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 2v9d_1_D DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VXLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSXIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQXYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.501 177.584 -0.139 0.000 1.274 12 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 12 A CB 0.000 19.038 19.000 0.063 0.000 0.831 13 L N 1.731 122.847 121.223 -0.177 0.000 2.357 13 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 13 L C 0.298 177.021 176.870 -0.245 0.000 1.080 13 L CA 0.198 54.801 54.840 -0.394 0.000 0.803 13 L CB -0.313 41.418 42.059 -0.547 0.000 1.174 13 L HN 0.813 nan 8.230 nan 0.000 0.443 14 F N -0.690 119.195 119.950 -0.107 0.000 3.074 14 F HA -0.218 4.309 4.527 -0.000 0.000 0.287 14 F C 0.796 176.524 175.800 -0.121 0.000 0.932 14 F CA 0.650 58.575 58.000 -0.124 0.000 0.995 14 F CB -2.639 36.261 39.000 -0.168 0.000 0.966 14 F HN 0.624 nan 8.300 nan 0.000 0.721 15 T N -1.597 112.958 114.554 0.002 0.000 2.847 15 T HA 0.775 5.125 4.350 -0.000 0.000 0.279 15 T C 1.022 175.723 174.700 0.001 0.000 0.984 15 T CA 0.163 62.260 62.100 -0.005 0.000 0.988 15 T CB 2.004 70.864 68.868 -0.012 0.000 1.040 15 T HN 1.794 nan 8.240 nan 0.000 0.528 16 G N 0.912 109.713 108.800 0.001 0.000 2.481 16 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.230 16 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.230 16 G C -0.770 174.125 174.900 -0.009 0.000 1.210 16 G CA -0.283 44.820 45.100 0.005 0.000 0.936 16 G HN 0.940 nan 8.290 nan 0.000 0.583 17 I N 1.593 122.157 120.570 -0.012 0.000 2.306 17 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 17 I C 0.255 176.354 176.117 -0.030 0.000 1.036 17 I CA -0.427 60.858 61.300 -0.025 0.000 1.221 17 I CB 0.401 38.383 38.000 -0.029 0.000 1.385 17 I HN 0.420 nan 8.210 nan 0.000 0.472 18 I N 8.274 128.819 120.570 -0.042 0.000 2.537 18 I HA 0.273 4.443 4.170 -0.000 0.000 0.276 18 I C -2.395 173.692 176.117 -0.051 0.000 1.063 18 I CA -1.722 59.549 61.300 -0.048 0.000 1.144 18 I CB 1.629 39.594 38.000 -0.058 0.000 1.252 18 I HN 0.183 nan 8.210 nan 0.000 0.480 19 P HA 0.056 nan 4.420 nan 0.000 0.265 19 P C -2.396 174.864 177.300 -0.067 0.000 1.193 19 P CA -0.969 62.089 63.100 -0.069 0.000 0.765 19 P CB -0.042 31.604 31.700 -0.090 0.000 0.823 20 P HA 0.024 nan 4.420 nan 0.000 0.268 20 P C -0.453 176.747 177.300 -0.167 0.000 1.541 20 P CA 0.054 63.095 63.100 -0.098 0.000 1.093 20 P CB -0.014 31.679 31.700 -0.011 0.000 1.551 21 V N 3.364 123.115 119.914 -0.272 0.000 2.599 21 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 21 V C 1.112 177.164 176.094 -0.070 0.000 1.034 21 V CA 0.379 62.570 62.300 -0.182 0.000 1.115 21 V CB -0.287 31.336 31.823 -0.332 0.000 0.934 21 V HN 0.461 nan 8.190 nan 0.000 0.485 22 S N 3.585 119.284 115.700 -0.001 0.000 2.572 22 S HA 0.180 4.650 4.470 -0.000 0.000 0.279 22 S C 0.417 175.018 174.600 0.001 0.000 1.341 22 S CA -0.428 57.782 58.200 0.017 0.000 1.043 22 S CB 0.467 63.695 63.200 0.046 0.000 0.887 22 S HN 0.846 nan 8.310 nan 0.000 0.516 23 T N 3.999 118.513 114.554 -0.066 0.000 2.771 23 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 23 T C 0.058 174.432 174.700 -0.543 0.000 0.954 23 T CA -0.487 61.437 62.100 -0.292 0.000 1.045 23 T CB 0.111 68.759 68.868 -0.367 0.000 0.917 23 T HN 0.300 nan 8.240 nan 0.000 0.484 24 I N 4.133 124.415 120.570 -0.480 0.000 2.353 24 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 24 I C -0.401 175.395 176.117 -0.535 0.000 0.992 24 I CA -0.859 60.233 61.300 -0.347 0.000 1.268 24 I CB 0.452 38.374 38.000 -0.131 0.000 1.387 24 I HN 0.523 nan 8.210 nan 0.000 0.478 25 F N 2.608 122.588 119.950 0.049 0.000 2.546 25 F HA 0.450 4.977 4.527 -0.000 0.000 0.320 25 F C 0.944 176.736 175.800 -0.013 0.000 1.076 25 F CA -0.856 57.160 58.000 0.027 0.000 0.928 25 F CB 1.615 40.692 39.000 0.129 0.000 1.189 25 F HN 0.466 nan 8.300 nan 0.000 0.465 26 T N -1.165 113.447 114.554 0.097 0.000 2.813 26 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 26 T C 1.277 175.852 174.700 -0.208 0.000 1.036 26 T CA -0.184 61.898 62.100 -0.029 0.000 1.044 26 T CB 1.256 70.093 68.868 -0.053 0.000 0.993 26 T HN 0.785 nan 8.240 nan 0.000 0.535 27 A N 0.542 123.253 122.820 -0.183 0.000 2.093 27 A HA -0.002 4.318 4.320 -0.000 0.000 0.222 27 A C 2.101 179.420 177.584 -0.442 0.000 1.162 27 A CA 2.187 54.058 52.037 -0.277 0.000 0.655 27 A CB -1.789 17.166 19.000 -0.076 0.000 0.805 27 A HN 1.109 nan 8.150 nan 0.000 0.461 28 D N -2.159 118.047 120.400 -0.324 0.000 2.328 28 D HA 0.376 5.016 4.640 -0.000 0.000 0.221 28 D C 1.434 177.571 176.300 -0.273 0.000 1.072 28 D CA 0.815 54.671 54.000 -0.240 0.000 0.850 28 D CB -0.770 39.955 40.800 -0.125 0.000 0.922 28 D HN 1.551 nan 8.370 nan 0.000 0.516 29 G N -0.294 108.225 108.800 -0.467 0.000 2.136 29 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 29 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 29 G C 0.231 175.076 174.900 -0.093 0.000 0.989 29 G CA 0.476 45.412 45.100 -0.275 0.000 0.682 29 G HN 0.669 nan 8.290 nan 0.000 0.522 30 Q N -0.915 118.899 119.800 0.024 0.000 2.266 30 Q HA 0.707 5.047 4.340 -0.000 0.000 0.261 30 Q C 0.427 176.578 176.000 0.252 0.000 0.985 30 Q CA -1.037 54.836 55.803 0.117 0.000 0.873 30 Q CB 1.371 30.116 28.738 0.012 0.000 1.306 30 Q HN 0.582 nan 8.270 nan 0.000 0.447 31 L N 2.909 124.268 121.223 0.227 0.000 2.737 31 L HA -0.068 4.272 4.340 -0.000 0.000 0.279 31 L C -0.535 176.253 176.870 -0.137 0.000 1.200 31 L CA 0.965 55.792 54.840 -0.020 0.000 0.952 31 L CB 0.048 42.038 42.059 -0.115 0.000 1.240 31 L HN 0.508 nan 8.230 nan 0.000 0.486 32 D N 4.829 125.121 120.400 -0.180 0.000 2.411 32 D HA 0.092 4.732 4.640 -0.000 0.000 0.225 32 D C 0.752 176.887 176.300 -0.275 0.000 1.156 32 D CA -0.093 53.803 54.000 -0.174 0.000 0.874 32 D CB 0.780 41.519 40.800 -0.102 0.000 1.034 32 D HN 0.646 nan 8.370 nan 0.000 0.502 33 K N 3.220 123.392 120.400 -0.381 0.000 2.031 33 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 33 K C -0.920 175.564 176.600 -0.193 0.000 1.049 33 K CA 0.980 56.907 56.287 -0.601 0.000 0.939 33 K CB -0.483 31.521 32.500 -0.826 0.000 0.717 33 K HN 0.335 nan 8.250 nan 0.000 0.438 34 P HA -0.149 nan 4.420 nan 0.000 0.215 34 P C 1.320 178.600 177.300 -0.033 0.000 1.153 34 P CA 1.610 64.685 63.100 -0.043 0.000 0.853 34 P CB -0.202 31.480 31.700 -0.031 0.000 0.788 35 G N -1.056 107.717 108.800 -0.045 0.000 2.421 35 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 35 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 35 G C 1.523 176.419 174.900 -0.006 0.000 1.171 35 G CA 1.436 46.523 45.100 -0.022 0.000 0.775 35 G HN 0.169 nan 8.290 nan 0.000 0.543 36 T N 1.627 116.170 114.554 -0.019 0.000 2.746 36 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 36 T C 2.803 177.563 174.700 0.100 0.000 1.039 36 T CA 1.518 63.648 62.100 0.050 0.000 1.142 36 T CB -0.352 68.541 68.868 0.043 0.000 0.866 36 T HN 0.366 nan 8.240 nan 0.000 0.444 37 A N 1.305 124.151 122.820 0.043 0.000 1.933 37 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 37 A C 2.602 180.147 177.584 -0.065 0.000 1.175 37 A CA 1.803 53.694 52.037 -0.244 0.000 0.628 37 A CB -0.985 17.674 19.000 -0.568 0.000 0.814 37 A HN 0.507 nan 8.150 nan 0.000 0.444 38 A N -0.657 122.165 122.820 0.002 0.000 1.929 38 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 38 A C 2.103 179.732 177.584 0.076 0.000 1.176 38 A CA 1.564 53.632 52.037 0.052 0.000 0.628 38 A CB -0.567 18.456 19.000 0.039 0.000 0.816 38 A HN 0.623 nan 8.150 nan 0.000 0.444 39 L N 0.195 121.464 121.223 0.076 0.000 2.017 39 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 39 L C 2.224 179.162 176.870 0.113 0.000 1.073 39 L CA 1.854 56.747 54.840 0.089 0.000 0.745 39 L CB -0.528 41.583 42.059 0.087 0.000 0.894 39 L HN 0.428 nan 8.230 nan 0.000 0.432 40 I N -0.185 120.481 120.570 0.160 0.000 2.194 40 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 40 I C 1.973 178.192 176.117 0.170 0.000 1.093 40 I CA 1.615 63.043 61.300 0.214 0.000 1.355 40 I CB -0.508 37.689 38.000 0.329 0.000 1.046 40 I HN 0.342 nan 8.210 nan 0.000 0.413 41 D N 0.360 120.862 120.400 0.169 0.000 2.162 41 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 41 D C 1.766 178.118 176.300 0.088 0.000 0.967 41 D CA 0.948 55.031 54.000 0.138 0.000 0.840 41 D CB -0.313 40.586 40.800 0.164 0.000 0.972 41 D HN 0.270 nan 8.370 nan 0.000 0.482 42 D N 0.311 120.759 120.400 0.081 0.000 2.104 42 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 42 D C 2.073 178.401 176.300 0.047 0.000 0.994 42 D CA 0.514 54.551 54.000 0.061 0.000 0.830 42 D CB -0.160 40.678 40.800 0.063 0.000 0.959 42 D HN 0.102 nan 8.370 nan 0.000 0.452 43 L N 0.564 121.816 121.223 0.048 0.000 2.093 43 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 43 L C 2.403 179.286 176.870 0.023 0.000 1.085 43 L CA 0.994 55.850 54.840 0.025 0.000 0.755 43 L CB -0.905 41.164 42.059 0.017 0.000 0.904 43 L HN 0.122 nan 8.230 nan 0.000 0.435 44 I N -0.721 119.873 120.570 0.039 0.000 2.252 44 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 44 I C 2.512 178.642 176.117 0.021 0.000 1.102 44 I CA 1.021 62.339 61.300 0.030 0.000 1.385 44 I CB -0.330 37.692 38.000 0.037 0.000 1.064 44 I HN 0.260 nan 8.210 nan 0.000 0.414 45 K N 1.536 121.952 120.400 0.027 0.000 2.152 45 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 45 K C 1.982 178.590 176.600 0.014 0.000 1.048 45 K CA 1.453 57.754 56.287 0.022 0.000 0.933 45 K CB -0.062 32.456 32.500 0.030 0.000 0.721 45 K HN 0.316 nan 8.250 nan 0.000 0.447 46 A N 0.026 122.853 122.820 0.011 0.000 2.235 46 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 46 A C 1.255 178.832 177.584 -0.011 0.000 1.172 46 A CA 0.930 52.967 52.037 -0.001 0.000 0.786 46 A CB -0.397 18.600 19.000 -0.004 0.000 0.804 46 A HN 0.557 nan 8.150 nan 0.000 0.479 47 G N -0.843 107.954 108.800 -0.006 0.000 2.132 47 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.234 47 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.234 47 G C 0.441 175.333 174.900 -0.013 0.000 0.989 47 G CA 0.487 45.581 45.100 -0.010 0.000 0.676 47 G HN 1.742 nan 8.290 nan 0.000 0.522 48 V N -2.475 117.431 119.914 -0.014 0.000 3.287 48 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 