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 3jvg_1_A DATA FIRST_RESID 6 DATA SEQUENCE SHMLKLLHFA TFQNSTSVLV GGLGLLGDVK MGSLDSRTGN IRYYRPWLRP DATA SEQUENCE SLPKGDWDVI ESSIKSYVRD FSRLVQMYTX VPYPFVFQSS IGCELQSNGT DATA SEQUENCE IRTFFDIAYE GQNFLRFNLD AGTWDQMQHN QLSAKAEHLM ANASTLNEVI DATA SEQUENCE QVLLNDTCVD ILRLFIQAGK ADLERQVPPM AVVFARTAXX XQLLLVcRVT DATA SEQUENCE SFYPRPIAVT WLRDGREVPP SPALSTGTVL PNADLTYQLR STLLVSPXXX DATA SEQUENCE HGYAcRVQHC SLGXRSLLVP WH 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.334 174.600 -0.443 0.000 1.055 6 S CA 0.000 58.090 58.200 -0.182 0.000 1.107 6 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 7 H N 2.296 121.401 119.070 0.058 0.000 2.865 7 H HA 0.813 5.369 4.556 0.000 0.000 0.372 7 H C -0.298 175.095 175.328 0.108 0.000 1.173 7 H CA -0.686 55.411 56.048 0.082 0.000 1.147 7 H CB 1.963 31.771 29.762 0.077 0.000 1.805 7 H HN 0.769 nan 8.280 nan 0.000 0.553 8 M N 2.611 122.371 119.600 0.267 0.000 2.371 8 M HA 0.420 4.900 4.480 0.000 0.000 0.287 8 M C -2.188 174.271 176.300 0.264 0.000 1.149 8 M CA -1.156 54.294 55.300 0.250 0.000 0.929 8 M CB 2.069 34.806 32.600 0.228 0.000 1.683 8 M HN 0.490 nan 8.290 nan 0.000 0.470 9 L N 4.684 126.053 121.223 0.243 0.000 2.333 9 L HA 0.677 5.017 4.340 0.000 0.000 0.280 9 L C -1.540 175.464 176.870 0.223 0.000 1.004 9 L CA 0.074 55.050 54.840 0.227 0.000 0.820 9 L CB 1.549 43.697 42.059 0.149 0.000 1.247 9 L HN 0.810 nan 8.230 nan 0.000 0.416 10 K N 5.708 126.257 120.400 0.247 0.000 2.507 10 K HA 0.567 4.887 4.320 0.000 0.000 0.251 10 K C -1.917 174.791 176.600 0.181 0.000 0.943 10 K CA -0.594 55.864 56.287 0.283 0.000 0.794 10 K CB 1.382 34.111 32.500 0.382 0.000 1.188 10 K HN 0.696 nan 8.250 nan 0.000 0.428 11 L N 5.714 127.003 121.223 0.110 0.000 2.296 11 L HA 0.515 4.855 4.340 0.000 0.000 0.286 11 L C -0.585 176.354 176.870 0.114 0.000 1.023 11 L CA -0.947 53.928 54.840 0.059 0.000 0.812 11 L CB 1.298 43.318 42.059 -0.067 0.000 1.223 11 L HN 0.454 nan 8.230 nan 0.000 0.421 12 L N 3.631 124.942 121.223 0.146 0.000 2.346 12 L HA 0.577 4.917 4.340 0.000 0.000 0.276 12 L C -0.495 176.518 176.870 0.238 0.000 1.006 12 L CA -0.634 54.336 54.840 0.217 0.000 0.817 12 L CB 1.796 43.993 42.059 0.230 0.000 1.272 12 L HN 0.624 nan 8.230 nan 0.000 0.421 13 H N 3.718 122.879 119.070 0.152 0.000 2.851 13 H HA 0.595 5.152 4.556 0.000 0.000 0.372 13 H C -1.928 173.511 175.328 0.185 0.000 1.158 13 H CA -0.622 55.464 56.048 0.064 0.000 1.159 13 H CB 2.394 32.188 29.762 0.053 0.000 1.757 13 H HN 0.488 nan 8.280 nan 0.000 0.546 14 F N 1.111 120.744 119.950 -0.528 0.000 2.645 14 F HA 0.836 5.363 4.527 0.000 0.000 0.310 14 F C -1.754 173.742 175.800 -0.507 0.000 1.102 14 F CA -0.966 56.752 58.000 -0.469 0.000 0.952 14 F CB 1.627 40.539 39.000 -0.146 0.000 1.326 14 F HN 0.686 nan 8.300 nan 0.000 0.456 15 A N 1.108 123.879 122.820 -0.082 0.000 2.437 15 A HA 0.672 4.992 4.320 0.000 0.000 0.293 15 A C -1.223 176.393 177.584 0.054 0.000 1.038 15 A CA -0.705 51.246 52.037 -0.143 0.000 0.708 15 A CB 1.215 20.060 19.000 -0.259 0.000 1.251 15 A HN 0.781 nan 8.150 nan 0.000 0.409 16 T N 2.873 117.394 114.554 -0.054 0.000 2.733 16 T HA 0.478 4.828 4.350 0.000 0.000 0.294 16 T C -0.676 173.911 174.700 -0.189 0.000 0.956 16 T CA 0.264 62.371 62.100 0.012 0.000 0.987 16 T CB -0.392 68.490 68.868 0.024 0.000 0.920 16 T HN 0.319 nan 8.240 nan 0.000 0.470 17 F N 3.030 122.918 119.950 -0.103 0.000 2.404 17 F HA 0.238 4.765 4.527 0.000 0.000 0.359 17 F C 1.748 177.413 175.800 -0.224 0.000 1.134 17 F CA -0.548 57.325 58.000 -0.212 0.000 1.160 17 F CB 0.641 39.425 39.000 -0.359 0.000 1.186 17 F HN 0.600 nan 8.300 nan 0.000 0.526 18 Q N 1.839 121.580 119.800 -0.098 0.000 2.163 18 Q HA 0.001 4.341 4.340 0.000 0.000 0.198 18 Q C 0.250 176.152 176.000 -0.163 0.000 0.954 18 Q CA 0.872 56.625 55.803 -0.084 0.000 0.851 18 Q CB 0.111 28.800 28.738 -0.082 0.000 0.928 18 Q HN 0.760 nan 8.270 nan 0.000 0.459 19 N N -2.180 116.263 118.700 -0.428 0.000 3.344 19 N HA -0.003 4.737 4.740 0.000 0.000 0.296 19 N C 0.157 174.999 175.510 -1.112 0.000 1.571 19 N CA -0.007 52.596 53.050 -0.745 0.000 0.844 19 N CB 0.140 38.450 38.487 -0.294 0.000 1.718 19 N HN -0.127 nan 8.380 nan 0.000 0.589 20 S N -2.190 113.025 115.700 -0.809 0.000 2.507 20 S HA -0.087 4.383 4.470 0.000 0.000 0.235 20 S C 1.085 175.580 174.600 -0.176 0.000 0.988 20 S CA 1.535 59.480 58.200 -0.426 0.000 0.944 20 S CB -1.119 62.041 63.200 -0.066 0.000 0.762 20 S HN 0.921 nan 8.310 nan 0.000 0.526 21 T N -2.254 112.195 114.554 -0.174 0.000 3.040 21 T HA 0.370 4.720 4.350 0.000 0.000 0.266 21 T C 0.281 174.928 174.700 -0.088 0.000 1.005 21 T CA 0.080 62.127 62.100 -0.087 0.000 0.906 21 T CB 0.277 69.107 68.868 -0.064 0.000 1.082 21 T HN 0.256 nan 8.240 nan 0.000 0.531 22 S N 0.673 116.293 115.700 -0.133 0.000 2.594 22 S HA 0.699 5.169 4.470 0.000 0.000 0.296 22 S C -1.293 173.207 174.600 -0.166 0.000 1.124 22 S CA -0.538 57.586 58.200 -0.127 0.000 1.011 22 S CB 1.655 64.784 63.200 -0.119 0.000 1.016 22 S HN 0.640 nan 8.310 nan 0.000 0.485 23 V N 6.902 126.702 119.914 -0.191 0.000 2.733 23 V HA 0.600 4.720 4.120 0.000 0.000 0.306 23 V C -1.743 174.198 176.094 -0.255 0.000 1.084 23 V CA -0.855 61.246 62.300 -0.332 0.000 0.905 23 V CB 1.684 33.135 31.823 -0.620 0.000 1.010 23 V HN 0.907 nan 8.190 nan 0.000 0.424 24 L N 7.133 128.215 121.223 -0.235 0.000 2.265 24 L HA 0.687 5.027 4.340 0.000 0.000 0.289 24 L C -0.388 176.361 176.870 -0.202 0.000 1.033 24 L CA -0.692 54.053 54.840 -0.159 0.000 0.814 24 L CB 1.423 43.435 42.059 -0.079 0.000 1.203 24 L HN 0.410 nan 8.230 nan 0.000 0.423 25 V N 1.896 121.670 119.914 -0.234 0.000 2.630 25 V HA 0.871 4.991 4.120 0.000 0.000 0.305 25 V C 0.526 176.323 176.094 -0.494 0.000 1.046 25 V CA -0.406 61.688 62.300 -0.344 0.000 0.934 25 V CB 1.806 33.500 31.823 -0.214 0.000 1.003 25 V HN 0.885 nan 8.190 nan 0.000 0.451 26 G N 0.934 109.135 108.800 -0.998 0.000 2.672 26 G HA2 0.815 4.775 3.960 0.000 0.000 0.292 26 G HA3 0.815 4.775 3.960 0.000 0.000 0.292 26 G C -0.732 173.667 174.900 -0.835 0.000 1.375 26 G CA -0.308 44.187 45.100 -1.009 0.000 0.890 26 G HN 1.157 nan 8.290 nan 0.000 0.476 27 G N -0.965 107.618 108.800 -0.361 0.000 2.673 27 G HA2 0.605 4.566 3.960 0.000 0.000 0.292 27 G HA3 0.605 4.566 3.960 0.000 0.000 0.292 27 G C -1.856 173.028 174.900 -0.026 0.000 1.450 27 G CA -0.566 44.462 45.100 -0.121 0.000 0.837 27 G HN 0.675 nan 8.290 nan 0.000 0.505 28 L N 0.196 121.449 121.223 0.049 0.000 2.409 28 L HA 0.768 5.108 4.340 0.000 0.000 0.262 28 L C 0.192 177.089 176.870 0.046 0.000 0.992 28 L CA -0.999 53.870 54.840 0.048 0.000 0.817 28 L CB 2.569 44.707 42.059 0.132 0.000 1.350 28 L HN 0.805 nan 8.230 nan 0.000 0.411 29 G N 3.333 112.139 108.800 0.009 0.000 2.417 29 G HA2 0.696 4.656 3.960 0.000 0.000 0.320 29 G HA3 0.696 4.656 3.960 0.000 0.000 0.320 29 G C -1.296 173.667 174.900 0.105 0.000 1.204 29 G CA -0.316 44.815 45.100 0.052 0.000 0.923 29 G HN 0.356 nan 8.290 nan 0.000 0.466 30 L N 2.057 123.379 121.223 0.165 0.000 2.381 30 L HA 0.545 4.885 4.340 0.000 0.000 0.268 30 L C -0.559 176.461 176.870 0.250 0.000 0.997 30 L CA -0.919 54.041 54.840 0.200 0.000 0.818 30 L CB 2.747 44.924 42.059 0.197 0.000 1.310 30 L HN 0.241 nan 8.230 nan 0.000 0.416 31 L N 2.991 124.380 121.223 0.277 0.000 2.353 31 L HA 0.499 4.839 4.340 0.000 0.000 0.270 31 L C 0.741 177.782 176.870 0.285 0.000 1.003 31 L CA 0.367 55.396 54.840 0.315 0.000 0.862 31 L CB 0.621 42.912 42.059 0.387 0.000 1.221 31 L HN 0.937 nan 8.230 nan 0.000 0.430 32 G N 4.844 113.798 108.800 0.257 0.000 2.629 32 G HA2 -0.407 3.554 3.960 0.000 0.000 0.313 32 G HA3 -0.407 3.554 3.960 0.000 0.000 0.313 32 G C 0.344 175.376 174.900 0.221 0.000 1.217 32 G CA 0.721 45.952 45.100 0.218 0.000 0.994 32 G HN 0.838 nan 8.290 nan 0.000 0.549 33 D N 0.230 120.784 120.400 0.257 0.000 2.402 33 D HA 0.330 4.970 4.640 0.000 0.000 0.216 33 D C 0.746 177.214 176.300 0.281 0.000 1.128 33 D CA 0.181 54.348 54.000 0.278 0.000 0.833 33 D CB 0.064 41.078 40.800 0.357 0.000 0.971 33 D HN 0.529 nan 8.370 nan 0.000 0.503 34 V N 1.141 121.223 119.914 0.279 0.000 2.408 34 V HA 0.120 4.240 4.120 0.000 0.000 0.267 34 V C 0.598 176.829 176.094 0.230 0.000 1.047 34 V CA -0.701 61.749 62.300 0.251 0.000 0.937 34 V CB 0.828 32.826 31.823 0.293 0.000 0.999 34 V HN -0.022 nan 8.190 nan 0.000 0.472 35 K N 5.331 125.854 120.400 0.205 0.000 2.338 35 K HA 0.287 4.607 4.320 0.000 0.000 0.290 35 K C 0.863 177.584 176.600 0.201 0.000 1.069 35 K CA 0.006 56.429 56.287 0.226 0.000 0.941 35 K CB 0.737 33.416 32.500 0.298 0.000 1.023 35 K HN 0.626 nan 8.250 nan 0.000 0.477 36 M N 0.961 120.601 119.600 0.066 0.000 2.193 36 M HA 0.035 4.515 4.480 0.000 0.000 0.265 36 M C 1.053 177.162 176.300 -0.318 0.000 1.071 36 M CA 0.898 56.139 55.300 -0.098 0.000 1.140 36 M CB 0.238 32.795 32.600 -0.072 