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 2q4z_1_B DATA FIRST_RESID 4 DATA SEQUENCE CVAEEPIKKI AIFGGTHGNE LTGVFLVTHW LKNGAEVHRA GLEVKPFITN DATA SEQUENCE PRAVEKCTRY IDCDLNRVFD LENLSKEXSE DLPYEVRRAQ EINHLFGPKN DATA SEQUENCE SDDAYDVVFD LHNTTSNXGC TLILGDSGND FLIQXFHYIK TCXAPLPCSV DATA SEQUENCE YLIEHPSLKY ATTRSIAKYP VGIEVGPQPH GVLRADILDQ XRRXLKHALD DATA SEQUENCE FIQRFNEGKE FPPCAIDVYK IXEKVDYPRN ESGDVAAVIH PNLQDQDWKP DATA SEQUENCE LHPGDPVFVS LDGKVIPLGG DCTVYPVFVN EAAYYEKKEA FAKTTKLTLN DATA SEQUENCE AKSIRST 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.029 174.990 0.065 0.000 1.270 4 C CA 0.000 59.050 59.018 0.053 0.000 1.963 4 C CB 0.000 27.766 27.740 0.044 0.000 2.134 5 V N 4.347 124.316 119.914 0.093 0.000 2.904 5 V HA 0.802 4.921 4.120 -0.001 0.000 0.305 5 V C 0.714 176.891 176.094 0.138 0.000 1.067 5 V CA 0.347 62.714 62.300 0.110 0.000 1.044 5 V CB 1.768 33.672 31.823 0.136 0.000 1.050 5 V HN 1.233 nan 8.190 nan 0.000 0.475 6 A N 2.858 125.756 122.820 0.130 0.000 2.446 6 A HA 0.719 5.038 4.320 -0.001 0.000 0.282 6 A C -0.826 176.848 177.584 0.150 0.000 1.102 6 A CA -0.465 51.654 52.037 0.136 0.000 0.737 6 A CB 1.295 20.337 19.000 0.071 0.000 1.212 6 A HN 0.761 nan 8.150 nan 0.000 0.434 7 E N 1.731 122.084 120.200 0.256 0.000 2.221 7 E HA 0.550 4.900 4.350 -0.001 0.000 0.268 7 E C -0.284 176.452 176.600 0.226 0.000 0.933 7 E CA -0.449 56.079 56.400 0.214 0.000 0.809 7 E CB 1.017 30.812 29.700 0.158 0.000 1.190 7 E HN 0.634 nan 8.360 nan 0.000 0.406 8 E N 2.502 122.770 120.200 0.114 0.000 2.374 8 E HA 0.251 4.600 4.350 -0.001 0.000 0.260 8 E C -2.093 174.593 176.600 0.143 0.000 1.101 8 E CA -1.768 54.682 56.400 0.083 0.000 0.907 8 E CB 0.161 29.875 29.700 0.023 0.000 1.014 8 E HN 0.358 nan 8.360 nan 0.000 0.427 9 P HA -0.050 nan 4.420 nan 0.000 0.265 9 P C -0.615 176.725 177.300 0.067 0.000 1.193 9 P CA 0.291 63.467 63.100 0.126 0.000 0.765 9 P CB 0.336 32.056 31.700 0.033 0.000 0.823 10 I N 3.783 124.397 120.570 0.074 0.000 2.496 10 I HA 0.078 4.247 4.170 -0.001 0.000 0.285 10 I C 1.440 177.549 176.117 -0.013 0.000 1.080 10 I CA 0.550 61.843 61.300 -0.012 0.000 1.404 10 I CB 0.727 38.723 38.000 -0.007 0.000 1.403 10 I HN 0.569 nan 8.210 nan 0.000 0.539 11 K N 5.186 125.550 120.400 -0.062 0.000 2.362 11 K HA 0.192 4.511 4.320 -0.001 0.000 0.203 11 K C 0.154 176.676 176.600 -0.130 0.000 1.198 11 K CA 0.176 56.415 56.287 -0.080 0.000 0.908 11 K CB 0.642 33.089 32.500 -0.089 0.000 1.236 11 K HN 0.431 nan 8.250 nan 0.000 0.487 12 K N 1.935 122.183 120.400 -0.253 0.000 2.213 12 K HA 0.336 4.655 4.320 -0.001 0.000 0.270 12 K C -0.880 175.531 176.600 -0.315 0.000 1.002 12 K CA -0.595 55.400 56.287 -0.487 0.000 0.868 12 K CB 1.784 33.607 32.500 -1.128 0.000 1.093 12 K HN 0.051 nan 8.250 nan 0.000 0.454 13 I N 2.303 122.868 120.570 -0.009 0.000 2.478 13 I HA 0.355 4.524 4.170 -0.001 0.000 0.287 13 I C -0.443 175.900 176.117 0.377 0.000 1.042 13 I CA -0.871 60.542 61.300 0.188 0.000 1.067 13 I CB 1.366 39.470 38.000 0.173 0.000 1.233 13 I HN 0.646 nan 8.210 nan 0.000 0.431 14 A N 7.638 130.613 122.820 0.257 0.000 2.331 14 A HA 0.849 5.168 4.320 -0.001 0.000 0.320 14 A C -0.574 176.897 177.584 -0.189 0.000 1.138 14 A CA -0.475 51.535 52.037 -0.045 0.000 0.790 14 A CB 0.979 19.548 19.000 -0.719 0.000 1.206 14 A HN 0.634 nan 8.150 nan 0.000 0.470 15 I N 3.156 123.754 120.570 0.047 0.000 2.355 15 I HA 0.328 4.498 4.170 -0.001 0.000 0.288 15 I C -1.141 175.150 176.117 0.289 0.000 0.999 15 I CA -0.304 61.099 61.300 0.172 0.000 1.163 15 I CB 0.957 39.118 38.000 0.268 0.000 1.316 15 I HN 0.455 nan 8.210 nan 0.000 0.454 16 F N 4.031 124.035 119.950 0.091 0.000 2.404 16 F HA 0.689 5.215 4.527 -0.001 0.000 0.339 16 F C 0.827 176.649 175.800 0.036 0.000 1.105 16 F CA -1.379 56.643 58.000 0.037 0.000 1.087 16 F CB 1.649 40.611 39.000 -0.063 0.000 1.143 16 F HN 0.342 nan 8.300 nan 0.000 0.491 17 G N -0.211 108.711 108.800 0.204 0.000 2.571 17 G HA2 0.505 4.464 3.960 -0.001 0.000 0.304 17 G HA3 0.505 4.464 3.960 -0.001 0.000 0.304 17 G C 0.249 175.156 174.900 0.011 0.000 1.314 17 G CA -0.395 44.755 45.100 0.083 0.000 0.975 17 G HN 1.125 nan 8.290 nan 0.000 0.485 18 G N 0.238 109.031 108.800 -0.011 0.000 2.136 18 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 18 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 18 G C 1.181 176.074 174.900 -0.012 0.000 0.989 18 G CA 1.041 46.140 45.100 -0.001 0.000 0.682 18 G HN 1.067 nan 8.290 nan 0.000 0.522 19 T N -0.333 114.168 114.554 -0.088 0.000 2.833 19 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 19 T C 0.880 175.549 174.700 -0.052 0.000 1.054 19 T CA 1.697 63.723 62.100 -0.122 0.000 1.135 19 T CB -0.126 68.605 68.868 -0.228 0.000 0.869 19 T HN 0.738 nan 8.240 nan 0.000 0.466 20 H N -0.953 118.184 119.070 0.111 0.000 2.860 20 H HA 0.417 4.972 4.556 -0.001 0.000 0.312 20 H C 1.186 176.549 175.328 0.058 0.000 0.995 20 H CA -0.794 55.321 56.048 0.113 0.000 1.311 20 H CB 1.403 31.244 29.762 0.132 0.000 1.478 20 H HN 0.159 nan 8.280 nan 0.000 0.508 21 G N 2.130 111.027 108.800 0.162 0.000 2.535 21 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 21 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 21 G C 1.138 176.076 174.900 0.063 0.000 1.122 21 G CA 0.585 45.738 45.100 0.089 0.000 0.769 21 G HN 0.622 nan 8.290 nan 0.000 0.549 22 N N 0.182 118.913 118.700 0.052 0.000 2.230 22 N HA 0.032 4.772 4.740 -0.001 0.000 0.202 22 N C 0.061 175.630 175.510 0.097 0.000 1.119 22 N CA -0.175 52.898 53.050 0.037 0.000 0.851 22 N CB 0.135 38.612 38.487 -0.016 0.000 0.990 22 N HN 0.301 nan 8.380 nan 0.000 0.497 23 E N 1.305 121.580 120.200 0.125 0.000 2.261 23 E HA 0.207 4.556 4.350 -0.001 0.000 0.239 23 E C 0.749 177.423 176.600 0.124 0.000 0.991 23 E CA -0.281 56.242 56.400 0.204 0.000 0.847 23 E CB 0.800 30.646 29.700 0.244 0.000 1.223 23 E HN 0.173 nan 8.360 nan 0.000 0.446 24 L N 0.592 121.869 121.223 0.089 0.000 2.051 24 L HA -0.260 4.079 4.340 -0.001 0.000 0.214 24 L C 2.142 179.038 176.870 0.043 0.000 1.076 24 L CA 1.494 56.360 54.840 0.043 0.000 0.758 24 L CB -1.072 40.975 42.059 -0.020 0.000 0.890 24 L HN 0.443 nan 8.230 nan 0.000 0.433 25 T N 0.098 114.670 114.554 0.030 0.000 2.570 25 T HA -0.233 4.116 4.350 -0.001 0.000 0.266 25 T C 1.868 176.597 174.700 0.049 0.000 1.071 25 T CA 1.743 63.862 62.100 0.032 0.000 1.172 25 T CB -0.957 67.930 68.868 0.031 0.000 0.864 25 T HN 0.592 nan 8.240 nan 0.000 0.421 26 G N 0.974 109.805 108.800 0.051 0.000 2.505 26 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 26 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 26 G C 1.719 176.637 174.900 0.031 0.000 1.145 26 G CA 1.182 46.306 45.100 0.041 0.000 0.761 26 G HN 0.458 nan 8.290 nan 0.000 0.571 27 V N 0.156 120.101 119.914 0.051 0.000 2.237 27 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 27 V C 2.341 178.472 176.094 0.061 0.000 1.046 27 V CA 1.857 64.190 62.300 0.055 0.000 1.007 27 V CB -0.738 31.131 31.823 0.076 0.000 0.638 27 V HN 0.303 nan 8.190 nan 0.000 0.445 28 F N 0.234 120.121 119.950 -0.106 0.000 2.091 28 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 28 F C 2.120 177.763 175.800 -0.261 0.000 1.103 28 F CA 1.677 59.587 58.000 -0.149 0.000 1.228 28 F CB -0.441 38.469 39.000 -0.150 0.000 0.984 28 F HN 0.012 nan 8.300 nan 0.000 0.477 29 L N -1.303 119.736 121.223 -0.307 0.000 2.027 29 L HA -0.224 4.116 4.340 -0.001 0.000 0.206 29 L C 2.360 178.772 176.870 -0.764 0.000 1.074 29 L CA 1.015 55.310 54.840 -0.909 0.000 0.745 29 L CB -0.967 40.369 42.059 -1.204 0.000 0.898 29 L HN -0.074 nan 8.230 nan 0.000 0.433 30 V N -0.407 119.359 119.914 -0.247 0.000 2.490 30 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 30 V C 2.550 178.643 176.094 -0.002 0.000 1.061 30 V CA 2.218 64.548 62.300 0.050 0.000 1.064 30 V CB -0.710 31.182 31.823 0.116 0.000 0.670 30 V HN 0.509 nan 8.190 nan 0.000 0.461 31 T N -1.198 113.295 114.554 -0.101 0.000 2.643 31 T HA -0.265 4.084 4.350 -0.001 0.000 0.264 31 T C 1.836 176.465 174.700 -0.118 0.000 1.045 31 T CA 2.143 64.180 62.100 -0.104 0.000 1.155 31 T CB -0.383 68.395 68.868 -0.149 0.000 0.863 31 T HN 0.649 nan 8.240 nan 0.000 0.420 32 H N 0.010 118.864 119.070 -0.360 0.000 2.265 32 H HA -0.132 4.423 4.556 -0.001 0.000 0.295 32 H C 2.095 177.378 175.328 -0.076 0.000 1.084 32 H CA 2.166 58.015 56.048 -0.332 0.000 1.261 32 H CB -0.340 29.078 29.762 -0.572 0.000 1.360 32 H HN 0.341 nan 8.280 nan 0.000 0.487 33 W N 0.660 121.976 121.300 0.026 0.000 2.338 33 W HA -0.177 4.482 4.660 -0.001 0.000 0.304 33 W C 2.535 179.044 176.519 -0.017 0.000 1.212 33 W CA 0.887 58.236 57.345 0.007 0.000 1.264 33 W CB -1.269 28.239 29.460 0.079 0.000 1.142 33 W HN 0.307 nan 8.180 nan 0.000 0.512 34 L N 0.331 121.688 121.223 0.224 0.000 2.013 34 L HA -0.286 4.054 4.340 -0.001 0.000 0.212 34 L C 2.530 179.439 176.870 0.066 0.000 1.073 34 L CA 1.712 56.638 54.840 0.144 0.000 0.753 34 L CB -0.825 41.296 42.059 0.104 0.000 0.890 34 L HN -0.031 nan 8.230 nan 0.000 0.432 35 K N -0.155 120.240 120.400 -0.008 0.000 1.991 35 K HA -0.088 4.231 4.320 -0.001 0.000 0.212 35 K C 0.272 176.831 176.600 -0.067 0.000 1.049 35 K CA 1.014 57.262 56.287 -0.064 0.000 0.932 35 K CB -0.123 32.289 32.500 -0.148 0.000 0.717 35 K HN 0.307 nan 8.250 nan 0.000 0.441 36 N N -0.281 118.350 118.700 -0.115 0.000 2.504 36 N HA 0.129 4.868 4.740 -0.001 0.000 0.280 36 N C -0.459 175.079 175.510 0.046 0.000 1.052 36 N CA -0.161 52.846 53.050 -0.070 0.000 0.887 36 N CB 1.961 40.355 38.487 -0.156 0.000 1.323 36 N HN 0.200 nan 8.380 nan 0.000 0.509 37 G N 0.210 109.054 108.800 0.073 0.000 3.518 37 G HA2 0.243 4.202 3.960 -0.001 0.000 0.273 37 G HA3 0.243 4.202 3.960 -0.001 0.000 0.273 37 G C 1.114 176.054 174.900 0.067 0.000 1.199 37 G CA 0.015 45.175 45.100 0.100 0.000 0.899 37 G HN 0.562 nan 8.290 nan 0.000 0.533 38 A N 0.427 123.286 122.820 0.064 0.000 1.968 38 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 38 A C 1.932 179.549 177.584 0.056 