48 V C 1.065 177.154 176.094 -0.007 0.000 1.103 48 V CA 0.855 63.145 62.300 -0.017 0.000 1.159 48 V CB 0.989 32.797 31.823 -0.024 0.000 1.036 48 V HN 0.150 nan 8.190 nan 0.000 0.487 49 D N 1.670 122.067 120.400 -0.005 0.000 2.360 49 D HA 0.350 4.990 4.640 -0.000 0.000 0.210 49 D C 0.650 176.964 176.300 0.024 0.000 1.047 49 D CA 1.307 55.309 54.000 0.004 0.000 0.854 49 D CB 1.063 41.864 40.800 0.002 0.000 0.936 49 D HN 1.023 nan 8.370 nan 0.000 0.514 50 G N 0.187 109.000 108.800 0.022 0.000 2.368 50 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 50 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 50 G C -2.002 172.892 174.900 -0.010 0.000 1.467 50 G CA -0.783 44.345 45.100 0.047 0.000 0.804 50 G HN 0.016 nan 8.290 nan 0.000 0.535 51 L N 0.311 121.515 121.223 -0.032 0.000 2.408 51 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 51 L C -1.338 175.389 176.870 -0.237 0.000 0.986 51 L CA -0.887 53.823 54.840 -0.217 0.000 0.820 51 L CB 2.454 44.339 42.059 -0.290 0.000 1.303 51 L HN 0.510 nan 8.230 nan 0.000 0.411 52 F N 4.009 123.642 119.950 -0.528 0.000 2.382 52 F HA 0.579 5.106 4.527 -0.000 0.000 0.361 52 F C -1.116 174.404 175.800 -0.467 0.000 1.109 52 F CA -1.485 56.280 58.000 -0.392 0.000 1.031 52 F CB 0.563 39.389 39.000 -0.291 0.000 1.234 52 F HN 0.081 nan 8.300 nan 0.000 0.445 53 F N 5.656 125.567 119.950 -0.065 0.000 2.397 53 F HA 0.522 5.049 4.527 -0.000 0.000 0.331 53 F C 0.616 176.197 175.800 -0.365 0.000 1.090 53 F CA -0.817 57.058 58.000 -0.208 0.000 1.065 53 F CB 1.078 40.063 39.000 -0.025 0.000 1.184 53 F HN 0.409 nan 8.300 nan 0.000 0.499 54 L N 1.277 122.441 121.223 -0.097 0.000 3.730 54 L HA -0.204 4.136 4.340 -0.000 0.000 0.410 54 L C 0.681 177.436 176.870 -0.191 0.000 1.234 54 L CA 0.383 55.216 54.840 -0.012 0.000 0.911 54 L CB -2.006 40.136 42.059 0.137 0.000 1.942 54 L HN 0.909 nan 8.230 nan 0.000 0.860 55 G N -1.102 107.320 108.800 -0.631 0.000 2.510 55 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 55 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 55 G C 0.948 176.002 174.900 0.255 0.000 1.386 55 G CA 0.332 45.228 45.100 -0.341 0.000 1.047 55 G HN 0.137 nan 8.290 nan 0.000 0.527 56 S N -0.240 115.746 115.700 0.477 0.000 2.356 56 S HA -0.125 4.344 4.470 -0.000 0.000 0.223 56 S C 2.544 177.240 174.600 0.160 0.000 1.032 56 S CA 1.541 60.017 58.200 0.459 0.000 1.005 56 S CB -0.700 62.819 63.200 0.531 0.000 0.867 56 S HN 0.818 nan 8.310 nan 0.000 0.449 57 G N 0.943 109.791 108.800 0.080 0.000 2.462 57 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.220 57 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.220 57 G C 1.219 176.120 174.900 0.001 0.000 1.121 57 G CA 0.876 45.965 45.100 -0.018 0.000 0.758 57 G HN 0.581 nan 8.290 nan 0.000 0.559 58 G N -0.618 108.187 108.800 0.007 0.000 2.920 58 G HA2 0.278 4.238 3.960 -0.000 0.000 0.208 58 G HA3 0.278 4.238 3.960 -0.000 0.000 0.208 58 G C 0.484 175.468 174.900 0.140 0.000 1.159 58 G CA 0.472 45.595 45.100 0.039 0.000 0.784 58 G HN 0.495 nan 8.290 nan 0.000 0.535 59 E N -1.598 118.676 120.200 0.122 0.000 2.759 59 E HA -0.304 4.046 4.350 -0.000 0.000 0.280 59 E C 1.118 177.744 176.600 0.042 0.000 1.009 59 E CA 0.374 56.810 56.400 0.059 0.000 0.849 59 E CB -2.036 27.752 29.700 0.146 0.000 1.415 59 E HN 0.712 nan 8.360 nan 0.000 0.412 60 F N 0.017 119.998 119.950 0.052 0.000 2.154 60 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 60 F C 2.140 177.975 175.800 0.059 0.000 1.087 60 F CA 1.468 59.511 58.000 0.072 0.000 1.274 60 F CB -0.660 38.396 39.000 0.094 0.000 1.009 60 F HN 0.069 nan 8.300 nan 0.000 0.485 61 S N -1.059 114.021 115.700 -1.032 0.000 2.562 61 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 61 S C 1.302 175.697 174.600 -0.342 0.000 0.975 61 S CA 0.349 58.059 58.200 -0.816 0.000 0.918 61 S CB -0.280 62.251 63.200 -1.115 0.000 0.772 61 S HN 0.523 nan 8.310 nan 0.000 0.531 62 Q N 0.521 120.169 119.800 -0.254 0.000 2.247 62 Q HA 0.508 4.848 4.340 -0.000 0.000 0.204 62 Q C -0.442 175.494 176.000 -0.107 0.000 0.872 62 Q CA 0.133 55.838 55.803 -0.164 0.000 0.951 62 Q CB 0.360 28.995 28.738 -0.172 0.000 1.099 62 Q HN 0.517 nan 8.270 nan 0.000 0.501 63 L N -0.415 120.779 121.223 -0.047 0.000 2.342 63 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 63 L C 0.662 177.545 176.870 0.021 0.000 1.008 63 L CA -1.255 53.588 54.840 0.004 0.000 0.818 63 L CB 1.741 43.853 42.059 0.088 0.000 1.296 63 L HN 0.072 nan 8.230 nan 0.000 0.427 64 G N 0.271 109.077 108.800 0.011 0.000 2.599 64 G HA2 0.380 4.340 3.960 -0.000 0.000 0.264 64 G HA3 0.380 4.340 3.960 -0.000 0.000 0.264 64 G C 0.866 175.785 174.900 0.032 0.000 1.200 64 G CA 0.203 45.312 45.100 0.015 0.000 0.896 64 G HN 0.834 nan 8.290 nan 0.000 0.536 65 A N -0.450 122.385 122.820 0.025 0.000 1.902 65 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 65 A C 2.148 179.724 177.584 -0.015 0.000 1.181 65 A CA 1.808 53.857 52.037 0.019 0.000 0.623 65 A CB -0.285 18.724 19.000 0.015 0.000 0.818 65 A HN 0.558 nan 8.150 nan 0.000 0.443 66 E N 0.049 120.239 120.200 -0.016 0.000 2.112 66 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 66 E C 1.885 178.475 176.600 -0.017 0.000 0.979 66 E CA 1.077 57.459 56.400 -0.031 0.000 0.814 66 E CB -0.366 29.324 29.700 -0.018 0.000 0.762 66 E HN 0.778 nan 8.360 nan 0.000 0.460 67 E N 0.706 120.912 120.200 0.010 0.000 2.077 67 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 67 E C 2.212 178.845 176.600 0.055 0.000 0.989 67 E CA 0.801 57.225 56.400 0.040 0.000 0.800 67 E CB -0.088 29.648 29.700 0.059 0.000 0.746 67 E HN 0.134 nan 8.360 nan 0.000 0.452 68 R N 1.098 121.628 120.500 0.050 0.000 2.070 68 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 68 R C 2.330 178.640 176.300 0.015 0.000 1.137 68 R CA 1.470 57.611 56.100 0.068 0.000 0.945 68 R CB -0.180 30.177 30.300 0.095 0.000 0.845 68 R HN 0.050 nan 8.270 nan 0.000 0.430 69 K N 0.465 120.798 120.400 -0.112 0.000 2.034 69 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 69 K C 2.232 178.808 176.600 -0.040 0.000 1.051 69 K CA 1.735 57.831 56.287 -0.317 0.000 0.931 69 K CB -0.341 31.774 32.500 -0.642 0.000 0.715 69 K HN 0.183 nan 8.250 nan 0.000 0.446 70 A N 1.394 124.213 122.820 -0.001 0.000 1.908 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 70 A C 2.188 179.830 177.584 0.097 0.000 1.181 70 A CA 1.527 53.599 52.037 0.060 0.000 0.627 70 A CB -0.646 18.375 19.000 0.035 0.000 0.818 70 A HN 0.219 nan 8.150 nan 0.000 0.445 71 I N -0.488 120.130 120.570 0.080 0.000 2.202 71 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 71 I C 2.999 179.147 176.117 0.051 0.000 1.091 71 I CA 0.924 62.271 61.300 0.078 0.000 1.368 71 I CB -0.386 37.659 38.000 0.075 0.000 1.058 71 I HN 0.361 nan 8.210 nan 0.000 0.410 72 A N 0.910 123.771 122.820 0.068 0.000 1.859 72 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 72 A C 2.455 180.063 177.584 0.040 0.000 1.198 72 A CA 2.099 54.173 52.037 0.061 0.000 0.629 72 A CB -0.805 18.305 19.000 0.183 0.000 0.830 72 A HN 0.346 nan 8.150 nan 0.000 0.446 73 R N -1.677 118.913 120.500 0.149 0.000 2.096 73 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 73 R C 2.040 178.359 176.300 0.031 0.000 1.139 73 R CA 2.163 58.325 56.100 0.102 0.000 0.952 73 R CB -0.544 29.858 30.300 0.170 0.000 0.854 73 R HN 0.530 nan 8.270 nan 0.000 0.436 74 F N 0.934 120.852 119.950 -0.054 0.000 2.134 74 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 74 F C 2.094 177.809 175.800 -0.141 0.000 1.097 74 F CA 1.588 59.541 58.000 -0.078 0.000 1.264 74 F CB -0.495 38.455 39.000 -0.085 0.000 1.001 74 F HN 0.132 nan 8.300 nan 0.000 0.479 75 A N 0.709 123.292 122.820 -0.394 0.000 1.873 75 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 75 A C 2.287 179.545 177.584 -0.543 0.000 1.186 75 A CA 1.787 53.362 52.037 -0.770 0.000 0.616 75 A CB -1.202 16.840 19.000 -1.597 0.000 0.823 75 A HN 0.472 nan 8.150 nan 0.000 0.442 76 I N 0.116 120.486 120.570 -0.333 0.000 2.163 76 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 76 I C 1.963 177.991 176.117 -0.149 0.000 1.085 76 I CA 1.718 62.930 61.300 -0.147 0.000 1.347 76 I CB -0.504 37.455 38.000 -0.069 0.000 1.044 76 I HN 0.244 nan 8.210 nan 0.000 0.408 77 D N -0.436 119.852 120.400 -0.187 0.000 2.097 77 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 77 D C 2.077 178.243 176.300 -0.224 0.000 0.989 77 D CA 1.457 55.354 54.000 -0.172 0.000 0.827 77 D CB -0.423 40.291 40.800 -0.143 0.000 0.966 77 D HN 0.378 nan 8.370 nan 0.000 0.456 78 H N 0.262 119.050 119.070 -0.470 0.000 2.352 78 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 78 H C 1.983 177.193 175.328 -0.198 0.000 1.097 78 H CA 1.307 57.110 56.048 -0.409 0.000 1.311 78 H CB -0.239 29.149 29.762 -0.623 0.000 1.377 78 H HN -0.085 nan 8.280 nan 0.000 0.504 79 V N 0.309 120.123 119.914 -0.166 0.000 2.332 79 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 79 V C 0.998 177.019 176.094 -0.122 0.000 1.055 79 V CA 1.738 63.987 62.300 -0.085 0.000 1.038 79 V CB -0.651 31.206 31.823 0.057 0.000 0.651 79 V HN 0.751 nan 8.190 nan 0.000 0.450 80 D N -0.317 120.011 120.400 -0.121 0.000 2.699 80 D HA -0.263 4.377 4.640 -0.000 0.000 0.239 80 D C 0.816 177.078 176.300 -0.062 0.000 1.136 80 D CA 0.940 54.879 54.000 -0.102 0.000 0.668 80 D CB -0.938 39.776 40.800 -0.143 0.000 1.060 80 D HN 0.637 nan 8.370 nan 0.000 0.429 81 R N -2.356 118.125 120.500 -0.033 0.000 4.000 81 R HA -0.328 4.012 4.340 -0.000 0.000 0.348 81 R C 1.700 177.992 176.300 -0.012 0.000 1.204 81 R CA 1.592 57.685 56.100 -0.013 0.000 0.987 81 R CB -1.906 28.384 30.300 -0.017 0.000 1.446 81 R HN 0.679 nan 8.270 nan 0.000 0.555 82 R N 0.640 121.129 120.500 -0.019 0.000 2.189 82 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 82 R C 1.086 177.388 176.300 0.002 0.000 1.074 82 R CA 1.539 57.630 56.100 -0.015 0.000 0.991 82 R CB 0.109 30.392 30.300 -0.029 0.000 0.883 82 R HN 0.218 nan 8.270 nan 0.000 0.457 83 V N -3.122 116.806 119.914 0.024 0.000 3.114 83 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 83 V C -3.020 173.115 176.094 0.067 0.000 1.168 83 V CA -3.377 58.944 62.300 0.036 0.000 1.015 83 V CB 2.142 33.989 31.823 0.040 0.000 1.050 83 V HN -0.163 nan 8.190 nan 0.000 0.433 84 P HA 0.262 nan 4.420 nan 0.000 