.821 61.992 61.300 -0.215 0.000 1.455 259 I CB -0.469 37.327 38.000 -0.340 0.000 1.111 259 I HN -0.047 nan 8.210 nan 0.000 0.433 260 E N 1.249 121.318 120.200 -0.217 0.000 2.051 260 E HA -0.235 4.117 4.350 0.004 0.000 0.192 260 E C 2.287 178.788 176.600 -0.165 0.000 0.991 260 E CA 1.879 58.170 56.400 -0.182 0.000 0.799 260 E CB 0.085 29.701 29.700 -0.140 0.000 0.748 260 E HN 0.486 nan 8.360 nan 0.000 0.449 261 S N 0.572 116.198 115.700 -0.123 0.000 2.382 261 S HA -0.186 4.286 4.470 0.004 0.000 0.228 261 S C 2.040 176.583 174.600 -0.097 0.000 1.027 261 S CA 1.049 59.195 58.200 -0.090 0.000 0.991 261 S CB -0.387 62.779 63.200 -0.056 0.000 0.823 261 S HN 0.315 nan 8.310 nan 0.000 0.469 262 L N 1.054 122.224 121.223 -0.087 0.000 2.093 262 L HA 0.221 4.563 4.340 0.004 0.000 0.208 262 L C 2.541 179.348 176.870 -0.106 0.000 1.085 262 L CA 1.912 56.722 54.840 -0.051 0.000 0.755 262 L CB -0.693 41.377 42.059 0.017 0.000 0.904 262 L HN 0.467 nan 8.230 nan 0.000 0.435 263 M N -1.050 118.413 119.600 -0.228 0.000 2.099 263 M HA -0.192 4.291 4.480 0.004 0.000 0.262 263 M C 2.097 177.851 176.300 -0.910 0.000 1.067 263 M CA 2.317 57.303 55.300 -0.523 0.000 1.124 263 M CB -0.294 31.960 32.600 -0.575 0.000 1.353 263 M HN 0.520 nan 8.290 nan 0.000 0.410 264 T N -2.027 112.160 114.554 -0.611 0.000 2.951 264 T HA -0.049 4.303 4.350 0.004 0.000 0.268 264 T C 1.769 176.394 174.700 -0.126 0.000 1.073 264 T CA 0.889 62.767 62.100 -0.371 0.000 1.134 264 T CB -0.447 68.364 68.868 -0.095 0.000 0.884 264 T HN 0.469 nan 8.240 nan 0.000 0.479 265 R N -0.047 120.381 120.500 -0.120 0.000 2.092 265 R HA 0.076 4.419 4.340 0.004 0.000 0.231 265 R C 2.641 178.946 176.300 0.009 0.000 1.119 265 R CA 1.409 57.495 56.100 -0.023 0.000 0.970 265 R CB -0.739 29.548 30.300 -0.022 0.000 0.864 265 R HN 0.423 nan 8.270 nan 0.000 0.440 266 C N -0.779 118.485 119.300 -0.061 0.000 2.432 266 C HA -0.072 4.391 4.460 0.004 0.000 0.280 266 C C 1.687 176.748 174.990 0.119 0.000 1.353 266 C CA -0.019 59.013 59.018 0.023 0.000 1.766 266 C CB -0.814 26.941 27.740 0.026 0.000 1.924 266 C HN 0.610 nan 8.230 nan 0.000 0.509 267 W N 1.204 122.460 121.300 -0.072 0.000 3.256 267 W HA 0.243 4.905 4.660 0.004 0.000 0.269 267 W C 0.996 177.594 176.519 0.132 0.000 1.310 267 W CA -0.435 56.824 57.345 -0.144 0.000 1.673 267 W CB -1.346 28.009 29.460 -0.175 0.000 1.115 267 W HN 0.164 nan 8.180 nan 0.000 0.686 268 S N 1.322 117.213 115.700 0.318 0.000 2.593 268 S