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 2x0j_1_A DATA FIRST_RESID 22 DATA SEQUENCE MKLGFVGAGR VGSTSAFTCL LNLDVDEIAL VDIAEDLAVG EAMDLAHAAG DATA SEQUENCE IDKYPKIVGG XXDYSLLKGS EIIVVTAGLA RKXPGMTRLD LAHKNAGIIK DATA SEQUENCE DIAKKIVENA ESKILVVTNP MDVMTYIMWK ESGKPRNEVF GMGNQLDSQR DATA SEQUENCE LKERLYNAGX ARXXNRRAWI IGEHGDSMFV AKSLADFDXX GXXXXXXEVX DATA SEQUENCE XXDWEAVEND VRFVAAEVIK RKGATIFGPA VAIYRMVKAV VEDTGEIIPT DATA SEQUENCE SMILQGEYGX IENVAVGVPA KLGKNGAXXE VADIKLSDEE IEKLRNSAKI DATA SEQUENCE LRERLEELGY 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.316 176.300 0.027 0.000 1.140 22 M CA 0.000 55.315 55.300 0.025 0.000 0.988 22 M CB 0.000 32.618 32.600 0.030 0.000 1.302 23 K N 4.935 125.345 120.400 0.017 0.000 2.182 23 K HA 0.789 5.108 4.320 -0.001 0.000 0.262 23 K C -1.715 174.882 176.600 -0.005 0.000 0.957 23 K CA -0.610 55.687 56.287 0.017 0.000 0.842 23 K CB 1.460 33.968 32.500 0.012 0.000 1.099 23 K HN 0.767 nan 8.250 nan 0.000 0.438 24 L N 2.537 123.763 121.223 0.004 0.000 2.329 24 L HA 0.533 4.872 4.340 -0.001 0.000 0.279 24 L C 0.358 177.139 176.870 -0.149 0.000 1.014 24 L CA -1.005 53.782 54.840 -0.088 0.000 0.814 24 L CB 2.016 44.074 42.059 -0.002 0.000 1.257 24 L HN 0.761 nan 8.230 nan 0.000 0.424 25 G N 1.852 110.446 108.800 -0.343 0.000 2.415 25 G HA2 0.713 4.672 3.960 -0.001 0.000 0.327 25 G HA3 0.713 4.672 3.960 -0.001 0.000 0.327 25 G C -1.373 173.173 174.900 -0.590 0.000 1.182 25 G CA -0.242 44.695 45.100 -0.271 0.000 0.924 25 G HN 0.287 nan 8.290 nan 0.000 0.470 26 F N 1.261 121.193 119.950 -0.030 0.000 2.507 26 F HA 0.409 4.936 4.527 -0.001 0.000 0.328 26 F C -0.045 175.721 175.800 -0.056 0.000 1.136 26 F CA -0.937 57.043 58.000 -0.033 0.000 0.930 26 F CB 2.671 41.657 39.000 -0.024 0.000 1.166 26 F HN 0.213 nan 8.300 nan 0.000 0.436 27 V N 2.850 122.817 119.914 0.088 0.000 2.333 27 V HA 0.800 4.920 4.120 -0.001 0.000 0.274 27 V C 0.205 176.338 176.094 0.065 0.000 1.028 27 V CA -0.683 61.640 62.300 0.037 0.000 0.851 27 V CB 0.712 32.570 31.823 0.059 0.000 1.000 27 V HN 1.022 nan 8.190 nan 0.000 0.456 28 G N 4.138 112.961 108.800 0.037 0.000 3.373 28 G HA2 0.256 4.215 3.960 -0.001 0.000 0.685 28 G HA3 0.256 4.215 3.960 -0.001 0.000 0.685 28 G C -0.057 174.856 174.900 0.022 0.000 1.166 28 G CA -0.251 44.869 45.100 0.033 0.000 1.063 28 G HN 1.369 nan 8.290 nan 0.000 0.481 29 A N 1.648 124.458 122.820 -0.016 0.000 2.577 29 A HA 0.740 5.060 4.320 -0.001 0.000 0.280 29 A C 1.635 179.183 177.584 -0.059 0.000 1.331 29 A CA 1.265 53.272 52.037 -0.051 0.000 0.935 29 A CB -0.171 18.793 19.000 -0.060 0.000 1.082 29 A HN 2.011 nan 8.150 nan 0.000 0.525 30 G N -0.276 108.499 108.800 -0.041 0.000 2.481 30 G HA2 0.192 4.152 3.960 -0.001 0.000 0.251 30 G HA3 0.192 4.152 3.960 -0.001 0.000 0.251 30 G C 0.997 175.857 174.900 -0.067 0.000 1.492 30 G CA -0.288 44.785 45.100 -0.046 0.000 1.060 30 G HN 0.428 nan 8.290 nan 0.000 0.553 31 R N -1.533 118.926 120.500 -0.069 0.000 2.070 31 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 31 R C 2.616 178.857 176.300 -0.097 0.000 1.138 31 R CA 1.509 57.549 56.100 -0.099 0.000 0.936 31 R CB -0.909 29.326 30.300 -0.109 0.000 0.839 31 R HN 0.261 nan 8.270 nan 0.000 0.429 32 V N 0.407 120.282 119.914 -0.065 0.000 2.379 32 V HA -0.122 3.998 4.120 -0.001 0.000 0.245 32 V C 2.428 178.512 176.094 -0.017 0.000 1.044 32 V CA 1.987 64.264 62.300 -0.038 0.000 1.036 32 V CB -1.058 30.760 31.823 -0.007 0.000 0.664 32 V HN 0.574 nan 8.190 nan 0.000 0.453 33 G N 0.911 109.703 108.800 -0.013 0.000 2.545 33 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 33 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 33 G C 1.916 176.699 174.900 -0.194 0.000 1.218 33 G CA 1.867 46.956 45.100 -0.020 0.000 0.787 33 G HN 0.639 nan 8.290 nan 0.000 0.571 34 S N -0.089 115.503 115.700 -0.181 0.000 2.368 34 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 34 S C 2.275 176.787 174.600 -0.146 0.000 1.030 34 S CA 2.214 60.282 58.200 -0.221 0.000 0.999 34 S CB -0.979 62.122 63.200 -0.165 0.000 0.844 34 S HN 0.338 nan 8.310 nan 0.000 0.459 35 T N 2.891 117.398 114.554 -0.078 0.000 2.746 35 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 35 T C 2.388 177.157 174.700 0.116 0.000 1.039 35 T CA 1.769 63.896 62.100 0.044 0.000 1.142 35 T CB -0.807 68.065 68.868 0.007 0.000 0.866 35 T HN 0.777 nan 8.240 nan 0.000 0.444 36 S N 2.219 117.947 115.700 0.046 0.000 2.368 36 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 36 S C 2.435 177.068 174.600 0.055 0.000 1.030 36 S CA 1.015 59.277 58.200 0.103 0.000 0.999 36 S CB -0.703 62.596 63.200 0.165 0.000 0.844 36 S HN 0.506 nan 8.310 nan 0.000 0.459 37 A N 1.519 124.190 122.820 -0.249 0.000 1.877 37 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 37 A C 1.966 179.508 177.584 -0.070 0.000 1.186 37 A CA 1.558 53.347 52.037 -0.412 0.000 0.620 37 A CB -1.311 16.983 19.000 -1.175 0.000 0.822 37 A HN 0.599 nan 8.150 nan 0.000 0.443 38 F N 1.818 121.661 119.950 -0.179 0.000 2.063 38 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 38 F C 2.441 178.191 175.800 -0.083 0.000 1.109 38 F CA 2.512 60.448 58.000 -0.107 0.000 1.212 38 F CB -1.022 37.931 39.000 -0.079 0.000 0.973 38 F HN 0.241 nan 8.300 nan 0.000 0.480 39 T N -0.132 114.346 114.554 -0.127 0.000 2.720 39 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 39 T C 2.184 176.692 174.700 -0.321 0.000 1.037 39 T CA 1.687 63.605 62.100 -0.304 0.000 1.144 39 T CB -1.224 67.570 68.868 -0.125 0.000 0.864 39 T HN 0.449 nan 8.240 nan 0.000 0.444 40 C N 0.904 120.157 119.300 -0.079 0.000 2.429 40 C HA 0.052 4.511 4.460 -0.001 0.000 0.277 40 C C 2.621 177.583 174.990 -0.046 0.000 1.262 40 C CA 0.045 59.086 59.018 0.038 0.000 1.733 40 C CB -1.407 26.465 27.740 0.220 0.000 2.010 40 C HN 0.453 nan 8.230 nan 0.000 0.483 41 L N 0.631 121.801 121.223 -0.088 0.000 2.079 41 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 41 L C 2.239 178.994 176.870 -0.193 0.000 1.081 41 L CA 1.791 56.567 54.840 -0.107 0.000 0.752 41 L CB -0.615 41.388 42.059 -0.093 0.000 0.896 41 L HN 0.324 nan 8.230 nan 0.000 0.433 42 L N -0.774 120.241 121.223 -0.346 0.000 2.217 42 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 42 L C 1.075 177.795 176.870 -0.250 0.000 1.107 42 L CA 0.775 55.398 54.840 -0.362 0.000 0.783 42 L CB -0.303 41.432 42.059 -0.540 0.000 0.919 42 L HN 0.387 nan 8.230 nan 0.000 0.442 43 N N -0.960 117.598 118.700 -0.237 0.000 2.194 43 N HA 0.341 5.081 4.740 -0.001 0.000 0.231 43 N C -0.423 175.104 175.510 0.028 0.000 1.247 43 N CA 0.134 53.094 53.050 -0.150 0.000 0.884 43 N CB 1.712 39.974 38.487 -0.374 0.000 1.146 43 N HN 0.121 nan 8.380 nan 0.000 0.516 44 L N 0.251 121.488 121.223 0.024 0.000 2.409 44 L HA 0.378 4.718 4.340 -0.001 0.000 0.262 44 L C -0.799 176.095 176.870 0.041 0.000 0.992 44 L CA -0.805 54.079 54.840 0.073 0.000 0.817 44 L CB 2.550 44.680 42.059 0.118 0.000 1.350 44 L HN -0.244 nan 8.230 nan 0.000 0.411 45 D N 2.384 122.811 120.400 0.045 0.000 2.551 45 D HA 0.194 4.833 4.640 -0.001 0.000 0.223 45 D C -0.369 175.956 176.300 0.042 0.000 1.144 45 D CA 0.194 54.216 54.000 0.037 0.000 1.025 45 D CB 0.535 41.355 40.800 0.034 0.000 1.085 45 D HN -0.002 nan 8.370 nan 0.000 0.506 46 V N 1.776 121.716 119.914 0.044 0.000 2.439 46 V HA 0.135 4.254 4.120 -0.001 0.000 0.282 46 V C 1.157 177.281 176.094 0.050 0.000 1.039 46 V CA -0.573 61.759 62.300 0.052 0.000 0.913 46 V CB 2.043 33.904 31.823 0.065 0.000 0.983 46 V HN 0.231 nan 8.190 nan 0.000 0.460 47 D N 2.352 122.782 120.400 0.050 0.000 2.259 47 D HA 0.071 4.711 4.640 -0.001 0.000 0.216 47 D C 0.633 176.966 176.300 0.054 0.000 0.961 47 D CA 0.770 54.800 54.000 0.050 0.000 0.878 47 D CB 1.019 41.844 40.800 0.042 0.000 1.009 47 D HN 0.727 nan 8.370 nan 0.000 0.490 48 E N 0.104 120.336 120.200 0.053 0.000 2.317 48 E HA 0.520 4.869 4.350 -0.001 0.000 0.270 48 E C -1.362 175.284 176.600 0.076 0.000 0.885 48 E CA -0.500 55.934 56.400 0.057 0.000 0.760 48 E CB 2.135 31.862 29.700 0.045 0.000 1.227 48 E HN -0.133 nan 8.360 nan 0.000 0.434 49 I N 2.600 123.224 120.570 0.090 0.000 2.466 49 I HA 0.535 4.705 4.170 -0.001 0.000 0.289 49 I C -0.776 175.417 176.117 0.128 0.000 1.026 49 I CA -0.817 60.572 61.300 0.147 0.000 1.078 49 I CB 1.902 39.995 38.000 0.156 0.000 1.249 49 I HN 0.544 nan 8.210 nan 0.000 0.429 50 A N 7.832 130.746 122.820 0.157 0.000 2.318 50 A HA 0.857 5.177 4.320 -0.001 0.000 0.317 50 A C -1.008 176.670 177.584 0.155 0.000 1.159 50 A CA -0.423 51.676 52.037 0.103 0.000 0.799 50 A CB 0.882 19.909 19.000 0.045 0.000 1.194 50 A HN 0.684 nan 8.150 nan 0.000 0.479 51 L N 3.258 124.527 121.223 0.077 0.000 2.316 51 L HA 0.537 4.877 4.340 -0.001 0.000 0.280 51 L C -0.831 176.016 176.870 -0.038 0.000 1.006 51 L CA -0.668 54.205 54.840 0.055 0.000 0.836 51 L CB 1.798 43.858 42.059 0.002 0.000 1.221 51 L HN 0.413 nan 8.230 nan 0.000 0.418 52 V N 2.389 122.250 119.914 -0.088 0.000 2.448 52 V HA 0.539 4.659 4.120 -0.001 0.000 0.295 52 V C -0.641 175.332 176.094 -0.202 0.000 1.025 52 V CA -0.440 61.716 62.300 -0.240 0.000 0.859 52 V CB 1.963 33.477 31.823 -0.516 0.000 0.988 52 V HN 0.723 nan 8.190 nan 0.000 0.431 53 D N 2.752 123.054 120.400 -0.163 0.000 2.753 53 D HA 0.283 4.923 4.640 -0.001 0.000 0.224 53 D C 0.748 177.025 176.300 -0.039 0.000 1.213 53 D CA -0.615 53.340 54.000 -0.076 0.000 0.833 53 D CB 2.915 43.689 40.800 -0.045 0.000 1.607 53 D HN 0.454 nan 8.370 nan 0.000 0.463 54 I N 1.622 122.203 120.570 0.018 0.000 2.335 54 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 54 I C 0.850 176.980 176.117 0.021 0.000 1.129 54 I CA 1.089 62.417 61.300 0.047 0.000 1.402 54 I CB 0.058 38.094 38.000 0.061 0.000 1.069 54 I HN 0.396 nan 8.210 nan 0.000 0.424 55 A N 0.804 123.626 122.820 0.004 