0.266 84 P C -0.750 176.667 177.300 0.194 0.000 1.195 84 P CA 0.170 63.368 63.100 0.163 0.000 0.768 84 P CB 0.620 32.450 31.700 0.216 0.000 0.838 85 V N 4.943 124.982 119.914 0.208 0.000 2.448 85 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 85 V C 0.208 176.384 176.094 0.137 0.000 1.025 85 V CA -0.490 61.937 62.300 0.212 0.000 0.859 85 V CB 1.243 33.216 31.823 0.250 0.000 0.988 85 V HN 0.355 nan 8.190 nan 0.000 0.431 86 L N 5.568 126.840 121.223 0.081 0.000 2.325 86 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 86 L C -0.694 176.342 176.870 0.278 0.000 1.023 86 L CA -0.569 54.267 54.840 -0.008 0.000 0.811 86 L CB 1.772 43.644 42.059 -0.312 0.000 1.249 86 L HN 0.372 nan 8.230 nan 0.000 0.431 87 I N 1.773 122.474 120.570 0.219 0.000 2.436 87 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 87 I C 0.564 176.871 176.117 0.316 0.000 1.010 87 I CA -0.310 61.166 61.300 0.293 0.000 1.098 87 I CB 1.589 39.714 38.000 0.208 0.000 1.266 87 I HN 0.619 nan 8.210 nan 0.000 0.434 88 G N 3.414 112.461 108.800 0.411 0.000 2.372 88 G HA2 0.337 4.297 3.960 -0.000 0.000 0.286 88 G HA3 0.337 4.297 3.960 -0.000 0.000 0.286 88 G C 0.748 175.721 174.900 0.121 0.000 1.153 88 G CA -0.069 45.209 45.100 0.297 0.000 0.985 88 G HN 0.789 nan 8.290 nan 0.000 0.429 89 T N 0.075 114.693 114.554 0.107 0.000 3.044 89 T HA 0.325 4.675 4.350 -0.000 0.000 0.260 89 T C 1.281 176.052 174.700 0.120 0.000 1.019 89 T CA 0.304 62.472 62.100 0.113 0.000 0.921 89 T CB 0.528 69.465 68.868 0.116 0.000 1.053 89 T HN 0.585 nan 8.240 nan 0.000 0.533 90 G N -0.104 108.745 108.800 0.081 0.000 2.684 90 G HA2 0.562 4.522 3.960 -0.000 0.000 0.255 90 G HA3 0.562 4.522 3.960 -0.000 0.000 0.255 90 G C 0.230 175.290 174.900 0.267 0.000 1.219 90 G CA 0.013 45.210 45.100 0.162 0.000 0.901 90 G HN 0.847 nan 8.290 nan 0.000 0.548 91 G N -1.845 107.148 108.800 0.322 0.000 2.356 91 G HA2 0.457 4.417 3.960 -0.000 0.000 0.281 91 G HA3 0.457 4.417 3.960 -0.000 0.000 0.281 91 G C 0.566 175.363 174.900 -0.170 0.000 1.246 91 G CA 1.018 46.297 45.100 0.298 0.000 0.889 91 G HN 1.226 nan 8.290 nan 0.000 0.486 92 T N -2.195 112.199 114.554 -0.266 0.000 3.015 92 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 92 T C 0.805 175.416 174.700 -0.148 0.000 1.057 92 T CA 0.725 62.624 62.100 -0.335 0.000 1.066 92 T CB 0.108 68.782 68.868 -0.324 0.000 0.959 92 T HN 0.450 nan 8.240 nan 0.000 0.488 93 N N 1.789 120.458 118.700 -0.051 0.000 2.482 93 N HA 0.475 5.215 4.740 -0.000 0.000 0.242 93 N C 1.151 176.696 175.510 0.058 0.000 1.100 93 N CA 0.083 53.136 53.050 0.005 0.000 0.946 93 N CB 0.997 39.498 38.487 0.022 0.000 1.227 93 N HN 0.333 nan 8.380 nan 0.000 0.508 94 A N 4.456 127.319 122.820 0.071 0.000 1.972 94 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 94 A C 2.130 179.806 177.584 0.152 0.000 1.169 94 A CA 1.054 53.223 52.037 0.220 0.000 0.635 94 A CB -0.127 19.035 19.000 0.271 0.000 0.810 94 A HN 0.722 nan 8.150 nan 0.000 0.446 95 R N -0.662 119.891 120.500 0.089 0.000 2.081 95 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 95 R C 2.264 178.605 176.300 0.068 0.000 1.131 95 R CA 1.552 57.692 56.100 0.066 0.000 0.960 95 R CB -0.277 30.050 30.300 0.045 0.000 0.856 95 R HN 0.767 nan 8.270 nan 0.000 0.436 96 E N -0.023 120.219 120.200 0.071 0.000 2.106 96 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 96 E C 1.434 178.091 176.600 0.095 0.000 0.984 96 E CA 1.535 57.979 56.400 0.073 0.000 0.806 96 E CB 0.160 29.901 29.700 0.070 0.000 0.750 96 E HN 0.225 nan 8.360 nan 0.000 0.458 97 T N 1.242 115.870 114.554 0.123 0.000 2.665 97 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 97 T C 1.854 176.607 174.700 0.088 0.000 1.035 97 T CA 1.499 63.680 62.100 0.134 0.000 1.151 97 T CB -0.234 68.757 68.868 0.205 0.000 0.862 97 T HN 0.194 nan 8.240 nan 0.000 0.438 98 I N 1.177 121.789 120.570 0.069 0.000 2.226 98 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 98 I C 2.853 179.007 176.117 0.062 0.000 1.100 98 I CA 1.728 63.056 61.300 0.046 0.000 1.374 98 I CB -0.419 37.602 38.000 0.034 0.000 1.057 98 I HN 0.470 nan 8.210 nan 0.000 0.413 99 E N 1.502 121.742 120.200 0.067 0.000 2.152 99 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 99 E C 2.236 178.895 176.600 0.099 0.000 0.983 99 E CA 1.022 57.466 56.400 0.074 0.000 0.818 99 E CB -0.255 29.480 29.700 0.058 0.000 0.758 99 E HN 0.488 nan 8.360 nan 0.000 0.467 100 L N 1.055 122.334 121.223 0.095 0.000 2.109 100 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 100 L C 2.626 179.585 176.870 0.149 0.000 1.086 100 L CA 1.145 56.055 54.840 0.116 0.000 0.760 100 L CB -0.241 41.881 42.059 0.105 0.000 0.910 100 L HN 0.146 nan 8.230 nan 0.000 0.437 101 S N -0.574 115.192 115.700 0.110 0.000 2.368 101 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 101 S C 1.924 176.574 174.600 0.083 0.000 1.029 101 S CA 1.101 59.355 58.200 0.089 0.000 0.988 101 S CB -0.201 63.033 63.200 0.056 0.000 0.838 101 S HN 0.453 nan 8.310 nan 0.000 0.462 102 Q N 0.176 120.025 119.800 0.083 0.000 2.079 102 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 102 Q C 2.153 178.200 176.000 0.078 0.000 0.974 102 Q CA 1.172 57.016 55.803 0.067 0.000 0.840 102 Q CB -0.340 28.434 28.738 0.059 0.000 0.898 102 Q HN 0.653 nan 8.270 nan 0.000 0.430 103 H N 0.639 119.730 119.070 0.035 0.000 2.352 103 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 103 H C 1.822 177.173 175.328 0.037 0.000 1.097 103 H CA 1.619 57.688 56.048 0.036 0.000 1.311 103 H CB 0.177 29.964 29.762 0.042 0.000 1.377 103 H HN 0.251 nan 8.280 nan 0.000 0.504 104 A N 0.803 123.690 122.820 0.111 0.000 1.902 104 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 104 A C 2.523 180.094 177.584 -0.022 0.000 1.181 104 A CA 1.810 53.883 52.037 0.061 0.000 0.623 104 A CB -0.760 18.309 19.000 0.116 0.000 0.818 104 A HN 0.639 nan 8.150 nan 0.000 0.443 105 Q N -0.598 119.197 119.800 -0.009 0.000 2.020 105 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 105 Q C 2.362 178.332 176.000 -0.050 0.000 0.982 105 Q CA 1.912 57.707 55.803 -0.013 0.000 0.838 105 Q CB -0.313 28.428 28.738 0.004 0.000 0.899 105 Q HN 0.761 nan 8.270 nan 0.000 0.423 106 Q N -0.071 119.681 119.800 -0.080 0.000 2.181 106 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 106 Q C 1.600 177.512 176.000 -0.145 0.000 0.980 106 Q CA 1.694 57.438 55.803 -0.099 0.000 0.862 106 Q CB -0.239 28.442 28.738 -0.094 0.000 0.905 106 Q HN 0.467 nan 8.270 nan 0.000 0.429 107 A N -0.137 122.536 122.820 -0.246 0.000 2.167 107 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 107 A C 1.570 179.093 177.584 -0.103 0.000 1.151 107 A CA 1.199 53.104 52.037 -0.220 0.000 0.735 107 A CB -0.325 18.472 19.000 -0.339 0.000 0.802 107 A HN 0.738 nan 8.150 nan 0.000 0.467 108 G N -2.493 106.267 108.800 -0.068 0.000 2.154 108 G HA2 0.192 4.152 3.960 -0.000 0.000 0.186 108 G HA3 0.192 4.152 3.960 -0.000 0.000 0.186 108 G C 0.371 175.273 174.900 0.003 0.000 1.000 108 G CA 0.116 45.199 45.100 -0.029 0.000 0.664 108 G HN 1.455 nan 8.290 nan 0.000 0.513 109 A N 0.139 122.968 122.820 0.014 0.000 2.466 109 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 109 A C 1.146 178.775 177.584 0.074 0.000 1.074 109 A CA 0.849 52.921 52.037 0.058 0.000 0.774 109 A CB 0.312 19.353 19.000 0.069 0.000 1.015 109 A HN 0.214 nan 8.150 nan 0.000 0.498 110 D N 0.410 120.883 120.400 0.121 0.000 2.333 110 D HA 0.247 4.887 4.640 -0.000 0.000 0.208 110 D C 0.795 177.248 176.300 0.255 0.000 0.984 110 D CA 1.523 55.638 54.000 0.191 0.000 0.873 110 D CB 0.479 41.438 40.800 0.265 0.000 0.935 110 D HN 0.755 nan 8.370 nan 0.000 0.521 111 G N 0.678 109.524 108.800 0.076 0.000 2.523 111 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 111 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 111 G C -1.537 173.280 174.900 -0.139 0.000 1.450 111 G CA -0.845 44.213 45.100 -0.071 0.000 0.790 111 G HN 0.082 nan 8.290 nan 0.000 0.496 112 I N -2.069 118.416 120.570 -0.142 0.000 2.740 112 I HA 0.883 5.053 4.170 -0.000 0.000 0.303 112 I C -0.949 175.069 176.117 -0.165 0.000 1.044 112 I CA -1.432 59.816 61.300 -0.088 0.000 1.064 112 I CB 2.380 40.380 38.000 0.000 0.000 1.249 112 I HN 0.289 nan 8.210 nan 0.000 0.433 113 V N 5.070 124.918 119.914 -0.111 0.000 2.487 113 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 113 V C -0.287 175.849 176.094 0.071 0.000 1.028 113 V CA -0.587 61.615 62.300 -0.163 0.000 0.860 113 V CB 1.775 33.294 31.823 -0.506 0.000 0.991 113 V HN 0.583 nan 8.190 nan 0.000 0.427 114 V N 6.303 126.300 119.914 0.138 0.000 2.409 114 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 114 V C -0.068 176.297 176.094 0.452 0.000 1.017 114 V CA -0.419 62.053 62.300 0.286 0.000 0.841 114 V CB 1.680 33.688 31.823 0.309 0.000 1.003 114 V HN 0.791 nan 8.190 nan 0.000 0.426 115 I N 4.984 125.787 120.570 0.389 0.000 2.720 115 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 115 I C 0.623 177.028 176.117 0.481 0.000 1.090 115 I CA -0.206 61.304 61.300 0.349 0.000 1.384 115 I CB 0.973 39.003 38.000 0.051 0.000 1.420 115 I HN 0.855 nan 8.210 nan 0.000 0.575 116 N N 6.513 125.503 118.700 0.483 0.000 2.482 116 N HA 0.208 4.948 4.740 -0.000 0.000 0.260 116 N C -2.720 172.835 175.510 0.076 0.000 1.236 116 N CA -1.438 51.770 53.050 0.263 0.000 0.938 116 N CB -0.413 38.258 38.487 0.307 0.000 1.128 116 N HN 0.231 nan 8.380 nan 0.000 0.448 117 P HA -0.015 nan 4.420 nan 0.000 0.265 117 P C -0.487 176.722 177.300 -0.151 0.000 1.193 117 P CA 0.290 63.181 63.100 -0.349 0.000 0.765 117 P CB -0.146 31.272 31.700 -0.470 0.000 0.823 118 Y N 0.812 121.124 120.300 0.020 0.000 2.588 118 Y HA 0.369 4.919 4.550 -0.000 0.000 0.247 118 Y C 0.922 176.852 175.900 0.050 0.000 1.157 118 Y CA -0.535 57.578 58.100 0.022 0.000 1.215 118 Y CB -0.854 37.611 38.460 0.010 0.000 1.245 118 Y HN 0.217 nan 8.280 nan 0.000 0.534 119 Y N 0.094 120.297 120.300 -0.161 0.000 2.483 119 Y HA 0.272 4.822 4.550 -0.000 0.000 0.243 119 Y C 0.121 175.921 175.900 -0.166 0.000 1.024 119 Y CA -0.689 57.309 58.100 -0.170 0.000 1.091 119 Y CB -0.582 37.725 38.460 -0.255 0.000 1.034 119 Y HN 0.011 nan 8.280 nan 0.000 0.475 120 W N 3.881 125.031 121.300 -0.249 0.000 2.347 120 W HA 0.136 4.796 4.660 -0.000 0.000 0.333 120 W C -0.127 176.296 176.519 -0.159 0.000 