0.000 1.369 36 M HN 0.844 nan 8.290 nan 0.000 0.423 37 G N -0.785 107.720 108.800 -0.492 0.000 2.340 37 G HA2 0.448 4.408 3.960 0.000 0.000 0.299 37 G HA3 0.448 4.408 3.960 0.000 0.000 0.299 37 G C -1.613 172.844 174.900 -0.738 0.000 1.291 37 G CA -0.148 44.324 45.100 -1.046 0.000 0.841 37 G HN 0.309 nan 8.290 nan 0.000 0.500 38 S N -1.851 113.435 115.700 -0.690 0.000 2.672 38 S HA 0.750 5.220 4.470 0.000 0.000 0.271 38 S C -1.983 172.452 174.600 -0.275 0.000 1.171 38 S CA -0.723 57.275 58.200 -0.337 0.000 0.817 38 S CB 1.786 64.889 63.200 -0.161 0.000 1.150 38 S HN 1.375 nan 8.310 nan 0.000 0.478 39 L N 2.292 123.414 121.223 -0.169 0.000 2.287 39 L HA 0.494 4.834 4.340 0.000 0.000 0.287 39 L C -0.510 176.294 176.870 -0.110 0.000 1.022 39 L CA -0.168 54.586 54.840 -0.143 0.000 0.814 39 L CB 1.217 43.198 42.059 -0.129 0.000 1.217 39 L HN 0.862 nan 8.230 nan 0.000 0.420 40 D N 2.215 122.558 120.400 -0.095 0.000 2.349 40 D HA -0.029 4.611 4.640 0.000 0.000 0.266 40 D C 0.975 177.236 176.300 -0.066 0.000 1.293 40 D CA 0.357 54.320 54.000 -0.062 0.000 0.926 40 D CB 1.097 41.866 40.800 -0.053 0.000 1.090 40 D HN 0.729 nan 8.370 nan 0.000 0.502 41 S N 4.327 119.990 115.700 -0.063 0.000 2.500 41 S HA -0.109 4.361 4.470 0.000 0.000 0.239 41 S C 1.610 176.173 174.600 -0.062 0.000 0.989 41 S CA 0.330 58.482 58.200 -0.079 0.000 0.951 41 S CB 0.304 63.464 63.200 -0.066 0.000 0.759 41 S HN 0.421 nan 8.310 nan 0.000 0.523 42 R N 1.165 121.638 120.500 -0.045 0.000 2.074 42 R HA 0.081 4.421 4.340 0.000 0.000 0.218 42 R C 2.667 178.945 176.300 -0.037 0.000 1.137 42 R CA 1.851 57.928 56.100 -0.038 0.000 0.998 42 R CB -1.175 29.108 30.300 -0.028 0.000 0.895 42 R HN 0.722 nan 8.270 nan 0.000 0.442 43 T N -3.696 110.837 114.554 -0.036 0.000 3.037 43 T HA 0.161 4.511 4.350 0.000 0.000 0.252 43 T C 1.351 176.030 174.700 -0.034 0.000 1.073 43 T CA 0.840 62.922 62.100 -0.031 0.000 1.091 43 T CB 0.537 69.389 68.868 -0.026 0.000 0.935 43 T HN 0.379 nan 8.240 nan 0.000 0.488 44 G N 1.589 110.362 108.800 -0.046 0.000 2.148 44 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 44 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 44 G C -0.159 174.711 174.900 -0.049 0.000 0.981 44 G CA 0.030 45.101 45.100 -0.049 0.000 0.670 44 G HN 0.698 nan 8.290 nan 0.000 0.528 45 N N -0.475 118.194 118.700 -0.052 0.000 2.530 45 N HA 0.528 5.269 4.740 0.000 0.000 0.277 45 N C 0.183 175.626 175.510 -0.111 0.000 1.168 45 N CA -0.640 52.375 53.050 -0.058 0.000 0.979 45 N CB 0.846 39.309 38.487 -0.040 0.000 1.141 45 N HN 0.189 nan 8.380 nan 0.000 0.459 46 I N 1.949 122.426 120.570 -0.155 0.000 2.519 46 I HA 0.137 4.308 4.170 0.000 0.000 0.287 46 I C 0.452 176.318 176.117 -0.418 0.000 1.047 46 I CA 0.180 61.288 61.300 -0.321 0.000 1.381 46 I CB 0.586 38.342 38.000 -0.406 0.000 1.417 46 I HN 0.319 nan 8.210 nan 0.000 0.540 47 R N 5.264 125.459 120.500 -0.508 0.000 2.514 47 R HA 0.520 4.860 4.340 0.000 0.000 0.301 47 R C -1.615 174.249 176.300 -0.727 0.000 0.962 47 R CA -0.802 55.047 56.100 -0.419 0.000 0.882 47 R CB 1.483 31.658 30.300 -0.209 0.000 1.143 47 R HN 0.394 nan 8.270 nan 0.000 0.452 48 Y N 1.666 121.768 120.300 -0.329 0.000 2.328 48 Y HA 0.237 4.787 4.550 0.000 0.000 0.337 48 Y C 0.136 175.925 175.900 -0.185 0.000 0.966 48 Y CA -0.536 57.328 58.100 -0.394 0.000 1.136 48 Y CB 1.035 39.229 38.460 -0.444 0.000 1.170 48 Y HN 0.587 nan 8.280 nan 0.000 0.470 49 Y N 0.556 120.765 120.300 -0.152 0.000 2.509 49 Y HA 0.252 4.803 4.550 0.000 0.000 0.270 49 Y C 0.584 176.363 175.900 -0.201 0.000 1.103 49 Y CA -0.112 57.899 58.100 -0.148 0.000 1.278 49 Y CB 0.357 38.743 38.460 -0.123 0.000 1.087 49 Y HN 0.264 nan 8.280 nan 0.000 0.542 50 R N 0.749 121.127 120.500 -0.204 0.000 2.445 50 R HA 0.319 4.659 4.340 0.000 0.000 0.308 50 R C -1.980 174.002 176.300 -0.530 0.000 0.961 50 R CA -2.514 53.328 56.100 -0.431 0.000 0.862 50 R CB 0.481 30.280 30.300 -0.835 0.000 1.144 50 R HN -0.065 nan 8.270 nan 0.000 0.447 51 P HA -0.090 nan 4.420 nan 0.000 0.221 51 P C 1.030 178.238 177.300 -0.154 0.000 1.150 51 P CA 0.969 63.958 63.100 -0.185 0.000 0.800 51 P CB -0.005 31.669 31.700 -0.044 0.000 0.787 52 W N -1.470 119.802 121.300 -0.046 0.000 2.800 52 W HA 0.046 4.706 4.660 0.000 0.000 0.249 52 W C 0.846 177.339 176.519 -0.044 0.000 1.294 52 W CA -0.228 57.096 57.345 -0.035 0.000 1.402 52 W CB -1.361 28.084 29.460 -0.025 0.000 1.126 52 W HN -0.161 nan 8.180 nan 0.000 0.652 53 L N 2.176 123.057 121.223 -0.570 0.000 1.948 53 L HA -0.156 4.184 4.340 0.000 0.000 0.212 53 L C 2.875 179.711 176.870 -0.057 0.000 1.074 53 L CA 1.792 56.369 54.840 -0.437 0.000 0.753 53 L CB -1.499 40.144 42.059 -0.694 0.000 0.888 53 L HN -0.103 nan 8.230 nan 0.000 0.432 54 R N -0.325 119.946 120.500 -0.382 0.000 2.091 54 R HA -0.144 4.197 4.340 0.000 0.000 0.238 54 R C -0.432 175.907 176.300 0.065 0.000 1.136 54 R CA 1.483 57.342 56.100 -0.402 0.000 0.959 54 R CB -2.130 27.792 30.300 -0.631 0.000 0.856 54 R HN 0.412 nan 8.270 nan 0.000 0.437 55 P HA 0.045 nan 4.420 nan 0.000 0.249 55 P C 0.930 178.352 177.300 0.204 0.000 1.229 55 P CA 0.709 63.883 63.100 0.122 0.000 0.788 55 P CB 0.085 31.832 31.700 0.078 0.000 1.072 56 S N -1.474 114.412 115.700 0.309 0.000 2.461 56 S HA 0.034 4.505 4.470 0.000 0.000 0.228 56 S C 0.717 175.482 174.600 0.275 0.000 1.005 56 S CA 0.580 58.981 58.200 0.335 0.000 0.942 56 S CB -0.469 63.026 63.200 0.492 0.000 0.776 56 S HN -0.095 nan 8.310 nan 0.000 0.514 57 L N 1.491 122.894 121.223 0.299 0.000 2.371 57 L HA 0.675 5.015 4.340 0.000 0.000 0.262 57 L C -2.712 174.223 176.870 0.108 0.000 1.006 57 L CA -2.258 52.615 54.840 0.054 0.000 0.818 57 L CB 1.494 43.342 42.059 -0.353 0.000 1.354 57 L HN -0.038 nan 8.230 nan 0.000 0.415 58 P HA 0.158 nan 4.420 nan 0.000 0.272 58 P C 0.546 177.916 177.300 0.117 0.000 1.223 58 P CA -0.454 62.688 63.100 0.070 0.000 0.784 58 P CB 0.967 32.681 31.700 0.024 0.000 0.923 59 K N 2.290 122.781 120.400 0.150 0.000 2.071 59 K HA -0.189 4.132 4.320 0.000 0.000 0.217 59 K C 2.153 178.832 176.600 0.132 0.000 1.054 59 K CA 2.495 58.883 56.287 0.168 0.000 0.937 59 K CB -1.477 31.079 32.500 0.093 0.000 0.719 59 K HN 0.743 nan 8.250 nan 0.000 0.454 60 G N 1.146 109.984 108.800 0.064 0.000 2.469 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 60 G C 1.266 176.172 174.900 0.010 0.000 1.150 60 G CA 1.245 46.367 45.100 0.037 0.000 0.763 60 G HN 0.332 nan 8.290 nan 0.000 0.561 61 D N 0.210 120.579 120.400 -0.052 0.000 2.084 61 D HA -0.104 4.536 4.640 0.000 0.000 0.194 61 D C 2.158 178.357 176.300 -0.168 0.000 0.990 61 D CA 0.735 54.636 54.000 -0.164 0.000 0.826 61 D CB -0.457 40.166 40.800 -0.295 0.000 0.971 61 D HN 0.598 nan 8.370 nan 0.000 0.453 62 W N 1.675 122.999 121.300 0.040 0.000 2.304 62 W HA -0.193 4.467 4.660 0.000 0.000 0.315 62 W C 2.219 178.775 176.519 0.061 0.000 1.233 62 W CA 0.847 58.230 57.345 0.063 0.000 1.261 62 W CB -0.309 29.172 29.460 0.034 0.000 1.150 62 W HN -0.043 nan 8.180 nan 0.000 0.494 63 D N -0.109 120.438 120.400 0.246 0.000 2.116 63 D HA -0.187 4.453 4.640 0.000 0.000 0.193 63 D C 2.186 178.552 176.300 0.110 0.000 0.998 63 D CA 1.774 55.867 54.000 0.155 0.000 0.836 63 D CB -0.964 39.896 40.800 0.099 0.000 0.951 63 D HN 0.042 nan 8.370 nan 0.000 0.449 64 V N 1.145 121.098 119.914 0.065 0.000 2.358 64 V HA -0.194 3.927 4.120 0.000 0.000 0.246 64 V C 2.535 178.652 176.094 0.038 0.000 1.047 64 V CA 0.992 63.311 62.300 0.031 0.000 1.035 64 V CB -0.324 31.492 31.823 -0.011 0.000 0.658 64 V HN 0.186 nan 8.190 nan 0.000 0.452 65 I N -0.196 120.403 120.570 0.049 0.000 2.179 65 I HA -0.246 3.924 4.170 0.000 0.000 0.242 65 I C 2.605 178.800 176.117 0.129 0.000 1.088 65 I CA 1.716 63.061 61.300 0.074 0.000 1.357 65 I CB -0.454 37.595 38.000 0.083 0.000 1.051 65 I HN 0.392 nan 8.210 nan 0.000 0.409 66 E N 0.254 120.568 120.200 0.190 0.000 2.031 66 E HA -0.238 4.112 4.350 0.000 0.000 0.193 66 E C 2.287 178.937 176.600 0.083 0.000 0.994 66 E CA 1.697 58.180 56.400 0.139 0.000 0.800 66 E CB -0.232 29.561 29.700 0.155 0.000 0.752 66 E HN 0.329 nan 8.360 nan 0.000 0.447 67 S N 0.386 116.133 115.700 0.078 0.000 2.383 67 S HA -0.157 4.313 4.470 0.000 0.000 0.229 67 S C 2.156 176.790 174.600 0.056 0.000 1.030 67 S CA 1.613 59.849 58.200 0.059 0.000 1.002 67 S CB -0.090 63.141 63.200 0.051 0.000 0.829 67 S HN 0.109 nan 8.310 nan 0.000 0.467 68 S N 1.236 116.967 115.700 0.051 0.000 2.368 68 S HA 0.049 4.519 4.470 0.000 0.000 0.224 68 S C 1.748 176.388 174.600 0.067 0.000 1.029 68 S CA 1.298 59.528 58.200 0.050 0.000 0.988 68 S CB -0.442 62.769 63.200 0.018 0.000 0.838 68 S HN 0.535 nan 8.310 nan 0.000 0.462 69 I N 1.594 122.192 120.570 0.046 0.000 2.163 69 I HA -0.274 3.896 4.170 0.000 0.000 0.243 69 I C 2.366 178.536 176.117 0.089 0.000 1.085 69 I CA 1.400 62.728 61.300 0.047 0.000 1.347 69 I CB -0.295 37.713 38.000 0.014 0.000 1.044 69 I HN 