HA -0.128 4.345 4.470 0.004 0.000 0.300 268 S C 1.615 176.354 174.600 0.231 0.000 1.267 268 S CA 0.274 58.609 58.200 0.226 0.000 1.065 268 S CB 1.209 64.496 63.200 0.146 0.000 0.807 268 S HN 0.254 nan 8.310 nan 0.000 0.499 269 K N 2.032 122.518 120.400 0.144 0.000 2.026 269 K HA -0.176 4.146 4.320 0.004 0.000 0.208 269 K C 0.453 177.079 176.600 0.043 0.000 1.048 269 K CA 1.306 57.633 56.287 0.067 0.000 0.929 269 K CB -0.020 32.481 32.500 0.002 0.000 0.713 269 K HN 0.617 nan 8.250 nan 0.000 0.439 270 D N 0.788 121.217 120.400 0.049 0.000 2.338 270 D HA 0.061 4.704 4.640 0.004 0.000 0.255 270 D C -1.935 174.399 176.300 0.058 0.000 1.237 270 D CA -2.246 51.776 54.000 0.037 0.000 0.883 270 D CB 1.535 42.352 40.800 0.029 0.000 1.087 270 D HN 0.011 nan 8.370 nan 0.000 0.485 271 P HA -0.186 nan 4.420 nan 0.000 0.216 271 P C 1.301 178.634 177.300 0.055 0.000 1.153 271 P CA 1.412 64.550 63.100 0.062 0.000 0.858 271 P CB 0.091 31.817 31.700 0.044 0.000 0.789 272 S N -0.957 114.765 115.700 0.037 0.000 2.442 272 S HA -0.195 4.278 4.470 0.004 0.000 0.236 272 S C 1.855 176.474 174.600 0.032 0.000 1.007 272 S CA 0.956 59.173 58.200 0.028 0.000 0.965 272 S CB -1.135 62.075 63.200 0.018 0.000 0.773 272 S HN 0.281 nan 8.310 nan 0.000 0.504 273 Q N 0.497 120.322 119.800 0.042 0.000 2.451 273 Q HA 0.170 4.513 4.340 0.004 0.000 0.206 273 Q C 0.307 176.337 176.000 0.050 0.000 0.947 273 Q CA 0.161 55.990 55.803 0.042 0.000 0.937 273 Q CB 0.133 28.898 28.738 0.046 0.000 1.025 273 Q HN 0.555 nan 8.270 nan 0.000 0.511 274 R N 1.993 122.532 120.500 0.065 0.000 2.539 274 R HA 0.187 4.530 4.340 0.004 0.000 0.275 274 R C -2.225 174.098 176.300 0.038 0.000 1.077 274 R CA -1.612 54.529 56.100 0.069 0.000 1.097 274 R CB 0.068 30.436 30.300 0.114 0.000 1.018 274 R HN 0.004 nan 8.270 nan 0.000 0.483 275 P HA -0.006 nan 4.420 nan 0.000 0.274 275 P C -0.626 176.663 177.300 -0.018 0.000 1.246 275 P CA -0.358 62.734 63.100 -0.013 0.000 0.795 275 P CB 0.860 32.534 31.700 -0.042 0.000 1.006 276 S N 0.614 116.301 115.700 -0.022 0.000 2.617 276 S HA 0.167 4.640 4.470 0.004 0.000 0.269 276 S C 1.334 175.899 174.600 -0.057 0.000 1.292 276 S CA -0.548 57.647 58.200 -0.009 0.000 1.010 276 S CB 0.419 63.620 63.200 0.000 0.000 0.944 276 S HN 0.321 nan 8.310 nan 0.000 0.536 277 M N 1.061 120.647 119.600 -0.024 0.000 2.202 277 M HA -0.040 4.443 4.480 0.004 0.000 0.262 277 M C 1.843 178.044 176.300 -0.165 0.000 1.063 277 M CA 1.522 56.729 55.300 -0.154 0.000 1.097 277 M CB -0.998 31.501 32.600 -0.168 0.000 1.382 277 M HN 0.791 nan 8.290 nan 0.000 0.413 278 E N -0.253 119.899 120.200 -0.081 0.000 2.077 278 E HA -0.239 4.114 4.350 0.004 0.000 0.193 278 E C 1.951 178.502 176.600 -0.081 0.000 0.989 278 E CA 1.430 57.789 56.400 -0.068 0.000 0.800 278 E CB -0.379 29.305 29.700 -0.026 0.000 0.746 278 E HN 0.729 nan 8.360 nan 0.000 0.452 279 E N 0.520 120.674 120.200 -0.077 0.000 2.106 279 E HA -0.127 4.226 4.350 0.004 0.000 0.192 279 E C 2.222 178.754 176.600 -0.115 0.000 0.984 279 E CA 0.529 56.890 56.400 -0.066 0.000 0.806 279 E CB -0.048 29.626 29.700 -0.043 0.000 0.750 279 E HN 0.182 nan 8.360 nan 0.000 0.458 280 I N 0.526 120.969 120.570 -0.212 0.000 2.226 280 I HA -0.270 3.902 4.170 0.004 0.000 0.245 280 I C 2.356 178.312 176.117 -0.268 0.000 1.100 280 I CA 0.723 61.813 61.300 -0.349 0.000 1.374 280 I CB -0.171 37.394 38.000 -0.726 0.000 1.057 280 I HN 0.074 nan 8.210 nan 0.000 0.413 281 V N 0.887 120.667 119.914 -0.224 0.000 2.287 281 V HA -0.328 3.795 4.120 0.004 0.000 0.248 281 V C 2.447 178.467 176.094 -0.122 0.000 1.053 281 V CA 1.944 64.157 62.300 -0.144 0.000 1.027 281 V CB -0.707 31.052 31.823 -0.106 0.000 0.646 281 V HN 0.388 nan 8.190 nan 0.000 0.447 282 K N -0.423 119.903 120.400 -0.123 0.000 2.057 282 K HA -0.119 4.203 4.320 0.004 0.000 0.207 282 K C 2.057 178.545 176.600 -0.187 0.000 1.049 282 K CA 1.666 57.846 56.287 -0.178 0.000 0.931 282 K CB -0.297 32.161 32.500 -0.071 0.000 0.714 282 K HN 0.403 nan 8.250 nan 0.000 0.440 283 I N 0.659 121.211 120.570 -0.029 0.000 2.202 283 I HA -0.282 3.891 4.170 0.004 0.000 0.242 283 I C 2.381 178.561 176.117 0.106 0.000 1.091 283 I CA 0.941 62.295 61.300 0.091 0.000 1.368 283 I CB -0.177 37.865 38.000 0.071 0.000 1.058 283 I HN 0.194 nan 8.210 nan 0.000 0.410 284 M N -0.001 119.627 119.600 0.046 0.000 2.159 284 M HA -0.156 4.327 4.480 0.004 0.000 0.263 284 M C 2.414 178.770 176.300 0.092 0.000 1.063 284 M CA 1.839 57.199 55.300 0.100 0.000 1.110 284 M CB -1.536 31.126 32.600 0.102 0.000 1.374 284 M HN 0.235 nan 8.290 nan 0.000 0.411 285 T N -0.536 114.012 114.554 -0.010 0.000 2.746 285 T HA -0.152 4.201 4.350 0.004 0.000 0.267 285 T C 1.668 176.395 174.700 0.044 0.000 1.039 285 T CA 1.258 63.337 62.100 -0.035 0.000 1.142 285 T CB -0.343 68.430 68.868 -0.158 0.000 0.866 285 T HN 0.353 nan 8.240 nan 0.000 0.444 286 H N 0.639 119.804 119.070 0.157 0.000 2.423 286 H HA 0.168 4.726 