0.000 1.169 38 A CA 1.619 53.686 52.037 0.050 0.000 0.638 38 A CB -0.178 18.838 19.000 0.026 0.000 0.812 38 A HN 0.439 nan 8.150 nan 0.000 0.446 39 E N 0.094 120.326 120.200 0.054 0.000 2.110 39 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 39 E C 1.352 177.822 176.600 -0.218 0.000 0.988 39 E CA 1.696 58.092 56.400 -0.006 0.000 0.804 39 E CB -0.044 29.771 29.700 0.192 0.000 0.745 39 E HN 0.542 nan 8.360 nan 0.000 0.458 40 V N -0.917 118.762 119.914 -0.392 0.000 3.342 40 V HA 0.167 4.286 4.120 -0.001 0.000 0.322 40 V C 0.534 176.524 176.094 -0.173 0.000 1.370 40 V CA -0.450 61.591 62.300 -0.432 0.000 1.170 40 V CB -0.387 30.980 31.823 -0.761 0.000 1.101 40 V HN 0.190 nan 8.190 nan 0.000 0.442 41 H N 2.775 121.765 119.070 -0.134 0.000 2.610 41 H HA 0.583 5.138 4.556 -0.001 0.000 0.336 41 H C -0.822 174.478 175.328 -0.046 0.000 1.087 41 H CA -0.168 55.843 56.048 -0.062 0.000 1.405 41 H CB 1.019 30.762 29.762 -0.031 0.000 1.460 41 H HN 0.288 nan 8.280 nan 0.000 0.538 42 R N 2.845 122.900 120.500 -0.741 0.000 2.604 42 R HA 0.346 4.686 4.340 -0.001 0.000 0.281 42 R C -0.750 175.205 176.300 -0.576 0.000 1.020 42 R CA -0.797 55.006 56.100 -0.496 0.000 0.899 42 R CB 1.720 31.900 30.300 -0.201 0.000 1.205 42 R HN 0.767 nan 8.270 nan 0.000 0.450 43 A N 0.754 123.376 122.820 -0.331 0.000 2.540 43 A HA 0.424 4.743 4.320 -0.001 0.000 0.239 43 A C 1.362 178.886 177.584 -0.101 0.000 1.061 43 A CA 1.341 53.293 52.037 -0.142 0.000 0.758 43 A CB -0.285 18.707 19.000 -0.014 0.000 0.991 43 A HN 1.039 nan 8.150 nan 0.000 0.502 44 G N 0.975 109.740 108.800 -0.058 0.000 2.417 44 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.233 44 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.233 44 G C 0.311 175.186 174.900 -0.042 0.000 1.103 44 G CA 0.395 45.472 45.100 -0.038 0.000 0.647 44 G HN 0.850 nan 8.290 nan 0.000 0.512 45 L N 0.693 121.875 121.223 -0.069 0.000 2.439 45 L HA 0.578 4.917 4.340 -0.001 0.000 0.261 45 L C 0.877 177.728 176.870 -0.031 0.000 1.153 45 L CA -0.247 54.564 54.840 -0.048 0.000 0.808 45 L CB 1.251 43.282 42.059 -0.048 0.000 1.126 45 L HN 0.289 nan 8.230 nan 0.000 0.460 46 E N 1.288 121.489 120.200 0.002 0.000 3.588 46 E HA 0.195 4.544 4.350 -0.001 0.000 0.213 46 E C -1.204 175.455 176.600 0.099 0.000 1.168 46 E CA -0.414 56.014 56.400 0.048 0.000 1.254 46 E CB 0.862 30.590 29.700 0.046 0.000 1.302 46 E HN 0.343 nan 8.360 nan 0.000 0.429 47 V N 3.074 123.032 119.914 0.073 0.000 2.434 47 V HA -0.039 4.080 4.120 -0.001 0.000 0.281 47 V C 0.418 176.609 176.094 0.162 0.000 1.005 47 V CA 0.708 63.071 62.300 0.105 0.000 1.089 47 V CB 0.228 32.061 31.823 0.017 0.000 0.978 47 V HN 0.350 nan 8.190 nan 0.000 0.474 48 K N 7.907 128.460 120.400 0.255 0.000 2.389 48 K HA 0.445 4.764 4.320 -0.001 0.000 0.261 48 K C -2.778 174.019 176.600 0.329 0.000 1.014 48 K CA -1.923 54.552 56.287 0.312 0.000 0.920 48 K CB 1.608 34.361 32.500 0.421 0.000 1.149 48 K HN 0.357 nan 8.250 nan 0.000 0.444 49 P HA 0.261 nan 4.420 nan 0.000 0.279 49 P C -1.418 176.171 177.300 0.482 0.000 1.239 49 P CA -0.275 63.057 63.100 0.387 0.000 0.789 49 P CB 0.445 32.386 31.700 0.403 0.000 0.933 50 F N 2.383 122.502 119.950 0.281 0.000 2.672 50 F HA 0.400 4.926 4.527 -0.001 0.000 0.311 50 F C -1.709 174.173 175.800 0.138 0.000 1.113 50 F CA -0.924 57.218 58.000 0.236 0.000 0.996 50 F CB 1.195 40.388 39.000 0.322 0.000 1.286 50 F HN 0.061 nan 8.300 nan 0.000 0.441 51 I N 3.915 124.162 120.570 -0.539 0.000 2.365 51 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 51 I C 0.990 176.863 176.117 -0.407 0.000 1.004 51 I CA -0.080 61.013 61.300 -0.346 0.000 1.311 51 I CB 1.587 39.425 38.000 -0.270 0.000 1.401 51 I HN 0.788 nan 8.210 nan 0.000 0.491 52 T N 0.629 115.079 114.554 -0.174 0.000 3.105 52 T HA 0.166 4.515 4.350 -0.001 0.000 0.253 52 T C 0.636 175.327 174.700 -0.016 0.000 1.047 52 T CA -0.126 61.908 62.100 -0.110 0.000 0.944 52 T CB -0.167 68.556 68.868 -0.241 0.000 1.016 52 T HN 0.517 nan 8.240 nan 0.000 0.544 53 N N 1.368 120.072 118.700 0.007 0.000 2.805 53 N HA 0.199 4.938 4.740 -0.001 0.000 0.216 53 N C -2.466 173.101 175.510 0.095 0.000 1.447 53 N CA -1.349 51.772 53.050 0.118 0.000 0.785 53 N CB 1.544 40.129 38.487 0.162 0.000 1.458 53 N HN -0.016 nan 8.380 nan 0.000 0.547 54 P HA -0.202 nan 4.420 nan 0.000 0.215 54 P C 1.228 178.547 177.300 0.032 0.000 1.157 54 P CA 1.154 64.268 63.100 0.024 0.000 0.874 54 P CB 0.587 32.292 31.700 0.009 0.000 0.790 55 R N -0.023 120.506 120.500 0.047 0.000 2.096 55 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 55 R C 2.600 178.882 176.300 -0.030 0.000 1.139 55 R CA 1.815 57.880 56.100 -0.058 0.000 0.952 55 R CB -1.194 28.929 30.300 -0.294 0.000 0.854 55 R HN 0.188 nan 8.270 nan 0.000 0.436 56 A N 0.630 123.478 122.820 0.046 0.000 1.898 56 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 56 A C 2.407 180.010 177.584 0.032 0.000 1.181 56 A CA 1.299 53.367 52.037 0.052 0.000 0.620 56 A CB -0.461 18.618 19.000 0.132 0.000 0.819 56 A HN 0.116 nan 8.150 nan 0.000 0.442 57 V N 0.117 120.054 119.914 0.039 0.000 2.270 57 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 57 V C 2.517 178.617 176.094 0.011 0.000 1.043 57 V CA 2.193 64.509 62.300 0.027 0.000 1.014 57 V CB -0.848 30.988 31.823 0.023 0.000 0.645 57 V HN 0.471 nan 8.190 nan 0.000 0.447 58 E N 0.436 120.637 120.200 0.001 0.000 2.187 58 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 58 E C 1.947 178.538 176.600 -0.015 0.000 1.004 58 E CA 1.312 57.707 56.400 -0.008 0.000 0.813 58 E CB -0.262 29.427 29.700 -0.017 0.000 0.736 58 E HN 0.563 nan 8.360 nan 0.000 0.468 59 K N -1.034 119.353 120.400 -0.021 0.000 2.373 59 K HA 0.173 4.492 4.320 -0.001 0.000 0.202 59 K C -0.043 176.542 176.600 -0.025 0.000 1.025 59 K CA 0.039 56.309 56.287 -0.029 0.000 1.115 59 K CB 0.250 32.722 32.500 -0.046 0.000 0.858 59 K HN 0.050 nan 8.250 nan 0.000 0.525 60 C N 2.272 121.565 119.300 -0.011 0.000 3.349 60 C HA -0.173 4.286 4.460 -0.001 0.000 0.275 60 C C 0.184 175.161 174.990 -0.022 0.000 1.322 60 C CA 0.784 59.798 59.018 -0.005 0.000 2.261 60 C CB -2.455 25.283 27.740 -0.004 0.000 1.446 60 C HN 0.543 nan 8.230 nan 0.000 0.533 61 T N 0.741 115.279 114.554 -0.027 0.000 2.896 61 T HA 0.531 4.880 4.350 -0.001 0.000 0.297 61 T C 0.886 175.556 174.700 -0.049 0.000 1.108 61 T CA -0.067 61.993 62.100 -0.066 0.000 1.004 61 T CB 1.339 70.151 68.868 -0.094 0.000 1.159 61 T HN 0.677 nan 8.240 nan 0.000 0.499 62 R N 0.932 121.362 120.500 -0.117 0.000 2.062 62 R HA 0.050 4.389 4.340 -0.001 0.000 0.231 62 R C -0.027 176.351 176.300 0.131 0.000 1.136 62 R CA 1.694 57.757 56.100 -0.060 0.000 0.948 62 R CB -0.046 30.144 30.300 -0.183 0.000 0.845 62 R HN 0.690 nan 8.270 nan 0.000 0.430 63 Y N -4.590 115.738 120.300 0.046 0.000 2.728 63 Y HA 0.362 4.912 4.550 -0.001 0.000 0.330 63 Y C 0.234 176.179 175.900 0.076 0.000 1.234 63 Y CA -1.319 56.845 58.100 0.106 0.000 1.070 63 Y CB 0.511 39.041 38.460 0.116 0.000 1.300 63 Y HN -0.307 nan 8.280 nan 0.000 0.467 64 I N 0.539 121.374 120.570 0.442 0.000 2.726 64 I HA 0.032 4.202 4.170 -0.001 0.000 0.243 64 I C 0.843 177.178 176.117 0.363 0.000 1.082 64 I CA 0.917 62.373 61.300 0.261 0.000 1.447 64 I CB -0.559 37.544 38.000 0.171 0.000 1.250 64 I HN 0.767 nan 8.210 nan 0.000 0.453 65 D N -0.214 120.422 120.400 0.393 0.000 2.597 65 D HA 0.123 4.762 4.640 -0.001 0.000 0.261 65 D C 0.557 176.925 176.300 0.113 0.000 1.023 65 D CA 0.683 54.839 54.000 0.260 0.000 0.927 65 D CB 1.189 42.081 40.800 0.153 0.000 1.168 65 D HN 0.372 nan 8.370 nan 0.000 0.491 66 C N -0.188 119.045 119.300 -0.112 0.000 3.239 66 C HA 0.469 4.928 4.460 -0.001 0.000 0.317 66 C C -0.301 174.344 174.990 -0.575 0.000 1.310 66 C CA -1.280 57.415 59.018 -0.538 0.000 1.371 66 C CB 1.929 29.526 27.740 -0.240 0.000 1.714 66 C HN 0.061 nan 8.230 nan 0.000 0.473 67 D N 0.802 120.806 120.400 -0.661 0.000 2.520 67 D HA -0.020 4.619 4.640 -0.001 0.000 0.243 67 D C 0.769 177.091 176.300 0.037 0.000 1.160 67 D CA 0.167 54.044 54.000 -0.206 0.000 0.877 67 D CB 0.784 41.527 40.800 -0.095 0.000 1.150 67 D HN 0.705 nan 8.370 nan 0.000 0.494 68 L N 4.816 126.165 121.223 0.210 0.000 2.465 68 L HA -0.019 4.320 4.340 -0.001 0.000 0.224 68 L C 1.184 178.227 176.870 0.288 0.000 1.145 68 L CA 1.184 56.150 54.840 0.209 0.000 0.834 68 L CB -0.605 41.581 42.059 0.212 0.000 0.944 68 L HN 0.322 nan 8.230 nan 0.000 0.451 69 N N -0.681 118.182 118.700 0.272 0.000 2.276 69 N HA 0.078 4.817 4.740 -0.001 0.000 0.212 69 N C 0.795 176.410 175.510 0.175 0.000 1.127 69 N CA 0.169 53.357 53.050 0.229 0.000 0.834 69 N CB 0.058 38.662 38.487 0.194 0.000 1.014 69 N HN 0.147 nan 8.380 nan 0.000 0.491 70 R N -0.610 119.970 120.500 0.134 0.000 2.531 70 R HA 0.192 4.531 4.340 -0.001 0.000 0.316 70 R C 0.658 176.950 176.300 -0.014 0.000 0.955 70 R CA 0.295 56.411 56.100 0.027 0.000 1.120 70 R CB 0.191 30.474 30.300 -0.029 0.000 1.361 70 R HN 0.155 nan 8.270 nan 0.000 0.534 71 V N -2.331 117.591 119.914 0.012 0.000 3.214 71 V HA 0.369 4.488 4.120 -0.001 0.000 0.330 71 V C 0.491 176.433 176.094 -0.253 0.000 1.403 71 V CA -0.089 62.130 62.300 -0.134 0.000 1.143 71 V CB -0.687 31.010 31.823 -0.209 0.000 1.098 71 V HN -0.114 nan 8.190 nan 0.000 0.463 72 F N 2.525 122.451 119.950 -0.041 0.000 2.663 72 F HA 0.332 4.858 4.527 -0.001 0.000 0.299 72 F C 0.885 176.678 175.800 -0.012 0.000 1.143 72 F CA -0.983 57.010 58.000 -0.012 0.000 1.387 72 F CB -0.006 39.004 39.000 0.017 0.000 1.019 72 F HN 0.371 nan 8.300 nan 0.000 0.523 73 D N 0.375 120.790 120.400 0.023 0.000 2.277 73 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 73 D C 1.398 177.715 176.300 0.030 0.000 1.134 73 D CA -0.276 53.742 54.000 0.030 0.000 0.863 73 D CB 1.427 42.194 40.800 -0.054 0.000 1.143 73 D HN 0.182 nan 8.370 nan 0.000 0.458 74 L N 1.115 122.379 121.223 0.069 0.000 2.123 74 L HA -0.330 4.009 4.340 -0.001 0.000 0.217 74 L C 2.243 179.125 176.870 0.020 0.000 1.081 74 L CA 1.663 56.532 54.840 0.047 0.000 0.772 74 L