0.238 nan 8.210 nan 0.000 0.408 70 K N 0.278 120.717 120.400 0.064 0.000 2.097 70 K HA -0.087 4.233 4.320 0.000 0.000 0.205 70 K C 2.265 178.906 176.600 0.068 0.000 1.050 70 K CA 1.541 57.861 56.287 0.054 0.000 0.938 70 K CB -0.146 32.376 32.500 0.036 0.000 0.718 70 K HN 0.199 nan 8.250 nan 0.000 0.442 71 S N 0.622 116.370 115.700 0.079 0.000 2.368 71 S HA -0.178 4.292 4.470 0.000 0.000 0.224 71 S C 1.724 176.385 174.600 0.102 0.000 1.029 71 S CA 1.080 59.327 58.200 0.078 0.000 0.988 71 S CB -0.398 62.848 63.200 0.077 0.000 0.838 71 S HN 0.343 nan 8.310 nan 0.000 0.462 72 Y N 2.648 122.959 120.300 0.018 0.000 2.097 72 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 72 Y C 2.270 178.190 175.900 0.034 0.000 1.152 72 Y CA 1.482 59.597 58.100 0.025 0.000 1.136 72 Y CB -0.744 37.697 38.460 -0.032 0.000 0.975 72 Y HN 0.012 nan 8.280 nan 0.000 0.498 73 V N 1.015 120.962 119.914 0.055 0.000 2.255 73 V HA -0.353 3.767 4.120 0.000 0.000 0.247 73 V C 2.570 178.682 176.094 0.030 0.000 1.051 73 V CA 2.447 64.741 62.300 -0.011 0.000 1.018 73 V CB -0.800 31.064 31.823 0.067 0.000 0.641 73 V HN 0.402 nan 8.190 nan 0.000 0.445 74 R N -0.120 120.402 120.500 0.037 0.000 2.083 74 R HA -0.201 4.139 4.340 0.000 0.000 0.237 74 R C 2.020 178.349 176.300 0.048 0.000 1.137 74 R CA 2.215 58.341 56.100 0.045 0.000 0.951 74 R CB -0.338 29.983 30.300 0.034 0.000 0.851 74 R HN 0.529 nan 8.270 nan 0.000 0.434 75 D N -0.418 119.991 120.400 0.014 0.000 2.149 75 D HA -0.143 4.497 4.640 0.000 0.000 0.201 75 D C 1.526 177.807 176.300 -0.031 0.000 0.972 75 D CA 0.848 54.844 54.000 -0.007 0.000 0.835 75 D CB -0.286 40.502 40.800 -0.021 0.000 0.966 75 D HN 0.187 nan 8.370 nan 0.000 0.476 76 F N 1.624 121.437 119.950 -0.229 0.000 2.065 76 F HA -0.268 4.259 4.527 0.000 0.000 0.298 76 F C 2.447 178.253 175.800 0.010 0.000 1.112 76 F CA 1.467 59.334 58.000 -0.222 0.000 1.212 76 F CB 0.037 38.810 39.000 -0.377 0.000 0.975 76 F HN -0.139 nan 8.300 nan 0.000 0.476 77 S N -0.098 115.842 115.700 0.400 0.000 2.383 77 S HA -0.149 4.321 4.470 0.000 0.000 0.227 77 S C 1.876 176.662 174.600 0.309 0.000 1.026 77 S CA 1.116 59.622 58.200 0.509 0.000 0.981 77 S CB -0.289 63.091 63.200 0.300 0.000 0.818 77 S HN 0.365 nan 8.310 nan 0.000 0.472 78 R N 0.659 121.244 120.500 0.143 0.000 2.073 78 R HA 0.107 4.447 4.340 0.000 0.000 0.229 78 R C 2.205 178.522 176.300 0.028 0.000 1.120 78 R CA 0.884 57.028 56.100 0.074 0.000 0.967 78 R CB -0.443 29.882 30.300 0.040 0.000 0.862 78 R HN 0.330 nan 8.270 nan 0.000 0.436 79 L N 0.137 121.345 121.223 -0.025 0.000 2.046 79 L HA -0.189 4.151 4.340 0.000 0.000 0.208 79 L C 2.370 179.219 176.870 -0.034 0.000 1.077 79 L CA 1.065 55.894 54.840 -0.018 0.000 0.747 79 L CB -0.442 41.501 42.059 -0.194 0.000 0.896 79 L HN 0.044 nan 8.230 nan 0.000 0.432 80 V N -0.411 119.378 119.914 -0.208 0.000 2.295 80 V HA -0.336 3.785 4.120 0.000 0.000 0.246 80 V C 2.457 178.506 176.094 -0.075 0.000 1.049 80 V CA 1.858 63.976 62.300 -0.303 0.000 1.024 80 V CB -0.523 30.919 31.823 -0.635 0.000 0.648 80 V HN 0.506 nan 8.190 nan 0.000 0.447 81 Q N -1.083 118.750 119.800 0.054 0.000 2.124 81 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 81 Q C 2.219 178.237 176.000 0.030 0.000 0.977 81 Q CA 2.009 57.900 55.803 0.148 0.000 0.850 81 Q CB -0.242 28.604 28.738 0.180 0.000 0.901 81 Q HN 0.654 nan 8.270 nan 0.000 0.429 82 M N -0.725 118.823 119.600 -0.086 0.000 2.132 82 M HA -0.185 4.295 4.480 0.000 0.000 0.263 82 M C 0.575 176.597 176.300 -0.463 0.000 1.065 82 M CA 1.627 56.727 55.300 -0.334 0.000 1.122 82 M CB 0.261 32.549 32.600 -0.520 0.000 1.365 82 M HN 0.141 nan 8.290 nan 0.000 0.411 83 Y N -0.352 119.901 120.300 -0.078 0.000 2.531 83 Y HA 0.228 4.778 4.550 0.000 0.000 0.249 83 Y C 1.236 177.068 175.900 -0.113 0.000 1.168 83 Y CA -0.088 57.954 58.100 -0.096 0.000 1.226 83 Y CB -0.327 38.058 38.460 -0.125 0.000 1.177 83 Y HN 0.223 nan 8.280 nan 0.000 0.527 87 P HA 0.522 nan 4.420 nan 0.000 0.286 87 P C -1.214 176.138 177.300 0.087 0.000 1.261 87 P CA -0.364 62.722 63.100 -0.024 0.000 0.821 87 P CB 0.746 32.479 31.700 0.054 0.000 1.013 88 Y N 1.831 122.296 120.300 0.275 0.000 2.326 88 Y HA 0.271 4.822 4.550 0.000 0.000 0.333 88 Y C -1.141 174.834 175.900 0.125 0.000 1.240 88 Y CA -1.463 56.729 58.100 0.153 0.000 1.365 88 Y CB -0.589 37.901 38.460 0.050 0.000 1.289 88 Y HN 0.327 nan 8.280 nan 0.000 0.548 89 P HA 0.370 nan 4.420 nan 0.000 0.282 89 P C -1.288 176.126 177.300 0.190 0.000 1.249 89 P CA -0.224 62.960 63.100 0.141 0.000 0.806 89 P CB 0.994 32.749 31.700 0.091 0.000 0.984 90 F N -0.385 119.730 119.950 0.275 0.000 2.741 90 F HA 0.660 5.187 4.527 0.000 0.000 0.313 90 F C -1.597 174.373 175.800 0.283 0.000 1.153 90 F CA -1.557 56.547 58.000 0.173 0.000 0.931 90 F CB 0.966 40.054 39.000 0.146 0.000 1.335 90 F HN 0.257 nan 8.300 nan 0.000 0.460 91 V N 1.347 121.508 119.914 0.412 0.000 2.638 91 V HA 0.733 4.853 4.120 0.000 0.000 0.306 91 V C -1.979 174.286 176.094 0.285 0.000 1.052 91 V CA -0.760 61.767 62.300 0.379 0.000 0.885 91 V CB 1.580 33.514 31.823 0.185 0.000 0.999 91 V HN 0.752 nan 8.190 nan 0.000 0.424 92 F N 3.963 124.239 119.950 0.544 0.000 2.492 92 F HA 0.752 5.279 4.527 0.000 0.000 0.327 92 F C 0.430 176.386 175.800 0.260 0.000 1.079 92 F CA -0.236 58.044 58.000 0.466 0.000 0.967 92 F CB 2.255 41.691 39.000 0.726 0.000 1.169 92 F HN 0.533 nan 8.300 nan 0.000 0.472 93 Q N 0.953 121.031 119.800 0.464 0.000 2.423 93 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 93 Q C -1.443 174.853 176.000 0.493 0.000 1.097 93 Q CA -1.100 54.913 55.803 0.349 0.000 0.809 93 Q CB 2.675 31.576 28.738 0.271 0.000 1.391 93 Q HN 0.576 nan 8.270 nan 0.000 0.428 94 S N 0.522 116.533 115.700 0.518 0.000 2.542 94 S HA 0.685 5.155 4.470 0.000 0.000 0.293 94 S C -1.159 173.702 174.600 0.434 0.000 1.089 94 S CA -0.821 57.725 58.200 0.577 0.000 0.961 94 S CB 1.924 65.509 63.200 0.642 0.000 1.062 94 S HN 0.440 nan 8.310 nan 0.000 0.483 95 S N 1.923 117.889 115.700 0.445 0.000 2.647 95 S HA 0.735 5.205 4.470 0.000 0.000 0.300 95 S C -1.215 173.656 174.600 0.453 0.000 1.129 95 S CA -0.628 57.819 58.200 0.412 0.000 1.029 95 S CB -0.043 63.390 63.200 0.389 0.000 1.007 95 S HN 0.625 nan 8.310 nan 0.000 0.484 96 I N 3.871 124.563 120.570 0.204 0.000 2.569 96 I HA 0.772 4.942 4.170 0.000 0.000 0.290 96 I C 0.458 176.261 176.117 -0.525 0.000 1.088 96 I CA -0.642 60.519 61.300 -0.233 0.000 1.047 96 I CB 2.150 39.797 38.000 -0.589 0.000 1.237 96 I HN 0.846 nan 8.210 nan 0.000 0.421 97 G N 3.863 111.941 108.800 -1.204 0.000 2.336 97 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 97 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 97 G C -1.660 172.567 174.900 -1.122 0.000 1.269 97 G CA -0.125 44.311 45.100 -1.107 0.000 0.873 97 G HN 0.962 nan 8.290 nan 0.000 0.494 98 C N -1.536 117.486 119.300 -0.462 0.000 3.285 98 C HA 0.912 5.372 4.460 0.000 0.000 0.325 98 C C -0.962 174.122 174.990 0.157 0.000 1.304 98 C CA -0.805 58.150 59.018 -0.106 0.000 1.319 98 C CB 1.353 29.033 27.740 -0.100 0.000 1.640 98 C HN 1.209 nan 8.230 nan 0.000 0.477 99 E N 0.981 121.298 120.200 0.195 0.000 2.293 99 E HA 0.631 4.981 4.350 0.000 0.000 0.270 99 E C -1.982 174.694 176.600 0.127 0.000 0.879 99 E CA -0.655 55.861 56.400 0.193 0.000 0.756 99 E CB 1.992 31.822 29.700 0.216 0.000 1.208 99 E HN 0.836 nan 8.360 nan 0.000 0.428 100 L N 4.136 125.435 121.223 0.126 0.000 2.298 100 L HA 0.344 4.684 4.340 0.000 0.000 0.284 100 L C -0.336 176.593 176.870 0.099 0.000 1.013 100 L CA -0.559 54.343 54.840 0.104 0.000 0.824 100 L CB 1.612 43.738 42.059 0.112 0.000 1.221 100 L HN 0.735 nan 8.230 nan 0.000 0.418 101 Q N 0.555 120.395 119.800 0.067 0.000 2.396 101 Q HA 0.065 4.405 4.340 0.000 0.000 0.221 101 Q C 1.339 177.371 176.000 0.053 0.000 1.025 101 Q CA 0.302 56.133 55.803 0.046 0.000 0.946 101 Q CB 1.229 29.985 28.738 0.030 0.000 1.224 101 Q HN 0.753 nan 8.270 nan 0.000 0.539 102 S N 0.272 115.994 115.700 0.038 0.000 2.382 102 S HA -0.225 4.246 4.470 0.000 0.000 0.228 102 S C 1.237 175.854 174.600 0.030 0.000 1.027 102 S CA 1.500 59.724 58.200 0.040 0.000 0.991 102 S CB -0.393 62.823 63.200 0.026 0.000 0.823 102 S HN 0.645 nan 8.310 nan 0.000 0.469 103 N N 1.841 120.554 118.700 0.022 0.000 2.171 103 N HA -0.238 4.502 4.740 0.000 0.000 0.200 103 N C 1.421 176.943 175.510 0.020 0.000 0.991 103 N CA 1.767 54.828 53.050 0.018 0.000 0.906 103 N CB -0.622 37.875 38.487 0.017 0.000 1.060 103 N HN 0.777 nan 8.380 nan 0.000 0.510 104 G N -1.293 107.523 108.800 0.027 0.000 2.195 104 G HA2 -0.223 3.738 3.960 0.000 0.000 0.224 104 G HA3 -0.223 3.738 3.960 0.000 0.000 0.224 104 G C 0.159 175.074 174.900 0.025 0.000 0.990 104 G CA 0.330 45.445 45.100 0.025 0.000 0.639 104 G HN 0.329 nan 8.290 nan 0.000 0.514 105 T N 1.585 116.155 114.554 0.027 0.000 2.902 105 T HA 0.468 4.818 4.350 0.000 0.000 0.301 105 T C 