0.000 2.310 55 A HA 0.108 4.427 4.320 -0.001 0.000 0.300 55 A C 1.120 178.696 177.584 -0.015 0.000 1.269 55 A CA -0.340 51.695 52.037 -0.004 0.000 0.909 55 A CB 0.537 19.532 19.000 -0.008 0.000 1.144 55 A HN 0.520 nan 8.150 nan 0.000 0.540 56 E N 2.341 122.534 120.200 -0.011 0.000 2.015 56 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 56 E C 0.657 177.243 176.600 -0.022 0.000 0.991 56 E CA 1.515 57.905 56.400 -0.017 0.000 0.802 56 E CB -0.008 29.687 29.700 -0.008 0.000 0.759 56 E HN 0.753 nan 8.360 nan 0.000 0.447 57 D N 0.524 120.914 120.400 -0.018 0.000 2.228 57 D HA -0.174 4.465 4.640 -0.001 0.000 0.203 57 D C 2.027 178.309 176.300 -0.031 0.000 0.988 57 D CA 0.711 54.698 54.000 -0.021 0.000 0.864 57 D CB -0.112 40.678 40.800 -0.017 0.000 0.928 57 D HN 0.207 nan 8.370 nan 0.000 0.469 58 L N 1.008 122.212 121.223 -0.032 0.000 2.027 58 L HA -0.051 4.288 4.340 -0.001 0.000 0.206 58 L C 2.246 179.085 176.870 -0.051 0.000 1.074 58 L CA 1.819 56.634 54.840 -0.042 0.000 0.745 58 L CB -0.746 41.290 42.059 -0.038 0.000 0.898 58 L HN -0.053 nan 8.230 nan 0.000 0.433 59 A N -0.856 121.935 122.820 -0.048 0.000 1.883 59 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 59 A C 2.263 179.814 177.584 -0.055 0.000 1.186 59 A CA 2.306 54.310 52.037 -0.054 0.000 0.624 59 A CB -1.256 17.711 19.000 -0.055 0.000 0.822 59 A HN 0.333 nan 8.150 nan 0.000 0.444 60 V N -0.188 119.698 119.914 -0.046 0.000 2.343 60 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 60 V C 2.793 178.852 176.094 -0.059 0.000 1.051 60 V CA 2.019 64.293 62.300 -0.043 0.000 1.036 60 V CB -1.423 30.381 31.823 -0.031 0.000 0.654 60 V HN 0.630 nan 8.190 nan 0.000 0.451 61 G N -0.816 107.947 108.800 -0.062 0.000 2.443 61 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 61 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 61 G C 1.485 176.320 174.900 -0.107 0.000 1.131 61 G CA 0.423 45.477 45.100 -0.078 0.000 0.775 61 G HN 0.474 nan 8.290 nan 0.000 0.547 62 E N 0.751 120.891 120.200 -0.100 0.000 2.158 62 E HA 0.040 4.389 4.350 -0.001 0.000 0.191 62 E C 2.869 179.396 176.600 -0.123 0.000 0.982 62 E CA 0.826 57.156 56.400 -0.118 0.000 0.823 62 E CB -0.266 29.367 29.700 -0.112 0.000 0.766 62 E HN 0.363 nan 8.360 nan 0.000 0.468 63 A N 0.911 123.671 122.820 -0.100 0.000 1.930 63 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 63 A C 2.240 179.755 177.584 -0.116 0.000 1.175 63 A CA 1.128 53.115 52.037 -0.083 0.000 0.627 63 A CB -0.370 18.599 19.000 -0.050 0.000 0.815 63 A HN 0.132 nan 8.150 nan 0.000 0.443 64 M N -1.005 118.497 119.600 -0.163 0.000 2.077 64 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 64 M C 1.990 177.949 176.300 -0.569 0.000 1.070 64 M CA 1.833 56.958 55.300 -0.290 0.000 1.125 64 M CB -0.494 31.956 32.600 -0.250 0.000 1.339 64 M HN 0.376 nan 8.290 nan 0.000 0.409 65 D N 0.874 121.020 120.400 -0.424 0.000 2.104 65 D HA -0.135 4.505 4.640 -0.001 0.000 0.194 65 D C 1.980 178.153 176.300 -0.213 0.000 0.994 65 D CA 1.319 55.099 54.000 -0.365 0.000 0.830 65 D CB -0.136 40.537 40.800 -0.213 0.000 0.959 65 D HN 0.264 nan 8.370 nan 0.000 0.452 66 L N -0.065 121.073 121.223 -0.142 0.000 2.083 66 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 66 L C 2.552 179.419 176.870 -0.005 0.000 1.083 66 L CA 1.129 55.949 54.840 -0.033 0.000 0.752 66 L CB -0.442 41.599 42.059 -0.029 0.000 0.899 66 L HN 0.043 nan 8.230 nan 0.000 0.433 67 A N -0.759 122.038 122.820 -0.038 0.000 1.897 67 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 67 A C 2.006 179.663 177.584 0.122 0.000 1.181 67 A CA 1.247 53.304 52.037 0.034 0.000 0.620 67 A CB -0.667 18.370 19.000 0.063 0.000 0.821 67 A HN 0.386 nan 8.150 nan 0.000 0.443 68 H N 0.317 119.379 119.070 -0.014 0.000 2.390 68 H HA -0.065 4.490 4.556 -0.001 0.000 0.298 68 H C 2.426 177.742 175.328 -0.020 0.000 1.106 68 H CA 1.167 57.205 56.048 -0.016 0.000 1.297 68 H CB -0.871 28.884 29.762 -0.011 0.000 1.375 68 H HN 0.507 nan 8.280 nan 0.000 0.509 69 A N 1.223 124.119 122.820 0.127 0.000 1.877 69 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 69 A C 2.262 179.868 177.584 0.036 0.000 1.186 69 A CA 1.319 53.424 52.037 0.113 0.000 0.620 69 A CB -1.022 18.108 19.000 0.216 0.000 0.822 69 A HN 0.420 nan 8.150 nan 0.000 0.443 70 A N -0.343 122.472 122.820 -0.009 0.000 1.941 70 A HA 0.307 4.626 4.320 -0.001 0.000 0.207 70 A C 1.940 179.376 177.584 -0.246 0.000 1.467 70 A CA 1.316 53.285 52.037 -0.113 0.000 1.520 70 A CB -1.972 16.956 19.000 -0.120 0.000 0.718 70 A HN 1.851 nan 8.150 nan 0.000 0.608 71 G N 0.199 108.939 108.800 -0.101 0.000 2.375 71 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.266 71 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.266 71 G C 0.822 175.692 174.900 -0.050 0.000 1.020 71 G CA 1.465 46.538 45.100 -0.045 0.000 0.664 71 G HN 1.529 nan 8.290 nan 0.000 0.574 72 I N -4.394 116.125 120.570 -0.085 0.000 3.707 72 I HA 0.350 4.520 4.170 -0.001 0.000 0.330 72 I C -0.207 175.863 176.117 -0.078 0.000 1.572 72 I CA -0.082 61.176 61.300 -0.070 0.000 1.104 72 I CB 0.213 38.167 38.000 -0.077 0.000 1.240 72 I HN -0.113 nan 8.210 nan 0.000 0.475 73 D N 2.153 122.487 120.400 -0.111 0.000 2.689 73 D HA -0.167 4.473 4.640 -0.001 0.000 0.237 73 D C -0.182 176.086 176.300 -0.054 0.000 1.148 73 D CA 1.024 55.006 54.000 -0.030 0.000 0.656 73 D CB -0.688 40.172 40.800 0.100 0.000 1.050 73 D HN 0.656 nan 8.370 nan 0.000 0.426 74 K N -0.025 120.181 120.400 -0.322 0.000 2.259 74 K HA 0.466 4.786 4.320 -0.001 0.000 0.252 74 K C -0.267 176.050 176.600 -0.471 0.000 0.936 74 K CA -0.649 55.519 56.287 -0.197 0.000 0.810 74 K CB 1.466 33.895 32.500 -0.118 0.000 1.143 74 K HN -0.032 nan 8.250 nan 0.000 0.427 75 Y N 1.362 121.675 120.300 0.023 0.000 2.658 75 Y HA 0.153 4.703 4.550 -0.001 0.000 0.273 75 Y C -1.931 173.986 175.900 0.028 0.000 0.992 75 Y CA -1.660 56.456 58.100 0.027 0.000 1.105 75 Y CB 0.040 38.514 38.460 0.023 0.000 1.188 75 Y HN 0.477 nan 8.280 nan 0.000 0.616 76 P HA 0.030 nan 4.420 nan 0.000 0.271 76 P C -0.381 176.969 177.300 0.082 0.000 1.233 76 P CA -0.441 62.710 63.100 0.085 0.000 0.789 76 P CB 1.342 33.077 31.700 0.058 0.000 0.951 77 K N 2.026 122.468 120.400 0.070 0.000 2.315 77 K HA 0.261 4.580 4.320 -0.001 0.000 0.291 77 K C -0.473 176.159 176.600 0.053 0.000 1.074 77 K CA -0.225 56.099 56.287 0.060 0.000 0.936 77 K CB -0.433 32.097 32.500 0.050 0.000 1.049 77 K HN 0.394 nan 8.250 nan 0.000 0.471 78 I N 5.973 126.572 120.570 0.048 0.000 2.355 78 I HA 0.203 4.372 4.170 -0.001 0.000 0.288 78 I C -0.469 175.662 176.117 0.024 0.000 0.999 78 I CA -1.133 60.190 61.300 0.037 0.000 1.163 78 I CB 1.576 39.591 38.000 0.025 0.000 1.316 78 I HN 0.265 nan 8.210 nan 0.000 0.454 79 V N 2.442 122.371 119.914 0.024 0.000 2.735 79 V HA 1.009 5.128 4.120 -0.001 0.000 0.310 79 V C -0.064 176.032 176.094 0.003 0.000 1.061 79 V CA -0.485 61.822 62.300 0.012 0.000 0.913 79 V CB 1.520 33.352 31.823 0.016 0.000 1.005 79 V HN 0.795 nan 8.190 nan 0.000 0.428 80 G N 0.733 109.525 108.800 -0.013 0.000 2.620 80 G HA2 0.921 4.880 3.960 -0.001 0.000 0.301 80 G HA3 0.921 4.880 3.960 -0.001 0.000 0.301 80 G C -0.423 174.457 174.900 -0.033 0.000 1.347 80 G CA -0.281 44.802 45.100 -0.027 0.000 0.971 80 G HN 1.565 nan 8.290 nan 0.000 0.488 85 Y N 1.601 121.906 120.300 0.008 0.000 2.497 85 Y HA -0.112 4.437 4.550 -0.001 0.000 0.292 85 Y C 2.523 178.425 175.900 0.004 0.000 1.137 85 Y CA 1.230 59.333 58.100 0.006 0.000 1.285 85 Y CB 0.083 38.544 38.460 0.001 0.000 0.991 85 Y HN 0.489 nan 8.280 nan 0.000 0.556 86 S N 0.110 115.887 115.700 0.128 0.000 2.419 86 S HA -0.217 4.252 4.470 -0.001 0.000 0.235 86 S C 1.796 176.420 174.600 0.041 0.000 1.019 86 S CA 1.035 59.279 58.200 0.073 0.000 0.982 86 S CB -0.946 62.287 63.200 0.055 0.000 0.789 86 S HN 0.543 nan 8.310 nan 0.000 0.490 87 L N 0.503 121.738 121.223 0.020 0.000 2.263 87 L HA -0.082 4.257 4.340 -0.001 0.000 0.216 87 L C 2.193 179.067 176.870 0.007 0.000 1.111 87 L CA 1.082 55.924 54.840 0.003 0.000 0.773 87 L CB -0.697 41.349 42.059 -0.022 0.000 0.906 87 L HN 0.377 nan 8.230 nan 0.000 0.439 88 L N -0.787 120.443 121.223 0.012 0.000 2.492 88 L HA -0.020 4.319 4.340 -0.001 0.000 0.223 88 L C 0.975 177.852 176.870 0.012 0.000 1.132 88 L CA 0.081 54.927 54.840 0.010 0.000 0.850 88 L CB -0.338 41.735 42.059 0.022 0.000 0.966 88 L HN 0.137 nan 8.230 nan 0.000 0.454 89 K N 0.995 121.407 120.400 0.020 0.000 2.530 89 K HA 0.060 4.380 4.320 -0.001 0.000 0.280 89 K C 1.178 177.784 176.600 0.010 0.000 1.004 89 K CA 0.828 57.125 56.287 0.017 0.000 1.071 89 K CB 0.214 32.725 32.500 0.019 0.000 0.876 89 K HN 0.289 nan 8.250 nan 0.000 0.487 90 G N 1.904 110.708 108.800 0.007 0.000 2.268 90 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.240 90 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.240 90 G C 0.089 174.987 174.900 -0.003 0.000 1.010 90 G CA 0.081 45.184 45.100 0.005 0.000 0.618 90 G HN 0.544 nan 8.290 nan 0.000 0.516 91 S N 1.142 116.835 115.700 -0.012 0.000 2.737 91 S HA 0.187 4.656 4.470 -0.001 0.000 0.315 91 S C 1.268 175.849 174.600 -0.032 0.000 1.236 91 S CA 0.781 58.961 58.200 -0.032 0.000 1.093 91 S CB 1.332 64.496 63.200 -0.060 0.000 0.832 91 S HN 0.546 nan 8.310 nan 0.000 0.507 92 E N 2.395 122.579 120.200 -0.026 0.000 2.209 92 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 92 E C 0.406 176.990 176.600 -0.028 0.000 0.993 92 E CA 0.815 57.206 56.400 -0.016 0.000 0.819 92 E CB 0.228 29.924 29.700 -0.005 0.000 0.745 92 E HN 0.692 nan 8.360 nan 0.000 0.477 93 I N -0.298 120.232 120.570 -0.066 0.000 2.908 93 I HA 0.291 4.460 4.170 -0.001 0.000 0.300 93 I C -1.787 174.220 176.117 -0.184 0.000 1.385 93 I CA -0.798 60.441 61.300 -0.101 0.000 1.004 93 I CB 1.937 39.888 38.000 -0.081 0.000 1.309 93 I HN -0.173 