1.383 120 W CA -0.480 56.722 57.345 -0.238 0.000 1.283 120 W CB 0.336 29.711 29.460 -0.142 0.000 1.253 120 W HN -0.007 nan 8.180 nan 0.000 0.563 121 K N 4.804 125.276 120.400 0.119 0.000 2.219 121 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 121 K C -0.066 176.576 176.600 0.072 0.000 1.104 121 K CA -0.507 55.823 56.287 0.071 0.000 0.925 121 K CB -0.706 31.824 32.500 0.050 0.000 1.261 121 K HN 0.395 nan 8.250 nan 0.000 0.445 122 V N -0.067 119.863 119.914 0.027 0.000 3.003 122 V HA 0.265 4.385 4.120 -0.000 0.000 0.305 122 V C 0.785 176.875 176.094 -0.005 0.000 1.078 122 V CA -0.896 61.393 62.300 -0.019 0.000 1.083 122 V CB 0.918 32.693 31.823 -0.080 0.000 1.039 122 V HN 0.742 nan 8.190 nan 0.000 0.481 123 S N 1.242 116.928 115.700 -0.022 0.000 2.560 123 S HA -0.006 4.464 4.470 -0.000 0.000 0.276 123 S C 1.004 175.615 174.600 0.018 0.000 1.350 123 S CA 0.770 58.968 58.200 -0.003 0.000 1.024 123 S CB 0.282 63.470 63.200 -0.020 0.000 0.864 123 S HN 1.037 nan 8.310 nan 0.000 0.536 124 E N 1.489 121.710 120.200 0.034 0.000 2.118 124 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 124 E C 2.176 178.810 176.600 0.057 0.000 0.992 124 E CA 1.181 57.615 56.400 0.056 0.000 0.804 124 E CB -0.592 29.142 29.700 0.056 0.000 0.741 124 E HN 0.846 nan 8.360 nan 0.000 0.458 125 A N 1.165 124.006 122.820 0.035 0.000 1.883 125 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 125 A C 1.859 179.462 177.584 0.033 0.000 1.186 125 A CA 1.946 54.002 52.037 0.032 0.000 0.624 125 A CB -0.856 18.152 19.000 0.014 0.000 0.822 125 A HN 0.375 nan 8.150 nan 0.000 0.444 126 N N -0.872 117.836 118.700 0.012 0.000 2.244 126 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 126 N C 1.596 177.124 175.510 0.029 0.000 1.016 126 N CA 1.051 54.102 53.050 0.002 0.000 0.866 126 N CB -0.136 38.324 38.487 -0.046 0.000 0.980 126 N HN 0.411 nan 8.380 nan 0.000 0.430 127 L N 1.022 122.272 121.223 0.044 0.000 2.044 127 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 127 L C 1.738 178.714 176.870 0.176 0.000 1.075 127 L CA 1.222 56.103 54.840 0.069 0.000 0.747 127 L CB -0.326 41.800 42.059 0.112 0.000 0.903 127 L HN 0.150 nan 8.230 nan 0.000 0.435 128 I N -1.069 119.611 120.570 0.183 0.000 2.099 128 I HA -0.399 3.771 4.170 -0.000 0.000 0.239 128 I C 2.795 179.008 176.117 0.160 0.000 1.066 128 I CA 1.402 62.822 61.300 0.199 0.000 1.324 128 I CB -0.450 37.628 38.000 0.131 0.000 1.037 128 I HN 0.104 nan 8.210 nan 0.000 0.401 129 R N -0.373 120.191 120.500 0.106 0.000 2.103 129 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 129 R C 2.132 178.484 176.300 0.086 0.000 1.142 129 R CA 1.961 58.109 56.100 0.080 0.000 0.960 129 R CB -1.515 28.819 30.300 0.057 0.000 0.858 129 R HN 0.598 nan 8.270 nan 0.000 0.439 130 Y N 0.110 120.374 120.300 -0.059 0.000 2.097 130 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 130 Y C 1.916 177.764 175.900 -0.086 0.000 1.152 130 Y CA 1.779 59.796 58.100 -0.138 0.000 1.136 130 Y CB -0.632 37.648 38.460 -0.300 0.000 0.975 130 Y HN 0.164 nan 8.280 nan 0.000 0.498 131 F N 0.908 120.817 119.950 -0.068 0.000 2.234 131 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 131 F C 2.317 178.044 175.800 -0.122 0.000 1.087 131 F CA 1.615 59.518 58.000 -0.162 0.000 1.340 131 F CB -0.765 38.241 39.000 0.010 0.000 1.031 131 F HN 0.150 nan 8.300 nan 0.000 0.500 132 E N -0.116 120.154 120.200 0.118 0.000 2.038 132 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 132 E C 2.175 178.777 176.600 0.003 0.000 1.000 132 E CA 1.610 58.043 56.400 0.055 0.000 0.803 132 E CB -0.312 29.422 29.700 0.058 0.000 0.750 132 E HN 0.507 nan 8.360 nan 0.000 0.448 133 Q N 0.178 119.960 119.800 -0.030 0.000 2.061 133 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 133 Q C 2.374 178.325 176.000 -0.081 0.000 0.984 133 Q CA 1.511 57.285 55.803 -0.047 0.000 0.846 133 Q CB -0.040 28.674 28.738 -0.041 0.000 0.902 133 Q HN 0.148 nan 8.270 nan 0.000 0.421 134 V N 0.766 120.573 119.914 -0.177 0.000 2.343 134 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 134 V C 2.224 178.286 176.094 -0.054 0.000 1.051 134 V CA 1.781 63.988 62.300 -0.156 0.000 1.036 134 V CB -0.970 30.684 31.823 -0.283 0.000 0.654 134 V HN 0.414 nan 8.190 nan 0.000 0.451 135 A N -0.182 122.623 122.820 -0.024 0.000 1.972 135 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 135 A C 1.860 179.445 177.584 0.002 0.000 1.169 135 A CA 1.945 53.984 52.037 0.003 0.000 0.635 135 A CB -0.502 18.510 19.000 0.020 0.000 0.810 135 A HN 0.551 nan 8.150 nan 0.000 0.446 136 D N -0.392 120.007 120.400 -0.002 0.000 2.355 136 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 136 D C 2.092 178.394 176.300 0.003 0.000 1.004 136 D CA 1.175 55.177 54.000 0.004 0.000 0.880 136 D CB -0.055 40.748 40.800 0.005 0.000 0.911 136 D HN 0.596 nan 8.370 nan 0.000 0.528 137 S N -0.360 115.339 115.700 -0.001 0.000 2.496 137 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 137 S C 0.861 175.468 174.600 0.011 0.000 0.996 137 S CA -0.052 58.151 58.200 0.005 0.000 0.927 137 S CB -0.178 63.023 63.200 0.002 0.000 0.774 137 S HN 0.065 nan 8.310 nan 0.000 0.524 138 V N -1.477 118.443 119.914 0.011 0.000 3.102 138 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 138 V C 0.448 176.550 176.094 0.014 0.000 1.135 138 V CA -0.234 62.075 62.300 0.014 0.000 1.022 138 V CB 1.377 33.210 31.823 0.018 0.000 1.056 138 V HN 0.241 nan 8.190 nan 0.000 0.436 139 T N -0.756 113.807 114.554 0.015 0.000 3.129 139 T HA 0.459 4.809 4.350 -0.000 0.000 0.267 139 T C 0.289 175.001 174.700 0.020 0.000 1.018 139 T CA -0.088 62.021 62.100 0.015 0.000 0.903 139 T CB -0.536 68.338 68.868 0.011 0.000 1.067 139 T HN 0.499 nan 8.240 nan 0.000 0.549 140 L N 1.659 122.898 121.223 0.026 0.000 2.421 140 L HA 0.448 4.788 4.340 -0.000 0.000 0.263 140 L C -2.192 174.706 176.870 0.045 0.000 1.122 140 L CA -2.768 52.097 54.840 0.041 0.000 0.804 140 L CB 0.440 42.524 42.059 0.042 0.000 1.150 140 L HN -0.078 nan 8.230 nan 0.000 0.457 141 P HA -0.010 nan 4.420 nan 0.000 0.263 141 P C -0.640 176.675 177.300 0.024 0.000 1.175 141 P CA 0.206 63.369 63.100 0.105 0.000 0.761 141 P CB 0.524 32.418 31.700 0.324 0.000 0.794 145 Y N 2.008 122.295 120.300 -0.022 0.000 2.363 145 Y HA 0.422 4.972 4.550 -0.000 0.000 0.325 145 Y C -0.688 175.279 175.900 0.111 0.000 0.984 145 Y CA -0.767 57.345 58.100 0.021 0.000 1.248 145 Y CB 1.628 40.123 38.460 0.059 0.000 1.116 145 Y HN 0.681 nan 8.280 nan 0.000 0.470 146 N N 5.044 123.981 118.700 0.394 0.000 2.426 146 N HA 0.222 4.962 4.740 -0.000 0.000 0.275 146 N C -1.635 174.046 175.510 0.285 0.000 1.019 146 N CA -0.143 53.066 53.050 0.265 0.000 0.941 146 N CB 0.592 39.184 38.487 0.176 0.000 1.123 146 N HN 0.538 nan 8.380 nan 0.000 0.486 147 F N 6.831 126.795 119.950 0.022 0.000 2.766 147 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 147 F C -2.084 173.708 175.800 -0.014 0.000 1.434 147 F CA -2.148 55.839 58.000 -0.022 0.000 1.139 147 F CB 1.156 40.066 39.000 -0.150 0.000 1.816 147 F HN 0.468 nan 8.300 nan 0.000 0.600 148 P HA -0.053 nan 4.420 nan 0.000 0.226 148 P C 1.428 178.774 177.300 0.077 0.000 1.153 148 P CA 1.159 64.331 63.100 0.120 0.000 0.777 148 P CB 0.187 31.931 31.700 0.073 0.000 0.794 149 A N 0.123 123.023 122.820 0.132 0.000 1.978 149 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 149 A C 2.260 179.758 177.584 -0.142 0.000 1.170 149 A CA 1.337 53.400 52.037 0.044 0.000 0.636 149 A CB -1.274 17.841 19.000 0.192 0.000 0.810 149 A HN 0.184 nan 8.150 nan 0.000 0.448 150 L N -1.228 119.775 121.223 -0.368 0.000 2.316 150 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 150 L C 2.811 179.552 176.870 -0.215 0.000 1.070 150 L CA 1.416 55.990 54.840 -0.443 0.000 0.820 150 L CB -0.633 40.909 42.059 -0.862 0.000 0.992 150 L HN 0.567 nan 8.230 nan 0.000 0.466 151 T N -3.232 111.255 114.554 -0.112 0.000 3.014 151 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 151 T C 1.589 176.322 174.700 0.054 0.000 1.078 151 T CA 0.737 62.866 62.100 0.048 0.000 1.135 151 T CB 0.054 68.992 68.868 0.116 0.000 0.895 151 T HN 0.431 nan 8.240 nan 0.000 0.480 152 G N 0.918 109.732 108.800 0.023 0.000 2.168 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 152 G C -0.141 174.786 174.900 0.045 0.000 0.997 152 G CA 0.451 45.566 45.100 0.024 0.000 0.708 152 G HN 0.919 nan 8.290 nan 0.000 0.520 153 Q N 0.010 119.852 119.800 0.070 0.000 2.309 153 Q HA 0.406 4.746 4.340 -0.000 0.000 0.254 153 Q C -1.496 174.572 176.000 0.114 0.000 0.938 153 Q CA -0.743 55.113 55.803 0.088 0.000 0.789 153 Q CB 1.133 29.927 28.738 0.093 0.000 1.313 153 Q HN 0.233 nan 8.270 nan 0.000 0.438 154 D N 3.007 123.474 120.400 0.110 0.000 2.390 154 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 154 D C -0.514 175.888 176.300 0.170 0.000 1.144 154 D CA -0.029 54.048 54.000 0.129 0.000 0.880 154 D CB 0.756 41.635 40.800 0.131 0.000 1.182 154 D HN 0.490 nan 8.370 nan 0.000 0.451 155 L N 4.472 125.811 121.223 0.194 0.000 2.312 155 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 155 L C 0.900 177.900 176.870 0.217 0.000 1.091 155 L CA -0.713 54.246 54.840 0.197 0.000 0.846 155 L CB -0.087 42.081 42.059 0.180 0.000 1.219 155 L HN 0.498 nan 8.230 nan 0.000 0.439 156 T N 0.012 114.665 114.554 0.166 0.000 2.900 156 T HA 0.137 4.487 4.350 -0.000 0.000 0.307 156 T C -1.658 173.057 174.700 0.025 0.000 1.065 156 T CA -1.365 60.804 62.100 0.114 0.000 1.105 156 T CB 1.063 69.974 68.868 0.072 0.000 0.979 156 T HN 0.262 nan 8.240 nan 0.000 0.544 157 P HA -0.119 nan 4.420 nan 0.000 0.216 157 P C 1.745 179.005 177.300 -0.068 0.000 1.153 157 P CA 1.724 64.768 63.100 -0.093 0.000 0.858 157 P CB -0.306 31.315 31.700 -0.132 0.000 0.789 158 A N -0.677 122.119 122.820 -0.039 0.000 1.865 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.222 179.798 177.584 -0.014 0.000 1.191 158 A CA 1.886 53.909 52.037 -0.024 0.000 0.623 158 A CB -1.722 17.274 19.000 -0.006 0.000 0.826 158 A HN 0.192 nan 8.150 nan 0.000 0.444 159 L N -0.133 121.096 121.223 0.010 0.000 2.012 159 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 159 L C 2.407 179.273 176.870 -0.007 0.000 1.073 159 L CA 2.020 56.877 54.840 0.029 0.000 0.748 159 L CB -0.376 41.728 42.059 0.075 0.000 0.891 159 L HN 0.174 nan 8.230 nan 0.000 0.431 160 V N 