0.668 175.391 174.700 0.039 0.000 1.012 105 T CA 0.516 62.633 62.100 0.028 0.000 1.151 105 T CB 0.974 69.857 68.868 0.026 0.000 0.946 105 T HN 0.327 nan 8.240 nan 0.000 0.542 106 I N 3.464 124.056 120.570 0.037 0.000 2.359 106 I HA 0.440 4.610 4.170 0.000 0.000 0.294 106 I C 0.542 176.696 176.117 0.061 0.000 0.987 106 I CA -0.563 60.764 61.300 0.045 0.000 1.225 106 I CB 1.211 39.228 38.000 0.028 0.000 1.366 106 I HN 0.375 nan 8.210 nan 0.000 0.466 107 R N 4.421 124.975 120.500 0.091 0.000 2.562 107 R HA 0.630 4.970 4.340 0.000 0.000 0.298 107 R C -0.855 175.542 176.300 0.162 0.000 0.961 107 R CA -0.401 55.775 56.100 0.127 0.000 0.881 107 R CB 1.681 32.068 30.300 0.145 0.000 1.159 107 R HN 0.787 nan 8.270 nan 0.000 0.450 108 T N 0.760 115.406 114.554 0.154 0.000 2.932 108 T HA 0.727 5.077 4.350 0.000 0.000 0.289 108 T C -0.553 174.297 174.700 0.250 0.000 1.039 108 T CA -0.745 61.410 62.100 0.093 0.000 1.024 108 T CB 1.220 70.107 68.868 0.031 0.000 1.090 108 T HN 0.445 nan 8.240 nan 0.000 0.496 109 F N -0.458 119.563 119.950 0.118 0.000 2.608 109 F HA 0.778 5.305 4.527 0.000 0.000 0.309 109 F C -1.512 174.442 175.800 0.258 0.000 1.103 109 F CA -2.149 55.956 58.000 0.175 0.000 0.954 109 F CB 1.626 40.716 39.000 0.150 0.000 1.267 109 F HN 0.810 nan 8.300 nan 0.000 0.444 110 F N 2.592 122.711 119.950 0.283 0.000 3.051 110 F HA 0.436 4.964 4.527 0.000 0.000 0.363 110 F C -2.005 174.035 175.800 0.399 0.000 1.257 110 F CA -0.475 57.670 58.000 0.243 0.000 1.126 110 F CB 0.910 39.931 39.000 0.034 0.000 1.476 110 F HN 0.690 nan 8.300 nan 0.000 0.576 111 D N 6.101 126.976 120.400 0.791 0.000 2.481 111 D HA 0.556 5.197 4.640 0.000 0.000 0.244 111 D C -0.739 175.965 176.300 0.673 0.000 1.057 111 D CA -0.225 54.139 54.000 0.606 0.000 0.848 111 D CB 3.102 44.172 40.800 0.450 0.000 1.388 111 D HN 0.327 nan 8.370 nan 0.000 0.475 112 I N 1.741 122.692 120.570 0.636 0.000 2.404 112 I HA 0.629 4.799 4.170 0.000 0.000 0.293 112 I C -0.217 176.282 176.117 0.638 0.000 0.992 112 I CA -0.788 60.935 61.300 0.705 0.000 1.149 112 I CB 1.761 40.235 38.000 0.789 0.000 1.315 112 I HN 0.378 nan 8.210 nan 0.000 0.446 113 A N 5.661 128.815 122.820 0.557 0.000 2.311 113 A HA 0.766 5.086 4.320 0.000 0.000 0.334 113 A C -1.643 176.096 177.584 0.260 0.000 1.139 113 A CA -0.379 51.900 52.037 0.402 0.000 0.830 113 A CB 1.298 20.456 19.000 0.262 0.000 1.234 113 A HN 0.639 nan 8.150 nan 0.000 0.483 114 Y N 0.018 120.244 120.300 -0.122 0.000 2.433 114 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 114 Y C 0.084 175.799 175.900 -0.309 0.000 1.026 114 Y CA -0.555 57.168 58.100 -0.628 0.000 1.037 114 Y CB 1.344 39.060 38.460 -1.241 0.000 1.245 114 Y HN 1.005 nan 8.280 nan 0.000 0.443 115 E N 4.241 123.855 120.200 -0.978 0.000 2.238 115 E HA -0.241 4.109 4.350 0.000 0.000 0.219 115 E C 0.995 177.426 176.600 -0.282 0.000 1.275 115 E CA 1.295 57.319 56.400 -0.627 0.000 0.714 115 E CB -1.209 28.033 29.700 -0.765 0.000 1.154 115 E HN 1.292 nan 8.360 nan 0.000 0.363 116 G N -0.490 108.217 108.800 -0.154 0.000 2.153 116 G HA2 -0.331 3.630 3.960 0.000 0.000 0.252 116 G HA3 -0.331 3.630 3.960 0.000 0.000 0.252 116 G C -0.061 174.838 174.900 -0.001 0.000 0.994 116 G CA 0.664 45.733 45.100 -0.051 0.000 0.698 116 G HN 0.244 nan 8.290 nan 0.000 0.521 117 Q N -0.317 119.499 119.800 0.027 0.000 2.389 117 Q HA 0.324 4.664 4.340 0.000 0.000 0.277 117 Q C -0.127 175.986 176.000 0.189 0.000 1.082 117 Q CA -1.024 54.834 55.803 0.093 0.000 0.810 117 Q CB 1.058 29.846 28.738 0.083 0.000 1.374 117 Q HN 0.247 nan 8.270 nan 0.000 0.422 118 N N 1.409 120.227 118.700 0.196 0.000 2.292 118 N HA -0.076 4.664 4.740 0.000 0.000 0.258 118 N C 0.106 175.819 175.510 0.339 0.000 1.261 118 N CA 0.545 53.749 53.050 0.256 0.000 0.845 118 N CB 0.356 38.955 38.487 0.188 0.000 1.064 118 N HN 0.598 nan 8.380 nan 0.000 0.471 119 F N 1.880 121.960 119.950 0.216 0.000 2.640 119 F HA 0.382 4.909 4.527 0.000 0.000 0.285 119 F C -0.596 175.317 175.800 0.187 0.000 1.031 119 F CA -0.015 58.111 58.000 0.209 0.000 1.240 119 F CB 0.498 39.669 39.000 0.284 0.000 1.011 119 F HN 0.304 nan 8.300 nan 0.000 0.656 120 L N 1.420 122.811 121.223 0.280 0.000 2.445 120 L HA 0.512 4.852 4.340 0.000 0.000 0.262 120 L C -1.034 176.063 176.870 0.378 0.000 0.974 120 L CA -0.694 54.261 54.840 0.191 0.000 0.822 120 L CB 2.090 44.228 42.059 0.131 0.000 1.339 120 L HN 0.159 nan 8.230 nan 0.000 0.409 121 R N 2.936 123.650 120.500 0.357 0.000 2.538 121 R HA 0.447 4.787 4.340 0.000 0.000 0.292 121 R C -1.590 174.796 176.300 0.144 0.000 1.008 121 R CA -0.571 55.707 56.100 0.297 0.000 0.896 121 R CB 1.248 31.661 30.300 0.188 0.000 1.187 121 R HN 0.453 nan 8.270 nan 0.000 0.440 122 F N 3.578 123.366 119.950 -0.269 0.000 2.484 122 F HA 0.238 4.766 4.527 0.000 0.000 0.360 122 F C 0.023 175.624 175.800 -0.332 0.000 1.101 122 F CA 0.132 57.693 58.000 -0.732 0.000 1.251 122 F CB 0.804 39.248 39.000 -0.926 0.000 1.132 122 F HN 0.476 nan 8.300 nan 0.000 0.570 123 N N 6.472 124.590 118.700 -0.971 0.000 2.501 123 N HA 0.077 4.817 4.740 0.000 0.000 0.245 123 N C 0.621 175.662 175.510 -0.782 0.000 0.974 123 N CA -0.335 52.354 53.050 -0.602 0.000 0.941 123 N CB 1.118 39.321 38.487 -0.474 0.000 1.122 123 N HN 0.844 nan 8.380 nan 0.000 0.507 124 L N 4.010 125.062 121.223 -0.285 0.000 2.012 124 L HA -0.097 4.243 4.340 0.000 0.000 0.210 124 L C 1.261 178.067 176.870 -0.108 0.000 1.073 124 L CA 1.952 56.763 54.840 -0.048 0.000 0.748 124 L CB -0.168 41.952 42.059 0.102 0.000 0.891 124 L HN 0.484 nan 8.230 nan 0.000 0.431 125 D N -0.249 120.081 120.400 -0.117 0.000 2.117 125 D HA -0.092 4.548 4.640 0.000 0.000 0.198 125 D C 2.071 178.303 176.300 -0.114 0.000 0.982 125 D CA 1.531 55.481 54.000 -0.084 0.000 0.828 125 D CB -0.164 40.598 40.800 -0.063 0.000 0.967 125 D HN 0.499 nan 8.370 nan 0.000 0.464 126 A N -0.124 122.586 122.820 -0.182 0.000 2.169 126 A HA 0.367 4.687 4.320 0.000 0.000 0.212 126 A C 1.668 179.118 177.584 -0.223 0.000 1.153 126 A CA 0.966 52.897 52.037 -0.177 0.000 0.756 126 A CB -0.364 18.524 19.000 -0.186 0.000 0.813 126 A HN 0.232 nan 8.150 nan 0.000 0.471 127 G N -0.616 107.979 108.800 -0.342 0.000 2.338 127 G HA2 -0.164 3.796 3.960 0.000 0.000 0.296 127 G HA3 -0.164 3.796 3.960 0.000 0.000 0.296 127 G C 0.237 174.867 174.900 -0.451 0.000 1.040 127 G CA 0.973 45.864 45.100 -0.348 0.000 1.004 127 G HN 0.990 nan 8.290 nan 0.000 0.509 128 T N -1.797 112.304 114.554 -0.754 0.000 2.654 128 T HA 0.682 5.032 4.350 0.000 0.000 0.289 128 T C -1.284 172.925 174.700 -0.819 0.000 1.062 128 T CA -0.706 61.079 62.100 -0.526 0.000 1.041 128 T CB 0.887 69.629 68.868 -0.208 0.000 1.417 128 T HN 0.410 nan 8.240 nan 0.000 0.510 129 W N 1.929 123.084 121.300 -0.242 0.000 2.478 129 W HA 0.500 5.160 4.660 0.000 0.000 0.318 129 W C -0.679 175.731 176.519 -0.181 0.000 1.062 129 W CA -0.626 56.610 57.345 -0.181 0.000 1.210 129 W CB 0.807 30.194 29.460 -0.122 0.000 1.325 129 W HN 0.433 nan 8.180 nan 0.000 0.496 130 D N 2.368 122.800 120.400 0.053 0.000 2.249 130 D HA 0.030 4.670 4.640 0.000 0.000 0.246 130 D C -0.249 176.057 176.300 0.011 0.000 1.114 130 D CA -0.505 53.498 54.000 0.006 0.000 0.854 130 D CB 1.297 42.090 40.800 -0.011 0.000 1.132 130 D HN 0.389 nan 8.370 nan 0.000 0.461 131 Q N 2.326 122.088 119.800 -0.064 0.000 2.286 131 Q HA 0.035 4.375 4.340 0.000 0.000 0.267 131 Q C 0.248 176.211 176.000 -0.062 0.000 1.028 131 Q CA -0.061 55.666 55.803 -0.126 0.000 0.901 131 Q CB 0.654 29.303 28.738 -0.147 0.000 1.183 131 Q HN 0.331 nan 8.270 nan 0.000 0.392 132 M N 1.998 121.557 119.600 -0.067 0.000 2.461 132 M HA 0.155 4.635 4.480 0.000 0.000 0.255 132 M C -0.223 176.110 176.300 0.054 0.000 1.137 132 M CA 0.792 56.106 55.300 0.023 0.000 1.086 132 M CB 0.343 32.996 32.600 0.090 0.000 1.356 132 M HN 0.591 nan 8.290 nan 0.000 0.487 133 Q N -0.228 119.586 119.800 0.023 0.000 2.342 133 Q HA 0.249 4.589 4.340 0.000 0.000 0.267 133 Q C -0.330 175.728 176.000 0.097 0.000 1.038 133 Q CA -0.285 55.578 55.803 0.101 0.000 0.832 133 Q CB 2.238 31.087 28.738 0.186 0.000 1.323 133 Q HN 0.185 nan 8.270 nan 0.000 0.448 134 H N 3.562 122.645 119.070 0.022 0.000 2.799 134 H HA 0.138 4.695 4.556 0.000 0.000 0.225 134 H C -1.164 174.177 175.328 0.021 0.000 1.904 134 H CA -0.171 55.884 56.048 0.011 0.000 1.344 134 H CB -0.182 29.588 29.762 0.014 0.000 1.744 134 H HN 0.609 nan 8.280 nan 0.000 0.542 135 N N -0.947 117.703 118.700 -0.083 0.000 2.825 135 N HA -0.047 4.693 4.740 0.000 0.000 0.253 135 N C 0.386 175.849 175.510 -0.078 0.000 1.426 135 N CA -0.754 52.248 53.050 -0.080 0.000 0.851 135 N CB 1.046 39.547 38.487 0.024 0.000 1.470 135 N HN -0.090 nan 8.380 nan 0.000 0.517 136 Q N -0.505 119.257 119.800 -0.064 0.000 2.124 136 Q HA -0.044 4.297 4.340 0.000 0.000 0.202 136 Q C 1.725 177.703 176.000 -0.036 0.000 0.977 136 Q CA 1.487 57.258 55.803 -0.054 0.000 0.850 136 Q CB -0.798 27.911 28.738 -0.048 0.000 0.901 136 Q HN 0.597 nan 8.270 nan 0.000 0.429 137 L N 0.412 121.627 121.223 -0.014 0.000 2.012 137 L HA -0.135 4.205 4.340 0.000 0.000 0.210 137 L C 2.451 179.348 176.870 0.045 0.000 1.073 137 L CA 2.455 57.302 54.840 0.012 0.000 0.748 137 L CB -1.027 41.001 42.059 -0.052 0.000 0.891 137 L HN 0.353 nan 8.230 nan 0.000 0.431 138 S N -1.155 114.524 115.700 -0.035 0.000 2.368 138 S HA -0.158 4.312 4.470 0.000 0.000 0.225 138 S C 2.145 176.534 174.600 -0.352 0.000 1.030 138 S CA 1.130 59.008 58.200 -0.536 0.000 0.999 138 S CB -0.437 62.483 63.200 -0.466 0.000 0.844 138 S HN 0.634 nan 8.310 nan 0.000 0.459 139 A N 1.334 124.054 122.820 -0.168 0.000 1.908 139 A HA -0.175 4.145 4.320 0.000 0.000 0.218 139 A C 2.106 179.698 177.584 0.013 0.000 1.181 139 A CA 2.082 54.075 52.037 -0.073 0.000 0.627 139 A CB -0.729 18.273 19.000 0.003 0.000 0.818 139 A HN 0.637 nan 8.150 nan 0.000 0.445 140 K N -0.463 119.924 120.400 -0.021 0.000 2.026 140 K HA -0.062 4.258 4.320 0.000 0.000 0.208 140 K C 2.193 178.725 176.600 -0.114 0.000 1.048 140 K CA 1.262 57.535 56.287 -0.024 0.000 0.929 140 K CB -0.382 32.091 32.500 -0.045 0.000 0.713 140 K HN 0.344 nan 8.250 nan 0.000 0.439 141 A N 1.594 124.312 122.820 -0.170 0.000 1.908 141 A HA -0.230 4.091 4.320 0.000 0.000 0.218 141 A C 2.125 179.508 177.584 -0.335 0.000 1.181 141 A CA 1.869 53.754 52.037 -0.253 0.000 0.627 141 A CB -0.650 18.241 19.000 -0.181 0.000 0.818 141 A HN 0.512 nan 8.150 nan 0.000 0.445 142 E N -0.220 119.782 120.200 -0.330 0.000 2.047 142 E HA -0.226 4.124 4.350 0.000 0.000 0.191 142 E C 1.776 178.193 176.600 -0.305 0.000 0.987 142 E CA 1.710 57.912 56.400 -0.329 0.000 0.799 142 E CB -0.346 29.137 29.700 -0.361 0.000 0.752 142 E HN 0.823 nan 8.360 nan 0.000 0.449 143 H N -0.135 118.843 119.070 -0.154 0.000 2.423 143 H HA -0.093 4.463 4.556 0.000 0.000 0.297 143 H C 1.930 177.163 175.328 -0.158 0.000 1.075 143 H CA 1.264 57.238 56.048 -0.124 0.000 1.342 143 H CB 0.048 29.744 29.762 -0.109 0.000 1.395 143 H HN 0.115 nan 8.280 nan 0.000 0.530 144 L N -0.116 121.024 121.223 -0.139 0.000 2.005 144 L HA -0.151 4.189 4.340 0.000 0.000 0.207 144 L C 1.823 178.548 176.870 -0.241 0.000 1.072 144 L CA 1.637 56.320 54.840 -0.262 0.000 0.744 144 L CB -0.314 41.460 42.059 -0.475 0.000 0.895 144 L HN 0.219 nan 8.230 nan 0.000 0.433 145 M N -0.466 118.939 119.600 -0.324 0.000 2.229 145 M HA -0.032 4.449 4.480 0.000 0.000 0.264 145 M C 2.387 178.668 176.300 -0.032 0.000 1.063 145 M CA 1.441 56.518 55.300 -0.372 0.000 1.114 145 M CB -1.672 30.311 32.600 -1.028 0.000 1.387 145 M HN 0.461 nan 8.290 nan 0.000 0.420 146 A N 0.562 123.390 122.820 0.013 0.000 2.019 146 A HA -0.168 4.152 4.320 0.000 0.000 0.219 146 A C 1.959 179.590 177.584 0.079 0.000 1.164 146 A CA 1.694 53.795 52.037 0.107 0.000 0.644 146 A CB -0.733 18.289 19.000 0.037 0.000 0.805 146 A HN 0.450 nan 8.150 nan 0.000 0.449 147 N N -0.017 118.701 118.700 0.029 0.000 2.457 147 N HA 0.092 4.832 4.740 0.000 0.000 0.180 147 N C 0.676 176.208 175.510 0.038 0.000 1.050 147 N CA 0.902 53.965 53.050 0.022 0.000 0.906 147 N CB -0.251 38.228 38.487 -0.013 0.000 0.968 147 N HN 0.363 nan 8.380 nan 0.000 0.445 148 A N 0.313 123.168 122.820 0.057 0.000 3.056 148 A HA 0.275 4.595 4.320 0.000 0.000 0.274 148 A C 1.199 178.862 177.584 0.132 0.000 1.661 148 A CA -0.382 51.705 52.037 0.082 0.000 1.363 148 A CB -0.404 18.642 19.000 0.075 0.000 1.139 148 A HN 0.198 nan 8.150 nan 0.000 0.598 149 S N 0.768 116.527 115.700 0.098 0.000 2.368 149 S HA -0.162 4.309 4.470 0.000 0.000 0.225 149 S C 1.854 176.516 174.600 0.104 0.000 1.030 149 S CA 2.140 60.399 58.200 0.099 0.000 0.999 149 S CB -0.475 62.763 63.200 0.064 0.000 0.844 149 S HN 0.654 nan 8.310 nan 0.000 0.459 150 T N 3.021 117.626 114.554 0.086 0.000 2.737 150 T HA 0.037 4.387 4.350 0.000 0.000 0.265 150 T C 1.806 176.564 174.700 0.097 0.000 1.038 150 T CA 1.222 63.368 62.100 0.077 0.000 1.144 150 T CB -0.586 68.318 68.868 0.059 0.000 0.866 150 T HN 0.275 nan 8.240 nan 0.000 0.434 151 L N 2.217 123.509 121.223 0.115 0.000 2.043 151 L HA -0.124 4.216 4.340 0.000 0.000 0.212 151 L C 1.832 178.810 176.870 0.179 0.000 1.075 151 L CA 1.814 56.739 54.840 0.142 0.000 0.752 151 L CB -0.863 41.294 42.059 0.163 0.000 0.891 151 L HN 0.103 nan 8.230 nan 0.000 0.432 152 N N 0.042 118.884 118.700 0.237 0.000 2.188 152 N HA -0.166 4.574 4.740 0.000 0.000 0.184 152 N C 1.731 177.391 175.510 0.249 0.000 1.018 152 N CA 1.564 54.808 53.050 0.324 0.000 0.858 152 N CB -0.234 38.484 38.487 0.386 0.000 0.989 152 N HN 0.559 nan 8.380 nan 0.000 0.426 153 E N 0.389 120.685 120.200 0.161 0.000 2.070 153 E HA -0.130 4.220 4.350 0.000 0.000 0.197 153 E C 1.934 178.582 176.600 0.080 0.000 1.004 153 E CA 1.146 57.612 56.400 0.109 0.000 0.805 153 E CB -0.013 29.732 29.700 0.074 0.000 0.744 153 E HN 0.073 nan 8.360 nan 0.000 0.451 154 V N 1.134 121.089 119.914 0.068 0.000 2.358 154 V HA -0.238 3.882 4.120 0.000 0.000 0.246 154 V C 2.218 178.315 176.094 0.004 0.000 1.047 154 V CA 1.476 63.797 62.300 0.036 0.000 1.035 154 V CB -0.414 31.433 31.823 0.040 0.000 0.658 154 V HN 0.261 nan 8.190 nan 0.000 0.452 155 I N -0.180 120.385 120.570 -0.007 0.000 2.248 155 I HA -0.356 3.814 4.170 0.000 0.000 0.248 155 I C 2.693 178.713 176.117 -0.162 0.000 1.107 155 I CA 1.684 62.892 61.300 -0.154 0.000 1.373 155 I CB -0.400 37.356 38.000 -0.407 0.000 1.055 155 I HN 0.382 nan 8.210 nan 0.000 0.418 156 Q N -0.134 119.667 119.800 0.002 0.000 2.096 156 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 156 Q C 2.422 178.435 176.000 0.021 0.000 0.982 156 Q CA 1.654 57.517 55.803 0.100 0.000 0.850 156 Q CB -0.136 28.692 28.738 0.150 0.000 0.901 156 Q HN 0.393 nan 8.270 nan 0.000 0.422 157 V N 0.504 120.418 119.914 -0.001 0.000 2.453 157 V HA -0.204 3.916 4.120 0.000 0.000 0.247 157 V C 2.053 178.113 176.094 -0.057 0.000 1.048 157 V CA 0.967 63.253 62.300 -0.022 0.000 1.049 157 V CB -0.325 31.488 31.823 -0.018 0.000 0.672 157 V HN 0.309 nan 8.190 nan 0.000 0.457 158 L N -0.590 120.586 121.223 -0.079 0.000 2.017 158 L HA -0.142 4.198 4.340 0.000 0.000 0.208 158 L C 2.252 179.036 176.870 -0.143 0.000 1.073 158 L CA 1.910 56.678 54.840 -0.119 0.000 0.745 158 L CB -1.182 40.792 42.059 -0.141 0.000 0.894 158 L HN 0.255 nan 8.230 nan 0.000 0.432 159 L N -1.011 120.127 121.223 -0.142 0.000 2.027 159 L HA -0.201 4.139 4.340 0.000 0.000 0.206 159 L C 2.147 178.961 176.870 -0.093 0.000 1.074 159 L CA 1.417 56.171 54.840 -0.143 0.000 0.745 159 L CB -0.416 41.578 42.059 -0.107 0.000 0.898 159 L HN 0.314 nan 8.230 nan 0.000 0.433 160 N N -1.210 117.460 118.700 -0.050 0.000 2.415 160 N HA -0.108 4.632 4.740 0.000 0.000 0.176 160 N C 1.146 176.631 175.510 -0.042 0.000 1.042 160 N CA 0.832 53.864 53.050 -0.030 0.000 0.902 160 N CB 0.309 38.795 38.487 -0.001 0.000 0.986 160 N HN 0.260 nan 8.380 nan 0.000 0.447 161 D N -2.127 118.239 120.400 -0.057 0.000 3.194 161 D HA -0.024 4.616 4.640 0.000 0.000 0.290 161 D C 1.673 177.920 176.300 -0.088 0.000 1.280 161 D CA 1.039 55.003 54.000 -0.061 0.000 1.058 161 D CB -0.824 39.946 40.800 -0.049 0.000 1.241 161 D HN 0.198 nan 8.370 nan 0.000 0.421 162 T N -0.085 114.408 114.554 -0.103 0.000 2.812 162 T HA -0.127 4.224 4.350 0.000 0.000 0.264 162 T C 2.302 176.901 174.700 -0.168 0.000 1.042 162 T CA 1.528 63.549 62.100 -0.133 0.000 1.140 162 T CB -0.714 68.076 68.868 -0.129 0.000 0.870 162 T HN 0.163 nan 8.240 nan 0.000 0.445 163 C N 0.701 119.901 119.300 -0.165 0.000 2.413 163 C HA 0.003 4.464 4.460 0.000 0.000 0.276 163 C C 2.789 177.682 174.990 -0.161 0.000 1.236 163 C CA 0.999 59.908 59.018 -0.183 0.000 1.735 163 C CB -1.350 26.275 27.740 -0.192 0.000 2.031 163 C HN 0.515 nan 8.230 nan 0.000 0.474 164 V N 1.203 121.045 119.914 -0.120 0.000 2.295 164 V HA -0.186 3.934 4.120 0.000 0.000 0.246 164 V C 2.220 178.250 176.094 -0.107 0.000 1.049 164 V CA 2.536 64.784 62.300 -0.087 0.000 1.024 164 V CB -0.765 31.025 31.823 -0.055 0.000 0.648 164 V HN 0.510 nan 8.190 nan 0.000 0.447 165 D N 0.020 120.346 120.400 -0.123 0.000 2.117 165 D HA -0.133 4.508 4.640 0.000 0.000 0.197 165 D C 2.035 178.216 176.300 -0.198 0.000 0.987 165 D CA 1.410 55.330 54.000 -0.132 0.000 0.829 165 D CB -0.257 40.468 40.800 -0.125 0.000 0.961 165 D HN 0.408 nan 8.370 nan 0.000 0.460 166 I N 0.262 120.656 120.570 -0.292 0.000 2.252 166 I HA -0.220 3.950 4.170 0.000 0.000 0.245 166 I C 2.285 178.059 176.117 -0.572 0.000 1.102 166 I CA 0.312 61.291 61.300 -0.534 0.000 1.385 166 I CB -0.130 37.469 38.000 -0.668 0.000 1.064 166 I HN 0.011 nan 8.210 nan 0.000 0.414 167 L N 1.252 122.290 121.223 -0.309 0.000 1.990 167 L HA -0.261 4.080 4.340 0.000 0.000 0.213 167 L C 2.642 179.476 176.870 -0.060 0.000 1.072 167 L CA 1.948 56.722 54.840 -0.110 0.000 0.755 167 L CB -0.726 41.319 42.059 -0.023 0.000 0.889 167 L HN 0.120 nan 8.230 nan 