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 3msj_1_B DATA FIRST_RESID -4 DATA SEQUENCE TGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAXXXXXXXX XXXSVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVXXXXXX QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.783 174.700 0.138 0.000 1.109 -4 T CA 0.000 62.224 62.100 0.206 0.000 1.349 -4 T CB 0.000 68.984 68.868 0.194 0.000 0.612 -3 G N 0.222 109.166 108.800 0.240 0.000 2.562 -3 G HA2 0.594 4.554 3.960 -0.001 0.000 0.190 -3 G HA3 0.594 4.554 3.960 -0.001 0.000 0.190 -3 G C -1.280 173.643 174.900 0.037 0.000 1.196 -3 G CA 0.084 45.200 45.100 0.026 0.000 0.986 -3 G HN 1.363 nan 8.290 nan 0.000 0.512 -2 S N -0.493 115.071 115.700 -0.228 0.000 2.478 -2 S HA 0.713 5.182 4.470 -0.001 0.000 0.312 -2 S C -1.529 172.822 174.600 -0.416 0.000 1.094 -2 S CA -0.572 57.541 58.200 -0.146 0.000 1.081 -2 S CB 0.367 63.505 63.200 -0.103 0.000 1.007 -2 S HN 0.406 nan 8.310 nan 0.000 0.475 -1 F N 4.947 124.940 119.950 0.072 0.000 2.471 -1 F HA 0.218 4.744 4.527 -0.001 0.000 0.318 -1 F C 1.332 177.172 175.800 0.066 0.000 1.308 -1 F CA -0.765 57.282 58.000 0.077 0.000 1.162 -1 F CB 0.672 39.736 39.000 0.106 0.000 1.383 -1 F HN 0.534 nan 8.300 nan 0.000 0.552 0 V N -2.100 117.887 119.914 0.121 0.000 2.490 0 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 0 V C 1.846 178.007 176.094 0.112 0.000 1.061 0 V CA 1.886 64.241 62.300 0.092 0.000 1.064 0 V CB -0.304 31.545 31.823 0.043 0.000 0.670 0 V HN 0.377 nan 8.190 nan 0.000 0.461 1 E N 0.089 120.371 120.200 0.137 0.000 2.268 1 E HA 0.042 4.392 4.350 -0.001 0.000 0.195 1 E C 2.014 178.724 176.600 0.182 0.000 0.995 1 E CA 1.426 57.920 56.400 0.158 0.000 0.836 1 E CB -0.330 29.459 29.700 0.148 0.000 0.763 1 E HN 0.657 nan 8.360 nan 0.000 0.491 2 M N -0.509 119.203 119.600 0.186 0.000 2.465 2 M HA 0.088 4.568 4.480 -0.001 0.000 0.249 2 M C -0.002 176.370 176.300 0.120 0.000 1.130 2 M CA -0.059 55.340 55.300 0.165 0.000 1.067 2 M CB 0.928 33.632 32.600 0.174 0.000 1.394 2 M HN -0.201 nan 8.290 nan 0.000 0.483 3 V N 2.291 122.272 119.914 0.112 0.000 2.673 3 V HA -0.087 4.033 4.120 -0.001 0.000 0.303 3 V C 0.536 176.645 176.094 0.024 0.000 1.046 3 V CA 0.734 63.072 62.300 0.065 0.000 1.126 3 V CB 0.583 32.439 31.823 0.054 0.000 0.934 3 V HN 0.562 nan 8.190 nan 0.000 0.487 4 D N 3.158 123.561 120.400 0.005 0.000 2.870 4 D HA -0.183 4.456 4.640 -0.001 0.000 0.228 4 D C 0.909 177.181 176.300 -0.046 0.000 1.147 4 D CA 1.106 55.093 54.000 -0.022 0.000 0.757 4 D CB -0.824 39.956 40.800 -0.032 0.000 1.091 4 D HN 0.873 nan 8.370 nan 0.000 0.429 5 N N -0.077 118.611 118.700 -0.019 0.000 2.322 5 N HA 0.043 4.783 4.740 -0.001 0.000 0.194 5 N C 0.330 175.829 175.510 -0.018 0.000 1.126 5 N CA 0.125 53.161 53.050 -0.023 0.000 0.845 5 N CB -0.021 38.506 38.487 0.067 0.000 0.976 5 N HN 0.394 nan 8.380 nan 0.000 0.475 6 L N 0.126 121.328 121.223 -0.035 0.000 2.334 6 L HA 0.584 4.924 4.340 -0.001 0.000 0.273 6 L C 0.313 177.110 176.870 -0.121 0.000 1.013 6 L CA -0.898 53.904 54.840 -0.063 0.000 0.816 6 L CB 1.601 43.656 42.059 -0.007 0.000 1.278 6 L HN -0.085 nan 8.230 nan 0.000 0.431 7 R N 0.782 121.054 120.500 -0.380 0.000 2.855 7 R HA 0.879 5.219 4.340 -0.001 0.000 0.266 7 R C -0.610 175.227 176.300 -0.773 0.000 1.034 7 R CA -0.885 54.927 56.100 -0.479 0.000 0.944 7 R CB 2.212 32.260 30.300 -0.419 0.000 1.219 7 R HN 0.837 nan 8.270 nan 0.000 0.474 8 G N 0.362 108.902 108.800 -0.434 0.000 2.506 8 G HA2 0.369 4.329 3.960 -0.001 0.000 0.292 8 G HA3 0.369 4.329 3.960 -0.001 0.000 0.292 8 G C -1.604 173.248 174.900 -0.081 0.000 1.425 8 G CA -0.608 44.336 45.100 -0.260 0.000 0.788 8 G HN 0.120 nan 8.290 nan 0.000 0.490 9 K N 0.608 121.007 120.400 -0.001 0.000 2.164 9 K HA 0.577 4.896 4.320 -0.001 0.000 0.258 9 K C 0.239 176.793 176.600 -0.077 0.000 0.951 9 K CA -0.609 55.666 56.287 -0.020 0.000 0.844 9 K CB 1.944 34.456 32.500 0.021 0.000 1.099 9 K HN 0.496 nan 8.250 nan 0.000 0.435 10 S N 0.410 116.066 115.700 -0.074 0.000 2.558 10 S HA 0.126 4.595 4.470 -0.001 0.000 0.293 10 S C 1.288 175.865 174.600 -0.038 0.000 1.292 10 S CA 1.606 59.765 58.200 -0.068 0.000 1.063 10 S CB -0.233 62.950 63.200 -0.029 0.000 0.831 10 S HN 0.838 nan 8.310 nan 0.000 0.499 11 G N 3.698 112.480 108.800 -0.029 0.000 2.196 11 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.268 11 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.268 11 G C 0.424 175.338 174.900 0.024 0.000 0.975 11 G CA 0.972 46.074 45.100 0.004 0.000 0.648 11 G HN 0.763 nan 8.290 nan 0.000 0.538 12 Q N -0.526 119.290 119.800 0.026 0.000 2.171 12 Q HA 0.480 4.819 4.340 -0.001 0.000 0.218 12 Q C 1.015 177.157 176.000 0.237 0.000 0.822 12 Q CA 0.279 56.158 55.803 0.127 0.000 0.987 12 Q CB 1.339 30.137 28.738 0.100 0.000 1.144 12 Q HN 1.640 nan 8.270 nan 0.000 0.494 13 G N 0.592 109.425 108.800 0.055 0.000 2.690 13 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.686 13 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.686 13 G C -1.268 173.593 174.900 -0.064 0.000 1.277 13 G CA -0.992 44.119 45.100 0.019 0.000 0.799 13 G HN 0.142 nan 8.290 nan 0.000 0.613 14 Y N 0.298 120.588 120.300 -0.017 0.000 2.323 14 Y HA 0.648 5.198 4.550 -0.001 0.000 0.331 14 Y C 0.808 176.670 175.900 -0.064 0.000 1.092 14 Y CA 0.016 58.067 58.100 -0.081 0.000 1.150 14 Y CB 1.537 39.941 38.460 -0.093 0.000 1.200 14 Y HN 0.781 nan 8.280 nan 0.000 0.472 15 Y N 0.054 120.423 120.300 0.114 0.000 2.570 15 Y HA 0.813 5.362 4.550 -0.001 0.000 0.345 15 Y C -1.623 174.315 175.900 0.063 0.000 1.014 15 Y CA -1.796 56.331 58.100 0.046 0.000 1.063 15 Y CB 0.859 39.377 38.460 0.098 0.000 1.272 15 Y HN 0.397 nan 8.280 nan 0.000 0.477 16 V N 1.811 121.859 119.914 0.223 0.000 2.769 16 V HA 0.367 4.487 4.120 -0.001 0.000 0.312 16 V C -0.628 175.591 176.094 0.208 0.000 1.061 16 V CA -0.894 61.496 62.300 0.150 0.000 0.931 16 V CB 1.733 33.576 31.823 0.034 0.000 1.010 16 V HN 0.972 nan 8.190 nan 0.000 0.433 17 E N 5.443 125.768 120.200 0.209 0.000 2.324 17 E HA 0.362 4.711 4.350 -0.001 0.000 0.271 17 E C -0.696 175.959 176.600 0.092 0.000 1.028 17 E CA -0.010 56.496 56.400 0.176 0.000 0.890 17 E CB 0.646 30.475 29.700 0.216 0.000 1.004 17 E HN 0.638 nan 8.360 nan 0.000 0.431 18 M N 2.364 122.001 119.600 0.061 0.000 2.690 18 M HA 0.346 4.826 4.480 -0.001 0.000 0.302 18 M C -0.460 175.858 176.300 0.029 0.000 1.234 18 M CA -1.001 54.308 55.300 0.014 0.000 0.853 18 M CB 2.358 34.941 32.600 -0.029 0.000 1.748 18 M HN 0.512 nan 8.290 nan 0.000 0.469 19 T N -0.686 113.879 114.554 0.019 0.000 2.856 19 T HA 0.809 5.159 4.350 -0.001 0.000 0.283 19 T C -0.805 173.911 174.700 0.027 0.000 1.008 19 T CA -0.743 61.371 62.100 0.023 0.000 0.997 19 T CB 1.494 70.373 68.868 0.020 0.000 0.992 19 T HN 0.429 nan 8.240 nan 0.000 0.454 20 V N 1.915 121.827 119.914 -0.004 0.000 2.656 20 V HA 0.885 5.005 4.120 -0.001 0.000 0.307 20 V C 0.863 176.968 176.094 0.019 0.000 1.051 20 V CA 0.278 62.544 62.300 -0.055 0.000 0.893 20 V CB 0.849 32.455 31.823 -0.363 0.000 0.999 20 V HN 1.654 nan 8.190 nan 0.000 0.426 21 G N 3.877 112.729 108.800 0.088 0.000 2.756 21 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.678 21 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.678 21 G C -0.478 174.494 174.900 0.120 0.000 1.349 21 G CA -0.299 44.905 45.100 0.173 0.000 0.847 21 G HN 1.026 nan 8.290 nan 0.000 0.548 22 S N 2.417 118.190 115.700 0.123 0.000 2.707 22 S HA 0.711 5.181 4.470 -0.001 0.000 0.303 22 S C -2.261 172.384 174.600 0.074 0.000 1.132 22 S CA -0.669 57.582 58.200 0.084 0.000 1.046 22 S CB 2.707 65.953 63.200 0.076 0.000 1.004 22 S HN 0.791 nan 8.310 nan 0.000 0.483 23 P HA 0.288 nan 4.420 nan 0.000 0.274 23 P C -2.841 174.491 177.300 0.052 0.000 1.237 23 P CA -1.672 61.455 63.100 0.045 0.000 0.793 23 P CB -0.665 31.053 31.700 0.031 0.000 0.977 24 P HA 0.099 nan 4.420 nan 0.000 0.267 24 P C -0.610 176.713 177.300 0.039 0.000 1.205 24 P CA 0.439 63.564 63.100 