CB -0.791 41.305 42.059 0.061 0.000 0.890 74 L HN 0.495 nan 8.230 nan 0.000 0.437 75 E N 0.237 120.453 120.200 0.027 0.000 2.086 75 E HA -0.241 4.108 4.350 -0.001 0.000 0.200 75 E C 1.766 178.354 176.600 -0.020 0.000 1.012 75 E CA 1.638 58.045 56.400 0.011 0.000 0.812 75 E CB -0.314 29.399 29.700 0.022 0.000 0.743 75 E HN 0.620 nan 8.360 nan 0.000 0.453 76 N N 0.295 118.965 118.700 -0.050 0.000 2.415 76 N HA 0.021 4.760 4.740 -0.001 0.000 0.176 76 N C 1.903 177.352 175.510 -0.102 0.000 1.042 76 N CA 0.361 53.361 53.050 -0.084 0.000 0.902 76 N CB 0.183 38.595 38.487 -0.124 0.000 0.986 76 N HN 0.160 nan 8.380 nan 0.000 0.447 77 L N 0.780 121.949 121.223 -0.090 0.000 2.217 77 L HA -0.022 4.317 4.340 -0.001 0.000 0.211 77 L C 1.475 178.322 176.870 -0.038 0.000 1.107 77 L CA 0.845 55.637 54.840 -0.080 0.000 0.783 77 L CB -0.183 41.853 42.059 -0.037 0.000 0.919 77 L HN 0.117 nan 8.230 nan 0.000 0.442 78 S N -1.588 114.098 115.700 -0.023 0.000 2.583 78 S HA 0.126 4.595 4.470 -0.001 0.000 0.239 78 S C 0.336 174.927 174.600 -0.016 0.000 0.966 78 S CA -0.542 57.652 58.200 -0.011 0.000 0.973 78 S CB -0.041 63.160 63.200 0.002 0.000 0.794 78 S HN 0.022 nan 8.310 nan 0.000 0.463 79 K N 2.956 123.339 120.400 -0.030 0.000 2.249 79 K HA 0.274 4.593 4.320 -0.001 0.000 0.280 79 K C 0.233 176.817 176.600 -0.025 0.000 1.033 79 K CA -0.423 55.847 56.287 -0.028 0.000 0.946 79 K CB 0.643 33.118 32.500 -0.040 0.000 1.005 79 K HN 0.446 nan 8.250 nan 0.000 0.469 83 E N 0.220 120.424 120.200 0.006 0.000 2.290 83 E HA 0.123 4.472 4.350 -0.001 0.000 0.197 83 E C 0.501 177.111 176.600 0.017 0.000 0.948 83 E CA 0.222 56.630 56.400 0.013 0.000 0.895 83 E CB 0.040 29.747 29.700 0.011 0.000 0.865 83 E HN 0.603 nan 8.360 nan 0.000 0.486 84 D N 0.892 121.300 120.400 0.012 0.000 2.363 84 D HA -0.053 4.586 4.640 -0.001 0.000 0.226 84 D C 0.173 176.482 176.300 0.015 0.000 1.020 84 D CA -0.031 53.977 54.000 0.014 0.000 0.892 84 D CB 0.174 40.979 40.800 0.008 0.000 0.900 84 D HN 0.002 nan 8.370 nan 0.000 0.531 85 L N 2.059 123.290 121.223 0.012 0.000 2.559 85 L HA 0.132 4.471 4.340 -0.001 0.000 0.274 85 L C -2.041 174.844 176.870 0.025 0.000 1.205 85 L CA -0.801 54.043 54.840 0.006 0.000 0.907 85 L CB 0.338 42.394 42.059 -0.005 0.000 1.153 85 L HN -0.157 nan 8.230 nan 0.000 0.490 86 P HA -0.073 nan 4.420 nan 0.000 0.266 86 P C -0.034 177.309 177.300 0.071 0.000 1.195 86 P CA 0.183 63.310 63.100 0.047 0.000 0.768 86 P CB 0.264 31.969 31.700 0.008 0.000 0.838 87 Y N 3.605 123.914 120.300 0.015 0.000 2.097 87 Y HA -0.306 4.243 4.550 -0.001 0.000 0.282 87 Y C 1.937 177.848 175.900 0.017 0.000 1.152 87 Y CA 2.034 60.147 58.100 0.021 0.000 1.136 87 Y CB -0.620 37.864 38.460 0.040 0.000 0.975 87 Y HN 0.333 nan 8.280 nan 0.000 0.498 88 E N -0.161 119.991 120.200 -0.081 0.000 2.147 88 E HA -0.191 4.159 4.350 -0.001 0.000 0.199 88 E C 2.273 178.729 176.600 -0.239 0.000 1.005 88 E CA 1.716 58.002 56.400 -0.191 0.000 0.810 88 E CB -0.547 29.150 29.700 -0.005 0.000 0.736 88 E HN 0.431 nan 8.360 nan 0.000 0.460 89 V N 0.417 120.226 119.914 -0.176 0.000 2.307 89 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 89 V C 2.048 178.026 176.094 -0.193 0.000 1.045 89 V CA 1.869 64.055 62.300 -0.189 0.000 1.024 89 V CB -0.379 31.369 31.823 -0.126 0.000 0.651 89 V HN 0.210 nan 8.190 nan 0.000 0.449 90 R N -0.205 120.189 120.500 -0.177 0.000 2.200 90 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 90 R C 2.405 178.584 176.300 -0.203 0.000 1.127 90 R CA 1.290 57.300 56.100 -0.150 0.000 0.989 90 R CB -0.251 29.997 30.300 -0.087 0.000 0.869 90 R HN 0.307 nan 8.270 nan 0.000 0.459 91 R N 0.563 120.865 120.500 -0.330 0.000 2.128 91 R HA 0.142 4.481 4.340 -0.001 0.000 0.211 91 R C 1.884 178.113 176.300 -0.119 0.000 1.067 91 R CA 1.220 57.160 56.100 -0.266 0.000 1.010 91 R CB -0.330 29.696 30.300 -0.458 0.000 0.922 91 R HN 0.127 nan 8.270 nan 0.000 0.457 92 A N 0.703 123.406 122.820 -0.194 0.000 1.933 92 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 92 A C 1.947 179.424 177.584 -0.179 0.000 1.175 92 A CA 1.423 53.287 52.037 -0.288 0.000 0.628 92 A CB -0.461 18.028 19.000 -0.853 0.000 0.814 92 A HN 0.500 nan 8.150 nan 0.000 0.444 93 Q N -0.856 118.850 119.800 -0.158 0.000 2.170 93 Q HA -0.205 4.134 4.340 -0.001 0.000 0.203 93 Q C 2.026 178.040 176.000 0.022 0.000 0.976 93 Q CA 1.472 57.234 55.803 -0.069 0.000 0.858 93 Q CB -0.157 28.535 28.738 -0.078 0.000 0.907 93 Q HN 0.873 nan 8.270 nan 0.000 0.433 94 E N 0.925 121.133 120.200 0.012 0.000 2.107 94 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 94 E C 1.882 178.574 176.600 0.152 0.000 0.982 94 E CA 0.535 56.967 56.400 0.054 0.000 0.809 94 E CB 0.079 29.797 29.700 0.029 0.000 0.756 94 E HN 0.334 nan 8.360 nan 0.000 0.459 95 I N 1.117 121.798 120.570 0.185 0.000 2.286 95 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 95 I C 2.336 178.652 176.117 0.331 0.000 1.104 95 I CA 0.949 62.417 61.300 0.281 0.000 1.397 95 I CB -0.322 37.875 38.000 0.327 0.000 1.072 95 I HN 0.147 nan 8.210 nan 0.000 0.417 96 N N 0.182 119.082 118.700 0.333 0.000 2.443 96 N HA -0.256 4.484 4.740 -0.001 0.000 0.184 96 N C 1.905 177.526 175.510 0.185 0.000 1.037 96 N CA 1.185 54.407 53.050 0.286 0.000 0.896 96 N CB -0.171 38.454 38.487 0.230 0.000 0.959 96 N HN 0.413 nan 8.380 nan 0.000 0.442 97 H N -0.088 119.022 119.070 0.067 0.000 2.399 97 H HA 0.094 4.649 4.556 -0.001 0.000 0.300 97 H C 1.767 177.062 175.328 -0.056 0.000 1.048 97 H CA 0.838 56.891 56.048 0.008 0.000 1.370 97 H CB -0.077 29.680 29.762 -0.008 0.000 1.428 97 H HN 0.198 nan 8.280 nan 0.000 0.534 98 L N -0.468 120.722 121.223 -0.055 0.000 2.109 98 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 98 L C 1.311 177.773 176.870 -0.679 0.000 1.086 98 L CA 0.922 55.516 54.840 -0.411 0.000 0.760 98 L CB -0.201 41.549 42.059 -0.515 0.000 0.910 98 L HN 0.117 nan 8.230 nan 0.000 0.437 99 F N -0.941 118.921 119.950 -0.147 0.000 2.698 99 F HA 0.349 4.875 4.527 -0.001 0.000 0.304 99 F C 1.121 176.921 175.800 -0.000 0.000 1.108 99 F CA -0.231 57.657 58.000 -0.186 0.000 1.263 99 F CB 0.376 39.266 39.000 -0.184 0.000 1.013 99 F HN -0.093 nan 8.300 nan 0.000 0.532 100 G N -0.267 108.608 108.800 0.124 0.000 3.356 100 G HA2 0.441 4.400 3.960 -0.001 0.000 0.178 100 G HA3 0.441 4.400 3.960 -0.001 0.000 0.178 100 G C -2.777 172.148 174.900 0.041 0.000 1.130 100 G CA -1.022 44.147 45.100 0.115 0.000 0.800 100 G HN -0.248 nan 8.290 nan 0.000 0.669 101 P HA 0.221 nan 4.420 nan 0.000 0.272 101 P C -0.503 176.842 177.300 0.075 0.000 1.230 101 P CA -0.372 62.764 63.100 0.060 0.000 0.788 101 P CB 0.582 32.306 31.700 0.040 0.000 0.949 102 K N 2.807 123.268 120.400 0.102 0.000 2.491 102 K HA -0.095 4.224 4.320 -0.001 0.000 0.279 102 K C 0.344 176.979 176.600 0.057 0.000 1.026 102 K CA 0.326 56.672 56.287 0.098 0.000 1.070 102 K CB -0.580 31.999 32.500 0.131 0.000 0.887 102 K HN 0.533 nan 8.250 nan 0.000 0.481 103 N N 2.796 121.516 118.700 0.034 0.000 2.568 103 N HA -0.190 4.549 4.740 -0.001 0.000 0.277 103 N C -2.044 173.467 175.510 0.002 0.000 1.200 103 N CA 1.219 54.273 53.050 0.007 0.000 0.702 103 N CB -0.875 37.618 38.487 0.010 0.000 0.889 103 N HN 0.731 nan 8.380 nan 0.000 0.546 104 S N 0.422 116.119 115.700 -0.006 0.000 2.552 104 S HA 0.342 4.812 4.470 -0.001 0.000 0.272 104 S C 0.290 174.877 174.600 -0.022 0.000 1.150 104 S CA -0.832 57.363 58.200 -0.009 0.000 0.849 104 S CB 1.537 64.740 63.200 0.004 0.000 1.113 104 S HN 0.036 nan 8.310 nan 0.000 0.458 105 D N 0.732 121.116 120.400 -0.027 0.000 2.310 105 D HA -0.053 4.587 4.640 -0.001 0.000 0.212 105 D C 0.993 177.276 176.300 -0.030 0.000 0.965 105 D CA 1.278 55.256 54.000 -0.036 0.000 0.879 105 D CB -0.028 40.752 40.800 -0.033 0.000 0.921 105 D HN 0.769 nan 8.370 nan 0.000 0.510 106 D N 0.024 120.414 120.400 -0.017 0.000 2.305 106 D HA 0.060 4.699 4.640 -0.001 0.000 0.206 106 D C 0.391 176.706 176.300 0.025 0.000 0.974 106 D CA 0.079 54.074 54.000 -0.009 0.000 0.871 106 D CB 0.138 40.928 40.800 -0.017 0.000 0.947 106 D HN 0.009 nan 8.370 nan 0.000 0.516 107 A N 0.127 122.966 122.820 0.032 0.000 2.587 107 A HA 0.004 4.324 4.320 -0.001 0.000 0.233 107 A C -0.239 177.426 177.584 0.135 0.000 1.049 107 A CA 0.024 52.112 52.037 0.084 0.000 0.754 107 A CB -0.339 18.686 19.000 0.041 0.000 0.977 107 A HN 0.291 nan 8.150 nan 0.000 0.509 108 Y N 0.975 121.294 120.300 0.032 0.000 2.550 108 Y HA -0.017 4.532 4.550 -0.001 0.000 0.343 108 Y C 1.514 177.408 175.900 -0.009 0.000 1.245 108 Y CA 0.567 58.691 58.100 0.041 0.000 1.462 108 Y CB 0.521 39.056 38.460 0.125 0.000 1.340 108 Y HN 0.822 nan 8.280 nan 0.000 0.604 109 D N 1.160 121.516 120.400 -0.074 0.000 2.103 109 D HA -0.039 4.600 4.640 -0.001 0.000 0.199 109 D C -0.332 176.001 176.300 0.054 0.000 0.978 109 D CA 1.375 55.355 54.000 -0.032 0.000 0.829 109 D CB 0.174 40.927 40.800 -0.079 0.000 0.981 109 D HN 0.141 nan 8.370 nan 0.000 0.464 110 V N 0.692 120.617 119.914 0.019 0.000 2.808 110 V HA 0.356 4.475 4.120 -0.001 0.000 0.308 110 V C -0.487 175.493 176.094 -0.189 0.000 1.099 110 V CA -0.816 61.429 62.300 -0.091 0.000 0.920 110 V CB 3.108 34.822 31.823 -0.182 0.000 1.014 110 V HN -0.261 nan 8.190 nan 0.000 0.425 111 V N 4.583 124.287 119.914 -0.349 0.000 2.482 111 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 111 V C -1.178 174.647 176.094 -0.449 0.000 1.026 111 V CA -0.387 61.618 62.300 -0.492 0.000 0.856 111 V CB 1.703 33.189 31.823 -0.561 0.000 1.001 111 V HN 0.700 nan 8.190 nan 0.000 0.424 112 F N 2.980 122.827 119.950 -0.172 0.000 2.334 112 F HA 0.448 4.975 4.527 -0.001 0.000 0.367 112 F C 0.315 176.098 175.800 -0.029 0.000 1.115 112 F CA -0.668 57.314 58.000 -0.030 0.000 1.116 112 F CB 1.107 40.117 39.000 0.016 0.000 1.230 112 F HN 0.424 nan 8.300 nan 0.000 0.484 113 D N 4.500 125.013 120.400 0.188 0.000 2.329 113 D HA 0.366 5.006 4.640 -0.001 0.000 0.232 113 D C -0.748 175.630 176.300 0.130 0.000 1.088 113 D CA -0.226 53.880 54.000 0.177 0.000 0.835 113 D