0.000 0.432 168 R N -0.921 119.531 120.500 -0.080 0.000 2.091 168 R HA -0.203 4.137 4.340 0.000 0.000 0.238 168 R C 2.251 178.525 176.300 -0.042 0.000 1.136 168 R CA 1.810 57.874 56.100 -0.060 0.000 0.959 168 R CB -0.845 29.422 30.300 -0.055 0.000 0.856 168 R HN 0.427 nan 8.270 nan 0.000 0.437 169 L N 0.107 121.304 121.223 -0.044 0.000 2.046 169 L HA -0.117 4.223 4.340 0.000 0.000 0.208 169 L C 1.923 178.916 176.870 0.205 0.000 1.077 169 L CA 1.686 56.548 54.840 0.035 0.000 0.747 169 L CB -0.328 41.727 42.059 -0.007 0.000 0.896 169 L HN -0.022 nan 8.230 nan 0.000 0.432 170 F N 0.107 120.066 119.950 0.014 0.000 2.186 170 F HA -0.094 4.433 4.527 0.000 0.000 0.299 170 F C 2.421 178.081 175.800 -0.233 0.000 1.090 170 F CA 0.893 58.901 58.000 0.014 0.000 1.307 170 F CB -0.985 38.131 39.000 0.193 0.000 1.019 170 F HN 0.087 nan 8.300 nan 0.000 0.489 171 I N -0.425 120.139 120.570 -0.011 0.000 2.194 171 I HA -0.329 3.841 4.170 0.000 0.000 0.246 171 I C 2.467 178.454 176.117 -0.216 0.000 1.093 171 I CA 1.193 62.363 61.300 -0.216 0.000 1.355 171 I CB -0.384 37.414 38.000 -0.337 0.000 1.046 171 I HN 0.097 nan 8.210 nan 0.000 0.413 172 Q N 0.440 120.161 119.800 -0.131 0.000 2.062 172 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 172 Q C 2.446 178.355 176.000 -0.152 0.000 0.967 172 Q CA 1.832 57.569 55.803 -0.112 0.000 0.832 172 Q CB -0.589 28.120 28.738 -0.047 0.000 0.899 172 Q HN 0.532 nan 8.270 nan 0.000 0.442 173 A N 0.045 122.784 122.820 -0.135 0.000 1.898 173 A HA -0.016 4.305 4.320 0.000 0.000 0.216 173 A C 1.879 179.092 177.584 -0.618 0.000 1.181 173 A CA 1.613 53.560 52.037 -0.151 0.000 0.620 173 A CB -0.684 18.406 19.000 0.150 0.000 0.819 173 A HN 0.382 nan 8.150 nan 0.000 0.442 174 G N -0.096 107.956 108.800 -1.246 0.000 3.518 174 G HA2 0.221 4.181 3.960 0.000 0.000 0.273 174 G HA3 0.221 4.181 3.960 0.000 0.000 0.273 174 G C 1.074 175.522 174.900 -0.753 0.000 1.199 174 G CA 0.461 44.429 45.100 -1.887 0.000 0.899 174 G HN 0.733 nan 8.290 nan 0.000 0.533 175 K N -0.050 120.087 120.400 -0.438 0.000 2.103 175 K HA 0.042 4.362 4.320 0.000 0.000 0.207 175 K C 2.399 178.921 176.600 -0.130 0.000 1.048 175 K CA 1.297 57.455 56.287 -0.216 0.000 0.930 175 K CB -0.301 32.115 32.500 -0.141 0.000 0.716 175 K HN 0.081 nan 8.250 nan 0.000 0.444 176 A N 2.155 124.892 122.820 -0.139 0.000 1.908 176 A HA -0.216 4.104 4.320 0.000 0.000 0.218 176 A C 1.612 179.192 177.584 -0.008 0.000 1.181 176 A CA 2.026 54.034 52.037 -0.048 0.000 0.627 176 A CB -0.552 18.434 19.000 -0.024 0.000 0.818 176 A HN 0.382 nan 8.150 nan 0.000 0.445 177 D N -0.470 119.915 120.400 -0.025 0.000 2.117 177 D HA -0.083 4.558 4.640 0.000 0.000 0.198 177 D C 1.738 178.109 176.300 0.119 0.000 0.982 177 D CA 0.821 54.861 54.000 0.065 0.000 0.828 177 D CB -0.298 40.601 40.800 0.166 0.000 0.967 177 D HN 0.252 nan 8.370 nan 0.000 0.464 178 L N 0.944 122.217 121.223 0.083 0.000 2.141 178 L HA -0.056 4.284 4.340 0.000 0.000 0.209 178 L C 1.688 178.675 176.870 0.195 0.000 1.094 178 L CA 1.522 56.463 54.840 0.168 0.000 0.763 178 L CB -0.509 41.618 42.059 0.114 0.000 0.908 178 L HN 0.080 nan 8.230 nan 0.000 0.437 179 E N -0.877 119.400 120.200 0.128 0.000 2.474 179 E HA 0.020 4.371 4.350 0.000 0.000 0.195 179 E C 0.599 177.290 176.600 0.153 0.000 1.039 179 E CA -0.305 56.170 56.400 0.125 0.000 0.881 179 E CB 0.249 29.991 29.700 0.071 0.000 0.970 179 E HN 0.287 nan 8.360 nan 0.000 0.486 180 R N 2.850 123.462 120.500 0.186 0.000 2.538 180 R HA -0.050 4.290 4.340 0.000 0.000 0.282 180 R C -0.199 176.293 176.300 0.319 0.000 1.009 180 R CA 0.503 56.711 56.100 0.179 0.000 1.063 180 R CB 0.320 30.663 30.300 0.072 0.000 0.945 180 R HN 0.003 nan 8.270 nan 0.000 0.414 181 Q N 2.003 121.951 119.800 0.246 0.000 2.394 181 Q HA 0.586 4.927 4.340 0.000 0.000 0.273 181 Q C -1.502 174.652 176.000 0.258 0.000 1.089 181 Q CA -1.231 54.759 55.803 0.313 0.000 0.812 181 Q CB 2.502 31.381 28.738 0.235 0.000 1.353 181 Q HN 0.334 nan 8.270 nan 0.000 0.438 182 V N 1.762 121.866 119.914 0.316 0.000 2.525 182 V HA 0.454 4.574 4.120 0.000 0.000 0.299 182 V C -2.470 173.739 176.094 0.192 0.000 1.034 182 V CA -2.048 60.377 62.300 0.208 0.000 0.863 182 V CB 1.761 33.679 31.823 0.158 0.000 0.999 182 V HN 0.753 nan 8.190 nan 0.000 0.423 183 P HA 0.268 nan 4.420 nan 0.000 0.271 183 P C -2.632 174.699 177.300 0.051 0.000 1.216 183 P CA -1.588 61.570 63.100 0.096 0.000 0.776 183 P CB -0.031 31.722 31.700 0.088 0.000 0.881 184 P HA 0.151 nan 4.420 nan 0.000 0.271 184 P C -0.600 176.728 177.300 0.046 0.000 1.218 184 P CA 0.438 63.560 63.100 0.038 0.000 0.780 184 P CB 0.528 32.151 31.700 -0.128 0.000 0.901 185 M N 1.705 121.352 119.600 0.078 0.000 2.456 185 M HA 0.649 5.129 4.480 0.000 0.000 0.324 185 M C -0.275 176.062 176.300 0.062 0.000 1.124 185 M CA -0.645 54.691 55.300 0.059 0.000 0.959 185 M CB 2.464 35.101 32.600 0.062 0.000 1.692 185 M HN 0.338 nan 8.290 nan 0.000 0.444 186 A N 2.238 125.083 122.820 0.043 0.000 2.393 186 A HA 0.852 5.172 4.320 0.000 0.000 0.306 186 A C -0.928 176.696 177.584 0.066 0.000 1.050 186 A CA -0.735 51.323 52.037 0.035 0.000 0.724 186 A CB 1.350 20.335 19.000 -0.025 0.000 1.248 186 A HN 0.774 nan 8.150 nan 0.000 0.424 187 V N -0.059 119.920 119.914 0.108 0.000 2.864 187 V HA 0.923 5.043 4.120 0.000 0.000 0.314 187 V C -0.623 175.583 176.094 0.185 0.000 1.073 187 V CA -0.805 61.599 62.300 0.173 0.000 0.956 187 V CB 1.496 33.464 31.823 0.241 0.000 1.023 187 V HN 0.713 nan 8.190 nan 0.000 0.435 188 V N 4.634 124.687 119.914 0.231 0.000 2.540 188 V HA 0.805 4.925 4.120 0.000 0.000 0.302 188 V C -0.475 175.848 176.094 0.382 0.000 1.035 188 V CA -0.261 62.165 62.300 0.211 0.000 0.873 188 V CB 1.305 33.271 31.823 0.239 0.000 0.992 188 V HN 1.074 nan 8.190 nan 0.000 0.428 189 F N 2.193 122.280 119.950 0.227 0.000 2.685 189 F HA 0.978 5.505 4.527 0.000 0.000 0.315 189 F C -0.318 175.544 175.800 0.103 0.000 1.126 189 F CA -1.364 56.773 58.000 0.228 0.000 0.950 189 F CB 1.455 40.552 39.000 0.160 0.000 1.360 189 F HN 0.571 nan 8.300 nan 0.000 0.469 190 A N 1.622 124.633 122.820 0.318 0.000 2.324 190 A HA 0.835 5.155 4.320 0.000 0.000 0.330 190 A C -0.803 176.891 177.584 0.185 0.000 1.165 190 A CA -0.903 51.158 52.037 0.039 0.000 0.813 190 A CB 1.257 20.254 19.000 -0.004 0.000 1.197 190 A HN 0.880 nan 8.150 nan 0.000 0.484 191 R N 0.401 120.928 120.500 0.045 0.000 2.532 191 R HA 0.490 4.831 4.340 0.000 0.000 0.295 191 R C -0.032 176.275 176.300 0.013 0.000 0.968 191 R CA -0.308 55.841 56.100 0.081 0.000 0.916 191 R CB 1.515 31.854 30.300 0.066 0.000 1.124 191 R HN 0.768 nan 8.270 nan 0.000 0.463 192 T N 1.392 115.965 114.554 0.033 0.000 2.940 192 T HA 0.393 4.743 4.350 0.000 0.000 0.309 192 T C -0.538 174.153 174.700 -0.015 0.000 1.056 192 T CA 0.317 62.425 62.100 0.012 0.000 1.137 192 T CB 0.519 69.401 68.868 0.024 0.000 0.976 192 T HN 0.663 nan 8.240 nan 0.000 0.547 198 L N 1.558 122.688 121.223 -0.156 0.000 2.388 198 L HA 0.584 4.924 4.340 0.000 0.000 0.264 198 L C -1.708 174.974 176.870 -0.313 0.000 0.998 198 L CA -0.566 54.155 54.840 -0.199 0.000 0.817 198 L CB 2.074 44.010 42.059 -0.206 0.000 1.338 198 L HN 0.655 nan 8.230 nan 0.000 0.414 199 L N 4.541 125.592 121.223 -0.286 0.000 2.264 199 L HA 0.526 4.866 4.340 0.000 0.000 0.287 199 L C -1.093 175.503 176.870 -0.456 0.000 1.039 199 L CA 0.002 54.638 54.840 -0.340 0.000 0.829 199 L CB 0.585 42.517 42.059 -0.212 0.000 1.211 199 L HN 0.455 nan 8.230 nan 0.000 0.427 200 L N 5.768 126.582 121.223 -0.682 0.000 2.349 200 L HA 0.494 4.834 4.340 0.000 0.000 0.275 200 L C -0.551 176.024 176.870 -0.491 0.000 1.115 200 L CA -0.734 53.640 54.840 -0.778 0.000 0.820 200 L CB 1.306 42.636 42.059 -1.214 0.000 1.135 200 L HN 0.300 nan 8.230 nan 0.000 0.445 201 V N 2.208 121.894 119.914 -0.380 0.000 2.444 201 V HA 0.244 4.364 4.120 0.000 0.000 0.294 201 V C -0.395 175.601 176.094 -0.162 0.000 1.022 201 V CA -0.611 61.490 62.300 -0.332 0.000 0.850 201 V CB 1.950 33.214 31.823 -0.932 0.000 0.992 201 V HN 0.906 nan 8.190 nan 0.000 0.426 202 c N 6.938 125.579 118.600 0.068 0.000 2.281 202 c HA 0.676 5.246 4.570 0.000 0.000 0.323 202 c C 0.153 174.211 174.090 -0.053 0.000 1.270 202 c CA -0.592 55.672 56.329 -0.108 0.000 1.559 202 c CB 0.063 42.296 42.510 -0.461 0.000 2.239 202 c HN 1.018 nan 8.230 nan 0.000 0.488 203 R N 5.355 125.866 120.500 0.019 0.000 2.310 203 R HA 0.713 5.053 4.340 0.000 0.000 0.324 203 R C -1.640 174.718 176.300 0.096 0.000 0.955 203 R CA -0.302 55.859 56.100 0.103 0.000 0.830 203 R CB 1.173 31.609 30.300 0.227 0.000 1.154 203 R HN 0.644 nan 8.270 nan 0.000 0.458 204 V N 3.521 123.498 119.914 0.105 0.000 2.495 204 V HA 0.511 4.631 4.120 0.000 0.000 0.298 204 V C 0.054 176.305 176.094 0.262 0.000 1.031 204 V CA -0.597 61.782 62.300 0.131 0.000 0.871 204 V CB 1.720 33.563 31.823 0.034 0.000 0.988 204 V HN 0.883 nan 8.190 nan 0.000 0.432 