0.042 0.000 0.765 24 P CB 0.417 32.134 31.700 0.028 0.000 0.828 25 Q N 1.411 121.239 119.800 0.047 0.000 2.347 25 Q HA 0.293 4.633 4.340 -0.001 0.000 0.262 25 Q C -0.188 175.828 176.000 0.027 0.000 0.980 25 Q CA -0.439 55.388 55.803 0.040 0.000 0.867 25 Q CB 1.127 29.913 28.738 0.080 0.000 1.242 25 Q HN 0.363 nan 8.270 nan 0.000 0.453 26 T N 3.910 118.477 114.554 0.023 0.000 2.832 26 T HA 0.449 4.798 4.350 -0.001 0.000 0.296 26 T C -0.173 174.546 174.700 0.031 0.000 0.968 26 T CA -0.092 62.026 62.100 0.030 0.000 1.107 26 T CB 0.233 69.122 68.868 0.035 0.000 0.916 26 T HN 0.332 nan 8.240 nan 0.000 0.517 27 L N 3.253 124.502 121.223 0.043 0.000 2.393 27 L HA 0.462 4.801 4.340 -0.001 0.000 0.260 27 L C -0.029 176.884 176.870 0.071 0.000 1.002 27 L CA -1.034 53.835 54.840 0.048 0.000 0.818 27 L CB 2.207 44.295 42.059 0.048 0.000 1.369 27 L HN 0.555 nan 8.230 nan 0.000 0.412 28 N N 2.431 121.161 118.700 0.050 0.000 2.422 28 N HA 0.487 5.227 4.740 -0.001 0.000 0.264 28 N C -1.161 174.427 175.510 0.130 0.000 1.063 28 N CA -0.508 52.576 53.050 0.056 0.000 0.959 28 N CB 1.177 39.509 38.487 -0.259 0.000 1.087 28 N HN 0.234 nan 8.380 nan 0.000 0.483 29 I N 3.015 123.688 120.570 0.172 0.000 2.436 29 I HA 0.210 4.380 4.170 -0.001 0.000 0.289 29 I C -0.104 176.032 176.117 0.033 0.000 1.010 29 I CA -0.852 60.516 61.300 0.114 0.000 1.098 29 I CB 1.474 39.538 38.000 0.107 0.000 1.266 29 I HN 0.412 nan 8.210 nan 0.000 0.434 30 L N 7.549 128.645 121.223 -0.212 0.000 2.513 30 L HA 0.136 4.475 4.340 -0.001 0.000 0.272 30 L C -0.156 176.562 176.870 -0.253 0.000 1.187 30 L CA 0.374 54.955 54.840 -0.433 0.000 0.895 30 L CB 0.666 42.080 42.059 -1.074 0.000 1.147 30 L HN 0.333 nan 8.230 nan 0.000 0.483 31 V N 5.167 124.981 119.914 -0.166 0.000 2.389 31 V HA 0.233 4.352 4.120 -0.001 0.000 0.264 31 V C -0.296 175.692 176.094 -0.176 0.000 1.049 31 V CA -0.251 61.944 62.300 -0.176 0.000 0.932 31 V CB 0.825 32.563 31.823 -0.141 0.000 1.011 31 V HN 0.766 nan 8.190 nan 0.000 0.475 32 D N 3.242 123.527 120.400 -0.192 0.000 2.421 32 D HA 0.230 4.870 4.640 -0.001 0.000 0.254 32 D C 1.076 177.314 176.300 -0.103 0.000 1.238 32 D CA -0.183 53.736 54.000 -0.135 0.000 0.919 32 D CB 1.802 42.526 40.800 -0.127 0.000 1.152 32 D HN 0.576 nan 8.370 nan 0.000 0.552 33 T N -0.222 114.285 114.554 -0.080 0.000 3.160 33 T HA 0.136 4.485 4.350 -0.001 0.000 0.257 33 T C 1.463 176.280 174.700 0.195 0.000 1.147 33 T CA 0.376 62.487 62.100 0.018 0.000 1.064 33 T CB 0.207 68.969 68.868 -0.176 0.000 0.949 33 T HN 0.293 nan 8.240 nan 0.000 0.526 34 G N 0.847 109.723 108.800 0.127 0.000 3.337 34 G HA2 0.464 4.423 3.960 -0.001 0.000 0.246 34 G HA3 0.464 4.423 3.960 -0.001 0.000 0.246 34 G C 0.230 175.228 174.900 0.164 0.000 1.131 34 G CA 0.079 45.304 45.100 0.209 0.000 0.773 34 G HN 0.763 nan 8.290 nan 0.000 0.544 35 S N -1.941 113.794 115.700 0.058 0.000 2.705 35 S HA 0.657 5.127 4.470 -0.001 0.000 0.280 35 S C -0.091 174.508 174.600 -0.001 0.000 1.174 35 S CA -0.338 57.872 58.200 0.017 0.000 0.823 35 S CB 1.806 65.040 63.200 0.057 0.000 1.162 35 S HN -0.047 nan 8.310 nan 0.000 0.487 36 S N 0.184 115.897 115.700 0.022 0.000 2.937 36 S HA 0.390 4.859 4.470 -0.001 0.000 0.252 36 S C -0.637 174.031 174.600 0.113 0.000 1.022 36 S CA -0.471 57.753 58.200 0.040 0.000 1.079 36 S CB -0.391 62.816 63.200 0.012 0.000 1.035 36 S HN 0.672 nan 8.310 nan 0.000 0.594 37 N N 1.192 119.986 118.700 0.157 0.000 2.405 37 N HA 0.474 5.214 4.740 -0.001 0.000 0.299 37 N C -1.333 174.312 175.510 0.224 0.000 1.075 37 N CA -0.460 52.721 53.050 0.219 0.000 0.884 37 N CB 1.088 39.770 38.487 0.325 0.000 1.194 37 N HN 0.283 nan 8.380 nan 0.000 0.491 38 F N 2.039 122.020 119.950 0.051 0.000 2.350 38 F HA 0.635 5.161 4.527 -0.001 0.000 0.365 38 F C -0.497 175.270 175.800 -0.054 0.000 1.122 38 F CA -0.690 57.298 58.000 -0.020 0.000 1.139 38 F CB 0.278 39.292 39.000 0.023 0.000 1.220 38 F HN 0.445 nan 8.300 nan 0.000 0.499 39 A N 6.461 129.051 122.820 -0.383 0.000 2.359 39 A HA 0.679 4.999 4.320 -0.001 0.000 0.303 39 A C -1.413 175.874 177.584 -0.495 0.000 1.066 39 A CA -0.567 51.123 52.037 -0.578 0.000 0.730 39 A CB 1.415 19.809 19.000 -1.011 0.000 1.211 39 A HN 0.874 nan 8.150 nan 0.000 0.439 40 V N 0.394 120.073 119.914 -0.393 0.000 2.656 40 V HA 0.902 5.021 4.120 -0.001 0.000 0.307 40 V C 0.456 176.595 176.094 0.075 0.000 1.051 40 V CA -0.216 62.001 62.300 -0.139 0.000 0.893 40 V CB 1.198 32.873 31.823 -0.246 0.000 0.999 40 V HN 1.640 nan 8.190 nan 0.000 0.426 41 G N 2.624 111.580 108.800 0.261 0.000 2.178 41 G HA2 0.459 4.419 3.960 -0.001 0.000 0.244 41 G HA3 0.459 4.419 3.960 -0.001 0.000 0.244 41 G C 0.554 175.569 174.900 0.192 0.000 1.213 41 G CA 0.290 45.521 45.100 0.218 0.000 0.912 41 G HN 2.051 nan 8.290 nan 0.000 0.474 42 A N 1.629 124.524 122.820 0.126 0.000 2.592 42 A HA 0.788 5.108 4.320 -0.001 0.000 0.290 42 A C 0.595 178.142 177.584 -0.061 0.000 0.998 42 A CA 0.738 52.864 52.037 0.148 0.000 0.983 42 A CB 0.164 19.217 19.000 0.088 0.000 1.240 42 A HN 2.027 nan 8.150 nan 0.000 0.535 43 A N -0.052 122.514 122.820 -0.424 0.000 2.604 43 A HA 0.738 5.057 4.320 -0.001 0.000 0.295 43 A C -3.330 173.645 177.584 -1.015 0.000 1.067 43 A CA -1.294 50.309 52.037 -0.724 0.000 0.683 43 A CB 0.522 19.357 19.000 -0.275 0.000 1.281 43 A HN 0.011 nan 8.150 nan 0.000 0.407 44 P HA 0.179 nan 4.420 nan 0.000 0.264 44 P C -0.753 176.388 177.300 -0.265 0.000 1.179 44 P CA 0.739 63.508 63.100 -0.552 0.000 0.763 44 P CB 0.157 31.696 31.700 -0.269 0.000 0.806 45 H N 2.860 121.749 119.070 -0.301 0.000 3.038 45 H HA 0.193 4.748 4.556 -0.001 0.000 0.362 45 H C -2.110 173.056 175.328 -0.270 0.000 1.167 45 H CA -1.825 54.055 56.048 -0.280 0.000 1.197 45 H CB 2.108 31.671 29.762 -0.330 0.000 1.840 45 H HN 0.147 nan 8.280 nan 0.000 0.540 46 P HA -0.099 nan 4.420 nan 0.000 0.217 46 P C 0.955 178.244 177.300 -0.019 0.000 1.148 46 P CA 1.462 64.367 63.100 -0.324 0.000 0.828 46 P CB -0.023 31.337 31.700 -0.567 0.000 0.783 47 F N -2.073 117.918 119.950 0.069 0.000 2.765 47 F HA 0.173 4.699 4.527 -0.001 0.000 0.302 47 F C 0.880 176.438 175.800 -0.403 0.000 1.111 47 F CA -0.571 57.355 58.000 -0.123 0.000 1.359 47 F CB 0.159 39.162 39.000 0.003 0.000 1.097 47 F HN -0.218 nan 8.300 nan 0.000 0.577 48 L N 0.835 121.916 121.223 -0.237 0.000 2.296 48 L HA 0.301 4.641 4.340 -0.001 0.000 0.286 48 L C 0.719 177.414 176.870 -0.291 0.000 1.023 48 L CA -0.614 54.018 54.840 -0.347 0.000 0.812 48 L CB 1.097 42.944 42.059 -0.353 0.000 1.223 48 L HN 0.104 nan 8.230 nan 0.000 0.421 49 H N 3.202 122.260 119.070 -0.020 0.000 2.575 49 H HA 0.175 4.730 4.556 -0.001 0.000 0.267 49 H C 0.133 175.465 175.328 0.007 0.000 0.966 49 H CA 0.183 56.232 56.048 0.002 0.000 1.165 49 H CB 0.501 30.253 29.762 -0.018 0.000 1.433 49 H HN 0.571 nan 8.280 nan 0.000 0.544 50 R N -0.471 120.078 120.500 0.081 0.000 2.734 50 R HA 0.444 4.784 4.340 -0.001 0.000 0.271 50 R C -1.690 174.666 176.300 0.093 0.000 1.021 50 R CA -0.991 55.126 56.100 0.028 0.000 0.893 50 R CB 1.877 32.164 30.300 -0.022 0.000 1.244 50 R HN 0.004 nan 8.270 nan 0.000 0.464 51 Y N -2.135 118.151 120.300 -0.023 0.000 2.689 51 Y HA 0.470 5.020 4.550 -0.001 0.000 0.333 51 Y C -1.725 174.219 175.900 0.074 0.000 1.208 51 Y CA -1.693 56.402 58.100 -0.008 0.000 1.055 51 Y CB 0.713 39.141 38.460 -0.054 0.000 1.304 51 Y HN 0.590 nan 8.280 nan 0.000 0.455 52 Y N 3.083 123.449 120.300 0.111 0.000 2.480 52 Y HA 0.333 4.883 4.550 -0.001 0.000 0.341 52 Y C -0.578 175.347 175.900 0.042 0.000 1.031 52 Y CA -0.852 57.259 58.100 0.019 0.000 1.295 52 Y CB 0.701 39.167 38.460 0.010 0.000 1.162 52 Y HN 0.659 nan 8.280 nan 0.000 0.523 53 Q N 7.342 127.063 119.800 -0.132 0.000 2.465 53 Q HA 0.271 4.611 4.340 -0.001 0.000 0.237 53 Q C 0.893 176.621 176.000 -0.453 0.000 1.051 53 Q CA -0.424 55.219 55.803 -0.266 0.000 0.874 53 Q CB 1.044 29.661 28.738 -0.201 0.000 1.207 53 Q HN 0.800 nan 8.270 nan 0.000 0.508 54 R N 1.237 121.267 120.500 -0.783 0.000 2.120 54 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 54 R C 2.142 178.146 176.300 -0.494 0.000 1.123 54 R CA 1.302 56.824 56.100 -0.965 0.000 0.975 54 R CB 0.123 29.569 30.300 -1.424 0.000 0.866 54 R HN 0.597 nan 8.270 nan 0.000 0.446 55 Q N 1.063 120.672 119.800 -0.319 0.000 2.364 55 Q HA -0.120 4.220 4.340 -0.001 0.000 0.207 55 Q C 1.436 177.392 176.000 -0.072 0.000 0.970 55 Q CA 1.405 57.123 55.803 -0.143 0.000 0.888 55 Q CB -0.018 28.660 28.738 -0.101 0.000 0.951 55 Q HN 0.427 nan 8.270 nan 0.000 0.469 56 L N 0.895 122.069 121.223 -0.082 0.000 2.592 56 L HA 0.227 4.567 4.340 -0.001 0.000 0.227 56 L C 0.833 177.716 176.870 0.023 0.000 1.127 56 L CA -0.139 54.686 54.840 -0.026 0.000 0.884 56 L CB 0.391 42.429 42.059 -0.036 0.000 1.065 56 L HN -0.002 nan 8.230 nan 0.000 0.457 57 S N -0.536 115.192 115.700 0.047 0.000 2.438 57 S HA 0.161 4.630 4.470 -0.001 0.000 0.316 57 S C 1.244 175.931 174.600 0.146 0.000 1.084 57 S CA -0.467 57.811 58.200 0.130 0.000 1.107 57 S CB 1.220 64.564 63.200 0.241 0.000 0.981 57 S HN 0.315 nan 8.310 nan 0.000 0.466 58 S N 3.109 118.876 115.700 0.112 0.000 2.474 58 S HA -0.099 4.370 4.470 -0.001 0.000 0.235 58 S C 1.413 176.079 174.600 0.112 0.000 0.997 58 S CA 1.267 59.526 58.200 0.098 0.000 0.949 58 S CB -0.706 62.534 63.200 0.067 0.000 0.766 58 S HN 0.851 nan 8.310 nan 0.000 0.517 59 T N -2.681 111.956 114.554 0.139 0.000 3.069 59 T HA 0.236 4.586 4.350 -0.001 0.000 0.252 59 T C 0.228 175.024 174.700 0.161 0.000 1.053 59 T CA -0.629 61.545 62.100 0.123 0.000 0.964 59 T CB -0.670 68.261 68.868 0.105 0.000 1.005 59 T HN 0.415 nan 8.240 nan 0.000 0.532 60 Y N 3.430 123.793 120.300 0.106 0.000 2.620 60 Y HA 0.373 4.922 4.550 -0.001 0.000 0.330 60 Y C 0.118 176.068 175.900 0.083 0.000 1.186 60 Y CA -0.852 57.322 58.100 0.123 0.000 1.467 60 Y CB 0.362 38.886 38.460 0.106 0.000 1.262 60 Y HN 0.073 nan 8.280 nan 0.000 0.550 61 R N 4.631 124.675 120.500 -0.759 0.000 2.561 61 R HA 0.203 4.542 4.340 -0.001 0.000 0.297 61 R C -1.602 174.152 176.300 -0.910 0.000 0.969 61 R CA -1.113 54.575 56.100 -0.687 0.000 0.879 61 R CB 1.451 31.594 30.300 -0.261 0.000 1.178 61 R HN 0.620 nan 8.270 nan 0.000 0.445 62 D N 3.016 123.028 120.400 -0.647 0.000 2.280 62 D HA 0.120 4.760 4.640 -0.001 0.000 0.243 62 D C 0.597 176.837 176.300 -0.100 0.000 1.129 62 D CA -0.282 53.552 54.000 -0.277 0.000 0.848 62 D CB 1.290 42.078 40.800 -0.021 0.000 1.107 62 D HN 0.466 nan 8.370 nan 0.000 0.471 63 L N 3.431 124.641 121.223 -0.022 0.000 2.554 63 L HA 0.168 4.508 4.340 -0.001 0.000 0.226 63 L C 0.927 177.815 176.870 0.030 0.000 1.137 63 L CA -0.019 54.827 54.840 0.009 0.000 0.863 63 L CB -0.183 41.898 42.059 0.037 0.000 0.985 63 L HN 0.488 nan 8.230 nan 0.000 0.451 64 R N 0.488 121.016 120.500 0.046 0.000 3.333 64 R HA -0.198 4.141 4.340 -0.001 0.000 0.256 64 R C -0.116 176.211 176.300 0.046 0.000 1.010 64 R CA 0.615 56.743 56.100 0.047 0.000 0.680 64 R CB -1.680 28.638 30.300 0.031 0.000 1.102 64 R HN 0.242 nan 8.270 nan 0.000 0.440 65 K N -0.227 120.209 120.400 0.060 0.000 2.550 65 K HA 0.442 4.762 4.320 -0.001 0.000 0.252 65 K C -0.103 176.542 176.600 0.075 0.000 0.943 65 K CA -0.137 56.184 56.287 0.057 0.000 0.806 65 K CB 1.856 34.389 32.500 0.054 0.000 1.289 65 K HN 0.169 nan 8.250 nan 0.000 0.435 66 G N 1.212 110.051 108.800 0.065 0.000 2.504 66 G HA2 0.552 4.511 3.960 -0.001 0.000 0.288 66 G HA3 0.552 4.511 3.960 -0.001 0.000 0.288 66 G C -0.820 174.131 174.900 0.084 0.000 1.182 66 G CA -0.552 44.595 45.100 0.079 0.000 0.894 66 G HN 0.351 nan 8.290 nan 0.000 0.521 67 V N -0.707 119.269 119.914 0.104 0.000 2.709 67 V HA 0.543 4.663 4.120 -0.001 0.000 0.308 67 V C -1.269 174.839 176.094 0.023 0.000 1.062 67 V CA -1.115 61.214 62.300 0.049 0.000 0.901 67 V CB 1.466 33.319 31.823 0.049 0.000 1.003 67 V HN 0.759 nan 8.190 nan 0.000 0.425 68 Y N 3.720 123.886 120.300 -0.224 0.000 2.326 68 Y HA 0.716 5.266 4.550 -0.001 0.000 0.329 68 Y C -0.522 175.122 175.900 -0.427 0.000 0.973 68 Y CA -1.079 56.854 58.100 -0.279 0.000 1.162 68 Y CB 2.129 40.499 38.460 -0.151 0.000 1.147 68 Y HN 0.663 nan 8.280 nan 0.000 0.456 69 V N 8.541 127.898 119.914 -0.929 0.000 2.276 69 V HA 0.574 4.694 4.120 -0.001 0.000 0.268 69 V C -2.854 172.786 176.094 -0.755 0.000 1.032 69 V CA -2.362 59.374 62.300 -0.940 0.000 0.810 69 V CB 0.811 31.972 31.823 -1.104 0.000 1.060 69 V HN 0.602 nan 8.190 nan 0.000 0.446 70 P HA 0.356 nan 4.420 nan 0.000 0.275 70 P C -1.402 175.782 177.300 -0.194 0.000 1.227 70 P CA 0.375 63.145 63.100 -0.550 0.000 0.781 70 P CB 0.705 32.061 31.700 -0.573 0.000 0.906 71 Y N -1.948 118.257 120.300 -0.158 0.000 2.715 71 Y HA 0.508 5.057 4.550 -0.001 0.000 0.331 71 Y C 1.712 177.597 175.900 -0.025 0.000 1.197 71 Y CA -0.736 57.322 58.100 -0.070 0.000 1.079 71 Y CB -0.559 37.892 38.460 -0.015 0.000 1.298 71 Y HN 0.340 nan 8.280 nan 0.000 0.477 72 T N -2.102 112.538 114.554 0.144 0.000 2.708 72 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 72 T C 1.019 175.722 174.700 0.005 0.000 1.037 72 T CA 2.137 64.269 62.100 0.052 0.000 1.146 72 T CB -0.580 68.338 68.868 0.083 0.000 0.865 72 T HN 0.750 nan 8.240 nan 0.000 0.435 73 Q N 1.123 121.001 119.800 0.130 0.000 2.378 73 Q HA 0.479 4.818 4.340 -0.001 0.000 0.205 73 Q C 1.302 177.245 176.000 -0.094 0.000 0.954 73 Q CA 0.593 56.467 55.803 0.118 0.000 0.901 73 Q CB 0.146 29.080 28.738 0.327 0.000 0.981 73 Q HN 0.765 nan 8.270 nan 0.000 0.483 74 G N 0.070 108.449 108.800 -0.702 0.000 2.393 74 G HA2 0.391 4.351 3.960 -0.001 0.000 0.264 74 G HA3 0.391 4.351 3.960 -0.001 0.000 0.264 74 G C -1.778 172.358 174.900 -1.272 0.000 1.221 74 G CA -0.760 43.878 45.100 -0.770 0.000 0.912 74 G HN 0.062 nan 8.290 nan 0.000 0.483 75 K N -0.885 119.148 120.400 -0.612 0.000 2.610 75 K HA 0.528 4.847 4.320 -0.001 0.000 0.278 75 K C -1.527 175.146 176.600 0.120 0.000 0.964 75 K CA -1.031 55.088 56.287 -0.280 0.000 0.859 75 K CB 2.103 34.491 32.500 -0.188 0.000 1.434 75 K HN 1.156 nan 8.250 nan 0.000 0.410 76 W N 0.844 122.108 121.300 -0.060 0.000 3.033 76 W HA 0.704 5.363 4.660 -0.001 0.000 0.336 76 W C -1.627 174.879 176.519 -0.022 0.000 1.173 76 W CA -0.596 56.644 57.345 -0.175 0.000 1.185 76 W CB 1.691 30.753 29.460 -0.662 0.000 1.425 76 W HN 0.832 nan 8.180 nan 0.000 0.536 77 E N 0.864 121.308 120.200 0.407 0.000 2.331 77 E HA 0.617 4.967 4.350 -0.001 0.000 0.275 77 E C -0.809 176.024 176.600 0.388 0.000 0.895 77 E CA -0.522 56.071 56.400 0.321 0.000 0.753 77 E CB 2.581 32.426 29.700 0.242 0.000 1.216 77 E HN 0.833 nan 8.360 nan 0.000 0.434 78 G N 2.044 111.049 108.800 0.342 0.000 2.619 78 G HA2 0.379 4.338 3.960 -0.001 0.000 0.305 78 G HA3 0.379 4.338 3.960 -0.001 0.000 0.305 78 G C -1.488 173.536 174.900 0.207 0.000 1.330 78 G CA -0.696 44.573 45.100 0.283 0.000 0.789 78 G HN 0.449 nan 8.290 nan 0.000 0.487 79 E N 0.019 120.326 120.200 0.178 0.000 2.187 79 E HA 0.469 4.819 4.350 -0.001 0.000 0.268 79 E C -0.545 176.166 176.600 0.186 0.000 0.896 79 E CA -0.576 55.917 56.400 0.155 0.000 0.766 79 E CB 2.618 32.394 29.700 0.126 0.000 1.142 79 E HN 0.280 nan 8.360 nan 0.000 0.408 80 L N 2.095 123.421 121.223 0.171 0.000 2.395 80 L HA 0.643 4.982 4.340 -0.001 0.000 0.269 80 L C 0.714 177.690 176.870 0.177 0.000 1.133 80 L CA -0.049 54.894 54.840 0.171 0.000 0.812 80 L CB 0.846 42.986 42.059 0.135 0.000 1.125 80 L HN 0.726 nan 8.230 nan 0.000 0.452 81 G N 0.432 109.346 108.800 0.189 0.000 2.548 81 G HA2 0.576 4.536 3.960 -0.001 0.000 0.301 81 G HA3 0.576 4.536 3.960 -0.001 0.000 0.301 81 G C -1.258 173.725 174.900 0.139 0.000 1.349 81 G CA -0.068 45.114 45.100 0.137 0.000 0.792 81 G HN 0.597 nan 8.290 nan 0.000 0.481 82 T N -2.086 112.506 114.554 0.063 0.000 2.901 82 T HA 0.790 5.140 4.350 -0.001 0.000 0.293 82 T C -1.500 173.299 174.700 0.165 0.000 1.084 82 T CA -0.620 61.549 62.100 0.114 0.000 1.008 82 T CB 2.955 71.853 68.868 0.050 0.000 1.170 82 T HN 0.675 nan 8.240 nan 0.000 0.509 83 D