nan 8.210 nan 0.000 0.449 94 I N 6.665 127.108 120.570 -0.213 0.000 2.468 94 I HA 0.310 4.480 4.170 -0.001 0.000 0.285 94 I C -0.776 175.176 176.117 -0.276 0.000 1.039 94 I CA -0.843 60.298 61.300 -0.266 0.000 1.074 94 I CB 1.954 39.859 38.000 -0.159 0.000 1.228 94 I HN 0.116 nan 8.210 nan 0.000 0.436 95 V N 7.211 126.895 119.914 -0.383 0.000 2.427 95 V HA 0.167 4.286 4.120 -0.001 0.000 0.268 95 V C 0.207 176.272 176.094 -0.048 0.000 1.046 95 V CA -0.447 61.741 62.300 -0.187 0.000 0.970 95 V CB 1.276 33.057 31.823 -0.071 0.000 1.001 95 V HN 0.390 nan 8.190 nan 0.000 0.476 96 V N 5.297 125.189 119.914 -0.037 0.000 2.304 96 V HA 0.260 4.380 4.120 -0.001 0.000 0.269 96 V C 1.054 177.164 176.094 0.027 0.000 1.036 96 V CA 0.151 62.454 62.300 0.005 0.000 0.840 96 V CB 0.965 32.779 31.823 -0.015 0.000 1.036 96 V HN 1.045 nan 8.190 nan 0.000 0.466 97 T N 0.733 115.320 114.554 0.056 0.000 3.044 97 T HA 0.375 4.724 4.350 -0.001 0.000 0.260 97 T C 0.816 175.540 174.700 0.040 0.000 1.019 97 T CA 0.413 62.542 62.100 0.048 0.000 0.921 97 T CB 0.457 69.361 68.868 0.060 0.000 1.053 97 T HN 0.688 nan 8.240 nan 0.000 0.533 98 A N 0.690 123.537 122.820 0.045 0.000 2.531 98 A HA 0.666 4.985 4.320 -0.001 0.000 0.236 98 A C 0.982 178.590 177.584 0.040 0.000 1.062 98 A CA 0.496 52.560 52.037 0.045 0.000 0.760 98 A CB -0.549 18.490 19.000 0.065 0.000 0.995 98 A HN 1.153 nan 8.150 nan 0.000 0.501 99 G N 0.042 108.863 108.800 0.035 0.000 2.367 99 G HA2 0.425 4.384 3.960 -0.001 0.000 0.272 99 G HA3 0.425 4.384 3.960 -0.001 0.000 0.272 99 G C -1.187 173.729 174.900 0.027 0.000 1.271 99 G CA -0.592 44.528 45.100 0.033 0.000 0.893 99 G HN 0.833 nan 8.290 nan 0.000 0.485 100 L N -0.100 121.139 121.223 0.027 0.000 2.256 100 L HA 0.847 5.187 4.340 -0.001 0.000 0.261 100 L C 0.918 177.799 176.870 0.019 0.000 1.022 100 L CA -0.612 54.241 54.840 0.023 0.000 0.828 100 L CB 1.817 43.892 42.059 0.026 0.000 1.374 100 L HN 1.002 nan 8.230 nan 0.000 0.436 101 A N 0.209 123.037 122.820 0.014 0.000 3.158 101 A HA 0.744 5.064 4.320 -0.001 0.000 0.217 101 A C -0.179 177.413 177.584 0.012 0.000 1.469 101 A CA -0.532 51.511 52.037 0.011 0.000 0.885 101 A CB 0.858 19.861 19.000 0.004 0.000 1.662 101 A HN 0.741 nan 8.150 nan 0.000 0.512 102 R N -1.427 119.078 120.500 0.009 0.000 2.917 102 R HA 0.698 5.038 4.340 -0.001 0.000 0.220 102 R C -1.136 175.168 176.300 0.006 0.000 1.485 102 R CA -0.835 55.270 56.100 0.008 0.000 1.037 102 R CB 0.131 30.435 30.300 0.006 0.000 1.929 102 R HN 0.462 nan 8.270 nan 0.000 0.526 106 G N 0.663 109.461 108.800 -0.002 0.000 4.928 106 G HA2 0.517 4.477 3.960 -0.001 0.000 0.321 106 G HA3 0.517 4.477 3.960 -0.001 0.000 0.321 106 G C 0.224 175.123 174.900 -0.001 0.000 1.455 106 G CA 0.050 45.148 45.100 -0.003 0.000 1.081 106 G HN 0.181 nan 8.290 nan 0.000 0.569 107 M N 1.003 120.603 119.600 0.001 0.000 2.741 107 M HA 0.302 4.782 4.480 -0.001 0.000 0.211 107 M C 0.282 176.586 176.300 0.006 0.000 1.811 107 M CA 1.306 56.609 55.300 0.004 0.000 1.185 107 M CB 1.022 33.627 32.600 0.009 0.000 1.320 107 M HN 0.636 nan 8.290 nan 0.000 0.583 108 T N -0.887 113.672 114.554 0.008 0.000 0.568 108 T HA -0.057 4.292 4.350 -0.001 0.000 0.773 108 T C 0.155 174.869 174.700 0.022 0.000 0.993 108 T CA 0.233 62.340 62.100 0.012 0.000 4.068 108 T CB -0.817 68.058 68.868 0.012 0.000 2.300 108 T HN 0.752 nan 8.240 nan 0.000 0.398 109 R N 2.131 122.643 120.500 0.021 0.000 2.096 109 R HA -0.066 4.274 4.340 -0.001 0.000 0.240 109 R C 2.508 178.838 176.300 0.050 0.000 1.139 109 R CA 1.740 57.857 56.100 0.028 0.000 0.952 109 R CB -0.652 29.660 30.300 0.020 0.000 0.854 109 R HN 0.609 nan 8.270 nan 0.000 0.436 110 L N 1.165 122.424 121.223 0.059 0.000 2.012 110 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 110 L C 2.134 179.091 176.870 0.145 0.000 1.073 110 L CA 2.065 56.968 54.840 0.106 0.000 0.748 110 L CB -0.427 41.690 42.059 0.096 0.000 0.891 110 L HN 0.280 nan 8.230 nan 0.000 0.431 111 D N -0.658 119.790 120.400 0.081 0.000 2.116 111 D HA -0.277 4.362 4.640 -0.001 0.000 0.193 111 D C 2.082 178.442 176.300 0.099 0.000 0.998 111 D CA 1.469 55.508 54.000 0.065 0.000 0.836 111 D CB -0.020 40.794 40.800 0.023 0.000 0.951 111 D HN 0.251 nan 8.370 nan 0.000 0.449 112 L N 0.114 121.383 121.223 0.076 0.000 2.017 112 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 112 L C 2.194 179.113 176.870 0.082 0.000 1.073 112 L CA 1.980 56.861 54.840 0.068 0.000 0.745 112 L CB -0.699 41.388 42.059 0.046 0.000 0.894 112 L HN 0.072 nan 8.230 nan 0.000 0.432 113 A N -1.031 121.840 122.820 0.084 0.000 1.927 113 A HA -0.342 3.977 4.320 -0.001 0.000 0.220 113 A C 2.079 179.694 177.584 0.051 0.000 1.185 113 A CA 2.300 54.372 52.037 0.059 0.000 0.639 113 A CB -1.189 17.839 19.000 0.047 0.000 0.820 113 A HN 0.695 nan 8.150 nan 0.000 0.451 114 H N -0.205 118.893 119.070 0.047 0.000 2.293 114 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 114 H C 2.187 177.544 175.328 0.048 0.000 1.082 114 H CA 1.905 57.985 56.048 0.054 0.000 1.308 114 H CB 0.071 29.857 29.762 0.041 0.000 1.375 114 H HN 0.281 nan 8.280 nan 0.000 0.495 115 K N 0.470 120.970 120.400 0.166 0.000 2.044 115 K HA -0.129 4.191 4.320 -0.001 0.000 0.210 115 K C 1.816 178.460 176.600 0.073 0.000 1.049 115 K CA 1.249 57.596 56.287 0.100 0.000 0.927 115 K CB -0.420 32.123 32.500 0.073 0.000 0.713 115 K HN 0.329 nan 8.250 nan 0.000 0.443 116 N N 0.793 119.530 118.700 0.062 0.000 2.216 116 N HA -0.053 4.687 4.740 -0.001 0.000 0.183 116 N C 1.705 177.237 175.510 0.036 0.000 1.017 116 N CA 1.174 54.250 53.050 0.044 0.000 0.861 116 N CB -0.311 38.198 38.487 0.037 0.000 0.986 116 N HN 0.198 nan 8.380 nan 0.000 0.428 117 A N 0.576 123.415 122.820 0.032 0.000 1.940 117 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 117 A C 2.332 179.948 177.584 0.053 0.000 1.176 117 A CA 2.000 54.053 52.037 0.027 0.000 0.631 117 A CB -1.192 17.820 19.000 0.021 0.000 0.814 117 A HN 0.356 nan 8.150 nan 0.000 0.446 118 G N 0.013 108.851 108.800 0.063 0.000 2.421 118 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 118 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 118 G C 1.534 176.459 174.900 0.041 0.000 1.171 118 G CA 1.078 46.214 45.100 0.061 0.000 0.775 118 G HN 0.481 nan 8.290 nan 0.000 0.543 119 I N 0.771 121.365 120.570 0.040 0.000 2.163 119 I HA -0.185 3.984 4.170 -0.001 0.000 0.243 119 I C 2.610 178.743 176.117 0.026 0.000 1.085 119 I CA 0.733 62.054 61.300 0.035 0.000 1.347 119 I CB -0.196 37.829 38.000 0.043 0.000 1.044 119 I HN 0.082 nan 8.210 nan 0.000 0.408 120 I N 0.863 121.445 120.570 0.020 0.000 2.226 120 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 120 I C 2.521 178.635 176.117 -0.005 0.000 1.100 120 I CA 1.542 62.845 61.300 0.005 0.000 1.374 120 I CB -1.190 36.803 38.000 -0.012 0.000 1.057 120 I HN 0.295 nan 8.210 nan 0.000 0.413 121 K N 0.817 121.222 120.400 0.009 0.000 2.001 121 K HA -0.287 4.032 4.320 -0.001 0.000 0.214 121 K C 1.981 178.572 176.600 -0.016 0.000 1.050 121 K CA 2.339 58.634 56.287 0.014 0.000 0.934 121 K CB -0.231 32.305 32.500 0.060 0.000 0.718 121 K HN 0.124 nan 8.250 nan 0.000 0.443 122 D N 0.447 120.836 120.400 -0.019 0.000 2.158 122 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 122 D C 1.872 178.107 176.300 -0.108 0.000 0.995 122 D CA 1.268 55.232 54.000 -0.060 0.000 0.846 122 D CB -0.069 40.702 40.800 -0.048 0.000 0.941 122 D HN 0.346 nan 8.370 nan 0.000 0.456 123 I N 0.352 120.886 120.570 -0.060 0.000 2.202 123 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 123 I C 2.567 178.654 176.117 -0.051 0.000 1.091 123 I CA 0.920 62.193 61.300 -0.044 0.000 1.368 123 I CB -0.362 37.670 38.000 0.054 0.000 1.058 123 I HN -0.000 nan 8.210 nan 0.000 0.410 124 A N 1.138 123.934 122.820 -0.040 0.000 1.896 124 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 124 A C 2.291 179.839 177.584 -0.060 0.000 1.206 124 A CA 1.968 53.978 52.037 -0.046 0.000 0.647 124 A CB -0.528 18.442 19.000 -0.050 0.000 0.828 124 A HN 0.240 nan 8.150 nan 0.000 0.455 125 K N -0.297 120.058 120.400 -0.075 0.000 1.987 125 K HA -0.173 4.146 4.320 -0.001 0.000 0.216 125 K C 1.884 178.426 176.600 -0.097 0.000 1.051 125 K CA 1.877 58.114 56.287 -0.082 0.000 0.942 125 K CB -0.731 31.716 32.500 -0.088 0.000 0.722 125 K HN 0.339 nan 8.250 nan 0.000 0.444 126 K N 1.067 121.368 120.400 -0.166 0.000 2.052 126 K HA -0.090 4.229 4.320 -0.001 0.000 0.215 126 K C 2.179 178.748 176.600 -0.052 0.000 1.053 126 K CA 1.327 57.484 56.287 -0.216 0.000 0.934 126 K CB -0.628 31.503 32.500 -0.614 0.000 0.717 126 K HN 0.170 nan 8.250 nan 0.000 0.450 127 I N -0.228 120.338 120.570 -0.006 0.000 2.264 127 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 127 I C 1.930 178.049 176.117 0.003 0.000 1.111 127 I CA 0.915 62.233 61.300 0.031 0.000 1.382 127 I CB -0.146 37.866 38.000 0.019 0.000 1.060 127 I HN -0.057 nan 8.210 nan 0.000 0.418 128 V N 1.232 121.135 119.914 -0.020 0.000 2.548 128 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 128 V C 2.018 178.102 176.094 -0.017 0.000 1.055 128 V CA 1.918 64.204 62.300 -0.023 0.000 1.065 128 V CB -0.652 31.149 31.823 -0.037 0.000 0.681 128 V HN 0.595 nan 8.190 nan 0.000 0.462 129 E N -1.052 119.136 120.200 -0.020 0.000 2.419 129 E HA 0.077 4.426 4.350 -0.001 0.000 0.190 129 E C 0.868 177.470 176.600 0.003 0.000 1.040 129 E CA 0.073 56.464 56.400 -0.014 0.000 0.900 129 E CB 0.044 29.728 29.700 -0.027 0.000 1.054 129 E HN 0.572 nan 8.360 nan 0.000 0.462 130 N N 0.145 118.855 118.700 0.016 0.000 2.268 130 N HA 0.151 4.890 4.740 -0.001 0.000 0.256 130 N C -0.354 175.172 175.510 0.026 0.000 1.090 130 N CA 0.468 53.539 53.050 0.034 0.000 0.806 130 N CB 1.367 39.898 38.487 0.073 0.000 1.644 130 N HN 0.163 nan 8.380 nan 0.000 0.544 131 A N 1.379 124.212 