0.160 120.052 119.914 -0.038 0.000 2.287 160 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 160 V C 2.734 178.705 176.094 -0.205 0.000 1.053 160 V CA 2.148 64.381 62.300 -0.111 0.000 1.027 160 V CB -0.901 30.860 31.823 -0.103 0.000 0.646 160 V HN 0.506 nan 8.190 nan 0.000 0.447 161 K N 0.096 120.387 120.400 -0.182 0.000 2.063 161 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 161 K C 2.168 178.733 176.600 -0.059 0.000 1.048 161 K CA 2.234 58.435 56.287 -0.144 0.000 0.928 161 K CB -0.570 31.880 32.500 -0.083 0.000 0.713 161 K HN 0.544 nan 8.250 nan 0.000 0.442 162 T N 2.251 116.787 114.554 -0.031 0.000 2.720 162 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 162 T C 1.972 176.669 174.700 -0.004 0.000 1.037 162 T CA 1.400 63.502 62.100 0.002 0.000 1.144 162 T CB -0.122 68.758 68.868 0.019 0.000 0.864 162 T HN 0.177 nan 8.240 nan 0.000 0.444 163 L N 0.569 121.776 121.223 -0.027 0.000 2.056 163 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 163 L C 3.033 179.864 176.870 -0.064 0.000 1.078 163 L CA 1.104 55.929 54.840 -0.025 0.000 0.749 163 L CB -0.626 41.407 42.059 -0.043 0.000 0.901 163 L HN 0.233 nan 8.230 nan 0.000 0.433 164 A N -0.154 122.571 122.820 -0.160 0.000 1.933 164 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 164 A C 1.893 179.290 177.584 -0.311 0.000 1.175 164 A CA 1.946 53.788 52.037 -0.325 0.000 0.628 164 A CB -0.519 18.058 19.000 -0.705 0.000 0.814 164 A HN 0.340 nan 8.150 nan 0.000 0.444 165 D N -0.619 119.745 120.400 -0.059 0.000 2.149 165 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 165 D C 2.233 178.562 176.300 0.048 0.000 0.990 165 D CA 1.641 55.705 54.000 0.107 0.000 0.839 165 D CB -0.270 40.598 40.800 0.113 0.000 0.948 165 D HN 0.431 nan 8.370 nan 0.000 0.460 166 S N -0.780 114.931 115.700 0.017 0.000 2.377 166 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 166 S C 0.613 175.226 174.600 0.021 0.000 1.030 166 S CA 0.484 58.700 58.200 0.026 0.000 0.970 166 S CB 0.225 63.444 63.200 0.032 0.000 0.830 166 S HN -0.031 nan 8.310 nan 0.000 0.473 167 R N 1.285 121.790 120.500 0.007 0.000 2.532 167 R HA 0.309 4.649 4.340 -0.000 0.000 0.297 167 R C 0.707 177.007 176.300 0.000 0.000 0.984 167 R CA 0.183 56.289 56.100 0.011 0.000 0.884 167 R CB 1.245 31.555 30.300 0.017 0.000 1.182 167 R HN 0.387 nan 8.270 nan 0.000 0.442 168 S N 0.974 116.682 115.700 0.012 0.000 2.481 168 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 168 S C 1.056 175.666 174.600 0.017 0.000 0.996 168 S CA 0.849 59.059 58.200 0.017 0.000 0.942 168 S CB -0.084 63.135 63.200 0.032 0.000 0.768 168 S HN 0.665 nan 8.310 nan 0.000 0.520 169 N N 1.507 120.215 118.700 0.014 0.000 2.336 169 N HA 0.095 4.835 4.740 -0.000 0.000 0.189 169 N C 0.078 175.592 175.510 0.006 0.000 1.113 169 N CA -0.131 52.927 53.050 0.015 0.000 0.858 169 N CB -0.457 38.040 38.487 0.017 0.000 0.970 169 N HN 0.477 nan 8.380 nan 0.000 0.471 170 I N 1.837 122.411 120.570 0.007 0.000 2.294 170 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 170 I C 0.318 176.471 176.117 0.058 0.000 1.098 170 I CA -0.463 60.844 61.300 0.012 0.000 1.277 170 I CB 0.324 38.333 38.000 0.015 0.000 1.434 170 I HN 0.033 nan 8.210 nan 0.000 0.498 171 I N 2.129 122.653 120.570 -0.078 0.000 4.310 171 I HA 0.646 4.816 4.170 -0.000 0.000 0.328 171 I C 0.468 176.118 176.117 -0.778 0.000 1.406 171 I CA -0.331 60.852 61.300 -0.195 0.000 1.174 171 I CB 0.387 38.348 38.000 -0.065 0.000 1.279 171 I HN 0.405 nan 8.210 nan 0.000 0.471 172 G N 0.519 108.663 108.800 -1.094 0.000 2.430 172 G HA2 0.675 4.635 3.960 -0.000 0.000 0.300 172 G HA3 0.675 4.635 3.960 -0.000 0.000 0.300 172 G C -2.180 172.271 174.900 -0.747 0.000 1.330 172 G CA -0.543 43.718 45.100 -1.397 0.000 0.813 172 G HN 0.197 nan 8.290 nan 0.000 0.487 173 I N -0.365 119.952 120.570 -0.421 0.000 2.722 173 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 173 I C -0.898 175.121 176.117 -0.165 0.000 1.267 173 I CA -0.911 60.309 61.300 -0.133 0.000 1.036 173 I CB 2.182 40.267 38.000 0.141 0.000 1.281 173 I HN 0.464 nan 8.210 nan 0.000 0.423 174 K N 5.438 125.710 120.400 -0.212 0.000 2.263 174 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 174 K C -1.118 175.409 176.600 -0.122 0.000 1.089 174 K CA -0.345 55.778 56.287 -0.274 0.000 0.907 174 K CB 0.510 32.663 32.500 -0.578 0.000 1.148 174 K HN 0.463 nan 8.250 nan 0.000 0.470 175 D N 3.389 123.734 120.400 -0.093 0.000 2.443 175 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 175 D C -1.087 175.114 176.300 -0.166 0.000 1.097 175 D CA -0.226 53.755 54.000 -0.032 0.000 0.865 175 D CB 0.962 41.805 40.800 0.072 0.000 1.034 175 D HN 0.317 nan 8.370 nan 0.000 0.511 176 T N 5.062 119.474 114.554 -0.237 0.000 2.910 176 T HA 0.486 4.836 4.350 -0.000 0.000 0.323 176 T C 0.116 174.568 174.700 -0.412 0.000 1.091 176 T CA -0.509 61.233 62.100 -0.598 0.000 0.960 176 T CB -0.102 68.180 68.868 -0.977 0.000 1.024 176 T HN 0.419 nan 8.240 nan 0.000 0.509 177 I N 1.926 122.324 120.570 -0.287 0.000 2.785 177 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 177 I C -1.620 174.588 176.117 0.152 0.000 1.446 177 I CA -0.738 60.584 61.300 0.037 0.000 1.028 177 I CB 2.412 40.330 38.000 -0.137 0.000 1.349 177 I HN 0.272 nan 8.210 nan 0.000 0.438 178 D N 5.010 125.571 120.400 0.268 0.000 2.563 178 D HA 0.304 4.944 4.640 -0.000 0.000 0.222 178 D C -1.049 175.321 176.300 0.115 0.000 1.145 178 D CA 0.532 54.646 54.000 0.189 0.000 1.001 178 D CB 0.328 41.238 40.800 0.184 0.000 1.049 178 D HN 0.388 nan 8.370 nan 0.000 0.515 179 S N 2.041 117.718 115.700 -0.038 0.000 2.706 179 S HA 0.171 4.641 4.470 -0.000 0.000 0.270 179 S C 0.948 175.609 174.600 0.102 0.000 1.163 179 S CA -0.736 57.519 58.200 0.092 0.000 1.042 179 S CB 0.933 64.201 63.200 0.113 0.000 1.079 179 S HN -0.013 nan 8.310 nan 0.000 0.474 180 V N 4.830 124.869 119.914 0.207 0.000 2.407 180 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 180 V C 2.830 179.001 176.094 0.130 0.000 1.055 180 V CA 2.529 64.942 62.300 0.190 0.000 1.049 180 V CB -1.192 30.736 31.823 0.175 0.000 0.662 180 V HN 0.929 nan 8.190 nan 0.000 0.455 181 A N -1.173 121.719 122.820 0.121 0.000 1.898 181 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 181 A C 2.262 179.896 177.584 0.084 0.000 1.181 181 A CA 1.769 53.861 52.037 0.092 0.000 0.620 181 A CB -0.824 18.226 19.000 0.083 0.000 0.819 181 A HN 0.653 nan 8.150 nan 0.000 0.442 182 H N -0.028 119.068 119.070 0.043 0.000 2.321 182 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 182 H C 1.985 177.332 175.328 0.032 0.000 1.087 182 H CA 1.972 58.041 56.048 0.035 0.000 1.319 182 H CB -0.118 29.661 29.762 0.029 0.000 1.379 182 H HN 0.420 nan 8.280 nan 0.000 0.501 183 L N 0.196 121.499 121.223 0.132 0.000 2.046 183 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 183 L C 3.004 179.904 176.870 0.049 0.000 1.077 183 L CA 1.397 56.284 54.840 0.079 0.000 0.747 183 L CB -0.394 41.703 42.059 0.063 0.000 0.896 183 L HN 0.179 nan 8.230 nan 0.000 0.432 184 R N -0.002 120.541 120.500 0.070 0.000 2.070 184 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 184 R C 1.702 178.104 176.300 0.169 0.000 1.137 184 R CA 1.266 57.438 56.100 0.120 0.000 0.945 184 R CB -0.137 30.245 30.300 0.138 0.000 0.845 184 R HN 0.297 nan 8.270 nan 0.000 0.430 188 H N 1.362 120.413 119.070 -0.032 0.000 2.265 188 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 188 H C 1.906 177.202 175.328 -0.054 0.000 1.084 188 H CA 2.573 58.598 56.048 -0.039 0.000 1.261 188 H CB -0.164 29.575 29.762 -0.038 0.000 1.360 188 H HN 0.321 nan 8.280 nan 0.000 0.487 189 T N 0.746 115.341 114.554 0.069 0.000 2.701 189 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 189 T C 2.467 177.130 174.700 -0.062 0.000 1.040 189 T CA 1.526 63.620 62.100 -0.010 0.000 1.147 189 T CB -0.460 68.383 68.868 -0.041 0.000 0.865 189 T HN 0.076 nan 8.240 nan 0.000 0.426 190 V N 1.421 121.270 119.914 -0.108 0.000 2.302 190 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 190 V C 2.344 178.370 176.094 -0.113 0.000 1.036 190 V CA 1.284 63.455 62.300 -0.215 0.000 1.020 190 V CB -0.510 30.992 31.823 -0.535 0.000 0.657 190 V HN 0.394 nan 8.190 nan 0.000 0.453 191 K N 0.820 121.197 120.400 -0.039 0.000 2.211 191 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 191 K C 2.226 178.799 176.600 -0.045 0.000 1.050 191 K CA 1.194 57.486 56.287 0.008 0.000 0.945 191 K CB -0.572 31.940 32.500 0.020 0.000 0.732 191 K HN 0.546 nan 8.250 nan 0.000 0.451 192 G N 1.494 110.261 108.800 -0.055 0.000 2.440 192 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 192 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 192 G C 1.549 176.386 174.900 -0.104 0.000 1.154 192 G CA 1.103 46.167 45.100 -0.060 0.000 0.767 192 G HN 0.381 nan 8.290 nan 0.000 0.552 193 A N -1.219 121.513 122.820 -0.147 0.000 2.044 193 A HA 0.247 4.567 4.320 -0.000 0.000 0.213 193 A C 0.913 178.179 177.584 -0.531 0.000 1.169 193 A CA 0.258 52.106 52.037 -0.315 0.000 0.724 193 A CB 0.086 18.887 19.000 -0.331 0.000 0.840 193 A HN 0.414 nan 8.150 nan 0.000 0.463 194 H N -1.017 118.013 119.070 -0.067 0.000 2.716 194 H HA 0.221 4.777 4.556 -0.000 0.000 0.260 194 H C -2.328 172.989 175.328 -0.020 0.000 1.280 194 H CA -1.554 54.483 56.048 -0.018 0.000 1.506 194 H CB 0.992 30.768 29.762 0.024 0.000 1.514 194 H HN 0.165 nan 8.280 nan 0.000 0.502 195 P HA -0.131 nan 4.420 nan 0.000 0.221 195 P C 0.611 177.740 177.300 -0.285 0.000 1.145 195 P CA 1.478 64.449 63.100 -0.215 0.000 0.795 195 P CB 0.176 31.658 31.700 -0.363 0.000 0.775 196 H N -3.535 115.607 119.070 0.121 0.000 2.520 196 H HA 0.210 4.766 4.556 -0.000 0.000 0.284 196 H C 0.150 175.545 175.328 0.112 0.000 1.037 196 H CA -0.718 55.383 56.048 0.088 0.000 1.168 196 H CB -0.485 29.304 29.762 0.045 0.000 1.497 196 H HN 0.080 nan 8.280 nan 0.000 0.547 197 F N 2.185 122.186 119.950 0.084 0.000 2.495 197 F HA 0.099 4.626 4.527 -0.000 0.000 0.365 197 F C 0.707 176.522 175.800 0.026 0.000 1.090 197 F CA -0.182 57.843 58.000 0.042 0.000 1.235 197 F CB 0.795 39.812 39.000 0.028 0.000 1.119 197 F HN -0.101 nan 8.300 nan 0.000 0.562 198 T N 6.163 120.490 114.554 -0.378 0.000 2.771 198 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 198 T C -1.014 173.555 174.700 -0.218 0.000 0.954 198 T CA -0.593 