4.556 0.004 0.000 0.297 286 H C 2.247 177.780 175.328 0.342 0.000 1.075 286 H CA 0.687 56.858 56.048 0.205 0.000 1.342 286 H CB -0.443 29.444 29.762 0.208 0.000 1.395 286 H HN 0.304 nan 8.280 nan 0.000 0.530 287 L N -0.149 121.381 121.223 0.511 0.000 2.217 287 L HA -0.106 4.237 4.340 0.004 0.000 0.211 287 L C 2.113 179.417 176.870 0.723 0.000 1.107 287 L CA 0.234 55.491 54.840 0.695 0.000 0.783 287 L CB -0.178 42.218 42.059 0.563 0.000 0.919 287 L HN 0.155 nan 8.230 nan 0.000 0.442 288 M N -0.471 119.394 119.600 0.442 0.000 2.435 288 M HA -0.200 4.283 4.480 0.004 0.000 0.262 288 M C 2.164 178.619 176.300 0.259 0.000 1.065 288 M CA 1.304 56.823 55.300 0.366 0.000 1.076 288 M CB -1.228 31.477 32.600 0.176 0.000 1.403 288 M HN 0.236 nan 8.290 nan 0.000 0.454 289 R N -0.407 120.172 120.500 0.131 0.000 2.189 289 R HA -0.166 4.177 4.340 0.004 0.000 0.223 289 R C 0.590 176.631 176.300 -0.432 0.000 1.092 289 R CA 1.237 57.213 56.100 -0.206 0.000 0.989 289 R CB 0.025 30.094 30.300 -0.385 0.000 0.876 289 R HN 0.337 nan 8.270 nan 0.000 0.457 290 Y N -1.419 118.968 120.300 0.146 0.000 2.607 290 Y HA 0.231 4.784 4.550 0.005 0.000 0.266 290 Y C -0.487 175.209 175.900 -0.340 0.000 1.178 290 Y CA -0.342 57.714 58.100 -0.074 0.000 1.226 290 Y CB 0.556 38.970 38.460 -0.076 0.000 1.144 290 Y HN -0.094 nan 8.280 nan 0.000 0.528 291 F N 2.060 122.129 119.950 0.199 0.000 2.646 291 F HA 0.352 4.881 4.527 0.004 0.000 0.336 291 F C -2.547 173.255 175.800 0.003 0.000 1.437 291 F CA -2.401 55.666 58.000 0.111 0.000 1.142 291 F CB 0.779 39.837 39.000 0.097 0.000 1.530 291 F HN -0.136 nan 8.300 nan 0.000 0.591 292 P HA 0.372 nan 4.420 nan 0.000 0.278 292 P C 0.653 177.943 177.300 -0.015 0.000 1.238 292 P CA 0.179 63.290 63.100 0.019 0.000 0.794 292 P CB 1.837 33.531 31.700 -0.010 0.000 0.955 293 G N 1.232 110.005 108.800 -0.046 0.000 2.143 293 G HA2 -0.126 3.837 3.960 0.004 0.000 0.175 293 G HA3 -0.126 3.837 3.960 0.004 0.000 0.175 293 G C 0.838 175.609 174.900 -0.215 0.000 1.004 293 G CA 0.174 45.217 45.100 -0.094 0.000 0.671 293 G HN 0.694 nan 8.290 nan 0.000 0.512 294 A N 0.818 123.527 122.820 -0.184 0.000 2.119 294 A HA 0.199 4.522 4.320 0.004 0.000 0.217 294 A C 2.002 179.531 177.584 -0.093 0.000 1.153 294 A CA 1.907 53.797 52.037 -0.246 0.000 0.692 294 A CB -0.238 18.676 19.000 -0.145 0.000 0.799 294 A HN 0.669 nan 8.150 nan 0.000 0.458 295 D N 0.096 120.476 120.400 -0.034 0.000 2.347 295 D HA -0.052 4.590 4.640 0.004 