CB 0.846 41.775 40.800 0.215 0.000 1.078 113 D HN 0.367 nan 8.370 nan 0.000 0.495 114 L N 4.807 126.043 121.223 0.023 0.000 2.276 114 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 114 L C 0.418 177.143 176.870 -0.242 0.000 1.061 114 L CA -0.538 54.306 54.840 0.006 0.000 0.807 114 L CB 0.862 42.973 42.059 0.087 0.000 1.177 114 L HN 0.384 nan 8.230 nan 0.000 0.429 115 H N 2.209 121.387 119.070 0.180 0.000 2.855 115 H HA 0.515 5.071 4.556 -0.001 0.000 0.363 115 H C -1.051 174.398 175.328 0.201 0.000 1.185 115 H CA -0.869 55.301 56.048 0.205 0.000 1.174 115 H CB 2.373 32.289 29.762 0.257 0.000 1.857 115 H HN 0.552 nan 8.280 nan 0.000 0.565 116 N N -0.765 118.161 118.700 0.376 0.000 2.262 116 N HA 0.343 5.082 4.740 -0.001 0.000 0.295 116 N C -1.148 174.559 175.510 0.329 0.000 1.161 116 N CA -0.449 52.768 53.050 0.279 0.000 0.767 116 N CB 3.020 41.643 38.487 0.228 0.000 1.499 116 N HN 0.402 nan 8.380 nan 0.000 0.476 117 T N -1.339 113.324 114.554 0.181 0.000 2.900 117 T HA 0.302 4.651 4.350 -0.001 0.000 0.295 117 T C 0.746 175.412 174.700 -0.056 0.000 1.044 117 T CA -0.535 61.644 62.100 0.132 0.000 0.995 117 T CB 1.189 70.163 68.868 0.176 0.000 1.072 117 T HN 0.604 nan 8.240 nan 0.000 0.473 118 T N 0.581 115.048 114.554 -0.144 0.000 3.113 118 T HA 0.226 4.575 4.350 -0.001 0.000 0.256 118 T C 0.752 175.412 174.700 -0.065 0.000 1.131 118 T CA -0.107 61.894 62.100 -0.166 0.000 1.074 118 T CB -0.075 68.674 68.868 -0.199 0.000 0.944 118 T HN 0.387 nan 8.240 nan 0.000 0.516 119 S N 2.445 118.123 115.700 -0.036 0.000 2.610 119 S HA 0.443 4.913 4.470 -0.001 0.000 0.273 119 S C 0.205 174.744 174.600 -0.102 0.000 1.274 119 S CA -0.806 57.359 58.200 -0.057 0.000 1.023 119 S CB 0.971 64.133 63.200 -0.062 0.000 0.962 119 S HN 0.501 nan 8.310 nan 0.000 0.523 123 C N 1.309 120.607 119.300 -0.002 0.000 2.638 123 C HA 0.581 5.040 4.460 -0.001 0.000 0.410 123 C C 0.609 175.569 174.990 -0.051 0.000 1.404 123 C CA 0.293 59.294 59.018 -0.029 0.000 1.651 123 C CB -1.343 26.361 27.740 -0.061 0.000 2.495 123 C HN 0.650 nan 8.230 nan 0.000 0.606 124 T N 4.995 119.541 114.554 -0.013 0.000 2.916 124 T HA 0.603 4.952 4.350 -0.001 0.000 0.298 124 T C -0.605 174.085 174.700 -0.017 0.000 1.031 124 T CA -0.445 61.655 62.100 -0.000 0.000 0.993 124 T CB 1.047 69.995 68.868 0.134 0.000 1.045 124 T HN 0.407 nan 8.240 nan 0.000 0.454 125 L N 3.038 124.210 121.223 -0.085 0.000 2.342 125 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 125 L C -0.832 176.084 176.870 0.076 0.000 1.008 125 L CA -1.271 53.441 54.840 -0.213 0.000 0.818 125 L CB 1.508 43.071 42.059 -0.826 0.000 1.296 125 L HN 0.396 nan 8.230 nan 0.000 0.427 126 I N 3.631 124.324 120.570 0.205 0.000 2.436 126 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 126 I C -0.631 175.765 176.117 0.465 0.000 1.010 126 I CA -0.612 60.898 61.300 0.350 0.000 1.098 126 I CB 1.763 39.946 38.000 0.304 0.000 1.266 126 I HN 0.316 nan 8.210 nan 0.000 0.434 127 L N 5.585 127.035 121.223 0.380 0.000 2.313 127 L HA 0.734 5.073 4.340 -0.001 0.000 0.283 127 L C 0.705 177.624 176.870 0.083 0.000 1.013 127 L CA 0.205 55.164 54.840 0.199 0.000 0.816 127 L CB 1.696 43.811 42.059 0.094 0.000 1.236 127 L HN 0.678 nan 8.230 nan 0.000 0.419 128 G N 2.542 111.373 108.800 0.052 0.000 3.523 128 G HA2 0.273 4.232 3.960 -0.001 0.000 0.270 128 G HA3 0.273 4.232 3.960 -0.001 0.000 0.270 128 G C -0.578 174.327 174.900 0.009 0.000 1.134 128 G CA 0.158 45.277 45.100 0.032 0.000 0.825 128 G HN 0.614 nan 8.290 nan 0.000 0.534 129 D N -0.706 119.688 120.400 -0.010 0.000 2.301 129 D HA 0.026 4.666 4.640 -0.001 0.000 0.203 129 D C 1.254 177.533 176.300 -0.036 0.000 1.300 129 D CA 0.023 54.010 54.000 -0.021 0.000 0.899 129 D CB 0.415 41.202 40.800 -0.023 0.000 1.597 129 D HN -0.022 nan 8.370 nan 0.000 0.538 130 S N 1.517 117.202 115.700 -0.025 0.000 2.474 130 S HA 0.025 4.494 4.470 -0.001 0.000 0.235 130 S C 1.733 176.314 174.600 -0.030 0.000 0.997 130 S CA 1.027 59.212 58.200 -0.026 0.000 0.949 130 S CB 0.019 63.212 63.200 -0.011 0.000 0.766 130 S HN 0.451 nan 8.310 nan 0.000 0.517 131 G N 1.124 109.908 108.800 -0.027 0.000 3.233 131 G HA2 0.109 4.068 3.960 -0.001 0.000 0.227 131 G HA3 0.109 4.068 3.960 -0.001 0.000 0.227 131 G C 0.272 175.167 174.900 -0.009 0.000 1.175 131 G CA -0.505 44.584 45.100 -0.018 0.000 0.781 131 G HN 0.457 nan 8.290 nan 0.000 0.542 132 N N 1.450 120.139 118.700 -0.018 0.000 2.521 132 N HA 0.082 4.821 4.740 -0.001 0.000 0.236 132 N C 0.376 175.889 175.510 0.004 0.000 1.067 132 N CA -0.308 52.754 53.050 0.020 0.000 0.939 132 N CB 0.705 39.205 38.487 0.022 0.000 1.201 132 N HN 0.091 nan 8.380 nan 0.000 0.511 133 D N 1.957 122.385 120.400 0.046 0.000 2.178 133 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 133 D C 1.323 177.635 176.300 0.019 0.000 0.980 133 D CA 0.897 54.914 54.000 0.028 0.000 0.842 133 D CB 0.080 40.919 40.800 0.066 0.000 0.948 133 D HN 0.516 nan 8.370 nan 0.000 0.472 134 F N 1.752 121.650 119.950 -0.087 0.000 2.134 134 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 134 F C 2.200 177.799 175.800 -0.335 0.000 1.097 134 F CA 1.040 58.903 58.000 -0.229 0.000 1.264 134 F CB -0.253 38.501 39.000 -0.409 0.000 1.001 134 F HN -0.160 nan 8.300 nan 0.000 0.479 135 L N -0.320 120.752 121.223 -0.251 0.000 2.156 135 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 135 L C 2.370 178.786 176.870 -0.756 0.000 1.095 135 L CA 0.924 55.425 54.840 -0.566 0.000 0.770 135 L CB -0.559 41.206 42.059 -0.490 0.000 0.914 135 L HN 0.193 nan 8.230 nan 0.000 0.439 136 I N -1.196 119.097 120.570 -0.462 0.000 2.252 136 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 136 I C 1.675 177.643 176.117 -0.249 0.000 1.102 136 I CA 0.600 61.707 61.300 -0.322 0.000 1.385 136 I CB -0.170 37.733 38.000 -0.162 0.000 1.064 136 I HN 0.314 nan 8.210 nan 0.000 0.414 140 H N 0.379 119.455 119.070 0.009 0.000 2.319 140 H HA -0.224 4.332 4.556 -0.001 0.000 0.299 140 H C 2.120 177.431 175.328 -0.029 0.000 1.092 140 H CA 2.532 58.570 56.048 -0.017 0.000 1.302 140 H CB -0.590 29.162 29.762 -0.017 0.000 1.373 140 H HN 0.357 nan 8.280 nan 0.000 0.497 141 Y N 0.982 121.316 120.300 0.057 0.000 2.165 141 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 141 Y C 2.662 178.510 175.900 -0.086 0.000 1.155 141 Y CA 1.912 60.031 58.100 0.032 0.000 1.164 141 Y CB -0.473 37.959 38.460 -0.047 0.000 0.978 141 Y HN 0.150 nan 8.280 nan 0.000 0.513 142 I N -0.003 120.531 120.570 -0.060 0.000 2.202 142 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 142 I C 2.292 178.245 176.117 -0.274 0.000 1.091 142 I CA 1.589 62.795 61.300 -0.155 0.000 1.368 142 I CB -0.395 37.556 38.000 -0.081 0.000 1.058 142 I HN 0.096 nan 8.210 nan 0.000 0.410 143 K N 0.269 120.527 120.400 -0.237 0.000 2.032 143 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 143 K C 2.101 178.518 176.600 -0.305 0.000 1.048 143 K CA 2.030 58.164 56.287 -0.255 0.000 0.927 143 K CB -0.417 31.938 32.500 -0.241 0.000 0.712 143 K HN 0.285 nan 8.250 nan 0.000 0.441 144 T N 1.028 115.359 114.554 -0.372 0.000 2.746 144 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 144 T C 1.441 175.928 174.700 -0.355 0.000 1.039 144 T CA 0.703 62.596 62.100 -0.345 0.000 1.142 144 T CB -0.239 68.439 68.868 -0.316 0.000 0.866 144 T HN 0.229 nan 8.240 nan 0.000 0.444 148 P HA 0.208 nan 4.420 nan 0.000 0.253 148 P C 0.068 177.325 177.300 -0.071 0.000 1.260 148 P CA 0.035 63.093 63.100 -0.070 0.000 0.800 148 P CB -0.161 31.509 31.700 -0.051 0.000 1.162 149 L N 4.129 125.311 121.223 -0.069 0.000 2.530 149 L HA 0.261 4.601 4.340 -0.001 0.000 0.273 149 L C -2.101 174.713 176.870 -0.092 0.000 1.141 149 L CA -2.070 52.731 54.840 -0.064 0.000 0.905 149 L CB -0.489 41.543 42.059 -0.045 0.000 1.202 149 L HN -0.105 nan 8.230 nan 0.000 0.473 150 P HA -0.014 nan 4.420 nan 0.000 0.267 150 P C -0.829 176.372 177.300 -0.164 0.000 1.200 150 P CA -0.204 62.808 63.100 -0.147 0.000 0.772 150 P CB 0.750 32.355 31.700 -0.158 0.000 0.855 151 C N 2.785 121.960 119.300 -0.208 0.000 3.452 151 C HA 0.248 4.708 4.460 -0.001 0.000 0.251 151 C C 0.355 175.181 174.990 -0.274 0.000 1.160 151 C CA -0.197 58.696 59.018 -0.209 0.000 1.328 151 C CB -1.060 26.573 27.740 -0.179 0.000 1.819 151 C HN 0.616 nan 8.230 nan 0.000 0.543 152 S N 1.499 116.949 115.700 -0.417 0.000 2.563 152 S HA 0.270 4.739 4.470 -0.001 0.000 0.284 152 S C 0.060 174.459 174.600 -0.335 0.000 1.331 152 S CA -0.016 57.809 58.200 -0.626 0.000 1.047 152 S CB 0.778 63.005 63.200 -1.621 0.000 0.859 152 S HN 0.618 nan 8.310 nan 0.000 0.514 153 V N 4.200 124.025 119.914 -0.147 0.000 2.357 153 V HA 0.252 4.371 4.120 -0.001 0.000 0.284 153 V C -0.845 175.462 176.094 0.355 0.000 1.018 153 V CA -0.732 61.647 62.300 0.131 0.000 0.841 153 V CB 0.837 32.799 31.823 0.231 0.000 0.991 153 V HN 0.789 nan 8.190 nan 0.000 0.437 154 Y N 6.249 126.698 120.300 0.250 0.000 2.367 154 Y HA 0.619 5.168 4.550 -0.001 0.000 0.342 154 Y C -0.620 175.457 175.900 0.294 0.000 0.979 154 Y CA -1.725 56.578 58.100 0.339 0.000 1.161 154 Y CB 1.486 40.153 38.460 0.346 0.000 1.155 154 Y HN 0.579 nan 8.280 nan 0.000 0.503 155 L N 9.178 130.560 121.223 0.265 0.000 2.255 155 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 155 L C -0.652 176.153 176.870 -0.108 0.000 1.046 155 L CA -0.369 54.518 54.840 0.078 0.000 0.816 155 L CB 0.199 42.335 42.059 0.127 0.000 1.197 155 L HN 0.569 nan 8.230 nan 0.000 0.427 156 I N 1.755 122.210 120.570 -0.192 0.000 2.537 156 I HA 0.515 4.684 4.170 -0.001 0.000 0.276 156 I C 0.003 176.095 176.117 -0.042 0.000 1.063 156 I CA -0.274 60.906 61.300 -0.200 0.000 1.144 156 I CB 1.332 39.123 38.000 -0.349 0.000 1.252 156 I HN 0.769 nan 8.210 nan 0.000 0.480 157 E N 3.791 124.003 120.200 0.019 0.000 2.520 157 E HA 0.000 4.349 4.350 -0.001 0.000 0.201 157 E C 0.561 177.213 176.600 0.087 0.000 0.894 157 E CA -0.342 56.083 56.400 0.042 0.000 1.161 157 E CB 0.310 30.022 29.700 0.020 0.000 1.137 157 E HN 0.714 nan 8.360 nan 0.000 0.510 158 