61.382 62.100 -0.209 0.000 1.045 198 T CB 0.304 69.082 68.868 -0.150 0.000 0.917 198 T HN 0.395 nan 8.240 nan 0.000 0.484 199 V N 7.189 127.081 119.914 -0.036 0.000 2.350 199 V HA 0.473 4.593 4.120 -0.000 0.000 0.285 199 V C -0.761 175.307 176.094 -0.043 0.000 1.014 199 V CA -0.919 61.382 62.300 0.002 0.000 0.831 199 V CB 1.097 32.970 31.823 0.083 0.000 1.000 199 V HN 0.681 nan 8.190 nan 0.000 0.433 200 L N 5.112 126.284 121.223 -0.086 0.000 2.329 200 L HA 0.599 4.939 4.340 -0.000 0.000 0.279 200 L C 0.358 177.170 176.870 -0.097 0.000 1.014 200 L CA -0.353 54.428 54.840 -0.098 0.000 0.814 200 L CB 1.339 43.309 42.059 -0.148 0.000 1.257 200 L HN 0.897 nan 8.230 nan 0.000 0.424 201 C N -0.300 118.959 119.300 -0.069 0.000 2.459 201 C HA 0.750 5.210 4.460 -0.000 0.000 0.374 201 C C 1.380 176.294 174.990 -0.128 0.000 1.241 201 C CA -0.189 58.786 59.018 -0.070 0.000 2.352 201 C CB 0.614 28.364 27.740 0.017 0.000 2.490 201 C HN 0.971 nan 8.230 nan 0.000 0.583 202 G N -0.284 108.370 108.800 -0.242 0.000 2.986 202 G HA2 0.285 4.245 3.960 -0.000 0.000 0.213 202 G HA3 0.285 4.245 3.960 -0.000 0.000 0.213 202 G C -0.065 174.665 174.900 -0.284 0.000 1.156 202 G CA 0.285 45.172 45.100 -0.355 0.000 0.763 202 G HN 0.720 nan 8.290 nan 0.000 0.547 203 Y N 0.894 121.214 120.300 0.033 0.000 2.387 203 Y HA 0.325 4.874 4.550 -0.000 0.000 0.336 203 Y C 0.917 176.922 175.900 0.176 0.000 1.067 203 Y CA -2.131 56.054 58.100 0.141 0.000 1.114 203 Y CB 1.539 40.137 38.460 0.229 0.000 1.208 203 Y HN -0.054 nan 8.280 nan 0.000 0.458 204 D N 0.680 121.308 120.400 0.380 0.000 2.133 204 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 204 D C 0.896 177.329 176.300 0.222 0.000 0.997 204 D CA 1.914 56.062 54.000 0.245 0.000 0.840 204 D CB -0.073 40.861 40.800 0.224 0.000 0.947 204 D HN 0.701 nan 8.370 nan 0.000 0.452 205 D N -1.026 119.505 120.400 0.218 0.000 2.328 205 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 205 D C 1.088 177.396 176.300 0.014 0.000 1.066 205 D CA 0.386 54.450 54.000 0.107 0.000 0.861 205 D CB -0.522 40.268 40.800 -0.018 0.000 0.912 205 D HN 0.376 nan 8.370 nan 0.000 0.521 206 H N -0.496 118.702 119.070 0.212 0.000 2.893 206 H HA 0.156 4.712 4.556 -0.000 0.000 0.270 206 H C 1.687 177.061 175.328 0.077 0.000 1.095 206 H CA -0.281 55.858 56.048 0.153 0.000 1.186 206 H CB 0.977 30.829 29.762 0.151 0.000 1.562 206 H HN 0.057 nan 8.280 nan 0.000 0.536 207 L N 0.835 122.163 121.223 0.175 0.000 1.990 207 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 207 L C 2.170 179.025 176.870 -0.025 0.000 1.072 207 L CA 1.699 56.584 54.840 0.075 0.000 0.755 207 L CB -1.014 41.100 42.059 0.091 0.000 0.889 207 L HN 0.070 nan 8.230 nan 0.000 0.432 208 F N 0.730 120.542 119.950 -0.231 0.000 2.069 208 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 208 F C 2.309 177.846 175.800 -0.438 0.000 1.113 208 F CA 2.138 59.876 58.000 -0.438 0.000 1.214 208 F CB -0.582 37.931 39.000 -0.811 0.000 0.978 208 F HN 0.259 nan 8.300 nan 0.000 0.474 209 N N -0.172 118.375 118.700 -0.255 0.000 2.149 209 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 209 N C 1.830 177.199 175.510 -0.235 0.000 1.019 209 N CA 1.965 54.875 53.050 -0.234 0.000 0.857 209 N CB -0.977 37.507 38.487 -0.005 0.000 0.997 209 N HN 0.321 nan 8.380 nan 0.000 0.426 210 T N 1.570 116.033 114.554 -0.151 0.000 2.708 210 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 210 T C 2.081 176.642 174.700 -0.232 0.000 1.037 210 T CA 0.789 62.816 62.100 -0.122 0.000 1.146 210 T CB -0.312 68.526 68.868 -0.050 0.000 0.865 210 T HN 0.137 nan 8.240 nan 0.000 0.435 211 L N 0.212 121.200 121.223 -0.393 0.000 1.989 211 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 211 L C 2.399 178.856 176.870 -0.687 0.000 1.071 211 L CA 0.981 55.468 54.840 -0.588 0.000 0.749 211 L CB -0.637 40.818 42.059 -1.006 0.000 0.890 211 L HN 0.201 nan 8.230 nan 0.000 0.431 212 L N -0.880 119.800 121.223 -0.905 0.000 2.191 212 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 212 L C 2.098 178.811 176.870 -0.260 0.000 1.103 212 L CA 1.222 55.678 54.840 -0.640 0.000 0.769 212 L CB -0.580 41.060 42.059 -0.699 0.000 0.908 212 L HN 0.185 nan 8.230 nan 0.000 0.438 213 L N -0.657 120.432 121.223 -0.224 0.000 2.554 213 L HA 0.215 4.555 4.340 -0.000 0.000 0.226 213 L C 1.637 178.436 176.870 -0.117 0.000 1.137 213 L CA 1.189 55.955 54.840 -0.124 0.000 0.863 213 L CB -1.032 40.974 42.059 -0.089 0.000 0.985 213 L HN 0.450 nan 8.230 nan 0.000 0.451 214 G N -1.670 107.073 108.800 -0.094 0.000 2.144 214 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 214 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 214 G C 0.700 175.577 174.900 -0.039 0.000 0.988 214 G CA 0.034 45.105 45.100 -0.049 0.000 0.659 214 G HN 0.664 nan 8.290 nan 0.000 0.522 215 G N -1.013 107.753 108.800 -0.056 0.000 2.531 215 G HA2 0.546 4.506 3.960 -0.000 0.000 0.281 215 G HA3 0.546 4.506 3.960 -0.000 0.000 0.281 215 G C 0.285 175.172 174.900 -0.021 0.000 1.382 215 G CA 0.442 45.525 45.100 -0.030 0.000 1.045 215 G HN 0.098 nan 8.290 nan 0.000 0.533 216 D N -0.924 119.465 120.400 -0.018 0.000 2.474 216 D HA 0.307 4.947 4.640 -0.000 0.000 0.213 216 D C 1.088 177.381 176.300 -0.012 0.000 1.120 216 D CA 0.899 54.897 54.000 -0.002 0.000 0.836 216 D CB 1.782 42.580 40.800 -0.003 0.000 1.019 216 D HN 0.704 nan 8.370 nan 0.000 0.507 217 G N 0.819 109.599 108.800 -0.034 0.000 2.373 217 G HA2 0.430 4.390 3.960 -0.000 0.000 0.250 217 G HA3 0.430 4.390 3.960 -0.000 0.000 0.250 217 G C -1.788 173.089 174.900 -0.039 0.000 1.304 217 G CA -0.124 44.957 45.100 -0.031 0.000 0.948 217 G HN 0.317 nan 8.290 nan 0.000 0.474 218 A N -0.834 121.963 122.820 -0.039 0.000 2.549 218 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 218 A C -1.073 176.472 177.584 -0.065 0.000 1.061 218 A CA -0.478 51.534 52.037 -0.043 0.000 0.690 218 A CB 1.254 20.253 19.000 -0.001 0.000 1.287 218 A HN 1.131 nan 8.150 nan 0.000 0.402 219 I N 2.893 123.405 120.570 -0.097 0.000 2.428 219 I HA 0.408 4.578 4.170 -0.000 0.000 0.279 219 I C 0.169 176.248 176.117 -0.064 0.000 1.040 219 I CA -0.119 61.125 61.300 -0.093 0.000 1.171 219 I CB 1.152 39.051 38.000 -0.167 0.000 1.312 219 I HN 0.685 nan 8.210 nan 0.000 0.470 220 S N 3.439 119.127 115.700 -0.019 0.000 2.588 220 S HA 0.666 5.136 4.470 -0.000 0.000 0.275 220 S C 0.664 175.286 174.600 0.038 0.000 1.130 220 S CA -0.309 57.911 58.200 0.032 0.000 0.855 220 S CB 2.082 65.338 63.200 0.093 0.000 1.116 220 S HN 0.524 nan 8.310 nan 0.000 0.472 221 A N 1.996 124.874 122.820 0.097 0.000 1.940 221 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 221 A C 2.282 179.874 177.584 0.013 0.000 1.176 221 A CA 2.269 54.367 52.037 0.102 0.000 0.631 221 A CB -1.528 17.523 19.000 0.085 0.000 0.814 221 A HN 1.686 nan 8.150 nan 0.000 0.446 222 S N -0.432 115.217 115.700 -0.085 0.000 2.507 222 S HA 0.090 4.560 4.470 -0.000 0.000 0.235 222 S C 1.809 176.044 174.600 -0.608 0.000 0.988 222 S CA 1.081 58.835 58.200 -0.744 0.000 0.944 222 S CB -0.817 62.150 63.200 -0.389 0.000 0.762 222 S HN 0.676 nan 8.310 nan 0.000 0.526 223 G N 1.904 110.544 108.800 -0.266 0.000 2.470 223 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 223 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 223 G C 1.552 176.353 174.900 -0.165 0.000 1.121 223 G CA 0.606 45.599 45.100 -0.179 0.000 0.766 223 G HN 0.570 nan 8.290 nan 0.000 0.553 224 N N 0.367 118.969 118.700 -0.163 0.000 2.135 224 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 224 N C 1.856 177.395 175.510 0.048 0.000 1.027 224 N CA 1.507 54.550 53.050 -0.012 0.000 0.849 224 N CB -0.218 38.349 38.487 0.134 0.000 1.002 224 N HN 0.577 nan 8.380 nan 0.000 0.425 225 F N -1.545 118.450 119.950 0.075 0.000 2.717 225 F HA 0.621 5.148 4.527 -0.000 0.000 0.297 225 F C 0.838 176.674 175.800 0.059 0.000 1.113 225 F CA -0.514 57.528 58.000 0.070 0.000 1.319 225 F CB 0.221 39.273 39.000 0.087 0.000 1.097 225 F HN -0.152 nan 8.300 nan 0.000 0.595 226 A N 1.605 124.269 122.820 -0.260 0.000 2.992 226 A HA 0.436 4.756 4.320 -0.000 0.000 0.263 226 A C -1.805 175.694 177.584 -0.142 0.000 0.928 226 A CA -0.770 51.201 52.037 -0.110 0.000 1.061 226 A CB -0.500 18.457 19.000 -0.072 0.000 1.173 226 A HN 0.070 nan 8.150 nan 0.000 0.482 227 P HA -0.230 nan 4.420 nan 0.000 0.222 227 P C 1.385 178.629 177.300 -0.092 0.000 1.147 227 P CA 1.152 64.190 63.100 -0.102 0.000 0.790 227 P CB 0.152 31.813 31.700 -0.065 0.000 0.780 228 Q N 0.471 120.226 119.800 -0.075 0.000 2.226 228 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 228 Q C 1.892 177.775 176.000 -0.196 0.000 0.975 228 Q CA 1.455 57.199 55.803 -0.100 0.000 0.866 228 Q CB -1.825 26.885 28.738 -0.047 0.000 0.915 228 Q HN 0.131 nan 8.270 nan 0.000 0.440 229 V N 1.657 121.482 119.914 -0.149 0.000 2.270 229 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 229 V C 2.495 178.449 176.094 -0.234 0.000 1.043 229 V CA 1.993 64.185 62.300 -0.179 0.000 1.014 229 V CB -0.777 31.039 31.823 -0.012 0.000 0.645 229 V HN 0.354 nan 8.190 nan 0.000 0.447 230 S N -0.256 115.367 115.700 -0.129 0.000 2.355 230 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 230 S C 2.044 176.580 174.600 -0.106 0.000 1.031 230 S CA 1.365 59.518 58.200 -0.078 0.000 0.993 230 S CB -0.178 62.992 63.200 -0.051 0.000 0.859 230 S HN 0.335 nan 8.310 nan 0.000 0.453 231 V N 3.089 122.927 119.914 -0.128 0.000 2.287 231 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 231 V C 2.114 178.124 176.094 -0.141 0.000 1.053 231 V CA 1.685 63.923 62.300 -0.103 0.000 1.027 231 V CB -0.753 31.020 31.823 -0.084 0.000 0.646 231 V HN 0.421 nan 8.190 nan 0.000 0.447 232 N N -0.186 118.328 118.700 -0.309 0.000 2.188 232 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 232 N C 1.736 177.050 175.510 -0.328 0.000 1.018 232 N CA 1.149 53.935 53.050 -0.440 0.000 0.858 232 N CB -0.445 37.484 38.487 -0.930 0.000 0.989 232 N HN 0.444 nan 8.380 nan 0.000 0.426 233 L N 0.377 121.398 121.223 -0.338 0.000 1.989 233 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 233 L C 2.151 179.144 176.870 0.204 0.000 1.071 233 L CA 1.209 56.136 54.840 0.145 0.000 0.749 233 L CB -0.322 41.843 42.059 0.177 0.000 0.890 233 L HN 0.099 nan 8.230 nan 0.000 0.431 234 L N 0.171 121.462 121.223 0.113 0.000 