N -0.301 120.214 120.400 0.191 0.000 2.692 83 D HA 0.322 4.961 4.640 -0.001 0.000 0.290 83 D C -0.925 175.466 176.300 0.152 0.000 1.281 83 D CA -0.646 53.476 54.000 0.204 0.000 0.804 83 D CB 1.811 42.798 40.800 0.310 0.000 1.331 83 D HN 0.687 nan 8.370 nan 0.000 0.432 84 L N 0.950 122.251 121.223 0.129 0.000 2.380 84 L HA 0.470 4.810 4.340 -0.001 0.000 0.273 84 L C -0.115 176.822 176.870 0.111 0.000 1.138 84 L CA -0.440 54.460 54.840 0.100 0.000 0.832 84 L CB 0.970 43.076 42.059 0.077 0.000 1.124 84 L HN 0.076 nan 8.230 nan 0.000 0.454 85 V N 1.928 121.915 119.914 0.122 0.000 2.709 85 V HA 0.582 4.702 4.120 -0.001 0.000 0.308 85 V C -0.195 175.968 176.094 0.116 0.000 1.062 85 V CA -0.463 61.923 62.300 0.143 0.000 0.901 85 V CB 2.151 34.129 31.823 0.258 0.000 1.003 85 V HN 0.940 nan 8.190 nan 0.000 0.425 86 S N 4.180 119.922 115.700 0.070 0.000 2.661 86 S HA 0.832 5.301 4.470 -0.001 0.000 0.285 86 S C -1.146 173.463 174.600 0.015 0.000 1.138 86 S CA -0.777 57.454 58.200 0.052 0.000 0.855 86 S CB 2.140 65.357 63.200 0.028 0.000 1.136 86 S HN 0.510 nan 8.310 nan 0.000 0.484 87 I N 1.970 122.549 120.570 0.015 0.000 2.466 87 I HA 0.347 4.517 4.170 -0.001 0.000 0.279 87 I C -2.104 174.002 176.117 -0.019 0.000 1.033 87 I CA -2.346 58.952 61.300 -0.003 0.000 1.123 87 I CB 2.296 40.301 38.000 0.008 0.000 1.237 87 I HN 0.469 nan 8.210 nan 0.000 0.460 88 P HA -0.171 nan 4.420 nan 0.000 0.216 88 P C 0.348 177.448 177.300 -0.334 0.000 1.153 88 P CA 1.502 64.472 63.100 -0.216 0.000 0.858 88 P CB 0.055 31.572 31.700 -0.306 0.000 0.789 89 H N -0.591 118.507 119.070 0.046 0.000 2.588 89 H HA 0.540 5.095 4.556 -0.001 0.000 0.223 89 H C 0.962 176.326 175.328 0.059 0.000 1.804 89 H CA 0.050 56.130 56.048 0.053 0.000 1.269 89 H CB -0.281 29.511 29.762 0.050 0.000 1.670 89 H HN 0.115 nan 8.280 nan 0.000 0.539 90 G N 1.130 109.992 108.800 0.102 0.000 2.911 90 G HA2 0.170 4.129 3.960 -0.001 0.000 0.299 90 G HA3 0.170 4.129 3.960 -0.001 0.000 0.299 90 G C -2.034 172.928 174.900 0.103 0.000 1.283 90 G CA -0.916 44.242 45.100 0.097 0.000 0.805 90 G HN -0.019 nan 8.290 nan 0.000 0.548 91 P HA 0.022 nan 4.420 nan 0.000 0.249 91 P C 0.354 177.700 177.300 0.077 0.000 1.241 91 P CA 0.469 63.632 63.100 0.105 0.000 0.781 91 P CB -0.029 31.722 31.700 0.085 0.000 1.088 92 N N -0.388 118.345 118.700 0.055 0.000 2.780 92 N HA -0.103 4.637 4.740 -0.001 0.000 0.248 92 N C -0.762 174.765 175.510 0.029 0.000 1.102 92 N CA 0.226 53.299 53.050 0.038 0.000 0.697 92 N CB -1.067 37.446 38.487 0.044 0.000 1.028 92 N HN 0.094 nan 8.380 nan 0.000 0.554 93 V N -3.110 116.818 119.914 0.024 0.000 3.049 93 V HA 0.767 4.887 4.120 -0.001 0.000 0.309 93 V C 0.102 176.201 176.094 0.008 0.000 1.148 93 V CA -0.564 61.743 62.300 0.010 0.000 0.990 93 V CB 2.011 33.831 31.823 -0.004 0.000 1.039 93 V HN 0.026 nan 8.190 nan 0.000 0.430 94 T N 2.887 117.442 114.554 0.003 0.000 2.829 94 T HA 0.779 5.128 4.350 -0.001 0.000 0.280 94 T C -0.311 174.380 174.700 -0.015 0.000 0.999 94 T CA -0.314 61.792 62.100 0.010 0.000 0.983 94 T CB 1.437 70.316 68.868 0.019 0.000 0.968 94 T HN 1.532 nan 8.240 nan 0.000 0.446 95 V N 1.294 121.197 119.914 -0.019 0.000 2.962 95 V HA 0.716 4.836 4.120 -0.001 0.000 0.313 95 V C -0.433 175.649 176.094 -0.020 0.000 1.099 95 V CA -1.552 60.706 62.300 -0.071 0.000 0.971 95 V CB 1.946 33.641 31.823 -0.213 0.000 1.028 95 V HN 0.815 nan 8.190 nan 0.000 0.430 96 R N 1.938 122.420 120.500 -0.029 0.000 2.216 96 R HA 0.765 5.105 4.340 -0.001 0.000 0.332 96 R C -0.225 176.080 176.300 0.009 0.000 1.056 96 R CA 0.411 56.520 56.100 0.014 0.000 0.901 96 R CB 0.798 31.103 30.300 0.008 0.000 1.039 96 R HN 1.236 nan 8.270 nan 0.000 0.456 97 A N 4.086 126.962 122.820 0.092 0.000 2.423 97 A HA 0.422 4.742 4.320 -0.001 0.000 0.304 97 A C -1.011 176.697 177.584 0.206 0.000 1.104 97 A CA -1.067 51.052 52.037 0.137 0.000 0.757 97 A CB 1.241 20.393 19.000 0.255 0.000 1.313 97 A HN 0.763 nan 8.150 nan 0.000 0.423 98 N N 0.576 119.396 118.700 0.200 0.000 2.454 98 N HA 0.298 5.038 4.740 -0.001 0.000 0.260 98 N C -0.844 174.847 175.510 0.300 0.000 1.218 98 N CA 0.761 53.938 53.050 0.212 0.000 0.904 98 N CB 0.369 38.961 38.487 0.175 0.000 1.065 98 N HN 0.508 nan 8.380 nan 0.000 0.462 99 I N 0.862 121.562 120.570 0.217 0.000 2.478 99 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 99 I C -0.177 176.001 176.117 0.101 0.000 1.042 99 I CA -1.069 60.283 61.300 0.086 0.000 1.067 99 I CB 1.875 39.889 38.000 0.024 0.000 1.233 99 I HN 0.351 nan 8.210 nan 0.000 0.431 100 A N 5.143 127.978 122.820 0.025 0.000 2.310 100 A HA 0.706 5.025 4.320 -0.001 0.000 0.300 100 A C 0.403 177.986 177.584 -0.002 0.000 1.269 100 A CA -0.361 51.729 52.037 0.088 0.000 0.909 100 A CB 0.230 19.331 19.000 0.168 0.000 1.144 100 A HN 0.816 nan 8.150 nan 0.000 0.540 101 A N 4.141 127.033 122.820 0.119 0.000 2.376 101 A HA 0.527 4.846 4.320 -0.001 0.000 0.298 101 A C 0.099 177.739 177.584 0.094 0.000 1.271 101 A CA -0.315 51.798 52.037 0.127 0.000 0.926 101 A CB -0.473 18.608 19.000 0.136 0.000 1.141 101 A HN 0.766 nan 8.150 nan 0.000 0.539 102 I N 3.397 123.994 120.570 0.044 0.000 2.452 102 I HA 0.091 4.261 4.170 -0.001 0.000 0.287 102 I C 1.513 177.702 176.117 0.121 0.000 1.079 102 I CA 0.323 61.673 61.300 0.083 0.000 1.387 102 I CB 1.076 39.071 38.000 -0.009 0.000 1.404 102 I HN 0.822 nan 8.210 nan 0.000 0.522 103 T N 0.961 115.592 114.554 0.128 0.000 2.971 103 T HA 0.311 4.660 4.350 -0.001 0.000 0.252 103 T C 0.468 175.224 174.700 0.093 0.000 1.022 103 T CA -0.139 62.005 62.100 0.074 0.000 0.980 103 T CB 0.279 69.175 68.868 0.048 0.000 1.044 103 T HN 0.550 nan 8.240 nan 0.000 0.501 104 E N 0.963 121.250 120.200 0.146 0.000 2.356 104 E HA 0.620 4.969 4.350 -0.001 0.000 0.275 104 E C -1.387 175.337 176.600 0.207 0.000 0.904 104 E CA -0.861 55.630 56.400 0.152 0.000 0.757 104 E CB 2.481 32.240 29.700 0.097 0.000 1.232 104 E HN 0.391 nan 8.360 nan 0.000 0.442 105 S N 0.987 116.823 115.700 0.227 0.000 2.588 105 S HA 0.615 5.085 4.470 -0.001 0.000 0.269 105 S C -1.695 173.041 174.600 0.228 0.000 1.157 105 S CA -1.031 57.304 58.200 0.225 0.000 0.824 105 S CB 2.192 65.502 63.200 0.183 0.000 1.126 105 S HN 0.481 nan 8.310 nan 0.000 0.464 106 D N 0.025 120.545 120.400 0.202 0.000 2.855 106 D HA 0.461 5.100 4.640 -0.001 0.000 0.241 106 D C -0.975 175.441 176.300 0.193 0.000 1.277 106 D CA -0.432 53.669 54.000 0.167 0.000 0.918 106 D CB 1.013 41.862 40.800 0.081 0.000 1.462 106 D HN 0.730 nan 8.370 nan 0.000 0.559 107 K N 2.026 122.568 120.400 0.238 0.000 3.069 107 K HA -0.258 4.061 4.320 -0.001 0.000 0.267 107 K C 0.072 176.885 176.600 0.355 0.000 1.082 107 K CA 0.660 57.100 56.287 0.255 0.000 0.782 107 K CB -1.318 31.283 32.500 0.168 0.000 1.230 107 K HN 0.453 nan 8.250 nan 0.000 0.488 108 F N 0.140 120.193 119.950 0.171 0.000 2.387 108 F HA 0.273 4.800 4.527 -0.001 0.000 0.278 108 F C 0.574 176.360 175.800 -0.023 0.000 1.010 108 F CA 0.007 58.073 58.000 0.111 0.000 1.236 108 F CB 0.382 39.341 39.000 -0.068 0.000 1.137 108 F HN -0.061 nan 8.300 nan 0.000 0.604 109 F N 2.469 122.413 119.950 -0.011 0.000 2.495 109 F HA 0.277 4.804 4.527 -0.001 0.000 0.365 109 F C 0.006 175.728 175.800 -0.130 0.000 1.090 109 F CA -0.248 57.545 58.000 -0.344 0.000 1.235 109 F CB 0.280 39.052 39.000 -0.379 0.000 1.119 109 F HN -0.230 nan 8.300 nan 0.000 0.562 110 I N 3.166 123.559 120.570 -0.296 0.000 2.336 110 I HA 0.112 4.281 4.170 -0.001 0.000 0.292 110 I C 0.244 176.046 176.117 -0.525 0.000 0.991 110 I CA -0.532 60.586 61.300 -0.303 0.000 1.227 110 I CB 1.091 38.920 38.000 -0.285 0.000 1.366 110 I HN 0.599 nan 8.210 nan 0.000 0.466 111 N N 4.779 122.906 118.700 -0.955 0.000 2.411 111 N HA 0.031 4.770 4.740 -0.001 0.000 0.265 111 N C 1.040 176.240 175.510 -0.516 0.000 1.266 111 N CA 0.944 53.303 53.050 -1.151 0.000 0.889 111 N CB 0.369 37.992 38.487 -1.440 0.000 1.069 111 N HN 1.005 nan 8.380 nan 0.000 0.476 112 G N 1.743 110.334 108.800 -0.349 0.000 