H N 3.343 122.418 119.070 0.008 0.000 3.091 158 H HA -0.070 4.486 4.556 -0.001 0.000 0.208 158 H C -1.884 173.444 175.328 -0.001 0.000 0.693 158 H CA -0.280 55.771 56.048 0.004 0.000 1.434 158 H CB 0.263 30.031 29.762 0.010 0.000 1.438 158 H HN 0.173 nan 8.280 nan 0.000 0.447 159 P HA -0.200 nan 4.420 nan 0.000 0.223 159 P C 1.206 178.520 177.300 0.025 0.000 1.138 159 P CA 1.938 65.062 63.100 0.041 0.000 0.787 159 P CB 0.029 31.692 31.700 -0.062 0.000 0.752 160 S N -1.913 113.935 115.700 0.247 0.000 2.603 160 S HA 0.039 4.509 4.470 -0.001 0.000 0.220 160 S C 1.069 175.711 174.600 0.069 0.000 0.967 160 S CA 0.471 58.703 58.200 0.054 0.000 0.920 160 S CB -0.725 62.470 63.200 -0.008 0.000 0.773 160 S HN 0.195 nan 8.310 nan 0.000 0.529 161 L N -2.788 118.536 121.223 0.168 0.000 3.826 161 L HA 0.572 4.912 4.340 -0.001 0.000 0.362 161 L C -0.278 176.769 176.870 0.295 0.000 1.235 161 L CA -0.223 54.766 54.840 0.247 0.000 1.207 161 L CB -0.116 42.000 42.059 0.095 0.000 1.518 161 L HN 0.037 nan 8.230 nan 0.000 0.628 162 K N 1.496 122.102 120.400 0.344 0.000 2.527 162 K HA 0.463 4.782 4.320 -0.001 0.000 0.240 162 K C -1.276 175.581 176.600 0.429 0.000 0.989 162 K CA -0.535 55.919 56.287 0.279 0.000 0.985 162 K CB 0.629 33.217 32.500 0.147 0.000 1.221 162 K HN 0.357 nan 8.250 nan 0.000 0.458 163 Y N 0.421 120.746 120.300 0.041 0.000 3.321 163 Y HA 0.387 4.936 4.550 -0.001 0.000 0.234 163 Y C -1.312 174.631 175.900 0.072 0.000 0.930 163 Y CA -0.984 57.145 58.100 0.049 0.000 1.217 163 Y CB -0.368 38.116 38.460 0.040 0.000 1.278 163 Y HN 0.301 nan 8.280 nan 0.000 0.689 164 A N 1.236 124.026 122.820 -0.049 0.000 2.626 164 A HA 0.719 5.039 4.320 -0.001 0.000 0.293 164 A C -0.440 177.188 177.584 0.073 0.000 1.111 164 A CA 0.203 52.224 52.037 -0.026 0.000 0.874 164 A CB 0.020 18.890 19.000 -0.216 0.000 1.451 164 A HN 0.987 nan 8.150 nan 0.000 0.396 165 T N -2.082 112.556 114.554 0.140 0.000 2.886 165 T HA 0.482 4.831 4.350 -0.001 0.000 0.330 165 T C 0.743 175.264 174.700 -0.298 0.000 1.488 165 T CA 0.248 62.377 62.100 0.049 0.000 1.054 165 T CB 1.059 69.943 68.868 0.027 0.000 1.348 165 T HN 0.296 nan 8.240 nan 0.000 0.489 166 T N 1.013 115.210 114.554 -0.595 0.000 2.759 166 T HA -0.112 4.237 4.350 -0.001 0.000 0.269 166 T C 1.878 176.288 174.700 -0.484 0.000 1.042 166 T CA 1.915 63.289 62.100 -1.210 0.000 1.140 166 T CB -0.313 68.233 68.868 -0.537 0.000 0.864 166 T HN 0.767 nan 8.240 nan 0.000 0.455 167 R N 1.244 121.647 120.500 -0.163 0.000 2.297 167 R HA 0.177 4.516 4.340 -0.001 0.000 0.197 167 R C 2.141 178.404 176.300 -0.062 0.000 0.943 167 R CA 0.891 56.950 56.100 -0.069 0.000 1.038 167 R CB -0.330 29.968 30.300 -0.004 0.000 0.957 167 R HN 0.361 nan 8.270 nan 0.000 0.484 168 S N 1.563 117.227 115.700 -0.061 0.000 2.603 168 S HA -0.026 4.443 4.470 -0.001 0.000 0.229 168 S C 1.842 176.456 174.600 0.023 0.000 0.972 168 S CA 0.378 58.580 58.200 0.003 0.000 0.935 168 S CB -0.545 62.684 63.200 0.048 0.000 0.769 168 S HN 0.615 nan 8.310 nan 0.000 0.536 169 I N -1.405 119.175 120.570 0.017 0.000 3.427 169 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 169 I C 1.031 177.172 176.117 0.039 0.000 1.249 169 I CA -0.330 61.009 61.300 0.065 0.000 1.421 169 I CB -0.691 37.386 38.000 0.128 0.000 1.086 169 I HN 0.249 nan 8.210 nan 0.000 0.448 170 A N 2.035 124.856 122.820 0.002 0.000 2.511 170 A HA 0.125 4.445 4.320 -0.001 0.000 0.242 170 A C 1.185 178.734 177.584 -0.058 0.000 1.069 170 A CA -0.123 51.908 52.037 -0.011 0.000 0.763 170 A CB 0.205 19.169 19.000 -0.059 0.000 1.001 170 A HN 0.395 nan 8.150 nan 0.000 0.498 171 K N 0.327 120.675 120.400 -0.087 0.000 2.280 171 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 171 K C -0.821 175.510 176.600 -0.449 0.000 1.047 171 K CA 1.378 57.511 56.287 -0.255 0.000 0.942 171 K CB -0.069 32.276 32.500 -0.258 0.000 0.739 171 K HN 0.696 nan 8.250 nan 0.000 0.457 172 Y N -0.129 120.112 120.300 -0.098 0.000 2.563 172 Y HA 0.261 4.810 4.550 -0.001 0.000 0.351 172 Y C -2.692 173.126 175.900 -0.137 0.000 1.087 172 Y CA -3.133 54.908 58.100 -0.099 0.000 1.272 172 Y CB 1.082 39.490 38.460 -0.087 0.000 1.095 172 Y HN -0.090 nan 8.280 nan 0.000 0.620 173 P HA 0.375 nan 4.420 nan 0.000 0.277 173 P C -0.851 176.457 177.300 0.014 0.000 1.240 173 P CA -0.228 62.855 63.100 -0.029 0.000 0.798 173 P CB 1.669 33.368 31.700 -0.001 0.000 0.979 174 V N 1.412 121.330 119.914 0.005 0.000 2.752 174 V HA 0.558 4.677 4.120 -0.001 0.000 0.302 174 V C 0.172 176.405 176.094 0.231 0.000 1.133 174 V CA -0.641 61.765 62.300 0.175 0.000 0.919 174 V CB 2.129 34.055 31.823 0.171 0.000 1.026 174 V HN 0.712 nan 8.190 nan 0.000 0.429 175 G N 4.068 113.037 108.800 0.281 0.000 2.343 175 G HA2 0.716 4.676 3.960 -0.001 0.000 0.319 175 G HA3 0.716 4.676 3.960 -0.001 0.000 0.319 175 G C -0.712 174.349 174.900 0.267 0.000 1.126 175 G CA -0.397 44.880 45.100 0.296 0.000 0.889 175 G HN 0.640 nan 8.290 nan 0.000 0.457 176 I N 2.151 122.889 120.570 0.279 0.000 2.503 176 I HA 0.154 4.323 4.170 -0.001 0.000 0.277 176 I C -0.038 176.211 176.117 0.219 0.000 1.078 176 I CA -0.568 60.848 61.300 0.193 0.000 1.184 176 I CB 1.318 39.417 38.000 0.164 0.000 1.353 176 I HN 0.433 nan 8.210 nan 0.000 0.490 177 E N 5.113 125.446 120.200 0.222 0.000 2.373 177 E HA 0.497 4.846 4.350 -0.001 0.000 0.263 177 E C -1.159 175.531 176.600 0.149 0.000 1.073 177 E CA -0.124 56.421 56.400 0.241 0.000 0.894 177 E CB 1.224 31.060 29.700 0.227 0.000 1.008 177 E HN 0.252 nan 8.360 nan 0.000 0.420 178 V N 2.810 122.811 119.914 0.145 0.000 2.697 178 V HA 0.772 4.892 4.120 -0.001 0.000 0.296 178 V C 0.065 176.202 176.094 0.071 0.000 1.140 178 V CA -0.228 62.124 62.300 0.086 0.000 0.921 178 V CB 1.245 33.113 31.823 0.075 0.000 1.036 178 V HN 0.783 nan 8.190 nan 0.000 0.438 179 G N 4.382 113.201 108.800 0.032 0.000 2.606 179 G HA2 0.785 4.744 3.960 -0.001 0.000 0.300 179 G HA3 0.785 4.744 3.960 -0.001 0.000 0.300 179 G C -3.462 171.429 174.900 -0.014 0.000 1.360 179 G CA -1.006 44.096 45.100 0.003 0.000 0.783 179 G HN 0.486 nan 8.290 nan 0.000 0.484 180 P HA 0.304 nan 4.420 nan 0.000 0.279 180 P C -1.111 176.155 177.300 -0.057 0.000 1.239 180 P CA 0.050 63.119 63.100 -0.051 0.000 0.789 180 P CB 1.841 33.508 31.700 -0.055 0.000 0.933 181 Q N 3.219 122.966 119.800 -0.089 0.000 2.313 181 Q HA 0.356 4.696 4.340 -0.001 0.000 0.255 181 Q C -2.915 172.979 176.000 -0.177 0.000 0.944 181 Q CA -1.964 53.780 55.803 -0.098 0.000 0.881 181 Q CB 2.081 30.784 28.738 -0.057 0.000 1.375 181 Q HN 0.218 nan 8.270 nan 0.000 0.422 182 P HA -0.050 nan 4.420 nan 0.000 0.264 182 P C -0.915 176.291 177.300 -0.158 0.000 1.183 182 P CA 0.304 63.300 63.100 -0.174 0.000 0.763 182 P CB 0.354 31.998 31.700 -0.092 0.000 0.807 183 H N 1.920 120.981 119.070 -0.015 0.000 2.871 183 H HA 0.168 4.723 4.556 -0.001 0.000 0.355 183 H C 1.757 177.071 175.328 -0.023 0.000 1.092 183 H CA 1.442 57.484 56.048 -0.009 0.000 1.420 183 H CB -0.057 29.700 29.762 -0.008 0.000 1.400 183 H HN 0.806 nan 8.280 nan 0.000 0.604 184 G N 1.629 110.495 108.800 0.111 0.000 2.136 184 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.242 184 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.242 184 G C -0.244 174.651 174.900 -0.008 0.000 0.989 184 G CA 0.292 45.414 45.100 0.036 0.000 0.682 184 G HN 0.552 nan 8.290 nan 0.000 0.522 185 V N 0.504 120.406 119.914 -0.020 0.000 2.789 185 V HA 0.683 4.802 4.120 -0.001 0.000 0.311 185 V C 0.187 176.225 176.094 -0.093 0.000 1.073 185 V CA -0.883 61.381 62.300 -0.061 0.000 0.921 185 V CB 2.172 33.959 31.823 -0.061 0.000 1.009 185 V HN 0.253 nan 8.190 nan 0.000 0.426 186 L N 4.983 126.118 121.223 -0.148 0.000 2.298 186 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 186 L C -0.062 176.700 176.870 -0.180 0.000 1.013 186 L CA -0.419 54.289 54.840 -0.220 0.000 0.824 186 L CB 1.340 43.150 42.059 -0.416 0.000 1.221 186 L HN 0.542 nan 8.230 nan 0.000 0.418 187 R N 2.294 122.712 120.500 -0.137 0.000 2.295 187 R HA 0.411 4.750 4.340 -0.001 0.000 0.324 187 R C 0.836 177.077 176.300 -0.099 0.000 0.968 187 R CA -0.299 55.740 56.100 -0.101 0.000 0.837 187 R CB 1.854 32.112 30.300 -0.069 0.000 1.133 187 R HN 0.791 nan 8.270 nan 0.000 0.450 188 A N 3.097 125.863 122.820 -0.090 0.000 1.940 188 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 188 A C 1.508 179.068 177.584 -0.040 0.000 1.176 188 A CA 2.098 54.095 52.037 -0.067 0.000 0.631 188 A CB -0.346 18.625 19.000 -0.049 0.000 0.814 188 A HN 0.873 nan 8.150 nan 0.000 0.446 189 D N 0.355 120.733 120.400 -0.036 0.000 2.117 189 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 189 D C 1.628 177.918 176.300 -0.016 0.000 0.987 189 D CA 1.212 55.199 54.000 -0.022 0.000 0.829 189 D CB -0.590 40.197 40.800 -0.021 0.000 0.961 189 D HN 0.378 nan 8.370 nan 0.000 0.460 190 I N 0.321 120.877 120.570 -0.024 0.000 2.315 190 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 190 I C 2.625 178.740 176.117 -0.003 0.000 1.117 190 I CA 0.470 61.762 61.300 -0.012 0.000 1.404 190 I CB -0.754 37.235 38.000 -0.019 0.000 1.071 190 I HN 0.088 nan 8.210 nan 0.000 0.419 191 L N 0.456 121.668 121.223 -0.018 0.000 2.046 191 L HA -0.267 4.072 4.340 -0.001 0.000 0.208 191 L C 2.232 179.112 176.870 0.016 0.000 1.077 191 L CA 1.678 56.516 54.840 -0.004 0.000 0.747 191 L CB -0.407 41.644 42.059 -0.014 0.000 0.896 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 D N -1.004 119.402 120.400 0.010 0.000 2.144 192 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 192 D C 1.177 177.495 176.300 0.029 0.000 0.978 192 D CA 0.681 54.694 54.000 0.021 0.000 0.833 192 D CB 0.202 41.009 40.800 0.012 0.000 0.961 192 D HN 0.315 nan 8.370 nan 0.000 0.470 199 K N 0.404 120.694 120.400 -0.183 0.000 2.025 199 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 199 K C 1.930 178.439 176.600 -0.151 0.000 1.049 199 K CA 1.611 57.772 56.287 -0.211 0.000 0.933 199 K CB 0.033 32.361 32.500 -0.286 0.000 0.714 199 K HN 0.359 nan 8.250 nan 0.000 0.438 200 H N -0.370 