122.820 0.022 0.000 2.401 131 A HA 0.416 4.735 4.320 -0.001 0.000 0.310 131 A C 0.695 178.281 177.584 0.003 0.000 1.075 131 A CA -0.285 51.758 52.037 0.010 0.000 0.746 131 A CB 1.091 20.095 19.000 0.006 0.000 1.277 131 A HN 0.259 nan 8.150 nan 0.000 0.425 132 E N 0.593 120.795 120.200 0.003 0.000 2.913 132 E HA -0.290 4.060 4.350 -0.001 0.000 0.263 132 E C 0.417 177.022 176.600 0.008 0.000 1.216 132 E CA 1.668 58.073 56.400 0.008 0.000 0.691 132 E CB -2.091 27.614 29.700 0.008 0.000 1.336 132 E HN 1.207 nan 8.360 nan 0.000 0.444 133 S N 0.322 116.021 115.700 -0.001 0.000 2.584 133 S HA 0.427 4.896 4.470 -0.001 0.000 0.273 133 S C 0.111 174.705 174.600 -0.011 0.000 1.311 133 S CA -0.759 57.434 58.200 -0.011 0.000 1.034 133 S CB 1.367 64.550 63.200 -0.028 0.000 0.939 133 S HN 0.111 nan 8.310 nan 0.000 0.513 134 K N 2.050 122.446 120.400 -0.006 0.000 2.219 134 K HA 0.503 4.823 4.320 -0.001 0.000 0.258 134 K C -0.495 176.026 176.600 -0.133 0.000 1.008 134 K CA 0.032 56.314 56.287 -0.008 0.000 0.928 134 K CB 0.265 32.822 32.500 0.094 0.000 0.983 134 K HN 0.659 nan 8.250 nan 0.000 0.484 135 I N 2.465 122.872 120.570 -0.273 0.000 2.478 135 I HA 0.185 4.354 4.170 -0.001 0.000 0.287 135 I C -1.234 174.520 176.117 -0.606 0.000 1.042 135 I CA -1.167 59.933 61.300 -0.333 0.000 1.067 135 I CB 1.550 39.430 38.000 -0.200 0.000 1.233 135 I HN 0.199 nan 8.210 nan 0.000 0.431 136 L N 8.353 129.292 121.223 -0.475 0.000 2.257 136 L HA 0.443 4.782 4.340 -0.001 0.000 0.290 136 L C -0.404 176.319 176.870 -0.244 0.000 1.044 136 L CA -0.235 54.332 54.840 -0.454 0.000 0.810 136 L CB 1.344 43.232 42.059 -0.284 0.000 1.193 136 L HN 0.270 nan 8.230 nan 0.000 0.425 137 V N 6.529 126.318 119.914 -0.209 0.000 2.465 137 V HA 0.281 4.401 4.120 -0.001 0.000 0.279 137 V C 0.656 176.711 176.094 -0.064 0.000 1.045 137 V CA -0.235 62.002 62.300 -0.105 0.000 0.938 137 V CB 1.397 33.174 31.823 -0.076 0.000 0.986 137 V HN 0.701 nan 8.190 nan 0.000 0.467 138 V N 2.079 121.974 119.914 -0.032 0.000 3.371 138 V HA 0.039 4.158 4.120 -0.001 0.000 0.246 138 V C 1.018 177.119 176.094 0.011 0.000 1.303 138 V CA 0.334 62.626 62.300 -0.013 0.000 1.156 138 V CB 0.477 32.303 31.823 0.005 0.000 0.929 138 V HN 0.908 nan 8.190 nan 0.000 0.459 139 T N 3.048 117.612 114.554 0.017 0.000 2.891 139 T HA -0.013 4.337 4.350 -0.001 0.000 0.296 139 T C 0.181 174.905 174.700 0.040 0.000 1.025 139 T CA 0.575 62.692 62.100 0.028 0.000 1.149 139 T CB -0.108 68.774 68.868 0.024 0.000 1.007 139 T HN 0.216 nan 8.240 nan 0.000 0.528 140 N N 3.646 122.377 118.700 0.052 0.000 2.524 140 N HA 0.282 5.021 4.740 -0.001 0.000 0.283 140 N C -2.573 172.966 175.510 0.047 0.000 1.142 140 N CA -1.869 51.221 53.050 0.066 0.000 0.984 140 N CB 0.941 39.474 38.487 0.076 0.000 1.155 140 N HN 0.295 nan 8.380 nan 0.000 0.467 141 P HA 0.091 nan 4.420 nan 0.000 0.275 141 P C 1.163 178.504 177.300 0.069 0.000 1.276 141 P CA -0.259 62.877 63.100 0.059 0.000 0.782 141 P CB 0.525 32.249 31.700 0.040 0.000 0.851 142 M N 3.284 122.948 119.600 0.107 0.000 2.073 142 M HA -0.206 4.274 4.480 -0.001 0.000 0.258 142 M C 0.674 177.011 176.300 0.061 0.000 1.070 142 M CA 2.097 57.444 55.300 0.077 0.000 1.103 142 M CB -0.777 31.868 32.600 0.075 0.000 1.321 142 M HN 0.304 nan 8.290 nan 0.000 0.405 143 D N -0.557 119.890 120.400 0.077 0.000 2.218 143 D HA -0.112 4.527 4.640 -0.001 0.000 0.204 143 D C 2.019 178.362 176.300 0.072 0.000 0.976 143 D CA 1.171 55.212 54.000 0.067 0.000 0.853 143 D CB 0.040 40.879 40.800 0.065 0.000 0.939 143 D HN 0.317 nan 8.370 nan 0.000 0.481 144 V N 1.044 120.989 119.914 0.052 0.000 2.599 144 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 144 V C 2.341 178.456 176.094 0.034 0.000 1.046 144 V CA 0.782 63.103 62.300 0.034 0.000 1.065 144 V CB -0.075 31.751 31.823 0.006 0.000 0.703 144 V HN 0.128 nan 8.190 nan 0.000 0.464 145 M N 0.631 120.245 119.600 0.024 0.000 2.156 145 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 145 M C 2.571 178.880 176.300 0.013 0.000 1.067 145 M CA 2.275 57.576 55.300 0.002 0.000 1.131 145 M CB -1.857 30.747 32.600 0.006 0.000 1.368 145 M HN 0.625 nan 8.290 nan 0.000 0.416 146 T N -1.418 113.158 114.554 0.037 0.000 2.788 146 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 146 T C 1.930 176.685 174.700 0.091 0.000 1.044 146 T CA 1.301 63.425 62.100 0.039 0.000 1.139 146 T CB -0.855 68.032 68.868 0.031 0.000 0.867 146 T HN 0.401 nan 8.240 nan 0.000 0.454 147 Y N 1.601 121.911 120.300 0.017 0.000 2.181 147 Y HA 0.089 4.638 4.550 -0.001 0.000 0.288 147 Y C 2.151 178.066 175.900 0.025 0.000 1.146 147 Y CA 1.323 59.471 58.100 0.080 0.000 1.164 147 Y CB -0.263 38.223 38.460 0.043 0.000 0.982 147 Y HN 0.217 nan 8.280 nan 0.000 0.515 148 I N -0.444 120.138 120.570 0.021 0.000 2.493 148 I HA -0.279 3.890 4.170 -0.001 0.000 0.254 148 I C 2.237 178.246 176.117 -0.180 0.000 1.160 148 I CA 1.224 62.346 61.300 -0.297 0.000 1.445 148 I CB -0.256 37.481 38.000 -0.438 0.000 1.086 148 I HN 0.380 nan 8.210 nan 0.000 0.433 149 M N 0.366 119.919 119.600 -0.077 0.000 2.123 149 M HA -0.214 4.265 4.480 -0.001 0.000 0.263 149 M C 2.047 178.324 176.300 -0.038 0.000 1.069 149 M CA 1.815 57.086 55.300 -0.050 0.000 1.133 149 M CB -0.644 31.940 32.600 -0.026 0.000 1.356 149 M HN 0.360 nan 8.290 nan 0.000 0.415 150 W N 0.882 122.062 121.300 -0.200 0.000 2.402 150 W HA -0.117 4.542 4.660 -0.001 0.000 0.286 150 W C 1.980 178.365 176.519 -0.224 0.000 1.221 150 W CA 1.817 59.038 57.345 -0.207 0.000 1.257 150 W CB -0.256 29.055 29.460 -0.248 0.000 1.120 150 W HN 0.156 nan 8.180 nan 0.000 0.551 151 K N 0.562 120.645 120.400 -0.529 0.000 2.031 151 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 151 K C 1.886 178.265 176.600 -0.370 0.000 1.049 151 K CA 1.729 57.620 56.287 -0.658 0.000 0.939 151 K CB -0.375 31.934 32.500 -0.319 0.000 0.717 151 K HN -0.020 nan 8.250 nan 0.000 0.438 152 E N 0.478 120.559 120.200 -0.198 0.000 2.427 152 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 152 E C -0.100 176.425 176.600 -0.125 0.000 1.028 152 E CA 0.316 56.656 56.400 -0.100 0.000 0.864 152 E CB 0.210 29.894 29.700 -0.027 0.000 0.813 152 E HN 0.310 nan 8.360 nan 0.000 0.514 153 S N -1.480 114.117 115.700 -0.171 0.000 2.501 153 S HA 0.501 4.970 4.470 -0.001 0.000 0.301 153 S C 1.218 175.702 174.600 -0.193 0.000 1.096 153 S CA -0.407 57.710 58.200 -0.138 0.000 1.063 153 S CB 1.849 64.994 63.200 -0.091 0.000 1.042 153 S HN 0.016 nan 8.310 nan 0.000 0.494 154 G N 1.361 110.080 108.800 -0.136 0.000 2.516 154 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.221 154 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.221 154 G C 0.483 175.306 174.900 -0.129 0.000 1.107 154 G CA 0.311 45.328 45.100 -0.138 0.000 0.747 154 G HN 0.714 nan 8.290 nan 0.000 0.567 155 K N 1.112 121.463 120.400 -0.082 0.000 2.518 155 K HA 0.098 4.418 4.320 -0.001 0.000 0.276 155 K C -2.241 174.467 176.600 0.181 0.000 0.974 155 K CA -1.062 55.249 56.287 0.039 0.000 0.986 155 K CB 0.236 32.781 32.500 0.076 0.000 0.901 155 K HN 0.068 nan 8.250 nan 0.000 0.497 156 P HA -0.007 nan 4.420 nan 0.000 0.272 156 P C 0.020 177.517 177.300 0.329 0.000 1.240 156 P CA -0.241 63.035 63.100 0.294 0.000 0.791 156 P CB 0.424 32.212 31.700 0.147 0.000 0.978 157 R N 1.789 122.371 120.500 0.136 0.000 2.339 157 R HA -0.032 4.307 4.340 -0.001 0.000 0.199 157 R C 0.764 177.028 176.300 -0.060 0.000 1.018 157 R CA 0.883 56.847 56.100 -0.227 0.000 1.036 157 R CB -0.817 29.162 30.300 -0.536 0.000 0.899 157 R HN 0.450 nan 8.270 nan 0.000 0.473 158 N N 1.009 119.730 118.700 0.035 0.000 2.373 158 N HA -0.087 4.653 4.740 -0.001 0.000 0.181 158 N C 0.441 176.061 175.510 0.182 0.000 1.082 158 N CA 0.359 53.433 53.050 0.040 0.000 0.885 158 N CB 0.233 38.722 38.487 0.002 0.000 0.977 158 N HN 0.451 nan 8.380 nan 0.000 0.462 159 E N 0.288 120.620 120.200 0.220 0.000 2.498 159 E HA 0.194 4.544 4.350 -0.001 0.000 0.203 159 E C -0.488 176.217 176.600 0.175 0.000 1.013 159 E CA -0.053 56.488 56.400 0.235 0.000 0.927 159 E CB 1.305 31.083 29.700 0.131 0.000 1.012 159 E HN 0.086 nan 8.360 nan 0.000 0.482 160 V N 1.820 121.874 119.914 0.233 0.000 2.525 160 V HA 0.477 4.597 4.120 -0.001 0.000 0.299 160 V C -0.762 175.429 176.094 0.161 0.000 1.034 160 V CA -0.937 61.388 62.300 0.042 0.000 0.863 160 V CB 0.543 32.441 31.823 0.126 0.000 0.999 160 V HN 0.176 nan 8.190 nan 0.000 0.423 161 F N 1.403 121.329 119.950 -0.039 0.000 2.817 161 F HA 0.958 5.484 4.527 -0.001 0.000 0.317 161 F C 0.067 175.835 175.800 -0.053 0.000 1.168 161 F CA -0.923 57.039 58.000 -0.063 0.000 0.911 161 F CB 1.519 40.470 39.000 -0.082 0.000 1.337 161 F HN 0.657 nan 8.300 nan 0.000 0.464 162 G N 1.044 109.915 108.800 0.117 0.000 2.519 162 G HA2 0.564 4.523 3.960 -0.001 0.000 0.307 162 G HA3 0.564 4.523 3.960 -0.001 0.000 0.307 162 G C -1.741 173.162 174.900 0.004 0.000 1.266 162 G CA -0.992 44.111 45.100 0.006 0.000 0.970 162 G HN 0.712 nan 8.290 nan 0.000 0.481 163 M N 2.109 121.679 119.600 -0.050 0.000 2.146 163 M HA 0.544 5.024 4.480 -0.001 0.000 0.357 163 M C 0.619 176.788 176.300 -0.218 0.000 1.261 163 M CA 0.135 55.383 55.300 -0.087 0.000 1.106 163 M CB 0.752 33.316 32.600 -0.060 0.000 1.612 163 M HN 0.783 nan 8.290 nan 0.000 0.470 164 G N 4.244 112.872 108.800 -0.286 0.000 3.958 164 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.127 164 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.127 164 G C 0.804 175.508 174.900 -0.328 0.000 1.260 164 G CA -0.115 44.613 45.100 -0.619 0.000 1.105 164 G HN 0.675 nan 8.290 nan 0.000 0.431 165 N N 0.592 119.193 118.700 -0.166 0.000 2.149 165 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 165 N C 2.131 177.593 175.510 -0.079 0.000 1.019 165 N CA 1.502 54.499 53.050 -0.088 0.000 0.857 165 N CB -0.028 