205 T N 1.605 116.301 114.554 0.237 0.000 2.804 205 T HA 0.540 4.890 4.350 0.000 0.000 0.290 205 T C 0.358 175.159 174.700 0.168 0.000 1.099 205 T CA 0.486 62.700 62.100 0.189 0.000 1.011 205 T CB 1.768 70.689 68.868 0.089 0.000 1.291 205 T HN 0.998 nan 8.240 nan 0.000 0.523 206 S N -0.632 115.074 115.700 0.010 0.000 3.228 206 S HA -0.138 4.332 4.470 0.000 0.000 0.282 206 S C -0.142 174.474 174.600 0.027 0.000 1.286 206 S CA 1.272 59.471 58.200 -0.002 0.000 1.066 206 S CB -2.428 60.798 63.200 0.043 0.000 1.277 206 S HN 0.819 nan 8.310 nan 0.000 0.661 207 F N -0.019 119.938 119.950 0.011 0.000 2.379 207 F HA 0.826 5.353 4.527 0.000 0.000 0.332 207 F C -0.386 175.534 175.800 0.200 0.000 1.096 207 F CA -1.308 56.649 58.000 -0.072 0.000 1.105 207 F CB 0.530 39.279 39.000 -0.419 0.000 1.189 207 F HN 0.094 nan 8.300 nan 0.000 0.515 208 Y N 3.611 124.063 120.300 0.253 0.000 2.482 208 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 208 Y C -2.878 173.308 175.900 0.476 0.000 1.091 208 Y CA -2.494 55.820 58.100 0.357 0.000 1.027 208 Y CB 2.467 41.040 38.460 0.189 0.000 1.306 208 Y HN 0.524 nan 8.280 nan 0.000 0.446 209 P HA 0.200 nan 4.420 nan 0.000 0.279 209 P C 0.105 177.389 177.300 -0.027 0.000 1.282 209 P CA -0.117 62.560 63.100 -0.705 0.000 0.788 209 P CB 1.212 32.600 31.700 -0.519 0.000 1.139 210 R N -0.132 120.216 120.500 -0.253 0.000 2.096 210 R HA -0.006 4.334 4.340 0.000 0.000 0.235 210 R C -1.143 175.149 176.300 -0.013 0.000 1.127 210 R CA 0.963 56.859 56.100 -0.341 0.000 0.968 210 R CB -1.696 28.122 30.300 -0.802 0.000 0.861 210 R HN 0.490 nan 8.270 nan 0.000 0.440 211 P HA 0.090 nan 4.420 nan 0.000 0.268 211 P C -0.743 176.559 177.300 0.003 0.000 1.204 211 P CA 0.685 63.756 63.100 -0.048 0.000 0.768 211 P CB 0.871 32.513 31.700 -0.097 0.000 0.842 212 I N 0.972 121.512 120.570 -0.051 0.000 3.066 212 I HA 0.673 4.843 4.170 0.000 0.000 0.307 212 I C -1.683 174.354 176.117 -0.133 0.000 1.366 212 I CA -1.112 60.115 61.300 -0.121 0.000 0.972 212 I CB 2.029 39.758 38.000 -0.452 0.000 1.307 212 I HN 0.339 nan 8.210 nan 0.000 0.470 213 A N 5.297 128.032 122.820 -0.143 0.000 2.357 213 A HA 0.723 5.043 4.320 0.000 0.000 0.295 213 A C -1.750 175.743 177.584 -0.152 0.000 1.121 213 A CA -0.406 51.559 52.037 -0.120 0.000 0.742 213 A CB 1.353 20.301 19.000 -0.088 0.000 1.181 213 A HN 0.333 nan 8.150 nan 0.000 0.454 214 V N 3.146 122.964 119.914 -0.159 0.000 2.378 214 V HA 0.734 4.854 4.120 0.000 0.000 0.288 214 V C 0.253 176.233 176.094 -0.190 0.000 1.016 214 V CA 0.056 62.231 62.300 -0.209 0.000 0.840 214 V CB 1.484 33.173 31.823 -0.223 0.000 0.994 214 V HN 1.098 nan 8.190 nan 0.000 0.431 215 T N 0.459 114.880 114.554 -0.222 0.000 2.906 215 T HA 0.678 5.028 4.350 0.000 0.000 0.295 215 T C -1.195 173.377 174.700 -0.213 0.000 1.075 215 T CA -0.761 61.258 62.100 -0.135 0.000 1.005 215 T CB 1.666 70.507 68.868 -0.045 0.000 1.136 215 T HN 0.401 nan 8.240 nan 0.000 0.498 216 W N 0.892 122.185 121.300 -0.011 0.000 2.496 216 W HA 0.697 5.357 4.660 0.000 0.000 0.327 216 W C -0.584 175.951 176.519 0.026 0.000 1.086 216 W CA -1.014 56.341 57.345 0.018 0.000 1.222 216 W CB 1.403 30.878 29.460 0.025 0.000 1.304 216 W HN 0.509 nan 8.180 nan 0.000 0.547 217 L N 3.307 124.704 121.223 0.291 0.000 2.346 217 L HA 0.600 4.940 4.340 0.000 0.000 0.276 217 L C -0.074 176.867 176.870 0.118 0.000 1.006 217 L CA -1.235 53.694 54.840 0.149 0.000 0.817 217 L CB 1.794 43.892 42.059 0.066 0.000 1.272 217 L HN 0.355 nan 8.230 nan 0.000 0.421 218 R N 3.157 123.635 120.500 -0.037 0.000 2.288 218 R HA 0.224 4.564 4.340 0.000 0.000 0.326 218 R C -0.871 175.306 176.300 -0.205 0.000 0.959 218 R CA -0.318 55.590 56.100 -0.320 0.000 0.834 218 R CB 0.561 30.627 30.300 -0.391 0.000 1.157 218 R HN 0.696 nan 8.270 nan 0.000 0.470 219 D N 3.863 124.158 120.400 -0.175 0.000 2.723 219 D HA -0.186 4.454 4.640 0.000 0.000 0.236 219 D C 0.721 176.998 176.300 -0.038 0.000 1.138 219 D CA 1.767 55.725 54.000 -0.070 0.000 0.676 219 D CB -1.106 39.674 40.800 -0.032 0.000 1.069 219 D HN 1.076 nan 8.370 nan 0.000 0.430 220 G N -0.511 108.272 108.800 -0.028 0.000 2.179 220 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 220 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 220 G C 0.327 175.221 174.900 -0.010 0.000 0.977 220 G CA 0.538 45.631 45.100 -0.011 0.000 0.641 220 G HN 0.537 nan 8.290 nan 0.000 0.533 221 R N 0.673 121.162 120.500 -0.020 0.000 2.445 221 R HA 0.483 4.823 4.340 0.000 0.000 0.308 221 R C 0.077 176.378 176.300 0.003 0.000 0.961 221 R CA -0.716 55.375 56.100 -0.014 0.000 0.862 221 R CB 1.531 31.817 30.300 -0.025 0.000 1.144 221 R HN 0.377 nan 8.270 nan 0.000 0.447 222 E N 2.697 122.904 120.200 0.012 0.000 2.493 222 E HA -0.021 4.329 4.350 0.000 0.000 0.255 222 E C -0.576 176.047 176.600 0.039 0.000 0.999 222 E CA -0.144 56.276 56.400 0.033 0.000 0.934 222 E CB 0.666 30.378 29.700 0.019 0.000 0.940 222 E HN 0.233 nan 8.360 nan 0.000 0.473 223 V N 8.614 128.577 119.914 0.081 0.000 2.479 223 V HA 0.112 4.232 4.120 0.000 0.000 0.281 223 V C -1.516 174.609 176.094 0.050 0.000 1.031 223 V CA -1.149 61.191 62.300 0.067 0.000 1.038 223 V CB 0.458 32.346 31.823 0.109 0.000 0.981 223 V HN 0.772 nan 8.190 nan 0.000 0.478 224 P HA 0.238 nan 4.420 nan 0.000 0.271 224 P C -2.701 174.608 177.300 0.014 0.000 1.233 224 P CA -1.336 61.773 63.100 0.014 0.000 0.789 224 P CB -0.222 31.480 31.700 0.003 0.000 0.951 225 P HA 0.184 nan 4.420 nan 0.000 0.271 225 P C -0.259 177.038 177.300 -0.004 0.000 1.216 225 P CA 0.275 63.379 63.100 0.007 0.000 0.776 225 P CB 0.397 32.100 31.700 0.005 0.000 0.881 226 S N 1.694 117.387 115.700 -0.011 0.000 2.636 226 S HA 0.508 4.978 4.470 0.000 0.000 0.268 226 S C -2.421 172.163 174.600 -0.026 0.000 1.159 226 S CA -1.115 57.073 58.200 -0.020 0.000 0.815 226 S CB 0.860 64.044 63.200 -0.026 0.000 1.130 226 S HN 0.064 nan 8.310 nan 0.000 0.471 227 P HA 0.116 nan 4.420 nan 0.000 0.221 227 P C 1.441 178.708 177.300 -0.055 0.000 1.145 227 P CA 1.509 64.588 63.100 -0.035 0.000 0.795 227 P CB -0.282 31.399 31.700 -0.031 0.000 0.775 228 A N -0.816 121.963 122.820 -0.070 0.000 2.019 228 A HA -0.080 4.240 4.320 0.000 0.000 0.219 228 A C 1.174 178.675 177.584 -0.138 0.000 1.164 228 A CA 0.684 52.655 52.037 -0.110 0.000 0.644 228 A CB -0.947 17.980 19.000 -0.122 0.000 0.805 228 A HN 0.262 nan 8.150 nan 0.000 0.449 229 L N 1.194 122.362 121.223 -0.093 0.000 2.276 229 L HA 0.383 4.723 4.340 0.000 0.000 0.286 229 L C -1.023 175.835 176.870 -0.020 0.000 1.024 229 L CA -0.391 54.407 54.840 -0.069 0.000 0.826 229 L CB 1.524 43.576 42.059 -0.012 0.000 1.211 229 L HN 0.076 nan 8.230 nan 0.000 0.422 230 S N 2.537 118.228 115.700 -0.014 0.000 2.422 230 S HA 0.295 4.765 4.470 0.000 0.000 0.308 230 S C -0.090 174.543 174.600 0.055 0.000 1.097 230 S CA -0.373 57.835 58.200 0.012 0.000 1.099 230 S CB 1.417 64.614 63.200 -0.005 0.000 0.976 230 S HN 0.645 nan 8.310 nan 0.000 0.471 231 T N 3.028 117.613 114.554 0.051 0.000 2.799 231 T HA 0.588 4.938 4.350 0.000 0.000 0.286 231 T C 0.837 175.560 174.700 0.038 0.000 0.973 231 T CA -0.428 61.704 62.100 0.053 0.000 1.035 231 T CB 0.471 69.363 68.868 0.040 0.000 0.932 231 T HN 0.639 nan 8.240 nan 0.000 0.469 232 G N 2.600 111.426 108.800 0.044 0.000 2.516 232 G HA2 0.504 4.464 3.960 0.000 0.000 0.276 232 G HA3 0.504 4.464 3.960 0.000 0.000 0.276 232 G C 0.173 175.098 174.900 0.043 0.000 1.390 232 G CA -0.186 44.940 45.100 0.043 0.000 1.050 232 G HN 0.970 nan 8.290 nan 0.000 0.519 233 T N -2.832 111.751 114.554 0.048 0.000 2.929 233 T HA 0.531 4.881 4.350 0.000 0.000 0.284 233 T C -0.098 174.648 174.700 0.077 0.000 1.014 233 T CA -0.724 61.406 62.100 0.050 0.000 1.051 233 T CB 1.601 70.493 68.868 0.040 0.000 1.028 233 T HN 0.334 nan 8.240 nan 0.000 0.485 234 V N 3.142 123.106 119.914 0.083 0.000 2.637 234 V HA 0.321 4.441 4.120 0.000 0.000 0.296 234 V C 0.191 176.368 176.094 0.139 0.000 1.046 234 V CA -0.327 62.052 62.300 0.131 0.000 1.066 234 V CB 0.269 32.145 31.823 0.089 0.000 0.968 234 V HN 0.727 nan 8.190 nan 0.000 0.483 235 L N 7.162 128.486 121.223 0.168 0.000 2.362 235 L HA 0.574 4.914 4.340 0.000 0.000 0.271 235 L C -2.406 174.558 176.870 0.157 0.000 1.002 235 L CA -1.850 53.071 54.840 0.136 0.000 0.818 235 L CB 2.711 44.821 42.059 0.086 0.000 1.298 235 L HN 0.434 nan 8.230 nan 0.000 0.420 236 P HA 0.221 nan 4.420 nan 0.000 0.282 236 P C -1.412 175.812 177.300 -0.127 0.000 1.249 236 P CA -0.582 62.494 63.100 -0.040 0.000 0.806 236 P CB 1.107 32.795 31.700 -0.020 0.000 0.984 237 N N 0.606 119.154 118.700 -0.253 0.000 2.482 237 N HA 0.291 5.031 4.740 0.000 0.000 0.279 237 N C 1.187 176.583 175.510 -0.190 0.000 1.182 237 N CA -0.562 52.376 53.050 -0.186 0.000 0.969 237 N CB 0.993 39.369 38.487 -0.185 0.000 1.201 237 N HN 0.359 nan 8.380 nan 0.000 0.523 238 A N 0.015 122.754 122.820 -0.134 0.000 2.119 238 A HA -0.115 