118.723 119.070 0.038 0.000 2.462 200 H HA 0.032 4.587 4.556 -0.001 0.000 0.292 200 H C 1.891 177.356 175.328 0.229 0.000 1.049 200 H CA 1.155 57.302 56.048 0.165 0.000 1.334 200 H CB 0.066 29.883 29.762 0.092 0.000 1.404 200 H HN 0.378 nan 8.280 nan 0.000 0.544 201 A N 1.093 124.004 122.820 0.152 0.000 1.855 201 A HA -0.029 4.290 4.320 -0.001 0.000 0.213 201 A C 2.600 180.286 177.584 0.170 0.000 1.195 201 A CA 0.554 52.671 52.037 0.133 0.000 0.610 201 A CB -0.809 18.138 19.000 -0.088 0.000 0.837 201 A HN 0.244 nan 8.150 nan 0.000 0.444 202 L N -0.224 120.995 121.223 -0.006 0.000 2.127 202 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 202 L C 1.961 178.874 176.870 0.072 0.000 1.089 202 L CA 1.394 56.254 54.840 0.033 0.000 0.757 202 L CB -0.674 41.326 42.059 -0.098 0.000 0.899 202 L HN 0.318 nan 8.230 nan 0.000 0.434 203 D N -0.331 120.126 120.400 0.096 0.000 2.117 203 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 203 D C 1.857 178.202 176.300 0.076 0.000 0.982 203 D CA 1.026 55.093 54.000 0.112 0.000 0.828 203 D CB -0.210 40.717 40.800 0.211 0.000 0.967 203 D HN 0.221 nan 8.370 nan 0.000 0.464 204 F N 1.529 121.421 119.950 -0.096 0.000 2.095 204 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 204 F C 2.050 177.795 175.800 -0.092 0.000 1.104 204 F CA 1.320 59.118 58.000 -0.337 0.000 1.232 204 F CB -0.306 38.446 39.000 -0.414 0.000 0.987 204 F HN -0.103 nan 8.300 nan 0.000 0.475 205 I N 0.108 120.680 120.570 0.004 0.000 2.226 205 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 205 I C 2.558 178.680 176.117 0.008 0.000 1.100 205 I CA 1.787 63.095 61.300 0.013 0.000 1.374 205 I CB -0.803 37.306 38.000 0.181 0.000 1.057 205 I HN 0.314 nan 8.210 nan 0.000 0.413 206 Q N 0.654 120.453 119.800 -0.002 0.000 2.119 206 Q HA -0.171 4.168 4.340 -0.001 0.000 0.201 206 Q C 2.419 178.400 176.000 -0.031 0.000 0.972 206 Q CA 1.106 56.902 55.803 -0.011 0.000 0.847 206 Q CB 0.175 28.901 28.738 -0.020 0.000 0.903 206 Q HN 0.322 nan 8.270 nan 0.000 0.433 207 R N -0.071 120.397 120.500 -0.053 0.000 2.062 207 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 207 R C 2.058 178.326 176.300 -0.053 0.000 1.136 207 R CA 1.111 57.180 56.100 -0.052 0.000 0.948 207 R CB -1.281 29.012 30.300 -0.012 0.000 0.845 207 R HN 0.344 nan 8.270 nan 0.000 0.430 208 F N 2.820 122.639 119.950 -0.218 0.000 2.184 208 F HA -0.263 4.263 4.527 -0.001 0.000 0.301 208 F C 1.538 177.298 175.800 -0.067 0.000 1.076 208 F CA 1.426 59.357 58.000 -0.115 0.000 1.295 208 F CB -0.127 38.606 39.000 -0.446 0.000 1.026 208 F HN -0.004 nan 8.300 nan 0.000 0.494 209 N N 0.785 119.433 118.700 -0.087 0.000 2.092 209 N HA -0.142 4.597 4.740 -0.001 0.000 0.189 209 N C 1.619 177.018 175.510 -0.186 0.000 1.040 209 N CA 1.585 54.549 53.050 -0.144 0.000 0.845 209 N CB -0.811 37.663 38.487 -0.022 0.000 1.017 209 N HN 0.429 nan 8.380 nan 0.000 0.426 210 E N 0.188 120.311 120.200 -0.129 0.000 2.492 210 E HA -0.093 4.256 4.350 -0.001 0.000 0.204 210 E C 0.436 176.941 176.600 -0.158 0.000 1.073 210 E CA 0.565 56.893 56.400 -0.120 0.000 0.887 210 E CB -0.273 29.375 29.700 -0.086 0.000 0.813 210 E HN 0.539 nan 8.360 nan 0.000 0.562 211 G N 1.902 110.564 108.800 -0.229 0.000 2.132 211 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.234 211 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.234 211 G C 0.468 175.214 174.900 -0.258 0.000 0.989 211 G CA 0.261 45.216 45.100 -0.242 0.000 0.676 211 G HN 0.260 nan 8.290 nan 0.000 0.522 212 K N 1.434 121.647 120.400 -0.311 0.000 3.233 212 K HA 0.184 4.504 4.320 -0.001 0.000 0.283 212 K C 0.678 176.875 176.600 -0.671 0.000 1.209 212 K CA -0.169 55.864 56.287 -0.423 0.000 1.197 212 K CB -0.428 31.807 32.500 -0.442 0.000 1.431 212 K HN 0.628 nan 8.250 nan 0.000 0.326 213 E N 0.641 120.603 120.200 -0.397 0.000 3.048 213 E HA -0.194 4.155 4.350 -0.001 0.000 0.280 213 E C -0.639 175.754 176.600 -0.346 0.000 0.905 213 E CA 0.801 57.048 56.400 -0.254 0.000 0.977 213 E CB 0.147 29.769 29.700 -0.130 0.000 0.954 213 E HN 0.201 nan 8.360 nan 0.000 0.500 214 F N 3.208 123.189 119.950 0.051 0.000 2.404 214 F HA 0.300 4.826 4.527 -0.001 0.000 0.339 214 F C -1.819 174.006 175.800 0.042 0.000 1.105 214 F CA -2.599 55.445 58.000 0.073 0.000 1.087 214 F CB 0.841 39.925 39.000 0.141 0.000 1.143 214 F HN 0.248 nan 8.300 nan 0.000 0.491 215 P HA 0.177 nan 4.420 nan 0.000 0.272 215 P C -2.622 174.715 177.300 0.061 0.000 1.240 215 P CA -1.183 61.964 63.100 0.079 0.000 0.791 215 P CB 0.092 31.821 31.700 0.048 0.000 0.978 216 P HA 0.137 nan 4.420 nan 0.000 0.271 216 P C -0.769 176.510 177.300 -0.035 0.000 1.216 216 P CA 0.239 63.345 63.100 0.010 0.000 0.776 216 P CB 0.166 31.876 31.700 0.016 0.000 0.881 217 C N 0.324 119.588 119.300 -0.061 0.000 3.275 217 C HA 0.863 5.322 4.460 -0.001 0.000 0.345 217 C C -0.893 174.076 174.990 -0.036 0.000 1.257 217 C CA -0.904 58.062 59.018 -0.087 0.000 1.203 217 C CB 0.902 28.463 27.740 -0.297 0.000 1.492 217 C HN 0.677 nan 8.230 nan 0.000 0.484 218 A N 1.254 124.093 122.820 0.032 0.000 2.344 218 A HA 1.015 5.334 4.320 -0.001 0.000 0.307 218 A C -0.504 177.151 177.584 0.118 0.000 1.151 218 A CA -0.548 51.520 52.037 0.052 0.000 0.842 218 A CB 1.056 20.074 19.000 0.030 0.000 1.350 218 A HN 2.048 nan 8.150 nan 0.000 0.459 219 I N -2.343 118.271 120.570 0.074 0.000 2.865 219 I HA 0.606 4.775 4.170 -0.001 0.000 0.302 219 I C -1.509 174.619 176.117 0.018 0.000 1.140 219 I CA -0.881 60.459 61.300 0.066 0.000 1.021 219 I CB 2.190 40.244 38.000 0.090 0.000 1.233 219 I HN 0.354 nan 8.210 nan 0.000 0.427 220 D N 3.294 123.686 120.400 -0.013 0.000 2.264 220 D HA 0.566 5.205 4.640 -0.001 0.000 0.250 220 D C -0.340 175.940 176.300 -0.033 0.000 1.113 220 D CA 0.151 54.110 54.000 -0.069 0.000 0.871 220 D CB 1.787 42.521 40.800 -0.109 0.000 1.167 220 D HN 0.629 nan 8.370 nan 0.000 0.447 221 V N 0.356 120.232 119.914 -0.064 0.000 3.160 221 V HA 0.626 4.746 4.120 -0.001 0.000 0.310 221 V C -1.478 174.593 176.094 -0.038 0.000 1.181 221 V CA -0.874 61.476 62.300 0.083 0.000 1.047 221 V CB 1.585 33.487 31.823 0.132 0.000 1.068 221 V HN 0.321 nan 8.190 nan 0.000 0.441 222 Y N 1.108 121.488 120.300 0.133 0.000 2.334 222 Y HA 0.628 5.177 4.550 -0.001 0.000 0.336 222 Y C 0.284 176.378 175.900 0.324 0.000 0.960 222 Y CA -0.613 57.622 58.100 0.224 0.000 1.164 222 Y CB 1.674 40.377 38.460 0.404 0.000 1.155 222 Y HN 0.754 nan 8.280 nan 0.000 0.478 223 K N 5.079 125.668 120.400 0.315 0.000 2.234 223 K HA 0.415 4.735 4.320 -0.001 0.000 0.277 223 K C 0.057 176.837 176.600 0.301 0.000 1.038 223 K CA -0.498 55.943 56.287 0.256 0.000 0.888 223 K CB 0.953 33.542 32.500 0.148 0.000 1.091 223 K HN 0.849 nan 8.250 nan 0.000 0.467 227 K N 0.888 121.230 120.400 -0.096 0.000 2.218 227 K HA 0.480 4.799 4.320 -0.001 0.000 0.276 227 K C -0.807 175.639 176.600 -0.256 0.000 1.022 227 K CA -0.654 55.528 56.287 -0.175 0.000 0.946 227 K CB 1.679 34.081 32.500 -0.165 0.000 1.000 227 K HN 0.273 nan 8.250 nan 0.000 0.468 228 V N 3.031 122.677 119.914 -0.447 0.000 2.357 228 V HA 0.074 4.194 4.120 -0.001 0.000 0.284 228 V C -0.080 175.790 176.094 -0.372 0.000 1.018 228 V CA -0.784 61.227 62.300 -0.482 0.000 0.841 228 V CB 1.298 32.565 31.823 -0.926 0.000 0.991 228 V HN 0.767 nan 8.190 nan 0.000 0.437 229 D N 2.621 122.890 120.400 -0.219 0.000 2.414 229 D HA 0.206 4.845 4.640 -0.001 0.000 0.251 229 D C -0.731 175.435 176.300 -0.225 0.000 1.252 229 D CA 0.007 53.906 54.000 -0.168 0.000 0.999 229 D CB 0.585 41.335 40.800 -0.082 0.000 1.093 229 D HN 0.391 nan 8.370 nan 0.000 0.515 230 Y N -0.166 120.033 120.300 -0.169 0.000 2.308 230 Y HA 0.319 4.869 4.550 -0.001 0.000 0.329 230 Y C -1.579 174.115 175.900 -0.344 0.000 1.111 230 Y CA -1.871 56.026 58.100 -0.339 0.000 1.179 230 Y CB 1.220 39.540 38.460 -0.234 0.000 1.201 230 Y HN 0.206 nan 8.280 nan 0.000 0.483 231 P HA 0.187 nan 4.420 nan 0.000 0.268 231 P C -0.923 176.317 177.300 -0.099 0.000 1.204 231 P CA 0.036 63.014 63.100 -0.202 0.000 0.768 231 P CB 0.619 32.170 31.700 -0.249 0.000 0.842 232 R N 2.184 122.651 120.500 -0.055 0.000 2.750 232 R HA 0.408 4.748 4.340 -0.001 0.000 0.281 232 R C -0.069 176.216 176.300 -0.025 0.000 0.972 232 R CA -0.980 55.102 56.100 -0.031 0.000 0.912 232 R CB 1.397 31.689 30.300 -0.013 0.000 1.187 232 R HN 0.391 nan 8.270 nan 0.000 0.464 233 N N 2.005 120.694 118.700 -0.019 0.000 2.415 233 N HA -0.049 4.690 4.740 -0.001 0.000 0.248 233 N C 0.817 176.321 175.510 -0.010 0.000 1.271 233 N CA 0.052 53.095 53.050 -0.013 0.000 0.913 233 N CB 0.635 39.116 38.487 -0.010 0.000 1.129 233 N HN 0.581 nan 8.380 nan 0.000 0.444 234 E N 0.663 120.859 120.200 -0.008 0.000 2.233 234 E HA -0.176 4.173 4.350 -0.001 0.000 0.199 234 E C 1.369 177.966 176.600 -0.004 0.000 1.004 234 E CA 1.078 57.474 56.400 -0.006 0.000 0.819 234 E CB -0.287 29.411 29.700 -0.004 0.000 0.738 234 E HN 0.444 nan 8.360 nan 0.000 0.478 235 S N -0.630 115.067 115.700 -0.004 0.000 2.404 235 S HA -0.019 4.450 4.470 -0.001 0.000 0.216 235 S C 1.796 176.395 174.600 -0.002 0.000 1.039 235 S CA 1.807 60.005 58.200 -0.003 0.000 1.062 235 S CB -0.287 62.911 63.200 -0.004 0.000 1.046 235 S HN 0.567 nan 8.310 nan 0.000 0.415 236 G N 0.872 109.671 108.800 -0.002 0.000 3.897 236 G HA2 0.011 3.970 3.960 -0.001 0.000 0.207 236 G HA3 0.011 3.970 3.960 -0.001 0.000 0.207 236 G C -0.750 174.151 174.900 0.001 0.000 0.872 236 G CA 0.044 45.145 45.100 0.002 0.000 0.872 236 G HN 0.532 nan 8.290 nan 0.000 0.442 237 D N 1.861 122.259 120.400 -0.004 0.000 2.313 237 D HA 0.436 5.075 4.640 -0.001 0.000 0.247 237 D C 0.930 177.216 176.300 -0.022 0.000 1.094 237 D CA -0.392 53.603 54.000 -0.010 0.000 0.925 237 D CB 1.874 42.667 40.800 -0.011 0.000 1.188 237 D HN 0.123 nan 8.370 nan 0.000 0.430 238 V N -0.209 119.678 119.914 -0.045 0.000 3.287 238 V HA 0.324 4.443 4.120 -0.001 0.000 0.306 238 V C 1.238 177.310 176.094 -0.038 0.000 1.103 238 V CA 0.183 62.444 62.300 -0.065 0.000 1.159 238 V CB 0.782 32.499 31.823 -0.177 0.000 