38.366 38.487 -0.155 0.000 0.997 165 N HN 0.321 nan 8.380 nan 0.000 0.426 166 Q N 1.607 121.339 119.800 -0.113 0.000 2.047 166 Q HA -0.212 4.128 4.340 -0.001 0.000 0.211 166 Q C 1.975 177.974 176.000 -0.002 0.000 1.005 166 Q CA 1.553 57.319 55.803 -0.062 0.000 0.866 166 Q CB -0.698 28.001 28.738 -0.065 0.000 0.938 166 Q HN 0.386 nan 8.270 nan 0.000 0.414 167 L N 0.789 122.003 121.223 -0.014 0.000 2.012 167 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 167 L C 1.566 178.484 176.870 0.081 0.000 1.073 167 L CA 2.427 57.290 54.840 0.038 0.000 0.748 167 L CB -1.078 41.001 42.059 0.033 0.000 0.891 167 L HN 0.300 nan 8.230 nan 0.000 0.431 168 D N -0.785 119.675 120.400 0.100 0.000 2.149 168 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 168 D C 2.129 178.485 176.300 0.093 0.000 0.990 168 D CA 1.567 55.639 54.000 0.119 0.000 0.839 168 D CB 0.010 40.891 40.800 0.136 0.000 0.948 168 D HN 0.428 nan 8.370 nan 0.000 0.460 169 S N 0.911 116.664 115.700 0.089 0.000 2.355 169 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 169 S C 2.000 176.669 174.600 0.114 0.000 1.031 169 S CA 0.757 59.036 58.200 0.131 0.000 0.993 169 S CB -0.182 63.125 63.200 0.178 0.000 0.859 169 S HN 0.334 nan 8.310 nan 0.000 0.453 170 Q N 0.981 120.836 119.800 0.092 0.000 2.045 170 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 170 Q C 2.450 178.484 176.000 0.057 0.000 0.991 170 Q CA 1.344 57.191 55.803 0.073 0.000 0.851 170 Q CB -0.277 28.503 28.738 0.070 0.000 0.911 170 Q HN 0.459 nan 8.270 nan 0.000 0.418 171 R N 0.269 120.806 120.500 0.062 0.000 2.103 171 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 171 R C 2.392 178.713 176.300 0.036 0.000 1.142 171 R CA 1.244 57.373 56.100 0.048 0.000 0.960 171 R CB -0.707 29.627 30.300 0.057 0.000 0.858 171 R HN 0.226 nan 8.270 nan 0.000 0.439 172 L N 1.892 123.147 121.223 0.055 0.000 1.989 172 L HA -0.183 4.156 4.340 -0.001 0.000 0.211 172 L C 1.944 178.819 176.870 0.008 0.000 1.071 172 L CA 1.885 56.755 54.840 0.051 0.000 0.749 172 L CB -0.351 41.773 42.059 0.109 0.000 0.890 172 L HN -0.010 nan 8.230 nan 0.000 0.431 173 K N -0.672 119.740 120.400 0.021 0.000 2.152 173 K HA -0.212 4.108 4.320 -0.001 0.000 0.206 173 K C 2.104 178.691 176.600 -0.021 0.000 1.048 173 K CA 1.400 57.677 56.287 -0.016 0.000 0.933 173 K CB -0.280 32.229 32.500 0.015 0.000 0.721 173 K HN 0.462 nan 8.250 nan 0.000 0.447 174 E N 1.061 121.258 120.200 -0.006 0.000 2.072 174 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 174 E C 1.940 178.541 176.600 0.001 0.000 0.985 174 E CA 0.951 57.348 56.400 -0.004 0.000 0.801 174 E CB 0.255 29.953 29.700 -0.004 0.000 0.750 174 E HN 0.141 nan 8.360 nan 0.000 0.452 175 R N 0.271 120.755 120.500 -0.027 0.000 2.148 175 R HA 0.017 4.357 4.340 -0.001 0.000 0.223 175 R C 2.513 178.748 176.300 -0.108 0.000 1.088 175 R CA 0.282 56.350 56.100 -0.053 0.000 0.985 175 R CB -0.528 29.737 30.300 -0.057 0.000 0.880 175 R HN 0.309 nan 8.270 nan 0.000 0.451 176 L N -0.754 120.376 121.223 -0.156 0.000 2.027 176 L HA -0.190 4.149 4.340 -0.001 0.000 0.206 176 L C 2.378 179.115 176.870 -0.221 0.000 1.074 176 L CA 1.474 56.135 54.840 -0.299 0.000 0.745 176 L CB -0.682 41.094 42.059 -0.472 0.000 0.898 176 L HN 0.118 nan 8.230 nan 0.000 0.433 177 Y N 0.927 121.096 120.300 -0.219 0.000 2.274 177 Y HA -0.272 4.278 4.550 -0.001 0.000 0.290 177 Y C 2.461 178.288 175.900 -0.122 0.000 1.145 177 Y CA 1.890 59.895 58.100 -0.158 0.000 1.203 177 Y CB -0.247 38.147 38.460 -0.110 0.000 0.984 177 Y HN 0.245 nan 8.280 nan 0.000 0.533 178 N N -0.165 118.589 118.700 0.091 0.000 2.289 178 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 178 N C 1.278 176.742 175.510 -0.078 0.000 1.016 178 N CA 0.661 53.730 53.050 0.030 0.000 0.872 178 N CB -0.196 38.303 38.487 0.020 0.000 0.973 178 N HN 0.372 nan 8.380 nan 0.000 0.433 179 A N 0.331 123.071 122.820 -0.134 0.000 2.370 179 A HA 0.474 4.793 4.320 -0.001 0.000 0.238 179 A C 0.702 178.177 177.584 -0.181 0.000 1.289 179 A CA 0.429 52.372 52.037 -0.155 0.000 0.885 179 A CB -0.438 18.452 19.000 -0.183 0.000 0.961 179 A HN 0.452 nan 8.150 nan 0.000 0.499 187 R N 1.614 122.157 120.500 0.072 0.000 6.239 187 R HA 0.165 4.504 4.340 -0.001 0.000 0.243 187 R C -1.651 174.630 176.300 -0.033 0.000 0.905 187 R CA -0.355 55.755 56.100 0.016 0.000 1.590 187 R CB 0.152 30.454 30.300 0.003 0.000 1.174 187 R HN 0.725 nan 8.270 nan 0.000 0.787 188 R N 1.690 122.115 120.500 -0.125 0.000 1.756 188 R HA -0.062 4.277 4.340 -0.001 0.000 0.379 188 R C -1.485 174.698 176.300 -0.195 0.000 1.251 188 R CA 1.329 57.209 56.100 -0.367 0.000 1.119 188 R CB -1.040 28.909 30.300 -0.585 0.000 3.262 188 R HN 0.871 nan 8.270 nan 0.000 0.487 189 A N 5.244 127.970 122.820 -0.157 0.000 2.402 189 A HA 0.662 4.982 4.320 -0.001 0.000 0.291 189 A C -1.456 176.233 177.584 0.175 0.000 1.051 189 A CA -0.651 51.422 52.037 0.060 0.000 0.716 189 A CB 1.014 20.106 19.000 0.153 0.000 1.223 189 A HN 0.445 nan 8.150 nan 0.000 0.425 190 W N 1.658 123.016 121.300 0.098 0.000 2.844 190 W HA 0.693 5.352 4.660 -0.001 0.000 0.340 190 W C -0.644 175.869 176.519 -0.011 0.000 1.093 190 W CA -1.308 56.053 57.345 0.025 0.000 1.212 190 W CB 1.587 31.040 29.460 -0.012 0.000 1.422 190 W HN 0.497 nan 8.180 nan 0.000 0.515 191 I N 4.304 124.981 120.570 0.178 0.000 2.474 191 I HA 0.463 4.633 4.170 -0.001 0.000 0.294 191 I C 0.238 176.244 176.117 -0.185 0.000 1.005 191 I CA -0.866 60.422 61.300 -0.019 0.000 1.113 191 I CB 1.429 39.438 38.000 0.016 0.000 1.289 191 I HN 0.279 nan 8.210 nan 0.000 0.436 192 I N 1.844 122.142 120.570 -0.452 0.000 3.457 192 I HA 1.010 5.179 4.170 -0.001 0.000 0.307 192 I C 0.378 176.099 176.117 -0.660 0.000 1.138 192 I CA -0.769 60.220 61.300 -0.519 0.000 0.974 192 I CB 1.605 39.300 38.000 -0.507 0.000 1.324 192 I HN 0.692 nan 8.210 nan 0.000 0.485 193 G N 1.184 109.758 108.800 -0.377 0.000 2.615 193 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 193 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 193 G C -0.504 174.391 174.900 -0.008 0.000 1.339 193 G CA 0.100 45.153 45.100 -0.078 0.000 0.884 193 G HN 1.127 nan 8.290 nan 0.000 0.559 194 E N 0.159 120.401 120.200 0.071 0.000 2.480 194 E HA 0.074 4.424 4.350 -0.001 0.000 0.258 194 E C 0.337 176.987 176.600 0.083 0.000 0.984 194 E CA -0.041 56.403 56.400 0.073 0.000 0.930 194 E CB 0.121 29.866 29.700 0.074 0.000 0.936 194 E HN 0.641 nan 8.360 nan 0.000 0.466 195 H N 3.924 122.993 119.070 -0.002 0.000 3.629 195 H HA 0.277 4.833 4.556 -0.001 0.000 0.245 195 H C -0.087 175.257 175.328 0.027 0.000 1.599 195 H CA 1.142 57.192 56.048 0.004 0.000 1.557 195 H CB -0.510 29.252 29.762 0.001 0.000 1.823 195 H HN 0.616 nan 8.280 nan 0.000 0.614 196 G N 2.451 111.179 108.800 -0.120 0.000 2.323 196 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.291 196 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.291 196 G C 0.030 174.929 174.900 -0.001 0.000 1.278 196 G CA -0.196 44.849 45.100 -0.093 0.000 0.860 196 G HN 0.309 nan 8.290 nan 0.000 0.504 197 D N 0.084 120.499 120.400 0.025 0.000 2.172 197 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 197 D C 2.214 178.569 176.300 0.092 0.000 0.999 197 D CA 1.921 55.964 54.000 0.073 0.000 0.856 197 D CB 0.004 40.837 40.800 0.055 0.000 0.934 197 D HN 0.303 nan 8.370 nan 0.000 0.453 198 S N 0.146 115.896 115.700 0.083 0.000 2.720 198 S HA 0.006 4.475 4.470 -0.001 0.000 0.222 198 S C 0.953 175.665 174.600 0.187 0.000 0.958 198 S CA -0.438 57.830 58.200 0.113 0.000 0.943 198 S CB -0.568 62.687 63.200 0.091 0.000 0.779 198 S HN 0.222 nan 8.310 nan 0.000 0.526 199 M N 0.640 120.334 119.600 0.156 0.000 2.202 199 M HA 0.587 5.067 4.480 -0.001 0.000 0.316 199 M C -0.545 175.915 176.300 0.268 0.000 1.138 199 M CA -0.566 54.824 55.300 0.149 0.000 1.151 199 M CB 0.322 32.954 32.600 0.054 0.000 1.422 199 M HN 0.213 nan 8.290 nan 0.000 0.471 200 F N -1.456 118.520 119.950 0.043 0.000 2.654 200 F HA 0.744 5.270 4.527 -0.001 0.000 0.308 200 F C -1.679 174.157 175.800 0.059 0.000 1.108 200 F CA -1.449 56.577 58.000 0.043 0.000 0.957 200 F CB 0.702 39.712 39.000 0.017 0.000 1.309 200 F HN 0.375 nan 8.300 nan 0.000 0.446 201 V N 2.052 122.081 119.914 0.192 0.000 2.649 201 V HA 0.508 4.628 4.120 -0.001 0.000 0.292 201 V C 0.666 176.833 176.094 0.121 0.000 1.055 201 V CA -0.082 62.291 62.300 0.121 0.000 1.023 201 V CB 1.305 33.242 31.823 0.189 0.000 0.992 201 V HN 1.030 nan 8.190 nan 0.000 0.480 202 A N 4.043 126.901 122.820 0.064 0.000 3.091 202 A HA 0.243 4.562 4.320 -0.001 0.000 0.264 202 A C 1.468 179.018 177.584 -0.057 0.000 1.673 202 A CA -0.334 51.752 52.037 0.082 0.000 1.362 202 A CB -0.676 18.407 19.000 0.138 0.000 1.137 202 A HN 0.958 nan 8.150 nan 0.000 0.617 203 K N 0.570 120.828 120.400 -0.237 0.000 2.127 203 K HA -0.275 4.045 4.320 -0.001 0.000 0.212 203 K C 2.387 178.799 176.600 -0.314 0.000 1.050 203 K CA 2.096 58.044 56.287 -0.565 0.000 0.929 203 K CB -0.155 31.922 32.500 -0.706 0.000 0.715 203 K HN 0.808 nan 8.250 nan 0.000 0.457 204 S N 1.102 116.704 115.700 -0.163 0.000 2.370 204 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 204 S C 1.874 176.424 174.600 -0.084 0.000 1.033 204 S CA 1.141 59.280 58.200 -0.102 0.000 1.011 204 S CB -0.471 62.703 63.200 -0.043 0.000 0.852 204 S HN 0.264 nan 8.310 nan 0.000 0.457 205 L N 1.349 122.534 121.223 -0.063 0.000 2.558 205 L HA 0.342 4.682 4.340 -0.001 0.000 0.225 205 L C 1.373 178.161 176.870 -0.138 0.000 1.128 205 L CA 0.025 54.809 54.840 -0.094 0.000 0.868 205 L CB -0.688 41.329 42.059 -0.071 0.000 1.006 205 L HN 0.339 nan 8.230 nan 0.000 0.454 206 A N 0.766 123.544 122.820 -0.071 0.000 2.520 206 A HA 0.158 4.477 4.320 -0.001 0.000 0.245 206 A C -0.502 177.065 177.584 -0.028 0.000 1.072 206 A CA 0.275 52.348 52.037 0.059 