0.000 0.213 295 D C -0.339 176.007 176.300 0.077 0.000 0.985 295 D CA 0.120 54.139 54.000 0.031 0.000 0.879 295 D CB -0.261 40.551 40.800 0.022 0.000 0.919 295 D HN 0.268 nan 8.370 nan 0.000 0.526 296 E N 2.937 123.191 120.200 0.091 0.000 2.344 296 E HA 0.164 4.517 4.350 0.004 0.000 0.270 296 E C -1.917 174.835 176.600 0.254 0.000 1.021 296 E CA -1.843 54.652 56.400 0.160 0.000 0.887 296 E CB 0.802 30.603 29.700 0.168 0.000 0.997 296 E HN 0.276 nan 8.360 nan 0.000 0.429 297 P HA 0.121 nan 4.420 nan 0.000 0.274 297 P C -0.116 177.227 177.300 0.073 0.000 1.231 297 P CA -0.323 62.838 63.100 0.102 0.000 0.790 297 P CB 0.857 32.587 31.700 0.050 0.000 0.951 298 L N 2.674 123.903 121.223 0.010 0.000 2.369 298 L HA 0.106 4.448 4.340 0.004 0.000 0.279 298 L C 1.596 178.448 176.870 -0.030 0.000 1.108 298 L CA 0.456 55.294 54.840 -0.003 0.000 0.852 298 L CB -0.128 41.928 42.059 -0.006 0.000 1.169 298 L HN 0.564 nan 8.230 nan 0.000 0.452 299 Q N 1.995 121.731 119.800 -0.107 0.000 2.040 299 Q HA 0.147 4.489 4.340 0.004 0.000 0.212 299 Q C -0.770 174.972 176.000 -0.429 0.000 0.766 299 Q CA -0.404 55.222 55.803 -0.295 0.000 0.967 299 Q CB 0.388 28.872 28.738 -0.423 0.000 1.202 299 Q HN 0.471 nan 8.270 nan 0.000 0.446 300 Y N 2.981 123.362 120.300 0.135 0.000 2.360 300 Y HA 0.576 5.129 4.550 0.004 0.000 0.337 300 Y C -2.349 173.625 175.900 0.125 0.000 1.039 300 Y CA -2.644 55.521 58.100 0.109 0.000 1.109 300 Y CB 1.443 39.955 38.460 0.087 0.000 1.201 300 Y HN 0.001 nan 8.280 nan 0.000 0.458 301 P HA 0.254 nan 4.420 nan 0.000 0.296 301 P C -0.892 176.503 177.300 0.159 0.000 1.306 301 P CA -0.405 62.786 63.100 0.151 0.000 0.818 301 P CB 1.227 32.985 31.700 0.096 0.000 0.969 302 C N 2.910 122.309 119.300 0.165 0.000 2.529 302 C HA 0.725 5.187 4.460 0.004 0.000 0.329 302 C C -0.131 174.937 174.990 0.130 0.000 1.194 302 C CA -0.356 58.756 59.018 0.157 0.000 1.779 302 C CB 1.122 29.007 27.740 0.241 0.000 2.322 302 C HN 0.529 nan 8.230 nan 0.000 0.500 469 S N 4.866 120.561 115.700 -0.008 0.000 2.326 469 S HA 0.157 4.629 4.470 0.004 0.000 0.177 469 S C 0.598 174.996 174.600 -0.337 0.000 1.249 469 S CA 0.353 58.483 58.200 -0.117 0.000 1.797 469 S CB 0.272 63.472 63.200 -0.001 0.000 0.744 469 S HN 0.748 nan 8.310 nan 0.000 0.375 470 L N 1.556 122.645 121.223 -0.225 0.000 1.383 470 L HA 0.016 4.359 4.340 0.004 0.000 0.678 470 L C -3.071 173.757 176.870 -0.069 0.000 1.138 470 L CA -0.074 54.656 54.840 -0.184 0.000 1.402 