2.159 112 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.256 112 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.256 112 G C 0.909 175.695 174.900 -0.189 0.000 0.977 112 G CA 0.604 45.586 45.100 -0.196 0.000 0.652 112 G HN 0.743 nan 8.290 nan 0.000 0.531 113 S N -0.032 115.480 115.700 -0.314 0.000 2.428 113 S HA 0.012 4.481 4.470 -0.001 0.000 0.230 113 S C 1.437 175.893 174.600 -0.240 0.000 1.014 113 S CA 1.379 59.395 58.200 -0.308 0.000 0.957 113 S CB -0.188 62.588 63.200 -0.708 0.000 0.784 113 S HN 1.624 nan 8.310 nan 0.000 0.499 114 N N 0.404 118.914 118.700 -0.316 0.000 2.878 114 N HA -0.116 4.624 4.740 -0.001 0.000 0.247 114 N C -0.414 174.809 175.510 -0.479 0.000 1.021 114 N CA 1.461 54.327 53.050 -0.306 0.000 0.873 114 N CB -1.867 36.507 38.487 -0.188 0.000 1.128 114 N HN 0.891 nan 8.380 nan 0.000 0.571 115 W N -0.718 120.361 121.300 -0.369 0.000 2.706 115 W HA 0.716 5.376 4.660 -0.001 0.000 0.346 115 W C 0.089 176.544 176.519 -0.107 0.000 1.071 115 W CA -0.626 56.536 57.345 -0.305 0.000 1.206 115 W CB 0.598 29.937 29.460 -0.202 0.000 1.413 115 W HN -0.070 nan 8.180 nan 0.000 0.542 116 E N 1.096 121.493 120.200 0.328 0.000 2.641 116 E HA 0.357 4.707 4.350 -0.001 0.000 0.224 116 E C 0.475 177.343 176.600 0.447 0.000 0.951 116 E CA 0.020 56.538 56.400 0.197 0.000 1.102 116 E CB 1.511 31.229 29.700 0.030 0.000 1.091 116 E HN 0.673 nan 8.360 nan 0.000 0.507 117 G N 0.214 109.344 108.800 0.550 0.000 2.548 117 G HA2 0.574 4.534 3.960 -0.001 0.000 0.301 117 G HA3 0.574 4.534 3.960 -0.001 0.000 0.301 117 G C -1.843 173.137 174.900 0.135 0.000 1.349 117 G CA -0.713 44.591 45.100 0.340 0.000 0.792 117 G HN 0.058 nan 8.290 nan 0.000 0.481 118 I N -0.413 120.163 120.570 0.009 0.000 2.607 118 I HA 0.657 4.826 4.170 -0.001 0.000 0.290 118 I C -1.708 174.438 176.117 0.048 0.000 1.129 118 I CA -1.159 60.080 61.300 -0.101 0.000 1.042 118 I CB 2.045 39.986 38.000 -0.097 0.000 1.242 118 I HN 0.497 nan 8.210 nan 0.000 0.421 119 L N 8.055 129.268 121.223 -0.017 0.000 2.297 119 L HA 0.642 4.981 4.340 -0.001 0.000 0.277 119 L C 0.076 176.893 176.870 -0.089 0.000 1.040 119 L CA -0.049 54.769 54.840 -0.037 0.000 0.867 119 L CB 0.871 42.772 42.059 -0.264 0.000 1.244 119 L HN 0.655 nan 8.230 nan 0.000 0.433 120 G N 5.167 113.968 108.800 0.003 0.000 2.372 120 G HA2 0.353 4.312 3.960 -0.001 0.000 0.286 120 G HA3 0.353 4.312 3.960 -0.001 0.000 0.286 120 G C 0.460 175.336 174.900 -0.041 0.000 1.153 120 G CA -0.368 44.727 45.100 -0.008 0.000 0.985 120 G HN 0.732 nan 8.290 nan 0.000 0.429 121 L N 1.979 123.133 121.223 -0.114 0.000 2.607 121 L HA 0.258 4.598 4.340 -0.001 0.000 0.228 121 L C 1.865 178.717 176.870 -0.031 0.000 1.123 121 L CA -0.150 54.579 54.840 -0.185 0.000 0.890 121 L CB -0.030 41.701 42.059 -0.546 0.000 1.103 121 L HN 0.589 nan 8.230 nan 0.000 0.468 122 A N -0.910 121.882 122.820 -0.046 0.000 2.275 122 A HA 0.418 4.738 4.320 -0.001 0.000 0.282 122 A C -0.677 176.710 177.584 -0.329 0.000 1.275 122 A CA -0.153 51.716 52.037 -0.279 0.000 0.842 122 A CB 0.059 18.945 19.000 -0.190 0.000 1.280 122 A HN 0.082 nan 8.150 nan 0.000 0.508 123 Y N -1.776 118.404 120.300 -0.199 0.000 2.326 123 Y HA 0.427 4.977 4.550 -0.001 0.000 0.324 123 Y C 1.679 177.559 175.900 -0.034 0.000 1.291 123 Y CA 0.263 58.316 58.100 -0.078 0.000 1.348 123 Y CB 0.889 39.306 38.460 -0.073 0.000 1.294 123 Y HN 0.669 nan 8.280 nan 0.000 0.525 124 A N 0.488 123.426 122.820 0.195 0.000 1.986 124 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 124 A C 2.012 179.651 177.584 0.091 0.000 1.171 124 A CA 2.037 54.145 52.037 0.118 0.000 0.640 124 A CB -0.809 18.257 19.000 0.110 0.000 0.811 124 A HN 0.968 nan 8.150 nan 0.000 0.451 125 E N -0.018 120.246 120.200 0.106 0.000 2.147 125 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 125 E C 1.531 178.171 176.600 0.067 0.000 1.005 125 E CA 1.683 58.135 56.400 0.087 0.000 0.810 125 E CB -0.263 29.507 29.700 0.116 0.000 0.736 125 E HN 0.857 nan 8.360 nan 0.000 0.460 126 I N -2.527 118.054 120.570 0.018 0.000 3.904 126 I HA 0.384 4.554 4.170 -0.001 0.000 0.333 126 I C 0.441 176.544 176.117 -0.024 0.000 1.361 126 I CA -0.568 60.700 61.300 -0.053 0.000 1.116 126 I CB 0.420 38.241 38.000 -0.299 0.000 1.028 126 I HN -0.110 nan 8.210 nan 0.000 0.398 127 A N 2.117 124.951 122.820 0.022 0.000 2.462 127 A HA 0.510 4.829 4.320 -0.001 0.000 0.243 127 A C 0.147 177.756 177.584 0.041 0.000 1.076 127 A CA -0.197 51.871 52.037 0.052 0.000 0.773 127 A CB 0.311 19.356 19.000 0.075 0.000 1.010 127 A HN 0.378 nan 8.150 nan 0.000 0.493 128 R N 2.590 123.120 120.500 0.050 0.000 2.532 128 R HA 0.374 4.713 4.340 -0.001 0.000 0.295 128 R C -2.212 174.117 176.300 0.048 0.000 0.968 128 R CA -2.342 53.764 56.100 0.010 0.000 0.916 128 R CB 0.898 31.148 30.300 -0.083 0.000 1.124 128 R HN 0.532 nan 8.270 nan 0.000 0.463 129 P HA -0.046 nan 4.420 nan 0.000 0.231 129 P C -0.330 176.977 177.300 0.013 0.000 1.168 129 P CA 1.005 64.108 63.100 0.004 0.000 0.779 129 P CB 0.492 32.203 31.700 0.019 0.000 0.844 130 D N -1.127 119.290 120.400 0.029 0.000 2.713 130 D HA -0.034 4.605 4.640 -0.001 0.000 0.306 130 D C -0.322 176.002 176.300 0.041 0.000 1.299 130 D CA -0.398 53.620 54.000 0.030 0.000 0.823 130 D CB -0.033 40.782 40.800 0.026 0.000 1.353 130 D HN -0.227 nan 8.370 nan 0.000 0.447 131 D N -0.720 119.704 120.400 0.039 0.000 2.392 131 D HA -0.127 4.513 4.640 -0.001 0.000 0.228 131 D C 1.374 177.703 176.300 0.048 0.000 1.003 131 D CA 1.021 55.049 54.000 0.047 0.000 0.917 131 D CB -0.385 40.441 40.800 0.043 0.000 0.890 131 D HN 0.286 nan 8.370 nan 0.000 0.532 132 S N -0.579 115.147 115.700 0.042 0.000 2.522 132 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 132 S C 0.873 175.502 174.600 0.049 0.000 0.986 132 S CA -0.505 57.719 58.200 0.040 0.000 0.929 132 S CB -0.484 62.736 63.200 0.033 0.000 0.769 132 S HN 0.223 nan 8.310 nan 0.000 0.529 133 L N 3.083 124.343 121.223 0.061 0.000 2.312 133 L HA 0.384 4.723 4.340 -0.001 0.000 0.287 133 L C 0.136 177.057 176.870 0.084 0.000 1.091 133 L CA -0.217 54.669 54.840 0.077 0.000 0.846 133 L CB 0.278 42.393 42.059 0.094 0.000 1.219 133 L HN 0.240 nan 8.230 nan 0.000 0.439 134 E N 6.395 126.638 120.200 0.073 0.000 2.417 134 E HA 0.100 4.450 4.350 -0.001 0.000 0.261 134 E C -2.154 174.501 176.600 0.091 0.000 1.000 134 E CA -1.424 55.017 56.400 0.068 0.000 0.919 134 E CB 0.616 30.339 29.700 0.038 0.000 0.955 134 E HN 0.426 nan 8.360 nan 0.000 0.455 135 P HA -0.024 nan 4.420 nan 0.000 0.272 135 P C -0.013 177.362 177.300 0.125 0.000 1.240 135 P CA -0.221 62.960 63.100 0.135 0.000 0.791 135 P CB 0.382 32.151 31.700 0.115 0.000 0.978 136 F N 0.962 120.922 119.950 0.017 0.000 2.091 136 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 136 F C 1.950 177.708 175.800 -0.070 0.000 1.103 136 F CA 1.586 59.541 58.000 -0.076 0.000 1.228 136 F CB -0.626 38.230 39.000 -0.241 0.000 0.984 136 F HN 0.192 nan 8.300 nan 0.000 0.477 137 F N 1.198 121.107 119.950 -0.068 0.000 2.206 137 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 137 F C 1.976 177.676 175.800 -0.166 0.000 1.090 137 F CA 1.873 59.791 58.000 -0.138 0.000 1.323 137 F CB -0.677 38.304 39.000 -0.031 0.000 1.028 137 F HN -0.036 nan 8.300 nan 0.000 0.492 138 D N -0.577 119.838 120.400 0.024 0.000 2.116 138 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 138 D C 2.400 178.604 176.300 -0.159 0.000 0.998 138 D CA 1.971 55.960 54.000 -0.019 0.000 0.836 138 D CB -0.352 40.473 40.800 0.042 0.000 0.951 138 D HN 0.161 nan 8.370 nan 0.000 0.449 139 S N -0.003 115.564 115.700 -0.222 0.000 2.368 139 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 139 S C 1.806 176.166 174.600 -0.401 0.000 1.030 139 S CA 0.418 58.455 58.200 -0.272 0.000 0.999 139 S CB -0.338 62.702 63.200 -0.268 0.000 0.844 139 S HN 0.186 nan 8.310 nan 0.000 0.459 140 L N 1.961 122.793 121.223 -0.652 0.000 2.012 140 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 140 L C 2.191 