0.000 0.761 206 A CB -0.028 19.157 19.000 0.308 0.000 1.004 206 A HN 0.245 nan 8.150 nan 0.000 0.499 207 D N 1.461 121.879 120.400 0.031 0.000 2.788 207 D HA 0.658 5.297 4.640 -0.001 0.000 0.247 207 D C -0.993 175.376 176.300 0.114 0.000 1.236 207 D CA -0.123 53.840 54.000 -0.061 0.000 0.898 207 D CB 0.629 41.392 40.800 -0.062 0.000 1.401 207 D HN 0.598 nan 8.370 nan 0.000 0.549 208 F N 0.403 120.363 119.950 0.017 0.000 2.793 208 F HA 0.389 4.915 4.527 -0.001 0.000 0.316 208 F C -1.222 174.580 175.800 0.002 0.000 1.147 208 F CA -1.144 56.860 58.000 0.007 0.000 0.930 208 F CB 0.350 39.355 39.000 0.008 0.000 1.277 208 F HN -0.010 nan 8.300 nan 0.000 0.443 225 W N 1.372 122.706 121.300 0.056 0.000 2.316 225 W HA -0.178 4.481 4.660 -0.001 0.000 0.279 225 W C 2.053 178.594 176.519 0.037 0.000 1.208 225 W CA 0.618 57.997 57.345 0.057 0.000 1.182 225 W CB 0.043 29.544 29.460 0.068 0.000 1.134 225 W HN 0.303 nan 8.180 nan 0.000 0.560 226 E N 0.449 120.772 120.200 0.204 0.000 1.997 226 E HA -0.262 4.088 4.350 -0.001 0.000 0.201 226 E C 2.317 178.957 176.600 0.066 0.000 1.011 226 E CA 1.689 58.161 56.400 0.120 0.000 0.847 226 E CB -1.374 28.374 29.700 0.080 0.000 0.787 226 E HN 0.208 nan 8.360 nan 0.000 0.472 227 A N 1.271 124.103 122.820 0.020 0.000 1.869 227 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 227 A C 2.708 180.274 177.584 -0.029 0.000 1.203 227 A CA 2.585 54.611 52.037 -0.018 0.000 0.638 227 A CB -1.139 17.837 19.000 -0.040 0.000 0.831 227 A HN 0.148 nan 8.150 nan 0.000 0.450 228 V N -0.087 119.804 119.914 -0.039 0.000 2.220 228 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 228 V C 2.563 178.668 176.094 0.017 0.000 1.049 228 V CA 2.503 64.775 62.300 -0.045 0.000 1.003 228 V CB -0.900 30.849 31.823 -0.123 0.000 0.634 228 V HN 0.806 nan 8.190 nan 0.000 0.444 229 E N -0.054 120.212 120.200 0.110 0.000 2.233 229 E HA -0.278 4.071 4.350 -0.001 0.000 0.199 229 E C 1.948 178.566 176.600 0.030 0.000 1.004 229 E CA 1.649 58.126 56.400 0.128 0.000 0.819 229 E CB -0.055 29.765 29.700 0.201 0.000 0.738 229 E HN 0.626 nan 8.360 nan 0.000 0.478 230 N N 0.570 119.258 118.700 -0.021 0.000 2.220 230 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 230 N C 1.258 176.607 175.510 -0.269 0.000 1.023 230 N CA 1.173 54.147 53.050 -0.127 0.000 0.856 230 N CB -0.373 38.061 38.487 -0.089 0.000 0.997 230 N HN 0.150 nan 8.380 nan 0.000 0.429 231 D N 0.744 121.034 120.400 -0.182 0.000 2.172 231 D HA -0.124 4.516 4.640 -0.001 0.000 0.196 231 D C 1.946 178.134 176.300 -0.185 0.000 0.999 231 D CA 0.717 54.605 54.000 -0.186 0.000 0.856 231 D CB -0.161 40.579 40.800 -0.100 0.000 0.934 231 D HN 0.026 nan 8.370 nan 0.000 0.453 232 V N 0.175 120.020 119.914 -0.117 0.000 2.453 232 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 232 V C 2.331 178.386 176.094 -0.066 0.000 1.048 232 V CA 1.166 63.432 62.300 -0.056 0.000 1.049 232 V CB -0.360 31.469 31.823 0.009 0.000 0.672 232 V HN 0.058 nan 8.190 nan 0.000 0.457 233 R N 1.503 121.931 120.500 -0.121 0.000 2.105 233 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 233 R C 0.928 177.324 176.300 0.159 0.000 1.135 233 R CA 1.618 57.726 56.100 0.014 0.000 0.967 233 R CB -0.542 29.832 30.300 0.123 0.000 0.861 233 R HN 0.616 nan 8.270 nan 0.000 0.442 234 F N -0.777 119.181 119.950 0.014 0.000 2.627 234 F HA 0.306 4.833 4.527 -0.000 0.000 0.329 234 F C 0.858 176.666 175.800 0.013 0.000 1.378 234 F CA -0.952 57.053 58.000 0.007 0.000 1.134 234 F CB 0.134 39.137 39.000 0.005 0.000 1.229 234 F HN -0.263 nan 8.300 nan 0.000 0.537 235 V N -1.114 118.838 119.914 0.063 0.000 2.379 235 V HA -0.015 4.105 4.120 -0.001 0.000 0.243 235 V C 2.535 178.677 176.094 0.080 0.000 1.035 235 V CA 1.322 63.655 62.300 0.055 0.000 1.035 235 V CB -1.105 30.737 31.823 0.032 0.000 0.673 235 V HN 0.514 nan 8.190 nan 0.000 0.457 236 A N 1.398 124.266 122.820 0.081 0.000 1.894 236 A HA -0.305 4.014 4.320 -0.001 0.000 0.220 236 A C 2.463 180.091 177.584 0.073 0.000 1.237 236 A CA 3.650 55.730 52.037 0.072 0.000 0.660 236 A CB -1.350 17.684 19.000 0.056 0.000 0.835 236 A HN 0.942 nan 8.150 nan 0.000 0.461 237 A N -1.169 121.711 122.820 0.099 0.000 1.933 237 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 237 A C 1.936 179.566 177.584 0.077 0.000 1.175 237 A CA 1.682 53.767 52.037 0.081 0.000 0.628 237 A CB -0.510 18.544 19.000 0.091 0.000 0.814 237 A HN 0.683 nan 8.150 nan 0.000 0.444 238 E N -0.561 119.698 120.200 0.098 0.000 2.150 238 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 238 E C 1.890 178.523 176.600 0.055 0.000 0.985 238 E CA 1.082 57.529 56.400 0.078 0.000 0.814 238 E CB -0.105 29.643 29.700 0.080 0.000 0.752 238 E HN 0.414 nan 8.360 nan 0.000 0.466 239 V N 0.885 120.831 119.914 0.054 0.000 2.379 239 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 239 V C 2.087 178.200 176.094 0.032 0.000 1.044 239 V CA 1.242 63.569 62.300 0.044 0.000 1.036 239 V CB -0.207 31.645 31.823 0.049 0.000 0.664 239 V HN 0.232 nan 8.190 nan 0.000 0.453 240 I N 0.054 120.642 120.570 0.031 0.000 2.286 240 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 240 I C 2.487 178.613 176.117 0.015 0.000 1.115 240 I CA 1.685 62.995 61.300 0.018 0.000 1.392 240 I CB -0.388 37.622 38.000 0.018 0.000 1.065 240 I HN 0.238 nan 8.210 nan 0.000 0.418 241 K N 0.964 121.377 120.400 0.022 0.000 2.032 241 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 241 K C 2.277 178.888 176.600 0.017 0.000 1.048 241 K CA 1.601 57.899 56.287 0.019 0.000 0.927 241 K CB 0.049 32.565 32.500 0.026 0.000 0.712 241 K HN 0.255 nan 8.250 nan 0.000 0.441 242 R N -0.218 120.295 120.500 0.022 0.000 2.064 242 R HA -0.012 4.328 4.340 -0.001 0.000 0.221 242 R C 2.387 178.697 176.300 0.017 0.000 1.136 242 R CA 1.310 57.423 56.100 0.021 0.000 0.980 242 R CB -0.153 30.163 30.300 0.027 0.000 0.876 242 R HN 0.130 nan 8.270 nan 0.000 0.437 243 K N -0.353 120.058 120.400 0.018 0.000 2.323 243 K HA 0.039 4.359 4.320 -0.001 0.000 0.197 243 K C 0.992 177.590 176.600 -0.005 0.000 1.043 243 K CA 1.245 57.540 56.287 0.013 0.000 0.997 243 K CB 0.705 33.218 32.500 0.023 0.000 0.807 243 K HN 0.265 nan 8.250 nan 0.000 0.497 244 G N 0.112 108.909 108.800 -0.005 0.000 2.424 244 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.207 244 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.207 244 G C 0.087 174.976 174.900 -0.019 0.000 1.061 244 G CA -0.069 45.022 45.100 -0.014 0.000 0.657 244 G HN 0.753 nan 8.290 nan 0.000 0.508 245 A N -0.689 122.112 122.820 -0.031 0.000 2.610 245 A HA 0.852 5.172 4.320 -0.001 0.000 0.291 245 A C -0.131 177.428 177.584 -0.041 0.000 1.086 245 A CA 0.746 52.763 52.037 -0.035 0.000 0.677 245 A CB 0.681 19.649 19.000 -0.054 0.000 1.278 245 A HN 1.739 nan 8.150 nan 0.000 0.414 246 T N 0.191 114.731 114.554 -0.024 0.000 2.749 246 T HA 0.633 4.982 4.350 -0.001 0.000 0.295 246 T C 0.553 175.211 174.700 -0.071 0.000 0.936 246 T CA -0.152 61.938 62.100 -0.018 0.000 1.060 246 T CB 0.166 69.052 68.868 0.030 0.000 0.904 246 T HN 0.433 nan 8.240 nan 0.000 0.500 247 I N 0.317 120.794 120.570 -0.155 0.000 3.623 247 I HA 0.173 4.343 4.170 -0.001 0.000 0.253 247 I C 1.489 177.486 176.117 -0.200 0.000 1.144 247 I CA -0.196 60.935 61.300 -0.281 0.000 1.461 247 I CB -0.054 37.603 38.000 -0.570 0.000 1.575 247 I HN 0.441 nan 8.210 nan 0.000 0.445 248 F N 1.973 121.945 119.950 0.035 0.000 2.146 248 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 248 F C 2.557 178.387 175.800 0.050 0.000 1.096 248 F CA 1.357 59.383 58.000 0.044 0.000 1.275 248 F CB -1.580 37.441 39.000 0.036 0.000 1.008 248 F HN 0.038 nan 8.300 nan 0.000 0.480 249 G N 1.131 110.063 108.800 0.221 0.000 2.586 249 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 249 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 249 G C -0.583 174.388 174.900 0.119 0.000 1.216 249 G CA 1.098 46.285 45.100 0.146 0.000 0.786 249 G HN 0.230 nan 8.290 nan 0.000 0.583 250 P HA -0.073 nan 4.420 nan 0.000 0.216 250 P C 2.142 179.498 177.300 0.094 0.000 1.150 250 P CA 2.064 65.207 63.100 0.071 0.000 0.843 250 P CB -0.183 31.545 31.700 0.047 0.000 0.787 251 A N -0.659 122.231 122.820 0.117 0.000 1.858 251 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 251 A C 2.352 180.048 177.584 0.186 0.000 1.190 251 A CA 1.881 54.006 52.037 0.146 0.000 0.617 251 A CB -1.686 17.417 19.000 0.172 0.000 0.827 251 A HN 0.023 nan 8.150 nan 0.000 0.443 252 V N 0.003 120.034 119.914 0.194 0.000 2.332 252 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 252 V C 3.063 179.298 176.094 0.235 0.000 1.055 252 V CA 2.061 64.509 62.300 0.247 0.000 1.038 252 V CB -1.304 30.636 31.823 0.195 0.000 0.651 252 V HN 0.629 nan 8.190 nan 0.000 0.450 253 A N -0.139 122.765 122.820 0.141 0.000 1.877 253 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 253 A C 2.190 179.815 177.584 0.069 0.000 1.186 253 A CA 1.970 54.054 52.037 0.078 0.000 0.620 253 A CB -0.580 18.445 19.000 0.042 0.000 0.822 253 A HN 0.502 nan 8.150 nan 0.000 0.443 254 I N -1.378 119.251 120.570 0.099 0.000 2.264 254 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 254 I C 2.524 178.725 176.117 0.141 0.000 1.111 254 I CA 1.993 63.357 61.300 0.107 0.000 1.382 254 I CB -0.451 37.631 38.000 0.137 0.000 1.060 254 I HN 0.655 nan 8.210 nan 0.000 0.418 255 Y N 1.933 122.275 120.300 0.070 0.000 2.114 255 Y HA -0.199 4.351 4.550 -0.001 0.000 0.284 255 Y C 2.639 178.568 175.900 0.047 0.000 1.143 255 Y CA 1.334 59.472 58.100 0.063 0.000 1.135 255 Y CB -0.429 38.062 38.460 0.051 0.000 0.980 255 Y HN -0.084 nan 8.280 nan 0.000 0.499 256 R N 0.343 120.601 120.500 -0.404 0.000 2.127 256 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 256 R C 2.243 178.396 176.300 -0.245 0.000 1.134 256 R CA 1.976 57.786 56.100 -0.484 0.000 