1.036 238 V HN 0.888 nan 8.190 nan 0.000 0.487 239 A N 1.056 123.856 122.820 -0.033 0.000 2.589 239 A HA 0.829 5.148 4.320 -0.001 0.000 0.283 239 A C 0.370 177.959 177.584 0.007 0.000 1.187 239 A CA 0.504 52.533 52.037 -0.014 0.000 0.957 239 A CB 0.065 19.054 19.000 -0.018 0.000 1.175 239 A HN 1.591 nan 8.150 nan 0.000 0.532 240 A N -0.876 121.959 122.820 0.026 0.000 2.567 240 A HA 0.614 4.934 4.320 -0.001 0.000 0.291 240 A C -1.068 176.631 177.584 0.192 0.000 1.048 240 A CA 0.083 52.178 52.037 0.097 0.000 0.661 240 A CB 0.420 19.480 19.000 0.099 0.000 1.288 240 A HN 1.433 nan 8.150 nan 0.000 0.424 241 V N -0.527 119.536 119.914 0.250 0.000 2.735 241 V HA 0.716 4.835 4.120 -0.001 0.000 0.310 241 V C 0.057 176.366 176.094 0.358 0.000 1.061 241 V CA -1.190 61.291 62.300 0.303 0.000 0.913 241 V CB 1.512 33.437 31.823 0.171 0.000 1.005 241 V HN 0.861 nan 8.190 nan 0.000 0.428 242 I N 4.304 125.109 120.570 0.393 0.000 3.114 242 I HA -0.073 4.096 4.170 -0.001 0.000 0.320 242 I C 1.055 177.237 176.117 0.108 0.000 1.230 242 I CA 0.924 62.343 61.300 0.198 0.000 1.440 242 I CB -0.905 37.178 38.000 0.139 0.000 1.334 242 I HN 0.900 nan 8.210 nan 0.000 0.532 243 H N 10.417 129.465 119.070 -0.037 0.000 2.928 243 H HA 0.028 4.583 4.556 -0.001 0.000 0.338 243 H C -1.365 173.934 175.328 -0.047 0.000 1.047 243 H CA -0.983 55.046 56.048 -0.032 0.000 1.435 243 H CB 1.311 31.030 29.762 -0.071 0.000 1.428 243 H HN 0.362 nan 8.280 nan 0.000 0.590 244 P HA -0.208 nan 4.420 nan 0.000 0.216 244 P C 0.897 178.227 177.300 0.049 0.000 1.154 244 P CA 1.346 64.399 63.100 -0.078 0.000 0.865 244 P CB 0.438 32.043 31.700 -0.158 0.000 0.789 245 N N -0.415 118.426 118.700 0.235 0.000 2.289 245 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 245 N C 1.759 177.280 175.510 0.018 0.000 1.016 245 N CA 0.683 53.812 53.050 0.132 0.000 0.872 245 N CB -0.909 37.660 38.487 0.136 0.000 0.973 245 N HN 0.174 nan 8.380 nan 0.000 0.433 246 L N 1.027 122.248 121.223 -0.003 0.000 2.202 246 L HA 0.113 4.452 4.340 -0.001 0.000 0.205 246 L C 0.506 177.301 176.870 -0.125 0.000 1.083 246 L CA 0.731 55.487 54.840 -0.141 0.000 0.790 246 L CB -0.835 41.065 42.059 -0.265 0.000 0.942 246 L HN -0.023 nan 8.230 nan 0.000 0.452 247 Q N 1.342 121.101 119.800 -0.067 0.000 2.398 247 Q HA -0.087 4.253 4.340 -0.001 0.000 0.329 247 Q C 0.157 176.121 176.000 -0.059 0.000 1.079 247 Q CA 1.339 57.111 55.803 -0.052 0.000 1.041 247 Q CB -0.275 28.451 28.738 -0.020 0.000 1.084 247 Q HN 0.497 nan 8.270 nan 0.000 0.386 248 D N 2.523 122.881 120.400 -0.070 0.000 3.079 248 D HA -0.173 4.466 4.640 -0.001 0.000 0.214 248 D C -0.577 175.672 176.300 -0.085 0.000 1.145 248 D CA 0.895 54.853 54.000 -0.071 0.000 0.958 248 D CB -0.553 40.222 40.800 -0.043 0.000 1.117 248 D HN 0.667 nan 8.370 nan 0.000 0.416 249 Q N 0.922 120.654 119.800 -0.114 0.000 2.375 249 Q HA 0.177 4.516 4.340 -0.001 0.000 0.316 249 Q C -0.528 175.380 176.000 -0.154 0.000 0.927 249 Q CA 0.019 55.760 55.803 -0.104 0.000 1.029 249 Q CB -0.155 28.524 28.738 -0.098 0.000 1.202 249 Q HN 0.367 nan 8.270 nan 0.000 0.431 250 D N -0.236 120.016 120.400 -0.247 0.000 2.455 250 D HA -0.030 4.609 4.640 -0.001 0.000 0.241 250 D C 0.176 176.262 176.300 -0.356 0.000 1.138 250 D CA 0.509 54.207 54.000 -0.503 0.000 0.877 250 D CB 0.233 40.530 40.800 -0.838 0.000 1.187 250 D HN 0.266 nan 8.370 nan 0.000 0.451 251 W N -0.727 120.531 121.300 -0.069 0.000 0.883 251 W HA -0.268 4.391 4.660 -0.001 0.000 0.225 251 W C 0.293 176.962 176.519 0.249 0.000 0.945 251 W CA -0.078 57.289 57.345 0.037 0.000 0.357 251 W CB -1.284 28.102 29.460 -0.124 0.000 1.943 251 W HN 0.219 nan 8.180 nan 0.000 1.179 252 K N 3.322 123.890 120.400 0.279 0.000 2.297 252 K HA 0.191 4.510 4.320 -0.001 0.000 0.286 252 K C -1.839 174.782 176.600 0.036 0.000 1.053 252 K CA -1.540 54.860 56.287 0.187 0.000 0.940 252 K CB 0.283 32.829 32.500 0.075 0.000 1.019 252 K HN -0.270 nan 8.250 nan 0.000 0.475 253 P HA -0.132 nan 4.420 nan 0.000 0.263 253 P C -0.855 176.114 177.300 -0.553 0.000 1.175 253 P CA -0.011 62.788 63.100 -0.502 0.000 0.761 253 P CB 0.490 31.935 31.700 -0.426 0.000 0.794 254 L N 4.632 125.479 121.223 -0.627 0.000 2.334 254 L HA 0.460 4.800 4.340 -0.001 0.000 0.276 254 L C -0.131 176.350 176.870 -0.648 0.000 1.014 254 L CA -0.530 53.979 54.840 -0.552 0.000 0.815 254 L CB 1.146 43.001 42.059 -0.340 0.000 1.268 254 L HN 0.386 nan 8.230 nan 0.000 0.428 255 H N 4.034 123.032 119.070 -0.120 0.000 2.529 255 H HA 0.335 4.890 4.556 -0.001 0.000 0.348 255 H C -2.049 173.235 175.328 -0.072 0.000 1.152 255 H CA -1.938 54.056 56.048 -0.089 0.000 1.202 255 H CB 1.398 31.115 29.762 -0.075 0.000 1.562 255 H HN 0.417 nan 8.280 nan 0.000 0.515 256 P HA -0.215 nan 4.420 nan 0.000 0.222 256 P C 1.368 178.677 177.300 0.015 0.000 1.155 256 P CA 2.271 65.387 63.100 0.027 0.000 0.890 256 P CB 0.038 31.756 31.700 0.031 0.000 0.790 257 G N -2.351 106.462 108.800 0.021 0.000 3.141 257 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.218 257 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.218 257 G C -0.044 174.838 174.900 -0.030 0.000 1.170 257 G CA -0.100 44.998 45.100 -0.004 0.000 0.769 257 G HN 0.181 nan 8.290 nan 0.000 0.546 258 D N 1.596 121.974 120.400 -0.037 0.000 2.345 258 D HA 0.242 4.882 4.640 -0.001 0.000 0.247 258 D C -2.174 174.020 176.300 -0.177 0.000 1.108 258 D CA -1.494 52.447 54.000 -0.098 0.000 0.894 258 D CB 1.709 42.452 40.800 -0.095 0.000 1.203 258 D HN 0.080 nan 8.370 nan 0.000 0.430 259 P HA 0.028 nan 4.420 nan 0.000 0.276 259 P C 0.182 177.238 177.300 -0.406 0.000 1.243 259 P CA -0.138 62.692 63.100 -0.449 0.000 0.768 259 P CB 1.353 32.447 31.700 -1.009 0.000 0.856 260 V N 3.088 122.837 119.914 -0.276 0.000 3.090 260 V HA 0.204 4.323 4.120 -0.001 0.000 0.237 260 V C 0.419 176.239 176.094 -0.457 0.000 1.209 260 V CA 1.097 63.142 62.300 -0.424 0.000 1.209 260 V CB -0.245 31.278 31.823 -0.500 0.000 0.971 260 V HN 0.317 nan 8.190 nan 0.000 0.477 261 F N -1.068 118.936 119.950 0.091 0.000 2.611 261 F HA 0.796 5.322 4.527 -0.001 0.000 0.324 261 F C -0.439 175.464 175.800 0.172 0.000 1.061 261 F CA -1.125 56.958 58.000 0.139 0.000 0.954 261 F CB 1.992 41.067 39.000 0.125 0.000 1.301 261 F HN -0.274 nan 8.300 nan 0.000 0.482 262 V N 1.226 121.360 119.914 0.366 0.000 2.891 262 V HA 0.577 4.696 4.120 -0.001 0.000 0.304 262 V C -0.821 175.372 176.094 0.165 0.000 1.171 262 V CA -0.549 61.890 62.300 0.232 0.000 0.943 262 V CB 2.100 34.013 31.823 0.150 0.000 1.037 262 V HN 0.922 nan 8.190 nan 0.000 0.427 263 S N 6.023 121.795 115.700 0.119 0.000 2.669 263 S HA 0.499 4.968 4.470 -0.001 0.000 0.270 263 S C 1.010 175.644 174.600 0.056 0.000 1.225 263 S CA -0.672 57.576 58.200 0.079 0.000 0.991 263 S CB 1.285 64.520 63.200 0.060 0.000 0.987 263 S HN 0.754 nan 8.310 nan 0.000 0.552 264 L N 0.254 121.501 121.223 0.041 0.000 2.362 264 L HA -0.067 4.272 4.340 -0.001 0.000 0.219 264 L C 1.205 178.089 176.870 0.024 0.000 1.134 264 L CA 1.069 55.926 54.840 0.027 0.000 0.807 264 L CB -0.764 41.306 42.059 0.020 0.000 0.927 264 L HN 0.685 nan 8.230 nan 0.000 0.447 265 D N -0.091 120.326 120.400 0.028 0.000 2.317 265 D HA 0.017 4.656 4.640 -0.001 0.000 0.211 265 D C 1.590 177.907 176.300 0.028 0.000 0.966 265 D CA 1.050 55.065 54.000 0.024 0.000 0.876 265 D CB 0.157 40.972 40.800 0.025 0.000 0.927 265 D HN 0.328 nan 8.370 nan 0.000 0.519 266 G N 0.351 109.173 108.800 0.037 0.000 2.159 266 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.227 266 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.227 266 G C 0.384 175.320 174.900 0.060 0.000 0.986 266 G CA 0.040 45.164 45.100 0.041 0.000 0.651 266 G HN 0.369 nan 8.290 nan 0.000 0.523 267 K N 0.716 121.155 120.400 0.065 0.000 2.355 267 K HA 0.547 4.866 4.320 -0.001 0.000 0.270 267 K C 0.146 176.812 176.600 0.110 0.000 1.003 267 K CA -0.149 56.183 56.287 0.074 0.000 0.957 267 K CB 1.039 33.577 32.500 0.063 0.000 0.939 267 K HN 0.261 nan 8.250 nan 0.000 0.482 268 V N 6.240 126.222 119.914 0.112 0.000 2.417 268 V HA 0.390 4.509 4.120 -0.001 0.000 0.291 268 V C -0.237 175.924 176.094 0.112 0.000 1.024 268 V CA -0.727 61.661 62.300 0.147 0.000 0.861 268 V CB 1.263 33.166 31.823 0.133 0.000 0.985 268 V HN 0.675 nan 8.190 nan 0.000 0.436 269 I N 8.260 128.920 120.570 0.150 0.000 2.307 269 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 269 I C -2.103 174.071 176.117 0.094 0.000 1.021 269 I CA -1.760 59.627 61.300 0.147 0.000 1.224 269 I CB 1.910 40.058 38.000 0.246 0.000 1.376 269 I HN 0.434 nan 8.210 nan 0.000 0.470 270 P HA 0.076 nan 4.420 nan 0.000 0.276 270 P C 0.690 178.001 177.300 0.018 0.000 1.252 270 P CA -0.575 62.519 63.100 -0.010 0.000 0.802 270 P CB 1.568 33.259 31.700 -0.014 0.000 1.035 271 L N 1.318 122.529 121.223 -0.021 0.000 2.013 271 L HA -0.029 4.311 4.340 -0.001 0.000 0.212 271 L C 1.254 178.150 176.870 0.044 0.000 1.073 271 L CA 3.030 57.876 54.840 0.009 0.000 0.753 271 L CB -1.531 40.508 42.059 -0.034 0.000 0.890 271 L HN 0.885 nan 8.230 nan 0.000 0.432 272 G N -2.257 106.560 108.800 0.029 0.000 2.584 272 G HA2 0.279 4.239 3.960 -0.001 0.000 0.229 272 G HA3 0.279 4.239 3.960 -0.001 0.000 0.229 272 G C 0.704 175.622 174.900 0.030 0.000 1.320 272 G CA -0.098 45.022 45.100 0.033 0.000 0.891 272 G HN 1.727 nan 8.290 nan 0.000 0.573 273 G N -1.223 107.595 108.800 0.029 0.000 2.749 273 G HA2 0.251 4.210 3.960 -0.001 0.000 0.242 273 G HA3 0.251 4.210 3.960 -0.001 0.000 0.242 273 G C 0.281 175.195 174.900 0.023 0.000 1.364 273 G CA 1.104 46.220 45.100 0.026 0.000 0.888 273 G HN 2.516 nan 8.290 nan 0.000 0.566 274 D N -2.004 118.410 120.400 0.023 0.000 2.503 274 D HA 0.368 5.007 4.640 -0.001 0.000 0.218 274 D C 0.875 177.190 176.300 0.026 0.000 1.183 274 D CA 0.586 54.600 54.000 0.023 0.000 0.827 274 D CB -0.388 40.424 40.800 0.021 0.000 1.034 274 D HN 1.130 nan 8.370 nan 0.000 0.510 275 C N -1.177 118.137 119.300 0.024 0.000 2.802 275 C HA 0.828 5.287 4.460 -0.001 0.000 0.307 275 C C 0.086 175.073 