178.768 176.870 -0.488 0.000 1.073 140 L CA 1.639 56.073 54.840 -0.676 0.000 0.748 140 L CB -0.709 40.772 42.059 -0.963 0.000 0.891 140 L HN 0.127 nan 8.230 nan 0.000 0.431 141 V N -0.224 119.384 119.914 -0.509 0.000 2.270 141 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 141 V C 2.614 178.573 176.094 -0.224 0.000 1.043 141 V CA 2.123 64.222 62.300 -0.334 0.000 1.014 141 V CB -0.649 31.025 31.823 -0.247 0.000 0.645 141 V HN 0.453 nan 8.190 nan 0.000 0.447 142 K N -0.334 119.950 120.400 -0.194 0.000 2.103 142 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 142 K C 2.144 178.644 176.600 -0.166 0.000 1.048 142 K CA 1.643 57.840 56.287 -0.149 0.000 0.930 142 K CB -0.163 32.269 32.500 -0.113 0.000 0.716 142 K HN 0.561 nan 8.250 nan 0.000 0.444 143 Q N -0.069 119.620 119.800 -0.184 0.000 2.398 143 Q HA -0.018 4.322 4.340 -0.001 0.000 0.204 143 Q C 0.862 176.768 176.000 -0.155 0.000 0.932 143 Q CA 0.758 56.468 55.803 -0.155 0.000 0.916 143 Q CB 0.635 29.285 28.738 -0.146 0.000 1.024 143 Q HN 0.337 nan 8.270 nan 0.000 0.504 144 T N -3.679 110.765 114.554 -0.184 0.000 2.762 144 T HA 0.281 4.630 4.350 -0.001 0.000 0.272 144 T C -0.091 174.489 174.700 -0.199 0.000 0.982 144 T CA -0.772 61.251 62.100 -0.128 0.000 1.013 144 T CB 0.889 69.702 68.868 -0.091 0.000 1.309 144 T HN 0.012 nan 8.240 nan 0.000 0.572 145 H N -0.926 118.118 119.070 -0.044 0.000 2.507 145 H HA 0.512 5.068 4.556 -0.001 0.000 0.294 145 H C -0.024 175.296 175.328 -0.014 0.000 1.064 145 H CA -0.239 55.796 56.048 -0.023 0.000 1.138 145 H CB -0.239 29.520 29.762 -0.005 0.000 1.515 145 H HN 0.258 nan 8.280 nan 0.000 0.547 146 V N 3.094 123.021 119.914 0.021 0.000 2.521 146 V HA 0.082 4.202 4.120 -0.001 0.000 0.286 146 V C -1.789 174.316 176.094 0.020 0.000 1.034 146 V CA -1.654 60.655 62.300 0.015 0.000 1.045 146 V CB 0.848 32.627 31.823 -0.073 0.000 0.974 146 V HN 0.240 nan 8.190 nan 0.000 0.480 147 P HA 0.006 nan 4.420 nan 0.000 0.266 147 P C -0.079 177.320 177.300 0.165 0.000 1.193 147 P CA -0.102 63.062 63.100 0.106 0.000 0.770 147 P CB 0.293 32.065 31.700 0.119 0.000 0.836 148 N N 2.956 121.764 118.700 0.179 0.000 3.103 148 N HA 0.190 4.930 4.740 -0.001 0.000 0.305 148 N C -0.955 174.749 175.510 0.322 0.000 1.232 148 N CA 0.241 53.484 53.050 0.323 0.000 1.190 148 N CB -1.173 37.447 38.487 0.222 0.000 1.461 148 N HN 0.346 nan 8.380 nan 0.000 0.538 149 L N 1.673 123.127 121.223 0.384 0.000 2.591 149 L HA 0.561 4.901 4.340 -0.001 0.000 0.257 149 L C -1.779 175.193 176.870 0.170 0.000 0.935 149 L CA -0.912 53.995 54.840 0.111 0.000 0.873 149 L CB 0.998 43.078 42.059 0.035 0.000 1.397 149 L HN 0.134 nan 8.230 nan 0.000 0.414 150 F N 1.474 121.322 119.950 -0.171 0.000 2.629 150 F HA 0.937 5.464 4.527 -0.001 0.000 0.316 150 F C -0.929 174.788 175.800 -0.139 0.000 1.081 150 F CA -0.507 57.391 58.000 -0.171 0.000 0.954 150 F CB 1.800 40.608 39.000 -0.319 0.000 1.337 150 F HN 0.478 nan 8.300 nan 0.000 0.474 151 S N 1.450 117.164 115.700 0.023 0.000 2.569 151 S HA 0.842 5.312 4.470 -0.001 0.000 0.280 151 S C -1.568 173.083 174.600 0.085 0.000 1.111 151 S CA -0.846 57.264 58.200 -0.150 0.000 0.887 151 S CB 1.888 64.801 63.200 -0.479 0.000 1.095 151 S HN 0.857 nan 8.310 nan 0.000 0.476 152 L N 1.700 122.951 121.223 0.046 0.000 2.381 152 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 152 L C -0.476 176.511 176.870 0.195 0.000 0.988 152 L CA -0.380 54.538 54.840 0.129 0.000 0.824 152 L CB 2.081 44.212 42.059 0.119 0.000 1.263 152 L HN 0.756 nan 8.230 nan 0.000 0.410 153 Q N 4.839 124.765 119.800 0.209 0.000 2.413 153 Q HA 0.477 4.817 4.340 -0.001 0.000 0.258 153 Q C -1.574 174.392 176.000 -0.056 0.000 1.037 153 Q CA -0.564 55.331 55.803 0.154 0.000 0.764 153 Q CB 1.273 30.082 28.738 0.118 0.000 1.217 153 Q HN 0.607 nan 8.270 nan 0.000 0.490 154 L N 3.501 124.632 121.223 -0.153 0.000 2.257 154 L HA 0.337 4.677 4.340 -0.001 0.000 0.290 154 L C 0.512 177.308 176.870 -0.123 0.000 1.044 154 L CA -0.649 53.936 54.840 -0.425 0.000 0.810 154 L CB 1.102 42.771 42.059 -0.651 0.000 1.193 154 L HN 0.777 nan 8.230 nan 0.000 0.425 155 c N 1.663 120.261 118.600 -0.004 0.000 2.611 155 c HA 0.270 4.840 4.570 -0.001 0.000 0.282 155 c C 1.845 176.008 174.090 0.121 0.000 1.321 155 c CA 0.453 56.822 56.329 0.066 0.000 1.747 155 c CB -0.467 42.072 42.510 0.048 0.000 2.124 155 c HN 1.204 nan 8.230 nan 0.000 0.531 156 G N 1.440 110.388 108.800 0.246 0.000 2.620 156 G HA2 0.149 4.109 3.960 -0.001 0.000 0.315 156 G HA3 0.149 4.109 3.960 -0.001 0.000 0.315 156 G C 0.259 175.212 174.900 0.087 0.000 1.179 156 G CA 0.819 46.028 45.100 0.180 0.000 0.971 156 G HN 2.130 nan 8.290 nan 0.000 0.544 170 V N 1.814 121.685 119.914 -0.072 0.000 3.126 170 V HA 1.128 5.247 4.120 -0.001 0.000 0.314 170 V C 0.454 176.556 176.094 0.014 0.000 1.138 170 V CA -0.015 62.263 62.300 -0.036 0.000 1.034 170 V CB 1.242 32.980 31.823 -0.141 0.000 1.075 170 V HN 1.403 nan 8.190 nan 0.000 0.442 171 G N -1.538 107.357 108.800 0.157 0.000 2.687 171 G HA2 0.952 4.912 3.960 -0.001 0.000 0.291 171 G HA3 0.952 4.912 3.960 -0.001 0.000 0.291 171 G C -0.452 174.548 174.900 0.165 0.000 1.420 171 G CA -0.119 45.061 45.100 0.134 0.000 0.796 171 G HN 1.863 nan 8.290 nan 0.000 0.485 172 G N -1.455 107.375 108.800 0.050 0.000 2.335 172 G HA2 0.577 4.537 3.960 -0.001 0.000 0.291 172 G HA3 0.577 4.537 3.960 -0.001 0.000 0.291 172 G C -1.402 173.486 174.900 -0.020 0.000 1.261 172 G CA 0.189 45.274 45.100 -0.024 0.000 0.871 172 G HN 1.296 nan 8.290 nan 0.000 0.491 173 S N -0.210 115.481 115.700 -0.015 0.000 2.547 173 S HA 0.665 5.135 4.470 -0.001 0.000 0.281 173 S C -0.600 174.030 174.600 0.050 0.000 1.118 173 S CA -0.468 57.749 58.200 0.028 0.000 0.947 173 S CB 1.649 64.880 63.200 0.053 0.000 1.053 173 S HN 0.774 nan 8.310 nan 0.000 0.482 174 M N 4.790 124.419 119.600 0.048 0.000 2.125 174 M HA 0.510 4.989 4.480 -0.001 0.000 0.321 174 M C -1.758 174.593 176.300 0.085 0.000 0.983 174 M CA -0.690 54.646 55.300 0.060 0.000 0.934 174 M CB 0.322 32.916 32.600 -0.010 0.000 1.542 174 M HN 0.454 nan 8.290 nan 0.000 0.424 175 I N 6.949 127.585 120.570 0.110 0.000 2.307 175 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 175 I C -0.282 175.851 176.117 0.026 0.000 1.021 175 I CA -0.425 60.893 61.300 0.030 0.000 1.224 175 I CB 0.591 38.581 38.000 -0.016 0.000 1.376 175 I HN 0.745 nan 8.210 nan 0.000 0.470 176 I N 5.429 126.027 120.570 0.047 0.000 2.312 176 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 176 I C 1.145 177.307 176.117 0.076 0.000 1.031 176 I CA 0.253 61.655 61.300 0.171 0.000 1.293 176 I CB 1.076 39.189 38.000 0.187 0.000 1.403 176 I HN 0.882 nan 8.210 nan 0.000 0.484 177 G N 3.897 112.791 108.800 0.156 0.000 2.141 177 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.231 177 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.231 177 G C 0.173 175.025 174.900 -0.080 0.000 0.984 177 G CA -0.245 44.911 45.100 0.095 0.000 0.660 177 G HN 1.136 nan 8.290 nan 0.000 0.525 178 G N -1.235 107.379 108.800 -0.310 0.000 2.550 178 G HA2 0.632 4.592 3.960 -0.001 0.000 0.293 178 G HA3 0.632 4.592 3.960 -0.001 0.000 0.293 178 G C -1.423 173.284 174.900 -0.323 0.000 1.402 178 G CA -0.577 44.232 45.100 -0.485 0.000 0.784 178 G HN 0.760 nan 8.290 nan 0.000 0.482 179 I N 1.207 121.772 120.570 -0.008 0.000 2.418 179 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 179 I C -1.064 175.376 176.117 0.540 0.000 1.008 179 I CA -0.655 60.808 61.300 0.272 0.000 1.104 179 I CB 2.096 40.258 38.000 0.270 0.000 1.264 179 I HN 0.343 nan 8.210 nan 0.000 0.438 180 D N 5.082 125.834 120.400 0.586 0.000 2.313 180 D HA 0.066 4.705 4.640 -0.001 0.000 0.239 180 D C 0.872 177.401 176.300 0.381 0.000 1.142 180 D CA -0.125 54.174 54.000 0.499 0.000 0.847 180 D CB 0.955 41.961 40.800 0.344 0.000 1.082 180 D HN 0.519 nan 8.370 nan 0.000 0.480 181 H N 2.004 121.190 119.070 0.194 0.000 2.489 181 H HA -0.124 4.432 4.556 -0.001 0.000 0.293 181 H C 2.012 177.190 