4.205 4.320 0.000 0.000 0.217 238 A C 0.701 178.202 177.584 -0.139 0.000 1.153 238 A CA 1.049 53.013 52.037 -0.122 0.000 0.692 238 A CB -0.316 18.629 19.000 -0.091 0.000 0.799 238 A HN 0.704 nan 8.150 nan 0.000 0.458 239 D N -0.991 119.318 120.400 -0.151 0.000 2.538 239 D HA 0.190 4.831 4.640 0.000 0.000 0.234 239 D C 0.346 176.525 176.300 -0.202 0.000 1.191 239 D CA -0.692 53.217 54.000 -0.151 0.000 0.828 239 D CB -0.441 40.287 40.800 -0.119 0.000 0.981 239 D HN 0.106 nan 8.370 nan 0.000 0.490 240 L N 0.364 121.439 121.223 -0.246 0.000 3.762 240 L HA -0.212 4.128 4.340 0.000 0.000 0.460 240 L C -0.518 176.144 176.870 -0.346 0.000 1.255 240 L CA 1.249 55.898 54.840 -0.320 0.000 0.783 240 L CB -1.980 39.916 42.059 -0.272 0.000 1.600 240 L HN 0.574 nan 8.230 nan 0.000 0.862 241 T N -2.501 111.801 114.554 -0.419 0.000 2.831 241 T HA 0.814 5.164 4.350 0.000 0.000 0.287 241 T C -0.460 173.809 174.700 -0.718 0.000 1.070 241 T CA -0.689 61.203 62.100 -0.347 0.000 1.010 241 T CB 1.918 70.673 68.868 -0.187 0.000 1.264 241 T HN 0.131 nan 8.240 nan 0.000 0.532 242 Y N -0.688 119.276 120.300 -0.559 0.000 2.634 242 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 242 Y C 0.035 175.434 175.900 -0.834 0.000 1.058 242 Y CA -0.997 56.672 58.100 -0.719 0.000 1.081 242 Y CB 2.360 40.293 38.460 -0.880 0.000 1.295 242 Y HN 0.648 nan 8.280 nan 0.000 0.487 243 Q N 1.612 121.333 119.800 -0.133 0.000 2.389 243 Q HA 0.673 5.013 4.340 0.000 0.000 0.277 243 Q C -1.780 174.390 176.000 0.283 0.000 1.082 243 Q CA -0.973 54.904 55.803 0.123 0.000 0.810 243 Q CB 3.760 32.546 28.738 0.079 0.000 1.374 243 Q HN 0.567 nan 8.270 nan 0.000 0.422 244 L N 1.302 122.726 121.223 0.334 0.000 2.434 244 L HA 0.616 4.956 4.340 0.000 0.000 0.260 244 L C -1.397 175.554 176.870 0.135 0.000 0.983 244 L CA -0.606 54.368 54.840 0.224 0.000 0.820 244 L CB 2.437 44.614 42.059 0.197 0.000 1.361 244 L HN 0.570 nan 8.230 nan 0.000 0.410 245 R N 1.724 122.282 120.500 0.096 0.000 2.599 245 R HA 0.576 4.917 4.340 0.000 0.000 0.295 245 R C -1.182 175.153 176.300 0.059 0.000 0.963 245 R CA -0.621 55.522 56.100 0.071 0.000 0.883 245 R CB 2.349 32.697 30.300 0.080 0.000 1.171 245 R HN 0.513 nan 8.270 nan 0.000 0.450 246 S N 0.990 116.729 115.700 0.066 0.000 2.536 246 S HA 0.594 5.064 4.470 0.000 0.000 0.287 246 S C -0.704 174.071 174.600 0.291 0.000 1.101 246 S CA -0.456 57.831 58.200 0.146 0.000 0.950 246 S CB 1.702 64.957 63.200 0.091 0.000 1.056 246 S HN 0.654 nan 8.310 nan 0.000 0.481 247 T N 1.595 116.286 114.554 0.228 0.000 2.906 247 T HA 0.784 5.134 4.350 0.000 0.000 0.295 247 T C -1.388 173.175 174.700 -0.229 0.000 1.075 247 T CA -0.809 61.309 62.100 0.030 0.000 1.005 247 T CB 1.508 70.323 68.868 -0.088 0.000 1.136 247 T HN 0.618 nan 8.240 nan 0.000 0.498 248 L N 2.161 123.001 121.223 -0.638 0.000 2.482 248 L HA 0.613 4.953 4.340 0.000 0.000 0.269 248 L C -1.532 174.930 176.870 -0.679 0.000 0.967 248 L CA -0.944 53.407 54.840 -0.816 0.000 0.851 248 L CB 1.645 42.801 42.059 -1.505 0.000 1.242 248 L HN 0.811 nan 8.230 nan 0.000 0.404 249 L N 6.404 127.357 121.223 -0.449 0.000 2.361 249 L HA 0.616 4.957 4.340 0.000 0.000 0.278 249 L C -0.185 176.446 176.870 -0.398 0.000 1.113 249 L CA 0.300 54.922 54.840 -0.364 0.000 0.849 249 L CB 0.940 42.861 42.059 -0.230 0.000 1.155 249 L HN 0.527 nan 8.230 nan 0.000 0.452 250 V N 1.204 120.852 119.914 -0.443 0.000 3.141 250 V HA 0.783 4.903 4.120 0.000 0.000 0.312 250 V C -0.301 175.652 176.094 -0.234 0.000 1.157 250 V CA -0.709 61.338 62.300 -0.422 0.000 1.041 250 V CB 2.107 33.454 31.823 -0.795 0.000 1.071 250 V HN 0.647 nan 8.190 nan 0.000 0.441 251 S N 2.902 118.544 115.700 -0.098 0.000 2.456 251 S HA 0.686 5.156 4.470 0.000 0.000 0.316 251 S C -2.000 172.645 174.600 0.074 0.000 1.089 251 S CA -0.677 57.516 58.200 -0.012 0.000 1.101 251 S CB 0.905 64.116 63.200 0.018 0.000 0.995 251 S HN 1.009 nan 8.310 nan 0.000 0.468 257 G N 0.772 109.571 108.800 -0.001 0.000 2.372 257 G HA2 0.465 4.425 3.960 0.000 0.000 0.283 257 G HA3 0.465 4.425 3.960 0.000 0.000 0.283 257 G C -1.330 173.452 174.900 -0.198 0.000 1.177 257 G CA -0.084 45.020 45.100 0.008 0.000 0.842 257 G HN 0.274 nan 8.290 nan 0.000 0.503 258 Y N 0.169 120.633 120.300 0.273 0.000 2.425 258 Y HA 0.644 5.195 4.550 0.000 0.000 0.344 258 Y C 0.375 176.470 175.900 0.326 0.000 0.969 258 Y CA -0.501 57.784 58.100 0.309 0.000 1.052 258 Y CB 2.684 41.335 38.460 0.318 0.000 1.215 258 Y HN 0.824 nan 8.280 nan 0.000 0.451 259 A N 1.196 124.273 122.820 0.429 0.000 2.515 259 A HA 0.604 4.924 4.320 0.000 0.000 0.298 259 A C -1.524 176.128 177.584 0.113 0.000 1.059 259 A CA -0.765 51.422 52.037 0.250 0.000 0.698 259 A CB 0.990 20.047 19.000 0.095 0.000 1.289 259 A HN 0.883 nan 8.150 nan 0.000 0.404 260 c N 1.894 120.361 118.600 -0.221 0.000 2.369 260 c HA 0.728 5.298 4.570 0.000 0.000 0.358 260 c C 0.443 174.340 174.090 -0.322 0.000 1.274 260 c CA -0.389 55.563 56.329 -0.628 0.000 1.935 260 c CB -0.277 41.705 42.510 -0.880 0.000 2.431 260 c HN 0.839 nan 8.230 nan 0.000 0.545 261 R N 4.727 125.050 120.500 -0.295 0.000 2.343 261 R HA 0.662 5.003 4.340 0.000 0.000 0.320 261 R C -1.569 174.615 176.300 -0.194 0.000 0.956 261 R CA -0.380 55.613 56.100 -0.177 0.000 0.836 261 R CB 1.248 31.483 30.300 -0.110 0.000 1.151 261 R HN 0.688 nan 8.270 nan 0.000 0.450 262 V N 5.223 125.043 119.914 -0.157 0.000 2.378 262 V HA 0.285 4.405 4.120 0.000 0.000 0.288 262 V C -0.449 175.583 176.094 -0.103 0.000 1.016 262 V CA -0.715 61.490 62.300 -0.160 0.000 0.840 262 V CB 1.513 33.233 31.823 -0.171 0.000 0.994 262 V HN 0.776 nan 8.190 nan 0.000 0.431 263 Q N 4.106 123.849 119.800 -0.096 0.000 2.307 263 Q HA 0.572 4.912 4.340 0.000 0.000 0.262 263 Q C -0.836 175.154 176.000 -0.016 0.000 0.961 263 Q CA -0.419 55.352 55.803 -0.053 0.000 0.882 263 Q CB 2.058 30.759 28.738 -0.062 0.000 1.264 263 Q HN 0.802 nan 8.270 nan 0.000 0.446 264 H N 0.959 119.966 119.070 -0.104 0.000 3.038 264 H HA 0.081 4.637 4.556 0.000 0.000 0.362 264 H C 0.525 175.826 175.328 -0.044 0.000 1.167 264 H CA -0.652 55.340 56.048 -0.095 0.000 1.197 264 H CB 1.529 31.227 29.762 -0.107 0.000 1.840 264 H HN 0.994 nan 8.280 nan 0.000 0.540 265 C N 2.065 121.025 119.300 -0.567 0.000 2.419 265 C HA -0.093 4.367 4.460 0.000 0.000 0.281 265 C C 2.526 177.442 174.990 -0.124 0.000 1.336 265 C CA 0.781 59.620 59.018 -0.299 0.000 1.770 265 C CB -1.504 26.060 27.740 -0.294 0.000 1.929 265 C HN 0.683 nan 8.230 nan 0.000 0.509 266 S N 1.445 117.152 115.700 0.010 0.000 2.469 266 S HA 0.001 4.471 4.470 0.000 0.000 0.238 266 S C 1.403 176.081 174.600 0.130 0.000 0.998 266 S CA 1.344 59.659 58.200 0.191 0.000 0.957 266 S CB -0.818 62.611 63.200 0.382 0.000 0.764 266 S HN 0.776 nan 8.310 nan 0.000 0.514 267 L N 1.179 122.466 121.223 0.106 0.000 2.640 267 L HA 0.366 4.706 4.340 0.000 0.000 0.230 267 L C 1.396 178.281 176.870 0.026 0.000 1.123 267 L CA 0.038 54.917 54.840 0.065 0.000 0.900 267 L CB -1.043 41.055 42.059 0.065 0.000 1.146 267 L HN 0.571 nan 8.230 nan 0.000 0.484 271 S N 3.001 118.694 115.700 -0.012 0.000 2.600 271 S HA 0.590 5.060 4.470 0.000 0.000 0.300 271 S C -0.475 174.113 174.600 -0.021 0.000 1.087 271 S CA -0.986 57.203 58.200 -0.020 0.000 0.965 271 S CB 2.010 65.189 63.200 -0.036 0.000 1.089 271 S HN 0.384 nan 8.310 nan 0.000 0.496 272 L N 1.642 122.846 121.223 -0.031 0.000 2.410 272 L HA 0.467 4.807 4.340 0.000 0.000 0.273 272 L C -0.793 176.047 176.870 -0.050 0.000 1.144 272 L CA -0.094 54.725 54.840 -0.034 0.000 0.863 272 L CB 0.546 42.577 42.059 -0.047 0.000 1.140 272 L HN 0.711 nan 8.230 nan 0.000 0.463 273 L N 5.934 127.137 121.223 -0.033 0.000 2.342 273 L HA 0.517 4.857 4.340 0.000 0.000 0.276 273 L C -1.004 175.851 176.870 -0.025 0.000 0.997 273 L CA -0.164 54.654 54.840 -0.037 0.000 0.838 273 L CB 1.581 43.627 42.059 -0.021 0.000 1.224 273 L HN 0.286 nan 8.230 nan 0.000 0.416 274 V N 7.062 126.950 119.914 -0.043 0.000 2.304 274 V HA 0.447 4.568 4.120 0.000 0.000 0.278 274 V C -2.064 174.032 176.094 0.004 0.000 1.018 274 V CA -1.439 60.852 62.300 -0.015 0.000 0.814 274 V CB 0.995 32.809 31.823 -0.014 0.000 1.021 274 V HN 0.626 nan 8.190 nan 0.000 0.440 275 P HA 0.012 nan 4.420 nan 0.000 0.271 275 P C -0.703 176.578 177.300 -0.032 0.000 1.216 275 P CA -0.275 62.786 63.100 -0.065 0.000 0.776 275 P CB 0.895 32.442 31.700 -0.255 0.000 0.881 276 W N 4.930 126.213 121.300 -0.028 0.000 2.311 276 W HA 0.234 4.894 4.660 0.000 0.000 0.310 276 W C -0.371 176.116 176.519 -0.052 0.000 1.274 276 W CA 0.252 57.619 57.345 0.038 0.000 1.215 276 W CB -0.194 29.374 29.460 0.181 0.000 1.227 276 W HN 0.497 nan 8.180 nan 0.000 0.523 277 H N 0.000 118.806 119.070 -0.439 0.000 2.539 277 H HA 0.000 4.556 4.556 0.000 0.000 0.296 277 H CA 0.000 55.745 56.048 -0.506 0.000 1.023 277 H CB 0.000 29.664 29.762 -0.163 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496