174.990 -0.006 0.000 1.222 275 C CA -0.719 58.312 59.018 0.021 0.000 1.580 275 C CB 1.208 28.965 27.740 0.028 0.000 2.119 275 C HN 0.103 nan 8.230 nan 0.000 0.479 276 T N 2.744 117.283 114.554 -0.025 0.000 2.761 276 T HA 0.523 4.872 4.350 -0.001 0.000 0.296 276 T C 0.527 175.083 174.700 -0.240 0.000 0.934 276 T CA -0.083 61.929 62.100 -0.146 0.000 1.091 276 T CB 0.576 69.377 68.868 -0.112 0.000 0.896 276 T HN 1.253 nan 8.240 nan 0.000 0.515 277 V N 1.707 121.446 119.914 -0.293 0.000 3.204 277 V HA 0.752 4.872 4.120 -0.001 0.000 0.316 277 V C -1.556 174.264 176.094 -0.457 0.000 1.160 277 V CA -1.282 60.881 62.300 -0.228 0.000 1.044 277 V CB 1.313 33.140 31.823 0.007 0.000 1.136 277 V HN 0.724 nan 8.190 nan 0.000 0.455 278 Y N 1.499 121.858 120.300 0.099 0.000 2.341 278 Y HA 0.696 5.245 4.550 -0.001 0.000 0.338 278 Y C -2.485 173.479 175.900 0.106 0.000 0.965 278 Y CA -2.470 55.718 58.100 0.146 0.000 1.108 278 Y CB 2.168 40.837 38.460 0.348 0.000 1.180 278 Y HN 0.507 nan 8.280 nan 0.000 0.458 279 P HA 0.337 nan 4.420 nan 0.000 0.296 279 P C -1.006 176.169 177.300 -0.208 0.000 1.306 279 P CA -0.387 62.697 63.100 -0.026 0.000 0.818 279 P CB 2.082 33.604 31.700 -0.295 0.000 0.969 280 V N -0.384 119.414 119.914 -0.194 0.000 3.141 280 V HA 0.579 4.698 4.120 -0.001 0.000 0.312 280 V C -0.007 175.983 176.094 -0.173 0.000 1.157 280 V CA -1.063 60.905 62.300 -0.554 0.000 1.041 280 V CB 0.977 32.279 31.823 -0.869 0.000 1.071 280 V HN 0.383 nan 8.190 nan 0.000 0.441 281 F N -0.099 119.651 119.950 -0.333 0.000 3.048 281 F HA -0.171 4.355 4.527 -0.001 0.000 0.269 281 F C 0.534 176.337 175.800 0.005 0.000 0.960 281 F CA 0.936 58.883 58.000 -0.088 0.000 0.909 281 F CB -1.601 37.478 39.000 0.133 0.000 0.837 281 F HN 0.403 nan 8.300 nan 0.000 0.768 282 V N 1.474 121.412 119.914 0.039 0.000 2.485 282 V HA 0.032 4.151 4.120 -0.001 0.000 0.287 282 V C 1.285 177.436 176.094 0.095 0.000 1.022 282 V CA 0.320 62.644 62.300 0.040 0.000 1.067 282 V CB 0.851 32.595 31.823 -0.132 0.000 0.967 282 V HN 0.638 nan 8.190 nan 0.000 0.479 283 N N 2.619 121.419 118.700 0.167 0.000 2.714 283 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 283 N C -0.129 175.539 175.510 0.262 0.000 1.024 283 N CA 1.004 54.200 53.050 0.243 0.000 0.726 283 N CB -0.535 38.074 38.487 0.204 0.000 0.908 283 N HN 0.967 nan 8.380 nan 0.000 0.542 284 E N 0.010 120.368 120.200 0.262 0.000 2.200 284 E HA 0.653 5.002 4.350 -0.001 0.000 0.283 284 E C 1.141 177.906 176.600 0.277 0.000 1.015 284 E CA 0.132 56.627 56.400 0.159 0.000 0.819 284 E CB 0.794 30.450 29.700 -0.074 0.000 1.081 284 E HN 0.271 nan 8.360 nan 0.000 0.397 285 A N 5.005 127.966 122.820 0.236 0.000 1.892 285 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 285 A C 2.099 179.827 177.584 0.241 0.000 1.188 285 A CA 2.237 54.415 52.037 0.234 0.000 0.631 285 A CB -1.141 17.931 19.000 0.120 0.000 0.822 285 A HN 0.826 nan 8.150 nan 0.000 0.447 286 A N -2.022 120.867 122.820 0.115 0.000 2.125 286 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 286 A C 1.711 179.463 177.584 0.281 0.000 1.156 286 A CA 1.301 53.378 52.037 0.066 0.000 0.671 286 A CB -0.589 18.339 19.000 -0.121 0.000 0.794 286 A HN 0.591 nan 8.150 nan 0.000 0.459 287 Y N -2.355 118.066 120.300 0.202 0.000 2.466 287 Y HA 0.139 4.688 4.550 -0.001 0.000 0.272 287 Y C 1.440 177.473 175.900 0.222 0.000 1.169 287 Y CA -0.960 57.227 58.100 0.145 0.000 1.285 287 Y CB -1.024 37.472 38.460 0.059 0.000 1.078 287 Y HN 0.417 nan 8.280 nan 0.000 0.523 288 Y N 1.179 121.639 120.300 0.267 0.000 2.274 288 Y HA -0.226 4.323 4.550 -0.001 0.000 0.290 288 Y C 2.326 178.314 175.900 0.146 0.000 1.145 288 Y CA 1.813 60.035 58.100 0.202 0.000 1.203 288 Y CB -0.257 38.240 38.460 0.062 0.000 0.984 288 Y HN 0.378 nan 8.280 nan 0.000 0.533 289 E N -0.215 120.155 120.200 0.283 0.000 2.230 289 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 289 E C 1.545 178.220 176.600 0.126 0.000 0.987 289 E CA 0.682 57.187 56.400 0.175 0.000 0.841 289 E CB -0.247 29.545 29.700 0.154 0.000 0.783 289 E HN 0.282 nan 8.360 nan 0.000 0.481 290 K N 0.963 121.442 120.400 0.132 0.000 2.432 290 K HA 0.016 4.336 4.320 -0.001 0.000 0.196 290 K C -0.248 176.350 176.600 -0.004 0.000 1.038 290 K CA 0.477 56.781 56.287 0.027 0.000 0.986 290 K CB -0.045 32.418 32.500 -0.062 0.000 0.782 290 K HN 0.048 nan 8.250 nan 0.000 0.485 291 K N 1.352 121.787 120.400 0.059 0.000 3.335 291 K HA -0.170 4.149 4.320 -0.001 0.000 0.271 291 K C -0.712 175.867 176.600 -0.034 0.000 1.105 291 K CA 0.431 56.742 56.287 0.040 0.000 0.799 291 K CB -1.525 30.977 32.500 0.004 0.000 1.309 291 K HN 0.318 nan 8.250 nan 0.000 0.469 292 E N 0.073 120.266 120.200 -0.012 0.000 2.502 292 E HA 0.430 4.780 4.350 -0.001 0.000 0.261 292 E C 0.576 177.125 176.600 -0.085 0.000 0.974 292 E CA 0.235 56.570 56.400 -0.108 0.000 0.795 292 E CB 0.970 30.560 29.700 -0.184 0.000 1.385 292 E HN 0.330 nan 8.360 nan 0.000 0.400 293 A N 4.463 127.071 122.820 -0.353 0.000 1.969 293 A HA 0.125 4.444 4.320 -0.001 0.000 0.218 293 A C 0.282 177.915 177.584 0.081 0.000 1.169 293 A CA 1.377 53.102 52.037 -0.519 0.000 0.635 293 A CB -0.350 18.268 19.000 -0.638 0.000 0.810 293 A HN 0.597 nan 8.150 nan 0.000 0.445 294 F N -5.381 114.504 119.950 -0.108 0.000 2.842 294 F HA 0.673 5.199 4.527 -0.001 0.000 0.319 294 F C -0.737 175.057 175.800 -0.009 0.000 1.159 294 F CA -1.378 56.601 58.000 -0.034 0.000 0.902 294 F CB 0.653 39.588 39.000 -0.109 0.000 1.311 294 F HN 0.122 nan 8.300 nan 0.000 0.453 295 A N 1.540 124.453 122.820 0.155 0.000 2.330 295 A HA 0.720 5.040 4.320 -0.001 0.000 0.327 295 A C -0.953 176.735 177.584 0.175 0.000 1.155 295 A CA -1.000 51.079 52.037 0.071 0.000 0.803 295 A CB 0.995 20.103 19.000 0.180 0.000 1.208 295 A HN 0.688 nan 8.150 nan 0.000 0.477 296 K N 1.607 122.075 120.400 0.112 0.000 2.258 296 K HA 0.501 4.821 4.320 -0.001 0.000 0.284 296 K C -0.030 176.710 176.600 0.232 0.000 1.051 296 K CA -0.064 56.339 56.287 0.192 0.000 0.923 296 K CB 1.196 33.770 32.500 0.123 0.000 1.046 296 K HN 0.853 nan 8.250 nan 0.000 0.474 297 T N -1.411 113.327 114.554 0.307 0.000 2.901 297 T HA 0.334 4.683 4.350 -0.001 0.000 0.293 297 T C -0.306 174.618 174.700 0.374 0.000 1.084 297 T CA -0.814 61.503 62.100 0.362 0.000 1.008 297 T CB 1.925 71.086 68.868 0.489 0.000 1.170 297 T HN 0.386 nan 8.240 nan 0.000 0.509 298 T N 0.386 115.113 114.554 0.287 0.000 2.855 298 T HA 0.505 4.854 4.350 -0.001 0.000 0.281 298 T C -0.726 174.001 174.700 0.044 0.000 1.007 298 T CA -0.803 61.436 62.100 0.231 0.000 1.009 298 T CB 0.980 69.942 68.868 0.156 0.000 0.983 298 T HN 0.800 nan 8.240 nan 0.000 0.455 299 K N 4.392 124.710 120.400 -0.137 0.000 2.234 299 K HA 0.625 4.944 4.320 -0.001 0.000 0.277 299 K C -0.850 175.605 176.600 -0.240 0.000 1.038 299 K CA -0.668 55.314 56.287 -0.509 0.000 0.888 299 K CB 0.296 32.130 32.500 -1.111 0.000 1.091 299 K HN 0.568 nan 8.250 nan 0.000 0.467 300 L N 0.035 121.133 121.223 -0.209 0.000 2.669 300 L HA 0.617 4.956 4.340 -0.001 0.000 0.255 300 L C -0.886 175.929 176.870 -0.092 0.000 1.123 300 L CA -0.963 53.814 54.840 -0.104 0.000 0.941 300 L CB 1.623 43.659 42.059 -0.039 0.000 1.552 300 L HN 0.326 nan 8.230 nan 0.000 0.394 301 T N 1.201 115.726 114.554 -0.049 0.000 2.888 301 T HA 0.781 5.130 4.350 -0.001 0.000 0.284 301 T C -0.610 174.083 174.700 -0.011 0.000 1.017 301 T CA -0.325 61.756 62.100 -0.031 0.000 1.022 301 T CB 1.313 70.169 68.868 -0.020 0.000 1.013 301 T HN 0.509 nan 8.240 nan 0.000 0.465 302 L N 3.447 124.669 121.223 -0.002 0.000 2.372 302 L HA 0.430 4.770 4.340 -0.001 0.000 0.273 302 L C -0.260 176.612 176.870 0.002 0.000 0.989 302 L CA -1.083 53.757 54.840 0.000 0.000 0.841 302 L CB 1.265 43.324 42.059 0.000 0.000 1.225 302 L HN 0.551 nan 8.230 nan 0.000 0.414 303 N N 2.394 121.095 118.700 0.000 0.000 2.483 303 N HA 0.629 5.368 4.740 -0.001 0.000 0.269 303 N C -0.337 175.169 175.510 -0.006 0.000 1.209 303 N CA -0.287 52.764 53.050 0.001 0.000 0.969 303 N CB 2.047 40.536 38.487 0.003 0.000 1.173 303 N HN 0.618 nan 8.380 nan 0.000 0.475 304 A N 0.993 123.808 122.820 -0.008 0.000 2.381 304 A HA 0.360 4.679 4.320 -0.001 0.000 0.299 304 A C -0.174 177.415 177.584 0.009 0.000 1.049 304 A CA -0.804 51.228 52.037 -0.008 0.000 0.715 304 A CB 1.048 20.029 19.000 -0.032 0.000 1.222 304 A HN 0.527 nan 8.150 nan 0.000 0.428 305 K N 1.009 121.424 120.400 0.026 0.000 2.380 305 K HA 0.228 4.547 4.320 -0.001 0.000 0.267 305 K C 0.842 177.480 176.600 0.064 0.000 0.990 305 K CA 0.148 56.459 56.287 0.041 0.000 0.946 305 K CB 0.518 33.047 32.500 0.048 0.000 0.937 305 K HN 0.704 nan 8.250 nan 0.000 0.491 306 S N 1.637 117.379 115.700 0.069 0.000 2.563 306 S HA 0.179 4.648 4.470 -0.001 0.000 0.284 306 S C 0.012 174.701 174.600 0.148 0.000 1.331 306 S CA -0.538 57.724 58.200 0.103 0.000 1.047 306 S CB -0.024 63.222 63.200 0.078 0.000 0.859 306 S HN 0.485 nan 8.310 nan 0.000 0.514 307 I N 1.238 121.947 120.570 0.232 0.000 3.174 307 I HA 0.887 5.056 4.170 -0.001 0.000 0.313 307 I C -0.752 175.572 176.117 0.344 0.000 1.155 307 I CA -1.387 60.102 61.300 0.315 0.000 0.977 307 I CB 2.284 40.539 38.000 0.425 0.000 1.248 307 I HN 0.910 nan 8.210 nan 0.000 0.453 308 R N 1.569 122.265 120.500 0.327 0.000 2.752 308 R HA 0.550 4.889 4.340 -0.001 0.000 0.277 308 R C -1.666 174.493 176.300 -0.235 0.000 1.024 308 R CA -0.802 55.298 56.100 0.001 0.000 0.866 308 R CB 1.135 31.403 30.300 -0.053 0.000 1.278 308 R HN 0.710 nan 8.270 nan 0.000 0.473 309 S N 0.159 115.453 115.700 -0.677 0.000 2.617 309 S HA 0.370 4.839 4.470 -0.001 0.000 0.283 309 S C 0.160 174.643 174.600 -0.195 0.000 1.189 309 S CA -0.014 57.852 58.200 -0.557 0.000 1.036 309 S CB 1.080 63.843 63.200 -0.728 0.000 1.014 309 S HN 0.646 nan 8.310 nan 0.000 0.522 310 T N 0.000 114.510 114.554 -0.074 0.000 3.816 310 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 310 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 310 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658