0.975 256 R CB -0.719 29.450 30.300 -0.218 0.000 0.865 256 R HN 0.541 nan 8.270 nan 0.000 0.447 257 M N -0.274 119.261 119.600 -0.108 0.000 2.156 257 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 257 M C 2.344 178.638 176.300 -0.009 0.000 1.067 257 M CA 1.189 56.470 55.300 -0.032 0.000 1.131 257 M CB -0.285 32.338 32.600 0.039 0.000 1.368 257 M HN -0.138 nan 8.290 nan 0.000 0.416 258 V N 0.851 120.761 119.914 -0.006 0.000 2.295 258 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 258 V C 2.368 178.452 176.094 -0.017 0.000 1.049 258 V CA 1.948 64.258 62.300 0.015 0.000 1.024 258 V CB -0.844 31.016 31.823 0.061 0.000 0.648 258 V HN 0.464 nan 8.190 nan 0.000 0.447 259 K N 0.434 120.774 120.400 -0.099 0.000 1.988 259 K HA -0.289 4.030 4.320 -0.001 0.000 0.221 259 K C 2.254 178.808 176.600 -0.077 0.000 1.053 259 K CA 2.083 58.300 56.287 -0.117 0.000 0.959 259 K CB -0.605 31.699 32.500 -0.326 0.000 0.728 259 K HN 0.383 nan 8.250 nan 0.000 0.447 260 A N 0.369 123.129 122.820 -0.101 0.000 1.985 260 A HA -0.213 4.106 4.320 -0.001 0.000 0.223 260 A C 2.237 179.798 177.584 -0.039 0.000 1.189 260 A CA 2.349 54.345 52.037 -0.067 0.000 0.658 260 A CB -0.765 18.190 19.000 -0.076 0.000 0.820 260 A HN 0.265 nan 8.150 nan 0.000 0.464 261 V N -0.403 119.502 119.914 -0.016 0.000 2.374 261 V HA -0.142 3.977 4.120 -0.001 0.000 0.241 261 V C 2.585 178.684 176.094 0.009 0.000 1.034 261 V CA 1.582 63.887 62.300 0.008 0.000 1.037 261 V CB -0.555 31.305 31.823 0.061 0.000 0.682 261 V HN 0.607 nan 8.190 nan 0.000 0.463 262 V N -1.524 118.397 119.914 0.012 0.000 3.141 262 V HA -0.008 4.112 4.120 -0.001 0.000 0.265 262 V C 1.512 177.614 176.094 0.013 0.000 1.126 262 V CA 1.633 63.942 62.300 0.016 0.000 1.141 262 V CB -0.671 31.166 31.823 0.024 0.000 0.743 262 V HN 0.648 nan 8.190 nan 0.000 0.492 263 E N -0.050 120.152 120.200 0.004 0.000 2.548 263 E HA 0.113 4.463 4.350 -0.001 0.000 0.206 263 E C 0.279 176.877 176.600 -0.003 0.000 1.005 263 E CA 0.288 56.690 56.400 0.004 0.000 0.951 263 E CB 0.126 29.828 29.700 0.003 0.000 1.035 263 E HN 0.629 nan 8.360 nan 0.000 0.470 264 D N 1.475 121.872 120.400 -0.006 0.000 2.706 264 D HA -0.205 4.435 4.640 -0.001 0.000 0.230 264 D C 1.180 177.472 176.300 -0.014 0.000 1.184 264 D CA 1.252 55.245 54.000 -0.011 0.000 0.628 264 D CB -0.794 40.003 40.800 -0.006 0.000 1.019 264 D HN 0.374 nan 8.370 nan 0.000 0.415 265 T N -2.809 111.733 114.554 -0.020 0.000 3.055 265 T HA 0.175 4.524 4.350 -0.001 0.000 0.265 265 T C 1.924 176.613 174.700 -0.017 0.000 1.111 265 T CA 0.955 63.045 62.100 -0.017 0.000 1.118 265 T CB -0.097 68.757 68.868 -0.024 0.000 0.909 265 T HN 1.128 nan 8.240 nan 0.000 0.501 266 G N 1.539 110.323 108.800 -0.026 0.000 2.198 266 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 266 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 266 G C -0.238 174.652 174.900 -0.018 0.000 1.025 266 G CA 0.280 45.364 45.100 -0.026 0.000 0.769 266 G HN 0.712 nan 8.290 nan 0.000 0.507 267 E N -0.934 119.253 120.200 -0.022 0.000 2.392 267 E HA 0.465 4.815 4.350 -0.001 0.000 0.259 267 E C 0.444 177.038 176.600 -0.010 0.000 1.108 267 E CA -0.256 56.144 56.400 -0.000 0.000 0.916 267 E CB 0.969 30.666 29.700 -0.006 0.000 0.989 267 E HN 0.374 nan 8.360 nan 0.000 0.432 268 I N 3.054 123.653 120.570 0.047 0.000 2.339 268 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 268 I C -0.299 175.786 176.117 -0.053 0.000 0.994 268 I CA -0.152 61.158 61.300 0.016 0.000 1.191 268 I CB 0.626 38.715 38.000 0.148 0.000 1.343 268 I HN 0.218 nan 8.210 nan 0.000 0.458 269 I N 7.599 128.023 120.570 -0.243 0.000 2.569 269 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 269 I C -2.558 173.260 176.117 -0.498 0.000 1.088 269 I CA -2.287 58.810 61.300 -0.338 0.000 1.047 269 I CB 2.348 40.240 38.000 -0.180 0.000 1.237 269 I HN 0.214 nan 8.210 nan 0.000 0.421 270 P HA 0.057 nan 4.420 nan 0.000 0.261 270 P C -0.818 176.289 177.300 -0.321 0.000 1.203 270 P CA 0.503 63.256 63.100 -0.579 0.000 0.767 270 P CB 0.315 31.670 31.700 -0.576 0.000 0.785 271 T N 1.736 116.137 114.554 -0.255 0.000 2.893 271 T HA 0.284 4.633 4.350 -0.001 0.000 0.293 271 T C -0.231 174.408 174.700 -0.102 0.000 1.027 271 T CA -0.561 61.452 62.100 -0.145 0.000 0.988 271 T CB 1.259 70.036 68.868 -0.151 0.000 1.043 271 T HN 0.041 nan 8.240 nan 0.000 0.461 272 S N 3.808 119.484 115.700 -0.040 0.000 2.414 272 S HA 0.364 4.834 4.470 -0.001 0.000 0.290 272 S C -0.108 174.498 174.600 0.010 0.000 1.160 272 S CA -0.563 57.627 58.200 -0.016 0.000 1.069 272 S CB -0.551 62.652 63.200 0.005 0.000 1.012 272 S HN 0.419 nan 8.310 nan 0.000 0.510 273 M N 4.745 124.328 119.600 -0.028 0.000 2.508 273 M HA 0.445 4.925 4.480 -0.001 0.000 0.327 273 M C -0.343 175.909 176.300 -0.080 0.000 1.160 273 M CA -0.855 54.413 55.300 -0.054 0.000 0.980 273 M CB 1.546 34.096 32.600 -0.083 0.000 1.693 273 M HN 0.348 nan 8.290 nan 0.000 0.452 274 I N 4.190 124.647 120.570 -0.188 0.000 2.505 274 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 274 I C 0.047 176.025 176.117 -0.233 0.000 1.104 274 I CA 0.069 61.184 61.300 -0.308 0.000 1.387 274 I CB -0.703 36.788 38.000 -0.849 0.000 1.404 274 I HN 0.516 nan 8.210 nan 0.000 0.528 275 L N 7.090 128.251 121.223 -0.103 0.000 2.325 275 L HA 0.393 4.733 4.340 -0.001 0.000 0.279 275 L C 0.523 177.370 176.870 -0.039 0.000 1.054 275 L CA -0.399 54.416 54.840 -0.043 0.000 0.804 275 L CB 0.992 43.073 42.059 0.037 0.000 1.200 275 L HN 0.564 nan 8.230 nan 0.000 0.436 276 Q N 1.995 121.778 119.800 -0.029 0.000 2.632 276 Q HA 0.296 4.635 4.340 -0.001 0.000 0.352 276 Q C 0.441 176.445 176.000 0.006 0.000 0.821 276 Q CA 0.211 56.011 55.803 -0.006 0.000 1.060 276 Q CB 1.364 30.088 28.738 -0.023 0.000 1.429 276 Q HN 1.080 nan 8.270 nan 0.000 0.391 277 G N 0.405 109.213 108.800 0.015 0.000 3.134 277 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.195 277 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.195 277 G C -0.146 174.753 174.900 -0.001 0.000 1.054 277 G CA -0.786 44.317 45.100 0.006 0.000 0.828 277 G HN 0.311 nan 8.290 nan 0.000 0.462 278 E N 0.410 120.607 120.200 -0.004 0.000 2.452 278 E HA 0.420 4.769 4.350 -0.001 0.000 0.261 278 E C 0.393 177.047 176.600 0.090 0.000 0.987 278 E CA 0.277 56.643 56.400 -0.056 0.000 0.926 278 E CB -0.146 29.553 29.700 -0.000 0.000 0.934 278 E HN 0.538 nan 8.360 nan 0.000 0.452 279 Y N 0.311 120.614 120.300 0.005 0.000 4.705 279 Y HA -0.316 4.233 4.550 -0.001 0.000 0.226 279 Y C 0.982 176.889 175.900 0.011 0.000 1.039 279 Y CA 1.052 59.160 58.100 0.013 0.000 1.968 279 Y CB -1.925 36.550 38.460 0.025 0.000 1.614 279 Y HN 0.961 nan 8.280 nan 0.000 0.619 283 E N 3.102 123.337 120.200 0.058 0.000 2.393 283 E HA 0.438 4.788 4.350 -0.001 0.000 0.273 283 E C -0.296 176.357 176.600 0.087 0.000 0.918 283 E CA -0.768 55.672 56.400 0.067 0.000 0.773 283 E CB 2.036 31.775 29.700 0.065 0.000 1.275 283 E HN 0.579 nan 8.360 nan 0.000 0.451 284 N N 0.395 119.180 118.700 0.141 0.000 2.716 284 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 284 N C -1.087 174.533 175.510 0.183 0.000 1.033 284 N CA 0.735 53.936 53.050 0.252 0.000 0.727 284 N CB -0.666 37.946 38.487 0.208 0.000 0.950 284 N HN 0.223 nan 8.380 nan 0.000 0.541 285 V N -4.280 115.738 119.914 0.174 0.000 3.178 285 V HA 0.878 4.998 4.120 -0.001 0.000 0.302 285 V C -0.533 175.675 176.094 0.191 0.000 1.262 285 V CA -0.600 61.743 62.300 0.072 0.000 1.030 285 V CB 1.878 33.674 31.823 -0.045 0.000 1.074 285 V HN 0.137 nan 8.190 nan 0.000 0.438 286 A N 1.344 124.297 122.820 0.220 0.000 2.290 286 A HA 0.952 5.272 4.320 -0.001 0.000 0.310 286 A C -0.490 177.130 177.584 0.060 0.000 1.202 286 A CA -0.410 51.703 52.037 0.126 0.000 0.837 286 A CB 1.269 20.366 19.000 0.162 0.000 1.139 286 A HN 2.168 nan 8.150 nan 0.000 0.509 287 V N 1.605 121.533 119.914 0.024 0.000 3.204 287 V HA 0.706 4.825 4.120 -0.001 0.000 0.298 287 V C 0.364 176.439 176.094 -0.032 0.000 1.328 287 V CA 0.054 62.359 62.300 0.009 0.000 1.035 287 V CB 2.161 33.994 31.823 0.016 0.000 1.095 287 V HN 1.505 nan 8.190 nan 0.000 0.442 288 G N 3.039 111.807 108.800 -0.053 0.000 2.334 288 G HA2 0.544 4.504 3.960 -0.001 0.000 0.261 288 G HA3 0.544 4.504 3.960 -0.001 0.000 0.261 288 G C -0.499 174.294 174.900 -0.178 0.000 1.257 288 G CA 0.589 45.619 45.100 -0.116 0.000 0.935 288 G HN 1.595 nan 8.290 nan 0.000 0.480 289 V N 0.379 120.174 119.914 -0.198 0.000 3.087 289 V HA 0.685 4.805 4.120 -0.001 0.000 0.306 289 V C -2.905 173.029 176.094 -0.267 0.000 1.187 289 V CA -2.950 59.212 62.300 -0.231 0.000 0.999 289 V CB 2.207 33.932 31.823 -0.163 0.000 1.049 289 V HN 0.460 nan 8.190 nan 0.000 0.431 290 P HA 0.460 nan 4.420 nan 0.000 0.262 290 P C -0.449 176.717 177.300 -0.222 0.000 1.199 290 P CA 0.770 63.635 63.100 -0.392 0.000 0.763 290 P CB 0.581 32.156 31.700 -0.208 0.000 0.790 291 A N 3.507 126.167 122.820 -0.267 0.000 2.423 291 A HA 0.620 4.940 4.320 -0.001 0.000 0.304 291 A C -0.703 176.771 177.584 -0.184 0.000 1.104 291 A CA -0.781 51.136 52.037 -0.201 0.000 0.757 291 A CB 1.373 20.228 19.000 -0.242 0.000 1.313 291 A HN 0.371 nan 8.150 nan 0.000 0.423 292 K N 1.456 121.762 120.400 -0.157 0.000 2.213 292 K HA 0.641 4.960 4.320 -0.001 0.000 0.270 292 K C -1.294 175.197 176.600 -0.181 0.000 1.002 292 K CA -0.250 55.961 56.287 -0.127 0.000 0.868 292 K CB 0.616 33.068 32.500 -0.080 0.000 1.093 292 K HN 0.651 nan 8.250 nan 0.000 0.454 293 L N 2.531 123.658 121.223 -0.160 0.000 2.331 293 L HA 0.729 5.068 4.340 -0.001 0.000 0.275 293 L C 0.510 177.315 176.870 -0.107 0.000 1.022 293 L CA -0.665 54.067 54.840 -0.181 0.000 0.812 293 L CB 1.931 43.892 42.059 -0.164 0.000 1.257 293 L HN 0.912 nan 8.230 nan 0.000 0.435 294 G N 0.719 109.464 108.800 -0.091 0.000 2.341 294 G HA2 0.120 4.080 