470 L CB -1.312 40.554 42.059 -0.322 0.000 2.256 470 L HN 0.620 nan 8.230 nan 0.000 1.027 471 P HA 0.464 nan 4.420 nan 0.000 0.253 471 P C -1.919 175.391 177.300 0.017 0.000 1.667 471 P CA -1.066 62.035 63.100 0.001 0.000 1.118 471 P CB 0.891 32.598 31.700 0.012 0.000 1.595 472 P HA -0.060 nan 4.420 nan 0.000 0.202 472 P C 0.737 178.058 177.300 0.034 0.000 1.171 472 P CA 1.098 64.216 63.100 0.030 0.000 0.925 472 P CB -0.503 31.211 31.700 0.023 0.000 0.760 473 G N 0.896 109.712 108.800 0.026 0.000 2.369 473 G HA2 -0.338 3.625 3.960 0.004 0.000 0.286 473 G HA3 -0.338 3.625 3.960 0.004 0.000 0.286 473 G C 0.159 175.078 174.900 0.032 0.000 0.938 473 G CA 0.462 45.577 45.100 0.025 0.000 1.271 473 G HN 0.606 nan 8.290 nan 0.000 0.488 474 E N 0.204 120.424 120.200 0.034 0.000 2.284 474 E HA -0.160 4.193 4.350 0.004 0.000 0.221 474 E C 0.933 177.555 176.600 0.037 0.000 0.730 474 E CA 0.994 57.417 56.400 0.038 0.000 0.762 474 E CB -0.253 29.466 29.700 0.032 0.000 0.987 474 E HN 0.727 nan 8.360 nan 0.000 0.365 475 D N 0.823 121.248 120.400 0.042 0.000 2.182 475 D HA 0.156 4.799 4.640 0.004 0.000 0.284 475 D C 1.111 177.436 176.300 0.042 0.000 1.152 475 D CA 0.289 54.312 54.000 0.038 0.000 1.032 475 D CB 0.138 40.962 40.800 0.040 0.000 1.140 475 D HN 0.299 nan 8.370 nan 0.000 0.505 476 G N -1.315 107.510 108.800 0.043 0.000 4.433 476 G HA2 0.505 4.468 3.960 0.004 0.000 0.304 476 G HA3 0.505 4.468 3.960 0.004 0.000 0.304 476 G C -0.134 174.800 174.900 0.058 0.000 1.254 476 G CA -0.151 44.976 45.100 0.045 0.000 0.999 476 G HN 0.172 nan 8.290 nan 0.000 0.576 477 R N -2.020 118.523 120.500 0.072 0.000 3.399 477 R HA 0.302 4.645 4.340 0.004 0.000 0.279 477 R C -1.607 174.756 176.300 0.104 0.000 0.944 477 R CA -0.616 55.541 56.100 0.095 0.000 0.819 477 R CB 0.616 30.962 30.300 0.078 0.000 1.379 477 R HN 0.382 nan 8.270 nan 0.000 0.531 478 V N -1.813 118.176 119.914 0.124 0.000 3.007 478 V HA 0.667 4.790 4.120 0.004 0.000 0.311 478 V C -0.522 175.618 176.094 0.076 0.000 1.120 478 V CA -0.927 61.437 62.300 0.106 0.000 0.980 478 V CB 2.152 34.059 31.823 0.140 0.000 1.033 478 V HN 0.607 nan 8.190 nan 0.000 0.429 479 E N 3.408 123.643 120.200 0.059 0.000 2.313 479 E HA 0.430 4.783 4.350 0.004 0.000 0.272 479 E C -2.519 174.104 176.600 0.039 0.000 1.038 479 E CA -1.605 54.828 56.400 0.055 0.000 0.863 479 E CB 1.758 31.490 29.700 0.054 0.000 1.060 479 E HN 0.695 nan 8.360 nan 0.000 0.402 480 P HA -0.013 nan 4.420 