2.046 234 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 234 L C 2.567 179.543 176.870 0.177 0.000 1.077 234 L CA 1.940 56.877 54.840 0.160 0.000 0.747 234 L CB -0.708 41.400 42.059 0.082 0.000 0.896 234 L HN 0.245 nan 8.230 nan 0.000 0.432 235 K N -0.716 119.744 120.400 0.100 0.000 2.032 235 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 235 K C 1.983 178.658 176.600 0.125 0.000 1.048 235 K CA 1.504 57.841 56.287 0.084 0.000 0.927 235 K CB -0.286 32.241 32.500 0.044 0.000 0.712 235 K HN 0.459 nan 8.250 nan 0.000 0.441 236 A N 1.495 124.431 122.820 0.193 0.000 1.933 236 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 236 A C 1.995 179.716 177.584 0.228 0.000 1.175 236 A CA 1.307 53.478 52.037 0.223 0.000 0.628 236 A CB -1.077 18.118 19.000 0.326 0.000 0.814 236 A HN 0.777 nan 8.150 nan 0.000 0.444 237 W N 0.966 122.329 121.300 0.104 0.000 2.355 237 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 237 W C 2.119 178.656 176.519 0.031 0.000 1.206 237 W CA 1.673 59.059 57.345 0.069 0.000 1.284 237 W CB -0.295 29.195 29.460 0.049 0.000 1.145 237 W HN 0.317 nan 8.180 nan 0.000 0.502 238 R N 0.114 120.559 120.500 -0.092 0.000 2.120 238 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 238 R C 1.503 177.698 176.300 -0.174 0.000 1.123 238 R CA 1.733 57.720 56.100 -0.189 0.000 0.975 238 R CB -0.580 29.702 30.300 -0.030 0.000 0.866 238 R HN 0.033 nan 8.270 nan 0.000 0.446 239 D N -0.625 119.726 120.400 -0.082 0.000 2.371 239 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 239 D C 1.125 177.370 176.300 -0.093 0.000 0.986 239 D CA 1.066 55.031 54.000 -0.059 0.000 0.899 239 D CB 0.114 40.916 40.800 0.004 0.000 0.902 239 D HN 0.456 nan 8.370 nan 0.000 0.530 240 G N 1.312 110.007 108.800 -0.175 0.000 2.155 240 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 240 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 240 G C 0.122 174.993 174.900 -0.049 0.000 0.983 240 G CA 0.210 45.202 45.100 -0.179 0.000 0.676 240 G HN 0.332 nan 8.290 nan 0.000 0.528 241 D N 0.648 121.063 120.400 0.024 0.000 2.522 241 D HA 0.468 5.108 4.640 -0.000 0.000 0.218 241 D C 1.629 178.027 176.300 0.164 0.000 1.149 241 D CA -0.119 53.929 54.000 0.080 0.000 0.981 241 D CB 0.621 41.470 40.800 0.083 0.000 1.041 241 D HN 0.061 nan 8.370 nan 0.000 0.518 242 V N 2.871 122.893 119.914 0.180 0.000 2.548 242 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 242 V C 2.488 178.745 176.094 0.271 0.000 1.055 242 V CA 1.658 64.148 62.300 0.318 0.000 1.065 242 V CB -0.509 31.506 31.823 0.321 0.000 0.681 242 V HN 0.553 nan 8.190 nan 0.000 0.462 243 A N 0.092 123.004 122.820 0.153 0.000 1.902 243 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 243 A C 2.335 179.938 177.584 0.032 0.000 1.181 243 A CA 2.178 54.263 52.037 0.080 0.000 0.623 243 A CB -0.450 18.575 19.000 0.042 0.000 0.818 243 A HN 0.508 nan 8.150 nan 0.000 0.443 244 K N -0.348 120.081 120.400 0.048 0.000 2.057 244 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 244 K C 2.156 178.772 176.600 0.027 0.000 1.049 244 K CA 1.173 57.447 56.287 -0.022 0.000 0.931 244 K CB -0.324 32.212 32.500 0.059 0.000 0.714 244 K HN 0.371 nan 8.250 nan 0.000 0.440 245 A N 0.972 123.942 122.820 0.251 0.000 1.902 245 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 245 A C 2.303 180.011 177.584 0.205 0.000 1.181 245 A CA 1.950 54.234 52.037 0.412 0.000 0.623 245 A CB -0.813 18.544 19.000 0.596 0.000 0.818 245 A HN 0.474 nan 8.150 nan 0.000 0.443 246 A N -0.625 122.204 122.820 0.015 0.000 1.969 246 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 246 A C 2.354 179.807 177.584 -0.219 0.000 1.169 246 A CA 1.729 53.552 52.037 -0.356 0.000 0.635 246 A CB -1.236 17.618 19.000 -0.244 0.000 0.810 246 A HN 0.695 nan 8.150 nan 0.000 0.445 247 G N -1.209 107.483 108.800 -0.179 0.000 2.421 247 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 247 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 247 G C 1.459 176.234 174.900 -0.209 0.000 1.171 247 G CA 1.168 46.127 45.100 -0.234 0.000 0.775 247 G HN 0.617 nan 8.290 nan 0.000 0.543 248 Y N -0.304 119.991 120.300 -0.009 0.000 2.224 248 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 248 Y C 2.732 178.631 175.900 -0.003 0.000 1.146 248 Y CA 1.270 59.375 58.100 0.010 0.000 1.182 248 Y CB -0.323 38.169 38.460 0.054 0.000 0.983 248 Y HN 0.359 nan 8.280 nan 0.000 0.524 249 H N 0.605 119.659 119.070 -0.027 0.000 2.353 249 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 249 H C 2.199 177.441 175.328 -0.145 0.000 1.090 249 H CA 2.138 58.093 56.048 -0.155 0.000 1.327 249 H CB -0.302 29.118 29.762 -0.570 0.000 1.383 249 H HN 0.381 nan 8.280 nan 0.000 0.508 250 Q N -0.641 118.963 119.800 -0.328 0.000 2.135 250 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 250 Q C 1.982 177.859 176.000 -0.205 0.000 0.981 250 Q CA 2.290 57.904 55.803 -0.316 0.000 0.856 250 Q CB -0.050 28.563 28.738 -0.207 0.000 0.902 250 Q HN 0.527 nan 8.270 nan 0.000 0.425 251 T N 0.899 115.393 114.554 -0.100 0.000 2.737 251 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 251 T C 1.690 176.362 174.700 -0.047 0.000 1.038 251 T CA 1.218 63.294 62.100 -0.040 0.000 1.144 251 T CB -0.181 68.714 68.868 0.046 0.000 0.866 251 T HN 0.262 nan 8.240 nan 0.000 0.434 252 L N 0.544 121.751 121.223 -0.028 0.000 2.191 252 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 252 L C 2.379 179.211 176.870 -0.065 0.000 1.103 252 L CA 0.802 55.644 54.840 0.003 0.000 0.769 252 L CB -0.576 41.542 42.059 0.097 0.000 0.908 252 L HN 0.261 nan 8.230 nan 0.000 0.438 253 L N -0.800 120.302 121.223 -0.201 0.000 2.201 253 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 253 L C 2.589 179.364 176.870 -0.159 0.000 1.105 253 L CA 0.924 55.626 54.840 -0.231 0.000 0.775 253 L CB -0.212 41.615 42.059 -0.386 0.000 0.913 253 L HN 0.371 nan 8.230 nan 0.000 0.440 254 Q N -0.800 118.917 119.800 -0.138 0.000 2.373 254 Q HA 0.070 4.410 4.340 -0.000 0.000 0.210 254 Q C 2.274 178.196 176.000 -0.130 0.000 0.913 254 Q CA 0.574 56.305 55.803 -0.121 0.000 0.911 254 Q CB 0.374 29.052 28.738 -0.101 0.000 1.040 254 Q HN 0.512 nan 8.270 nan 0.000 0.521 255 I N 1.725 122.229 120.570 -0.110 0.000 2.113 255 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 255 I C -0.676 175.207 176.117 -0.391 0.000 1.064 255 I CA 1.470 62.688 61.300 -0.136 0.000 1.320 255 I CB -1.406 36.596 38.000 0.004 0.000 1.028 255 I HN 0.119 nan 8.210 nan 0.000 0.406 256 P HA -0.162 nan 4.420 nan 0.000 0.226 256 P C 0.227 177.225 177.300 -0.503 0.000 1.146 256 P CA 0.721 63.434 63.100 -0.644 0.000 0.773 256 P CB -0.241 31.330 31.700 -0.215 0.000 0.772 260 Q N 1.196 120.937 119.800 -0.098 0.000 2.364 260 Q HA -0.054 4.286 4.340 -0.000 0.000 0.209 260 Q C 1.705 177.709 176.000 0.007 0.000 0.977 260 Q CA 1.371 57.151 55.803 -0.039 0.000 0.885 260 Q CB -0.040 28.666 28.738 -0.054 0.000 0.941 260 Q HN 0.499 nan 8.270 nan 0.000 0.464 261 L N -0.048 121.185 121.223 0.016 0.000 2.131 261 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 261 L C 0.620 177.530 176.870 0.066 0.000 1.092 261 L CA 0.710 55.571 54.840 0.034 0.000 0.759 261 L CB 0.040 42.118 42.059 0.031 0.000 0.903 261 L HN 0.202 nan 8.230 nan 0.000 0.435 262 D N -2.266 118.206 120.400 0.121 0.000 2.609 262 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 262 D C -1.256 175.166 176.300 0.204 0.000 1.229 262 D CA -0.255 53.824 54.000 0.132 0.000 0.808 262 D CB 2.141 43.011 40.800 0.116 0.000 1.448 262 D HN -0.309 nan 8.370 nan 0.000 0.433 263 T N 2.249 116.888 114.554 0.142 0.000 2.965 263 T HA 0.578 4.928 4.350 -0.000 0.000 0.306 263 T C -2.327 172.402 174.700 0.050 0.000 0.991 263 T CA -0.953 61.233 62.100 0.144 0.000 1.001 263 T CB 1.545 70.489 68.868 0.127 0.000 0.984 263 T HN 0.176 nan 8.240 nan 0.000 0.446 264 P HA 0.342 nan 4.420 nan 0.000 0.272 264 P C 0.080 177.412 177.300 0.052 0.000 1.240 264 P CA -0.758 62.323 63.100 -0.031 0.000 0.791 264 P CB 0.382 31.991 31.700 -0.151 0.000 0.978 265 F N -1.645 118.326 119.950 0.036 0.000 2.647 265 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 265 F C 1.227 177.050 175.800 0.039 0.000 1.106 265 F CA -0.652 57.379 58.000 0.051 0.000 1.313 265 F CB -1.393 37.667 39.000 0.100 0.000 1.007 265 F HN -0.008 nan 8.300 nan 0.000 0.536 266 V N -0.434 119.379 119.914 -0.169 0.000 2.568 266 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 266 V C 2.327 178.445 176.094 0.040 0.000 1.072 266 V CA 2.113 64.367 62.300 -0.078 0.000 1.084 266 V CB -1.208 30.558 31.823 -0.096 0.000 0.676 266 V HN 0.555 nan 8.190 nan 0.000 0.469 267 N N 1.784 120.512 118.700 0.048 0.000 2.120 267 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 267 N C 1.609 177.170 175.510 0.085 0.000 1.024 267 N CA 2.151 55.235 53.050 0.056 0.000 0.852 267 N CB -1.323 37.183 38.487 0.031 0.000 1.003 267 N HN 0.423 nan 8.380 nan 0.000 0.424 268 V N 1.656 121.653 119.914 0.140 0.000 2.287 268 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 268 V C 2.502 178.657 176.094 0.102 0.000 1.053 268 V CA 1.541 63.923 62.300 0.137 0.000 1.027 268 V CB -0.619 31.354 31.823 0.250 0.000 0.646 268 V HN 0.255 nan 8.190 nan 0.000 0.447 269 I N -0.417 120.274 120.570 0.201 0.000 2.163 269 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 269 I C 2.562 178.768 176.117 0.149 0.000 1.085 269 I CA 1.826 63.263 61.300 0.228 0.000 1.347 269 I CB -0.520 37.654 38.000 0.290 0.000 1.044 269 I HN 0.284 nan 8.210 nan 0.000 0.408 270 K N 0.441 120.908 120.400 0.111 0.000 2.025 270 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 270 K C 2.068 178.702 176.600 0.056 0.000 1.049 270 K CA 1.081 57.422 56.287 0.090 0.000 0.933 270 K CB -0.165 32.385 32.500 0.083 0.000 0.714 270 K HN 0.246 nan 8.250 nan 0.000 0.438 271 E N 0.785 121.004 120.200 0.032 0.000 2.130 271 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 271 E C 1.983 178.559 176.600 -0.040 0.000 0.998 271 E CA 1.333 57.735 56.400 0.003 0.000 0.806 271 E CB -0.193 29.506 29.700 -0.001 0.000 0.738 271 E HN 0.340 nan 8.360 nan 0.000 0.459 272 A N 1.000 123.753 122.820 -0.111 0.000 1.929 272 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 272 A C 2.322 179.878 177.584 -0.047 0.000 1.176 272 A CA 0.687 52.577 52.037 -0.245 0.000 0.628 272 A CB -0.526 17.967 19.000 -0.845 0.000 0.816 272 A HN 0.144 nan 8.150 nan 0.000 0.444 273 I N -0.306 120.312 120.570 0.080 0.000 2.151 273 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 273 I C 2.357 178.528 176.117 0.090 0.000 1.080 273 I CA 1.313 62.705 61.300 0.153 0.000 1.339 273 I CB -0.399 37.692 38.000 0.152 0.000 1.039 273 I HN 0.158 nan 8.210 nan 0.000 0.409 274 V N 0.402 120.350 119.914 0.056 0.000 2.255 274 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 274 V C 2.379 178.492 176.094 0.032 0.000 1.051 274 V CA 1.512 63.837 62.300 0.041 0.000 1.018 274 V CB -0.566 31.276 31.823 0.031 0.000 0.641 274 V HN 0.314 nan 8.190 nan 0.000 0.445 275 L N -0.381 120.850 121.223 0.013 0.000 2.127 275 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 275 L C 2.127 179.013 176.870 0.026 0.000 1.089 275 L CA 1.771 56.614 54.840 0.006 0.000 0.757 275 L CB -1.313 40.730 42.059 -0.027 0.000 0.899 275 L HN 0.443 nan 8.230 nan 0.000 0.434 276 C N -0.564 118.766 119.300 0.050 0.000 2.613 276 C HA 0.487 4.946 4.460 -0.000 0.000 0.273 276 C C 1.739 176.773 174.990 0.073 0.000 1.304 276 C CA 0.368 59.434 59.018 0.080 0.000 1.702 276 C CB -1.143 26.685 27.740 0.146 0.000 1.792 276 C HN 0.791 nan 8.230 nan 0.000 0.588 277 G N 0.901 109.736 108.800 0.058 0.000 2.205 277 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.180 277 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.180 277 G C 0.035 174.965 174.900 0.050 0.000 1.004 277 G CA -0.171 44.960 45.100 0.051 0.000 0.670 277 G HN 0.407 nan 8.290 nan 0.000 0.496 278 R N 1.393 121.927 120.500 0.057 0.000 2.310 278 R HA 0.634 4.974 4.340 -0.000 0.000 0.316 278 R C -2.858 173.471 176.300 0.048 0.000 1.004 278 R CA -2.699 53.434 56.100 0.055 0.000 0.900 278 R CB 0.907 31.247 30.300 0.067 0.000 1.152 278 R HN 0.065 nan 8.270 nan 0.000 0.513 279 P HA 0.108 nan 4.420 nan 0.000 0.279 279 P C -0.896 176.424 177.300 0.033 0.000 1.318 279 P CA -0.264 62.856 63.100 0.034 0.000 0.819 279 P CB 0.883 32.600 31.700 0.028 0.000 0.927 280 V N 0.473 120.409 119.914 0.037 0.000 3.102 280 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 280 V C 0.033 176.152 176.094 0.042 0.000 1.135 280 V CA -1.228 61.093 62.300 0.035 0.000 1.022 280 V CB 1.788 33.633 31.823 0.037 0.000 1.056 280 V HN 0.391 nan 8.190 nan 0.000 0.436 281 S N 0.632 116.359 115.700 0.045 0.000 2.584 281 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 281 S C 0.859 175.522 174.600 0.104 0.000 1.311 281 S CA 0.386 58.629 58.200 0.071 0.000 1.034 281 S CB 1.071 64.314 63.200 0.072 0.000 0.939 281 S HN 1.618 nan 8.310 nan 0.000 0.513 282 T N 0.636 115.265 114.554 0.125 0.000 3.043 282 T HA 0.200 4.550 4.350 -0.000 0.000 0.272 282 T C 0.414 175.192 174.700 0.131 0.000 0.990 282 T CA -0.175 61.988 62.100 0.104 0.000 0.897 282 T CB -0.672 68.237 68.868 0.068 0.000 1.111 282 T HN 0.808 nan 8.240 nan 0.000 0.529 283 H N 2.523 121.649 119.070 0.092 0.000 3.173 283 H HA 0.327 4.883 4.556 -0.000 0.000 0.311 283 H C 0.106 175.527 175.328 0.155 0.000 0.972 283 H CA 0.936 57.044 56.048 0.102 0.000 1.384 283 H CB 0.367 30.195 29.762 0.110 0.000 1.349 283 H HN 0.384 nan 8.280 nan 0.000 0.582 284 V N 3.506 123.155 119.914 -0.442 0.000 2.960 284 V HA 0.456 4.576 4.120 -0.000 0.000 0.315 284 V C -0.246 175.556 176.094 -0.486 0.000 1.087 284 V CA -1.331 60.816 62.300 -0.256 0.000 0.982 284 V CB 2.001 33.752 31.823 -0.120 0.000 1.039 284 V HN 0.630 nan 8.190 nan 0.000 0.437 285 L N 3.482 124.511 121.223 -0.324 0.000 2.350 285 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 285 L C -2.038 174.703 176.870 -0.215 0.000 1.099 285 L CA -1.690 52.965 54.840 -0.308 0.000 0.808 285 L CB 1.240 43.089 42.059 -0.349 0.000 1.149 285 L HN 0.488 nan 8.230 nan 0.000 0.442 286 P HA 0.057 nan 4.420 nan 0.000 0.267 286 P C -2.154 175.068 177.300 -0.129 0.000 1.200 286 P CA -1.082 61.940 63.100 -0.131 0.000 0.772 286 P CB -0.029 31.611 31.700 -0.100 0.000 0.855 287 P HA 0.079 nan 4.420 nan 0.000 0.249 287 P C 0.433 177.677 177.300 -0.094 0.000 1.241 287 P CA 0.234 63.276 63.100 -0.097 0.000 0.781 287 P CB -0.007 31.641 31.700 -0.087 0.000 1.088 288 A N 0.931 123.685 122.820 -0.111 0.000 2.406 288 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 288 A C 0.637 178.160 177.584 -0.102 0.000 1.082 288 A CA 0.279 52.256 52.037 -0.099 0.000 0.786 288 A CB -0.040 18.894 19.000 -0.110 0.000 1.029 288 A HN 0.356 nan 8.150 nan 0.000 0.495 289 S N 0.197 115.851 115.700 -0.078 0.000 2.618 289 S HA 0.761 5.231 4.470 -0.000 0.000 0.277 289 S C -3.274 171.291 174.600 -0.058 0.000 1.138 289 S CA -1.461 56.694 58.200 -0.077 0.000 0.844 289 S CB 1.217 64.386 63.200 -0.052 0.000 1.127 289 S HN 0.441 nan 8.310 nan 0.000 0.474 290 P HA 0.165 nan 4.420 nan 0.000 0.265 290 P C -0.746 176.550 177.300 -0.006 0.000 1.187 290 P CA -0.259 62.826 63.100 -0.026 0.000 0.766 290 P CB 0.129 31.822 31.700 -0.012 0.000 0.820 291 L N 4.073 125.299 121.223 0.006 0.000 2.360 291 L HA 0.174 4.514 4.340 -0.000 0.000 0.276 291 L C 0.434 177.310 176.870 0.009 0.000 1.121 291 L CA -0.091 54.757 54.840 0.013 0.000 0.845 291 L CB -0.216 41.856 42.059 0.022 0.000 1.143 291 L HN 0.367 nan 8.230 nan 0.000 0.452 292 D N 3.040 123.444 120.400 0.007 0.000 2.371 292 D HA 0.023 4.663 4.640 -0.000 0.000 0.242 292 D C 0.629 176.931 176.300 0.004 0.000 1.218 292 D CA -0.211 53.792 54.000 0.005 0.000 0.945 292 D CB 0.572 41.374 40.800 0.003 0.000 1.137 292 D HN 0.474 nan 8.370 nan 0.000 0.464 293 E N 0.144 120.345 120.200 0.003 0.000 2.077 293 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 293 E C -0.656 175.944 176.600 -0.001 0.000 0.989 293 E CA 1.203 57.604 56.400 0.001 0.000 0.800 293 E CB -1.597 28.104 29.700 0.002 0.000 0.746 293 E HN 0.513 nan 8.360 nan 0.000 0.452 294 P HA -0.101 nan 4.420 nan 0.000 0.215 294 P C 1.351 178.647 177.300 -0.006 0.000 1.153 294 P CA 1.372 64.469 63.100 -0.004 0.000 0.853 294 P CB -0.059 31.639 31.700 -0.004 0.000 0.788 295 R N -0.383 120.115 120.500 -0.004 0.000 2.090 295 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 295 R C 2.238 178.533 176.300 -0.009 0.000 1.110 295 R CA 0.978 57.075 56.100 -0.005 0.000 0.973 295 R CB -0.347 29.955 30.300 0.004 0.000 0.869 295 R HN 0.190 nan 8.270 nan 0.000 0.440 296 K N 0.553 120.950 120.400 -0.006 0.000 2.074 296 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 296 K C 2.121 178.711 176.600 -0.017 0.000 1.048 296 K CA 1.711 57.992 56.287 -0.010 0.000 0.926 296 K CB -0.170 32.328 32.500 -0.004 0.000 0.713 296 K HN 0.155 nan 8.250 nan 0.000 0.444 297 A N 0.967 123.778 122.820 -0.014 0.000 1.898 297 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 297 A C 2.092 179.664 177.584 -0.022 0.000 1.181 297 A CA 1.470 53.498 52.037 -0.015 0.000 0.620 297 A CB -0.515 18.478 19.000 -0.011 0.000 0.819 297 A HN 0.370 nan 8.150 nan 0.000 0.442 298 Q N -0.911 118.875 119.800 -0.023 0.000 2.135 298 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 298 Q C 1.982 177.957 176.000 -0.042 0.000 0.981 298 Q CA 1.689 57.474 55.803 -0.029 0.000 0.856 298 Q CB -0.247 28.475 28.738 -0.027 0.000 0.902 298 Q HN 0.566 nan 8.270 nan 0.000 0.425 299 L N 1.248 122.443 121.223 -0.045 0.000 1.994 299 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 299 L C 2.264 179.093 176.870 -0.070 0.000 1.071 299 L CA 2.123 56.922 54.840 -0.068 0.000 0.745 299 L CB -0.675 41.343 42.059 -0.068 0.000 0.892 299 L HN 0.124 nan 8.230 nan 0.000 0.431 300 K N -0.989 119.381 120.400 -0.050 0.000 2.020 300 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 300 K C 2.037 178.617 176.600 -0.033 0.000 1.050 300 K CA 2.498 58.762 56.287 -0.038 0.000 0.929 300 K CB -0.457 32.029 32.500 -0.024 0.000 0.714 300 K HN 0.696 nan 8.250 nan 0.000 0.443 301 T N -0.265 114.270 114.554 -0.031 0.000 2.788 301 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 301 T C 2.070 176.750 174.700 -0.034 0.000 1.044 301 T CA 1.416 63.499 62.100 -0.028 0.000 1.139 301 T CB -0.472 68.381 68.868 -0.026 0.000 0.867 301 T HN 0.213 nan 8.240 nan 0.000 0.454 302 L N 0.428 121.623 121.223 -0.047 0.000 1.994 302 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 302 L C 2.907 179.751 176.870 -0.043 0.000 1.071 302 L CA 1.306 56.113 54.840 -0.056 0.000 0.745 302 L CB -0.772 41.237 42.059 -0.082 0.000 0.892 302 L HN 0.231 nan 8.230 nan 0.000 0.431 303 L N -0.678 120.517 121.223 -0.046 0.000 2.042 303 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 303 L C 2.760 179.631 176.870 0.001 0.000 1.076 303 L CA 1.465 56.295 54.840 -0.017 0.000 0.749 303 L CB -0.582 41.458 42.059 -0.032 0.000 0.893 303 L HN 0.349 nan 8.230 nan 0.000 0.432 304 Q N -0.620 119.175 119.800 -0.007 0.000 2.079 304 Q HA -0.278 4.062 4.340 -0.000 0.000 0.200 304 Q C 2.258 178.256 176.000 -0.003 0.000 0.974 304 Q CA 1.566 57.368 55.803 -0.001 0.000 0.840 304 Q CB -0.168 28.567 28.738 -0.005 0.000 0.898 304 Q HN 0.493 nan 8.270 nan 0.000 0.430 305 Q N 0.751 120.544 119.800 -0.012 0.000 2.112 305 Q HA -0.177 4.162 4.340 -0.000 0.000 0.206 305 Q C 1.634 177.627 176.000 -0.011 0.000 0.987 305 Q CA 1.168 56.962 55.803 -0.016 0.000 0.858 305 Q CB -0.001 28.721 28.738 -0.026 0.000 0.905 305 Q HN 0.388 nan 8.270 nan 0.000 0.420 306 L N 0.291 121.511 121.223 -0.004 0.000 2.599 306 L HA 0.070 4.410 4.340 -0.000 0.000 0.230 306 L C 0.194 177.080 176.870 0.026 0.000 1.141 306 L CA 0.222 55.067 54.840 0.007 0.000 0.877 306 L CB 0.035 42.104 42.059 0.016 0.000 1.009 306 L HN 0.174 nan 8.230 nan 0.000 0.447 307 K N -0.628 119.786 120.400 0.024 0.000 3.167 307 K HA -0.198 4.122 4.320 -0.000 0.000 0.272 307 K C 0.473 177.105 176.600 0.052 0.000 1.137 307 K CA 0.136 56.442 56.287 0.032 0.000 0.800 307 K CB -1.360 31.157 32.500 0.029 0.000 1.253 307 K HN 0.150 nan 8.250 nan 0.000 0.497 308 L N -0.836 120.423 121.223 0.060 0.000 2.556 308 L HA 0.109 4.449 4.340 -0.000 0.000 0.226 308 L C 1.180 178.100 176.870 0.083 0.000 1.089 308 L CA 1.013 55.908 54.840 0.092 0.000 0.864 308 L CB 0.316 42.456 42.059 0.136 0.000 1.067 308 L HN 0.625 nan 8.230 nan 0.000 0.477 309 C N 0.000 119.332 119.300 0.054 0.000 2.653 309 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 309 C CA 0.000 59.043 59.018 0.042 0.000 1.963 309 C CB 0.000 27.761 27.740 0.035 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568