175.328 -0.250 0.000 1.066 181 H CA 1.870 57.886 56.048 -0.053 0.000 1.305 181 H CB 0.381 30.116 29.762 -0.045 0.000 1.386 181 H HN 0.381 nan 8.280 nan 0.000 0.551 182 S N -0.779 114.871 115.700 -0.083 0.000 2.515 182 S HA -0.033 4.437 4.470 -0.001 0.000 0.231 182 S C 1.774 176.252 174.600 -0.203 0.000 0.987 182 S CA 0.546 58.655 58.200 -0.152 0.000 0.936 182 S CB -0.276 62.886 63.200 -0.064 0.000 0.766 182 S HN 0.432 nan 8.310 nan 0.000 0.528 183 L N 0.273 121.340 121.223 -0.260 0.000 2.592 183 L HA 0.332 4.671 4.340 -0.001 0.000 0.227 183 L C 0.359 177.097 176.870 -0.220 0.000 1.127 183 L CA -0.232 54.395 54.840 -0.355 0.000 0.884 183 L CB -0.327 41.260 42.059 -0.787 0.000 1.065 183 L HN 0.580 nan 8.230 nan 0.000 0.457 184 Y N -2.320 117.810 120.300 -0.284 0.000 2.655 184 Y HA 0.679 5.229 4.550 -0.001 0.000 0.336 184 Y C -0.362 175.468 175.900 -0.116 0.000 1.154 184 Y CA -1.563 56.465 58.100 -0.121 0.000 1.055 184 Y CB 0.878 39.353 38.460 0.024 0.000 1.295 184 Y HN -0.094 nan 8.280 nan 0.000 0.465 185 T N -1.041 113.554 114.554 0.067 0.000 2.930 185 T HA 0.784 5.133 4.350 -0.001 0.000 0.290 185 T C 0.443 175.217 174.700 0.123 0.000 1.052 185 T CA -0.266 61.806 62.100 -0.046 0.000 1.017 185 T CB 1.099 69.955 68.868 -0.020 0.000 1.137 185 T HN 2.267 nan 8.240 nan 0.000 0.511 186 G N 1.486 110.316 108.800 0.051 0.000 2.569 186 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.259 186 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.259 186 G C -0.168 174.861 174.900 0.215 0.000 1.263 186 G CA -0.210 44.964 45.100 0.124 0.000 0.928 186 G HN 1.281 nan 8.290 nan 0.000 0.572 187 S N -0.382 115.436 115.700 0.197 0.000 2.578 187 S HA 0.622 5.091 4.470 -0.001 0.000 0.283 187 S C 0.433 175.038 174.600 0.009 0.000 1.195 187 S CA -0.545 57.704 58.200 0.082 0.000 1.050 187 S CB 1.455 64.607 63.200 -0.080 0.000 1.012 187 S HN 0.635 nan 8.310 nan 0.000 0.511 188 L N 2.485 123.592 121.223 -0.193 0.000 2.319 188 L HA 0.308 4.647 4.340 -0.001 0.000 0.280 188 L C -0.976 175.481 176.870 -0.688 0.000 1.099 188 L CA -0.112 54.441 54.840 -0.478 0.000 0.828 188 L CB 0.350 42.031 42.059 -0.629 0.000 1.150 188 L HN 0.646 nan 8.230 nan 0.000 0.442 189 W N 3.098 123.971 121.300 -0.712 0.000 2.529 189 W HA 0.438 5.097 4.660 -0.001 0.000 0.321 189 W C -0.667 175.181 176.519 -1.119 0.000 1.047 189 W CA -0.240 56.512 57.345 -0.988 0.000 1.216 189 W CB 1.041 29.615 29.460 -1.476 0.000 1.357 189 W HN 0.228 nan 8.180 nan 0.000 0.489 190 Y N 1.643 121.725 120.300 -0.363 0.000 2.360 190 Y HA 0.472 5.022 4.550 -0.001 0.000 0.337 190 Y C 0.625 176.677 175.900 0.252 0.000 1.039 190 Y CA -0.705 57.353 58.100 -0.069 0.000 1.109 190 Y CB 2.053 40.463 38.460 -0.083 0.000 1.201 190 Y HN 0.150 nan 8.280 nan 0.000 0.458 191 T N 5.031 119.924 114.554 0.566 0.000 2.859 191 T HA 0.489 4.839 4.350 -0.001 0.000 0.281 191 T C -2.771 172.111 174.700 0.304 0.000 1.005 191 T CA -2.599 59.798 62.100 0.496 0.000 1.025 191 T CB 0.970 70.102 68.868 0.438 0.000 0.977 191 T HN 0.256 nan 8.240 nan 0.000 0.458 192 P HA 0.295 nan 4.420 nan 0.000 0.272 192 P C -0.475 176.932 177.300 0.178 0.000 1.223 192 P CA -0.279 62.923 63.100 0.171 0.000 0.784 192 P CB 0.294 32.075 31.700 0.134 0.000 0.923 193 I N 3.077 123.749 120.570 0.171 0.000 2.421 193 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 193 I C 2.018 178.226 176.117 0.151 0.000 1.089 193 I CA 0.110 61.531 61.300 0.201 0.000 1.354 193 I CB 0.280 38.424 38.000 0.241 0.000 1.413 193 I HN 0.431 nan 8.210 nan 0.000 0.513 194 R N 5.679 126.282 120.500 0.171 0.000 2.081 194 R HA 0.019 4.358 4.340 -0.001 0.000 0.235 194 R C 0.786 177.145 176.300 0.098 0.000 1.131 194 R CA 1.241 57.422 56.100 0.135 0.000 0.960 194 R CB 0.294 30.692 30.300 0.163 0.000 0.856 194 R HN 0.586 nan 8.270 nan 0.000 0.436 195 R N -0.018 120.571 120.500 0.148 0.000 2.626 195 R HA 0.130 4.470 4.340 -0.001 0.000 0.274 195 R C -1.557 174.807 176.300 0.106 0.000 1.031 195 R CA -0.494 55.643 56.100 0.061 0.000 0.898 195 R CB 1.735 32.000 30.300 -0.059 0.000 1.222 195 R HN 0.063 nan 8.270 nan 0.000 0.455 196 E N 4.790 124.885 120.200 -0.174 0.000 1.861 196 E HA 0.083 4.433 4.350 -0.001 0.000 0.263 196 E C -0.273 176.171 176.600 -0.259 0.000 1.137 196 E CA -0.043 55.954 56.400 -0.671 0.000 0.944 196 E CB 0.361 29.431 29.700 -1.050 0.000 1.092 196 E HN 0.479 nan 8.360 nan 0.000 0.420 197 W N 2.158 123.308 121.300 -0.250 0.000 4.565 197 W HA 0.147 4.807 4.660 -0.001 0.000 0.169 197 W C -0.258 176.194 176.519 -0.113 0.000 3.393 197 W CA -0.235 57.039 57.345 -0.117 0.000 1.387 197 W CB -0.566 28.829 29.460 -0.108 0.000 1.999 197 W HN 0.055 nan 8.180 nan 0.000 0.487 198 Y N 0.856 120.825 120.300 -0.552 0.000 2.240 198 Y HA 0.227 4.777 4.550 -0.001 0.000 0.341 198 Y C 0.035 175.829 175.900 -0.176 0.000 1.326 198 Y CA -0.058 57.787 58.100 -0.424 0.000 1.569 198 Y CB -0.141 37.945 38.460 -0.622 0.000 1.426 198 Y HN -0.143 nan 8.280 nan 0.000 0.587 199 Y N 0.780 121.275 120.300 0.324 0.000 2.632 199 Y HA 0.123 4.673 4.550 -0.001 0.000 0.336 199 Y C 0.341 176.392 175.900 0.251 0.000 1.237 199 Y CA -0.385 57.926 58.100 0.351 0.000 1.595 199 Y CB -0.264 38.439 38.460 0.404 0.000 1.508 199 Y HN 0.421 nan 8.280 nan 0.000 0.480 200 E N 2.842 123.247 120.200 0.343 0.000 2.283 200 E HA 0.489 4.838 4.350 -0.001 0.000 0.278 200 E C -0.692 176.070 176.600 0.269 0.000 1.027 200 E CA -0.627 55.951 56.400 0.298 0.000 0.843 200 E CB 0.900 30.868 29.700 0.447 0.000 1.062 200 E HN 0.411 nan 8.360 nan 0.000 0.401 201 V N 1.566 121.608 119.914 0.214 0.000 3.145 201 V HA 0.650 4.770 4.120 -0.001 0.000 0.311 201 V C -0.478 175.700 176.094 0.140 0.000 1.238 201 V CA -0.996 61.410 62.300 0.177 0.000 1.066 201 V CB 1.546 33.468 31.823 0.165 0.000 1.144 201 V HN 0.669 nan 8.190 nan 0.000 0.465 202 I N 1.270 121.901 120.570 0.102 0.000 2.468 202 I HA 0.464 4.633 4.170 -0.001 0.000 0.284 202 I C -0.892 175.242 176.117 0.028 0.000 1.038 202 I CA -0.337 61.016 61.300 0.087 0.000 1.083 202 I CB 1.794 39.852 38.000 0.097 0.000 1.223 202 I HN 0.504 nan 8.210 nan 0.000 0.443 203 I N 6.778 127.370 120.570 0.036 0.000 2.352 203 I HA 0.076 4.245 4.170 -0.001 0.000 0.290 203 I C 1.251 177.412 176.117 0.074 0.000 1.036 203 I CA -0.157 61.131 61.300 -0.021 0.000 1.336 203 I CB 1.422 39.389 38.000 -0.055 0.000 1.407 203 I HN 0.495 nan 8.210 nan 0.000 0.497 204 V N 3.105 123.029 119.914 0.017 0.000 3.644 204 V HA 0.379 4.499 4.120 -0.001 0.000 0.267 204 V C 0.580 176.698 176.094 0.041 0.000 1.277 204 V CA 0.152 62.487 62.300 0.058 0.000 1.096 204 V CB -0.225 31.604 31.823 0.009 0.000 0.828 204 V HN 0.879 nan 8.190 nan 0.000 0.446 205 R N -0.536 119.911 120.500 -0.088 0.000 2.664 205 R HA 0.634 4.974 4.340 -0.001 0.000 0.260 205 R C -2.474 173.609 176.300 -0.361 0.000 1.062 205 R CA -0.386 55.587 56.100 -0.212 0.000 0.902 205 R CB 2.449 32.433 30.300 -0.527 0.000 1.258 205 R HN 0.047 nan 8.270 nan 0.000 0.465 206 V N 2.643 122.286 119.914 -0.452 0.000 2.656 206 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 206 V C -0.778 175.241 176.094 -0.126 0.000 1.051 206 V CA -0.719 61.373 62.300 -0.346 0.000 0.893 206 V CB 1.997 33.485 31.823 -0.558 0.000 0.999 206 V HN 0.792 nan 8.190 nan 0.000 0.426 207 E N 4.220 124.393 120.200 -0.046 0.000 2.288 207 E HA 0.622 4.971 4.350 -0.001 0.000 0.268 207 E C -1.487 175.106 176.600 -0.012 0.000 0.885 207 E CA -0.842 55.551 56.400 -0.013 0.000 0.767 207 E CB 2.766 32.486 29.700 0.033 0.000 1.220 207 E HN 0.380 nan 8.360 nan 0.000 0.427 208 I N 2.796 123.367 120.570 0.003 0.000 2.382 208 I HA 0.201 4.371 4.170 -0.001 0.000 0.286 208 I C -0.047 176.098 176.117 0.046 0.000 1.002 208 I CA -0.749 60.567 61.300 0.027 0.000 1.135 208 I CB 0.943 38.956 38.000 0.022 0.000 1.288 208 I HN 0.595 nan 8.210 nan 0.000 0.448 209 N N 5.080 123.823 118.700 0.071 0.000 2.708 209 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 209 N C 1.198 176.734 175.510 0.044 0.000 1.017 209 N CA 1.399 