nan 0.000 0.277 480 P C -0.071 177.231 177.300 0.002 0.000 1.240 480 P CA -0.094 63.027 63.100 0.036 0.000 0.798 480 P CB 0.749 32.538 31.700 0.149 0.000 0.979 481 Y N 3.181 123.396 120.300 -0.142 0.000 2.243 481 Y HA -0.007 4.546 4.550 0.004 0.000 0.293 481 Y C 0.881 176.621 175.900 -0.268 0.000 1.124 481 Y CA 0.739 58.712 58.100 -0.211 0.000 1.159 481 Y CB -0.564 37.700 38.460 -0.326 0.000 1.008 481 Y HN 0.183 nan 8.280 nan 0.000 0.527 482 V N 0.346 119.988 119.914 -0.453 0.000 3.083 482 V HA 0.241 4.363 4.120 0.004 0.000 0.306 482 V C -0.261 175.493 176.094 -0.568 0.000 1.077 482 V CA -0.871 61.060 62.300 -0.615 0.000 1.073 482 V CB 1.259 32.787 31.823 -0.492 0.000 1.081 482 V HN 0.245 nan 8.190 nan 0.000 0.474 483 D N 0.832 120.923 120.400 -0.516 0.000 2.217 483 D HA 0.392 5.034 4.640 0.004 0.000 0.243 483 D C -0.296 175.777 176.300 -0.378 0.000 1.054 483 D CA -0.427 53.375 54.000 -0.331 0.000 0.838 483 D CB 1.442 42.137 40.800 -0.175 0.000 1.162 483 D HN 0.548 nan 8.370 nan 0.000 0.472 484 F N 1.675 121.652 119.950 0.045 0.000 2.641 484 F HA 0.243 4.772 4.527 0.005 0.000 0.302 484 F C 2.033 177.932 175.800 0.165 0.000 1.098 484 F CA -0.373 57.655 58.000 0.047 0.000 1.318 484 F CB 0.460 39.412 39.000 -0.080 0.000 1.035 484 F HN 0.478 nan 8.300 nan 0.000 0.551 485 A N 0.069 123.066 122.820 0.295 0.000 1.972 485 A HA -0.202 4.121 4.320 0.004 0.000 0.219 485 A C 2.123 179.838 177.584 0.218 0.000 1.169 485 A CA 1.843 54.054 52.037 0.290 0.000 0.635 485 A CB -0.333 18.760 19.000 0.155 0.000 0.810 485 A HN 0.299 nan 8.150 nan 0.000 0.446 486 E N -0.853 119.427 120.200 0.134 0.000 2.152 486 E HA -0.087 4.266 4.350 0.004 0.000 0.192 486 E C 1.530 178.167 176.600 0.061 0.000 0.983 486 E CA 0.961 57.408 56.400 0.078 0.000 0.818 486 E CB -0.459 29.260 29.700 0.032 0.000 0.758 486 E HN 0.576 nan 8.360 nan 0.000 0.467 487 F N -0.086 119.794 119.950 -0.118 0.000 2.069 487 F HA -0.246 4.283 4.527 0.004 0.000 0.298 487 F C 1.736 177.473 175.800 -0.105 0.000 1.113 487 F CA 1.782 59.615 58.000 -0.277 0.000 1.214 487 F CB -0.678 38.046 39.000 -0.460 0.000 0.978 487 F HN 0.088 nan 8.300 nan 0.000 0.474 488 Y N 0.212 120.524 120.300 0.020 0.000 2.207 488 Y HA -0.249 4.304 4.550 0.004 0.000 0.287 488 Y C 2.818 178.694 175.900 -0.040 0.000 1.156 488 Y CA 1.662 59.720 58.100 -0.069 0.000 1.182 488 Y CB -0.507 37.999 38.460 0.077 0.000 0.979 488 Y HN 0.086 nan 8.280 nan 0.000 0.521 489 R N 0.654 121.246 120.500 