3.960 -0.001 0.000 0.299 294 G HA3 0.120 4.080 3.960 -0.001 0.000 0.299 294 G C -0.190 174.694 174.900 -0.025 0.000 1.274 294 G CA -0.169 44.902 45.100 -0.048 0.000 0.853 294 G HN 0.616 nan 8.290 nan 0.000 0.493 295 K N -0.460 119.933 120.400 -0.012 0.000 2.152 295 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 295 K C 1.151 177.757 176.600 0.010 0.000 1.048 295 K CA 1.641 57.930 56.287 0.003 0.000 0.933 295 K CB -0.039 32.463 32.500 0.003 0.000 0.721 295 K HN 0.206 nan 8.250 nan 0.000 0.447 296 N N 0.836 119.533 118.700 -0.005 0.000 2.398 296 N HA 0.071 4.810 4.740 -0.001 0.000 0.188 296 N C 0.769 176.280 175.510 0.002 0.000 1.122 296 N CA 0.931 53.981 53.050 0.001 0.000 0.866 296 N CB 1.032 39.513 38.487 -0.011 0.000 0.970 296 N HN 0.540 nan 8.380 nan 0.000 0.462 297 G N 0.361 109.155 108.800 -0.009 0.000 2.601 297 G HA2 0.006 3.966 3.960 -0.001 0.000 0.224 297 G HA3 0.006 3.966 3.960 -0.001 0.000 0.224 297 G C -0.849 173.853 174.900 -0.331 0.000 1.171 297 G CA -0.153 44.928 45.100 -0.032 0.000 1.009 297 G HN 0.524 nan 8.290 nan 0.000 0.589 302 V N 2.371 122.232 119.914 -0.089 0.000 2.557 302 V HA 0.091 4.210 4.120 -0.001 0.000 0.301 302 V C 1.620 177.698 176.094 -0.026 0.000 1.026 302 V CA 1.025 63.299 62.300 -0.043 0.000 1.137 302 V CB 0.573 32.402 31.823 0.011 0.000 0.917 302 V HN 0.920 nan 8.190 nan 0.000 0.484 303 A N 3.438 126.251 122.820 -0.012 0.000 2.070 303 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 303 A C 1.042 178.649 177.584 0.038 0.000 1.159 303 A CA 0.832 52.877 52.037 0.012 0.000 0.656 303 A CB -0.486 18.533 19.000 0.031 0.000 0.800 303 A HN 0.986 nan 8.150 nan 0.000 0.453 304 D N -0.112 120.324 120.400 0.061 0.000 3.038 304 D HA -0.136 4.503 4.640 -0.001 0.000 0.229 304 D C -0.530 175.815 176.300 0.074 0.000 1.182 304 D CA 0.752 54.763 54.000 0.018 0.000 0.852 304 D CB -0.641 40.109 40.800 -0.082 0.000 0.932 304 D HN 0.266 nan 8.370 nan 0.000 0.406 305 I N 0.922 121.606 120.570 0.191 0.000 2.488 305 I HA 0.134 4.303 4.170 -0.001 0.000 0.299 305 I C 1.272 177.514 176.117 0.207 0.000 0.984 305 I CA -0.405 61.005 61.300 0.184 0.000 1.250 305 I CB 1.245 39.390 38.000 0.242 0.000 1.389 305 I HN -0.142 nan 8.210 nan 0.000 0.488 306 K N 5.509 125.990 120.400 0.135 0.000 2.412 306 K HA 0.323 4.643 4.320 -0.001 0.000 0.284 306 K C -0.746 175.946 176.600 0.154 0.000 1.046 306 K CA -0.021 56.341 56.287 0.125 0.000 0.999 306 K CB 0.484 33.024 32.500 0.066 0.000 0.941 306 K HN 0.378 nan 8.250 nan 0.000 0.474 307 L N 2.045 123.388 121.223 0.199 0.000 2.331 307 L HA 0.234 4.573 4.340 -0.001 0.000 0.275 307 L C 0.683 177.616 176.870 0.105 0.000 1.022 307 L CA -0.736 54.201 54.840 0.163 0.000 0.812 307 L CB 1.762 43.936 42.059 0.191 0.000 1.257 307 L HN 0.668 nan 8.230 nan 0.000 0.435 308 S N 0.866 116.604 115.700 0.064 0.000 2.537 308 S HA -0.116 4.354 4.470 -0.001 0.000 0.280 308 S C 0.891 175.506 174.600 0.026 0.000 1.335 308 S CA -0.006 58.210 58.200 0.026 0.000 1.025 308 S CB 0.389 63.587 63.200 -0.003 0.000 0.836 308 S HN 0.698 nan 8.310 nan 0.000 0.523 309 D N 1.560 121.964 120.400 0.007 0.000 2.097 309 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 309 D C 1.781 178.066 176.300 -0.024 0.000 0.984 309 D CA 1.621 55.621 54.000 0.001 0.000 0.826 309 D CB -0.442 40.355 40.800 -0.005 0.000 0.973 309 D HN 0.889 nan 8.370 nan 0.000 0.460 310 E N 0.851 121.025 120.200 -0.043 0.000 2.171 310 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 310 E C 1.488 178.005 176.600 -0.139 0.000 0.997 310 E CA 1.058 57.409 56.400 -0.081 0.000 0.810 310 E CB 0.124 29.777 29.700 -0.077 0.000 0.738 310 E HN 0.342 nan 8.360 nan 0.000 0.467 311 E N -0.266 119.877 120.200 -0.095 0.000 2.299 311 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 311 E C 1.951 178.484 176.600 -0.111 0.000 0.998 311 E CA 0.471 56.800 56.400 -0.118 0.000 0.851 311 E CB 0.141 29.898 29.700 0.096 0.000 0.795 311 E HN 0.397 nan 8.360 nan 0.000 0.492 312 I N 1.267 121.815 120.570 -0.035 0.000 2.761 312 I HA -0.141 4.029 4.170 -0.001 0.000 0.261 312 I C 2.034 178.119 176.117 -0.053 0.000 1.198 312 I CA 0.463 61.768 61.300 0.007 0.000 1.482 312 I CB -0.056 38.000 38.000 0.093 0.000 1.100 312 I HN 0.003 nan 8.210 nan 0.000 0.445 313 E N 1.786 121.920 120.200 -0.109 0.000 2.015 313 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 313 E C 2.065 178.544 176.600 -0.201 0.000 0.991 313 E CA 1.189 57.516 56.400 -0.122 0.000 0.802 313 E CB -0.299 29.326 29.700 -0.124 0.000 0.759 313 E HN 0.466 nan 8.360 nan 0.000 0.447 314 K N 0.557 120.715 120.400 -0.403 0.000 2.113 314 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 314 K C 2.221 178.564 176.600 -0.429 0.000 1.047 314 K CA 0.786 56.674 56.287 -0.664 0.000 0.928 314 K CB -0.252 31.340 32.500 -1.513 0.000 0.716 314 K HN -0.018 nan 8.250 nan 0.000 0.446 315 L N 1.665 122.742 121.223 -0.244 0.000 2.046 315 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 315 L C 2.132 179.024 176.870 0.036 0.000 1.077 315 L CA 1.630 56.527 54.840 0.094 0.000 0.747 315 L CB -0.309 41.791 42.059 0.068 0.000 0.896 315 L HN 0.055 nan 8.230 nan 0.000 0.432 316 R N -0.875 119.619 120.500 -0.010 0.000 2.092 316 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 316 R C 2.070 178.368 176.300 -0.004 0.000 1.119 316 R CA 1.460 57.562 56.100 0.004 0.000 0.970 316 R CB -0.527 29.773 30.300 -0.001 0.000 0.864 316 R HN 0.513 nan 8.270 nan 0.000 0.440 317 N N 0.173 118.855 118.700 -0.030 0.000 2.018 317 N HA -0.170 4.569 4.740 -0.001 0.000 0.196 317 N C 1.652 177.172 175.510 0.016 0.000 1.043 317 N CA 2.054 55.093 53.050 -0.019 0.000 0.856 317 N CB -0.016 38.442 38.487 -0.049 0.000 1.042 317 N HN 0.047 nan 8.380 nan 0.000 0.423 318 S N 0.152 115.882 115.700 0.049 0.000 2.383 318 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 318 S C 2.020 176.648 174.600 0.047 0.000 1.030 318 S CA 1.094 59.340 58.200 0.076 0.000 1.002 318 S CB -0.366 62.920 63.200 0.143 0.000 0.829 318 S HN 0.501 nan 8.310 nan 0.000 0.467 319 A N 1.510 124.353 122.820 0.039 0.000 1.930 319 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 319 A C 2.091 179.681 177.584 0.009 0.000 1.175 319 A CA 1.529 53.581 52.037 0.023 0.000 0.627 319 A CB -0.391 18.627 19.000 0.029 0.000 0.815 319 A HN 0.348 nan 8.150 nan 0.000 0.443 320 K N -0.003 120.403 120.400 0.010 0.000 2.026 320 K HA 0.005 4.324 4.320 -0.001 0.000 0.208 320 K C 1.679 178.280 176.600 0.003 0.000 1.048 320 K CA 1.487 57.776 56.287 0.004 0.000 0.929 320 K CB -0.422 32.081 32.500 0.004 0.000 0.713 320 K HN 0.547 nan 8.250 nan 0.000 0.439 321 I N 0.609 121.185 120.570 0.009 0.000 2.127 321 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 321 I C 2.044 178.164 176.117 0.004 0.000 1.075 321 I CA 1.314 62.620 61.300 0.011 0.000 1.334 321 I CB -0.327 37.686 38.000 0.021 0.000 1.040 321 I HN 0.111 nan 8.210 nan 0.000 0.405 322 L N 0.038 121.263 121.223 0.003 0.000 2.042 322 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 322 L C 2.762 179.605 176.870 -0.044 0.000 1.076 322 L CA 1.141 55.973 54.840 -0.013 0.000 0.749 322 L CB -0.527 41.528 42.059 -0.006 0.000 0.893 322 L HN 0.208 nan 8.230 nan 0.000 0.432 323 R N 0.660 121.134 120.500 -0.044 0.000 2.075 323 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 323 R C 2.064 178.339 176.300 -0.041 0.000 1.126 323 R CA 1.509 57.571 56.100 -0.064 0.000 0.963 323 R CB -0.310 29.965 30.300 -0.042 0.000 0.858 323 R HN 0.400 nan 8.270 nan 0.000 0.435 324 E N -0.239 119.950 120.200 -0.018 0.000 2.051 324 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 324 E C 2.096 178.696 176.600 0.000 0.000 0.991 324 E CA 1.352 57.749 56.400 -0.004 0.000 0.799 324 E CB -0.168 29.534 29.700 0.003 0.000 0.748 324 E HN 0.316 nan 8.360 nan 0.000 0.449 325 R N 0.193 120.692 120.500 -0.003 0.000 2.193 325 R HA -0.113 4.227 4.340 -0.001 0.000 0.229 325 R C 2.107 178.407 176.300 0.001 0.000 1.110 325 R CA 0.600 56.704 56.100 0.005 0.000 0.988 325 R CB -0.128 30.175 30.300 0.006 0.000 0.871 325 R HN 0.088 nan 8.270 nan 0.000 0.458 326 L N 0.857 122.067 121.223 -0.021 0.000 2.072 326 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 326 L C 1.977 178.873 176.870 0.044 0.000 1.079 326 L CA 1.672 56.506 54.840 -0.010 0.000 0.752 326 L CB -0.371 41.612 42.059 -0.127 0.000 0.906 326 L HN 0.106 nan 8.230 nan 0.000 0.436 327 E N -0.403 119.807 120.200 0.016 0.000 2.077 327 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 327 E C 1.902 178.521 176.600 0.032 0.000 0.989 327 E CA 1.135 57.549 56.400 0.023 0.000 0.800 327 E CB -0.162 29.545 29.700 0.012 0.000 0.746 327 E HN 0.526 nan 8.360 nan 0.000 0.452 328 E N 0.318 120.541 120.200 0.038 0.000 2.333 328 E HA -0.188 4.161 4.350 -0.001 0.000 0.200 328 E C 1.595 178.241 176.600 0.076 0.000 1.010 328 E CA 0.718 57.157 56.400 0.066 0.000 0.841 328 E CB -0.016 29.727 29.700 0.072 0.000 0.757 328 E HN 0.316 nan 8.360 nan 0.000 0.508 329 L N -1.483 119.755 121.223 0.025 0.000 2.731 329 L HA 0.257 4.596 4.340 -0.001 0.000 0.240 329 L C 1.175 178.022 176.870 -0.039 0.000 1.120 329 L CA 0.208 55.014 54.840 -0.055 0.000 0.913 329 L CB 0.741 42.792 42.059 -0.014 0.000 1.213 329 L HN 0.193 nan 8.230 nan 0.000 0.515 330 G N -0.501 108.276 108.800 -0.039 0.000 2.140 330 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.211 330 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.211 330 G C -0.311 174.403 174.900 -0.310 0.000 1.013 330 G CA -0.322 44.680 45.100 -0.164 0.000 0.705 330 G HN 0.240 nan 8.290 nan 0.000 0.508 331 Y N 0.000 120.301 120.300 0.001 0.000 2.660 331 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 331 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 331 Y CB 0.000 38.505 38.460 0.076 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758