0.153 0.000 2.075 489 R HA -0.134 4.209 4.340 0.004 0.000 0.232 489 R C 1.908 178.247 176.300 0.065 0.000 1.126 489 R CA 1.365 57.523 56.100 0.097 0.000 0.963 489 R CB -0.406 29.941 30.300 0.078 0.000 0.858 489 R HN 0.358 nan 8.270 nan 0.000 0.435 490 L N -0.280 120.970 121.223 0.046 0.000 2.156 490 L HA -0.139 4.203 4.340 0.004 0.000 0.208 490 L C 2.477 179.453 176.870 0.176 0.000 1.095 490 L CA 0.766 55.664 54.840 0.097 0.000 0.770 490 L CB -0.584 41.546 42.059 0.118 0.000 0.914 490 L HN 0.441 nan 8.230 nan 0.000 0.439 491 W N 0.614 121.760 121.300 -0.258 0.000 2.378 491 W HA -0.229 4.434 4.660 0.005 0.000 0.313 491 W C 2.699 179.173 176.519 -0.075 0.000 1.197 491 W CA 1.810 58.868 57.345 -0.479 0.000 1.304 491 W CB -0.339 28.503 29.460 -1.030 0.000 1.148 491 W HN 0.178 nan 8.180 nan 0.000 0.494 492 S N 0.521 116.324 115.700 0.172 0.000 2.387 492 S HA -0.205 4.268 4.470 0.004 0.000 0.230 492 S C 1.851 176.473 174.600 0.035 0.000 1.035 492 S CA 1.956 60.234 58.200 0.131 0.000 1.014 492 S CB -0.644 62.631 63.200 0.125 0.000 0.836 492 S HN 0.071 nan 8.310 nan 0.000 0.466 493 V N 1.439 121.364 119.914 0.019 0.000 2.407 493 V HA -0.110 4.013 4.120 0.004 0.000 0.248 493 V C 2.188 178.236 176.094 -0.078 0.000 1.055 493 V CA 2.190 64.481 62.300 -0.016 0.000 1.049 493 V CB -0.716 31.105 31.823 -0.003 0.000 0.662 493 V HN 0.448 nan 8.190 nan 0.000 0.455 494 D N -2.323 118.002 120.400 -0.126 0.000 2.277 494 D HA -0.008 4.634 4.640 0.004 0.000 0.208 494 D C 1.582 177.534 176.300 -0.580 0.000 0.962 494 D CA 0.795 54.605 54.000 -0.317 0.000 0.865 494 D CB 0.113 40.728 40.800 -0.308 0.000 0.939 494 D HN 0.552 nan 8.370 nan 0.000 0.510 495 H N -2.221 116.667 119.070 -0.304 0.000 4.873 495 H HA 0.479 5.038 4.556 0.005 0.000 0.150 495 H C 1.317 176.570 175.328 -0.124 0.000 1.395 495 H CA 0.495 56.388 56.048 -0.259 0.000 0.838 495 H CB -0.009 29.518 29.762 -0.392 0.000 1.471 495 H HN 0.047 nan 8.280 nan 0.000 0.374 496 G N -0.909 107.951 108.800 0.100 0.000 2.649 496 G HA2 0.261 4.223 3.960 0.004 0.000 0.199 496 G HA3 0.261 4.223 3.960 0.004 0.000 0.199 496 G C -0.086 174.857 174.900 0.073 0.000 1.085 496 G CA 0.557 45.692 45.100 0.058 0.000 0.804 496 G HN 0.442 nan 8.290 nan 0.000 0.671 497 E N 0.000 120.276 120.200 0.126 0.000 2.725 497 E HA 0.000 4.353 4.350 0.004 0.000 0.291 497 E CA 0.000 56.485 56.400 0.142 0.000 0.976 497 E CB 0.000 29.744 29.700 0.073 0.000 0.812 497 E HN 0.000 nan 8.360 nan 0.000 0.440