54.492 53.050 0.071 0.000 0.742 209 N CB -0.695 37.842 38.487 0.083 0.000 0.943 209 N HN 1.128 nan 8.380 nan 0.000 0.539 210 G N -1.321 107.499 108.800 0.033 0.000 2.225 210 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.254 210 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.254 210 G C -0.045 174.860 174.900 0.010 0.000 0.988 210 G CA 0.545 45.659 45.100 0.023 0.000 0.625 210 G HN 0.655 nan 8.290 nan 0.000 0.527 211 Q N 1.096 120.901 119.800 0.009 0.000 2.294 211 Q HA 0.432 4.771 4.340 -0.001 0.000 0.257 211 Q C -0.378 175.615 176.000 -0.012 0.000 0.955 211 Q CA -0.578 55.223 55.803 -0.002 0.000 0.936 211 Q CB 0.549 29.288 28.738 0.001 0.000 1.188 211 Q HN 0.270 nan 8.270 nan 0.000 0.420 212 D N 3.399 123.784 120.400 -0.025 0.000 2.458 212 D HA -0.076 4.564 4.640 -0.001 0.000 0.243 212 D C 0.625 176.923 176.300 -0.003 0.000 1.146 212 D CA -0.026 53.954 54.000 -0.033 0.000 0.877 212 D CB 0.945 41.714 40.800 -0.053 0.000 1.176 212 D HN 0.555 nan 8.370 nan 0.000 0.461 213 L N 4.019 125.256 121.223 0.024 0.000 2.201 213 L HA 0.007 4.346 4.340 -0.001 0.000 0.212 213 L C 1.785 178.702 176.870 0.077 0.000 1.105 213 L CA 1.294 56.175 54.840 0.069 0.000 0.775 213 L CB -0.734 41.406 42.059 0.135 0.000 0.913 213 L HN 0.815 nan 8.230 nan 0.000 0.440 214 K N -1.156 119.293 120.400 0.082 0.000 3.339 214 K HA -0.216 4.103 4.320 -0.001 0.000 0.299 214 K C 0.003 176.600 176.600 -0.006 0.000 1.270 214 K CA 0.448 56.750 56.287 0.024 0.000 0.875 214 K CB -1.084 31.414 32.500 -0.004 0.000 1.298 214 K HN 0.302 nan 8.250 nan 0.000 0.485 215 M N 0.826 120.418 119.600 -0.013 0.000 2.291 215 M HA 0.117 4.596 4.480 -0.001 0.000 0.324 215 M C 0.401 176.546 176.300 -0.259 0.000 1.148 215 M CA -0.488 54.713 55.300 -0.164 0.000 1.104 215 M CB 0.456 32.888 32.600 -0.279 0.000 1.483 215 M HN 0.019 nan 8.290 nan 0.000 0.467 216 D N 1.204 121.464 120.400 -0.233 0.000 2.531 216 D HA -0.051 4.589 4.640 -0.001 0.000 0.239 216 D C 0.956 177.019 176.300 -0.396 0.000 1.144 216 D CA -0.135 53.733 54.000 -0.219 0.000 0.869 216 D CB 0.837 41.544 40.800 -0.155 0.000 1.160 216 D HN 0.794 nan 8.370 nan 0.000 0.484 217 c N 3.456 121.885 118.600 -0.285 0.000 2.472 217 c HA 0.115 4.685 4.570 -0.001 0.000 0.278 217 c C 2.129 176.136 174.090 -0.138 0.000 1.447 217 c CA -0.293 55.865 56.329 -0.285 0.000 1.773 217 c CB -0.685 41.862 42.510 0.062 0.000 1.793 217 c HN 0.611 nan 8.230 nan 0.000 0.544 218 K N 1.020 121.368 120.400 -0.087 0.000 2.152 218 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 218 K C 2.164 178.762 176.600 -0.003 0.000 1.048 218 K CA 1.613 57.915 56.287 0.024 0.000 0.933 218 K CB -0.082 32.454 32.500 0.059 0.000 0.721 218 K HN 0.539 nan 8.250 nan 0.000 0.447 219 E N -0.122 119.975 120.200 -0.172 0.000 2.153 219 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 219 E C 1.771 178.365 176.600 -0.010 0.000 0.988 219 E CA 1.273 57.591 56.400 -0.137 0.000 0.811 219 E CB -0.217 29.333 29.700 -0.250 0.000 0.746 219 E HN 0.564 nan 8.360 nan 0.000 0.466 220 Y N 0.759 121.094 120.300 0.058 0.000 2.352 220 Y HA -0.034 4.516 4.550 -0.001 0.000 0.292 220 Y C 1.405 177.340 175.900 0.058 0.000 1.136 220 Y CA 0.362 58.489 58.100 0.045 0.000 1.227 220 Y CB 0.181 38.652 38.460 0.018 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.545 221 N N -1.013 117.821 118.700 0.223 0.000 2.338 221 N HA -0.002 4.738 4.740 -0.001 0.000 0.251 221 N C -1.226 174.399 175.510 0.192 0.000 1.199 221 N CA -0.054 53.110 53.050 0.190 0.000 0.879 221 N CB 0.296 38.904 38.487 0.201 0.000 1.159 221 N HN 0.192 nan 8.380 nan 0.000 0.514 222 Y N 2.857 123.157 120.300 0.000 0.000 2.353 222 Y HA 0.183 4.733 4.550 -0.001 0.000 0.340 222 Y C 0.722 176.557 175.900 -0.108 0.000 0.972 222 Y CA -1.243 56.768 58.100 -0.148 0.000 1.157 222 Y CB 0.692 38.990 38.460 -0.270 0.000 1.157 222 Y HN -0.001 nan 8.280 nan 0.000 0.495 223 D N 3.814 123.786 120.400 -0.713 0.000 2.349 223 D HA 0.081 4.721 4.640 -0.001 0.000 0.214 223 D C -0.505 175.850 176.300 0.091 0.000 1.063 223 D CA 0.163 53.944 54.000 -0.365 0.000 0.847 223 D CB 0.174 40.754 40.800 -0.365 0.000 0.933 223 D HN 0.629 nan 8.370 nan 0.000 0.513 224 K N -1.087 119.338 120.400 0.043 0.000 2.607 224 K HA 0.479 4.798 4.320 -0.001 0.000 0.287 224 K C -1.412 175.224 176.600 0.061 0.000 0.996 224 K CA -0.915 55.457 56.287 0.141 0.000 0.876 224 K CB 1.344 33.972 32.500 0.213 0.000 1.496 224 K HN -0.073 nan 8.250 nan 0.000 0.415 225 S N 1.055 116.812 115.700 0.094 0.000 2.502 225 S HA 0.752 5.222 4.470 -0.001 0.000 0.304 225 S C -0.176 174.458 174.600 0.058 0.000 1.097 225 S CA -0.744 57.490 58.200 0.057 0.000 1.045 225 S CB 0.331 63.579 63.200 0.080 0.000 1.019 225 S HN 0.723 nan 8.310 nan 0.000 0.481 226 I N -0.292 120.285 120.570 0.011 0.000 2.969 226 I HA 0.833 5.002 4.170 -0.001 0.000 0.307 226 I C -1.508 174.672 176.117 0.105 0.000 1.149 226 I CA -1.502 59.827 61.300 0.048 0.000 1.008 226 I CB 2.166 40.102 38.000 -0.108 0.000 1.232 226 I HN 0.386 nan 8.210 nan 0.000 0.435 227 V N 2.752 122.795 119.914 0.216 0.000 2.347 227 V HA 0.413 4.533 4.120 -0.001 0.000 0.280 227 V C -1.018 175.246 176.094 0.282 0.000 1.021 227 V CA 0.064 62.515 62.300 0.251 0.000 0.847 227 V CB 0.943 32.927 31.823 0.268 0.000 0.990 227 V HN 0.754 nan 8.190 nan 0.000 0.444 228 D N 2.927 123.439 120.400 0.186 0.000 2.358 228 D HA 0.211 4.851 4.640 -0.001 0.000 0.253 228 D C 1.142 177.504 176.300 0.102 0.000 1.288 228 D CA -0.037 54.043 54.000 0.134 0.000 0.950 228 D CB 1.815 42.653 40.800 0.064 0.000 1.197 228 D HN 0.468 nan 8.370 nan 0.000 0.550 229 S N 1.304 117.055 115.700 0.083 0.000 2.469 229 S HA -0.039 4.430 4.470 -0.001 0.000 0.238 229 S C 1.790 176.421 174.600 0.052 0.000 0.998 229 S CA 0.757 58.992 58.200 0.059 0.000 0.957 229 S CB -0.018 63.177 63.200 -0.009 0.000 0.764 229 S HN 0.396 nan 8.310 nan 0.000 0.514 230 G N 0.229 109.039 108.800 0.017 0.000 2.985 230 G HA2 0.293 4.253 3.960 -0.001 0.000 0.209 230 G HA3 0.293 4.253 3.960 -0.001 0.000 0.209 230 G C 0.068 174.970 174.900 0.003 0.000 1.165 230 G CA -0.034 45.056 45.100 -0.017 0.000 0.776 230 G HN 0.475 nan 8.290 nan 0.000 0.541 231 T N 0.045 114.617 114.554 0.030 0.000 2.807 231 T HA 0.360 4.710 4.350 -0.001 0.000 0.279 231 T C 1.309 176.040 174.700 0.051 0.000 0.993 231 T CA -0.369 61.747 62.100 0.026 0.000 0.970 231 T CB 1.956 70.829 68.868 0.009 0.000 0.950 231 T HN -0.034 nan 8.240 nan 0.000 0.441 232 T N 3.168 117.749 114.554 0.045 0.000 2.701 232 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 232 T C 1.090 175.819 174.700 0.048 0.000 1.040 232 T CA 1.011 63.145 62.100 0.057 0.000 1.147 232 T CB -0.083 68.810 68.868 0.041 0.000 0.865 232 T HN 0.390 nan 8.240 nan 0.000 0.426 233 N N 1.167 119.878 118.700 0.017 0.000 2.463 233 N HA 0.356 5.096 4.740 -0.001 0.000 0.270 233 N C -0.733 174.778 175.510 0.002 0.000 1.205 233 N CA -0.731 52.315 53.050 -0.007 0.000 0.974 233 N CB 0.396 38.855 38.487 -0.047 0.000 1.197 233 N HN 0.092 nan 8.380 nan 0.000 0.504 234 L N 1.490 122.707 121.223 -0.009 0.000 2.369 234 L HA 0.242 4.582 4.340 -0.001 0.000 0.279 234 L C -0.228 176.627 176.870 -0.025 0.000 1.108 234 L CA 0.251 55.088 54.840 -0.004 0.000 0.852 234 L CB -0.196 41.861 42.059 -0.003 0.000 1.169 234 L HN 0.365 nan 8.230 nan 0.000 0.452 235 R N 6.168 126.655 120.500 -0.021 0.000 2.445 235 R HA 0.695 5.034 4.340 -0.001 0.000 0.308 235 R C -1.276 175.020 176.300 -0.006 0.000 0.961 235 R CA -0.771 55.304 56.100 -0.042 0.000 0.862 235 R CB 1.457 31.715 30.300 -0.069 0.000 1.144 235 R HN 0.611 nan 8.270 nan 0.000 0.447 236 L N 3.637 124.877 121.223 0.029 0.000 2.362 236 L HA 0.517 4.857 4.340 -0.001 0.000 0.271 236 L C -2.337 174.586 176.870 0.088 0.000 1.002 236 L CA -2.744 52.154 54.840 0.097 0.000 0.818 236 L CB 2.249 44.430 42.059 0.204 0.000 1.298 236 L HN 0.264 nan 8.230 nan 0.000 0.420 237 P HA -0.048 nan 4.420 nan 0.000 0.267 237 P C 0.301 177.686 177.300 0.142 0.000 1.201 237 P CA 0.024 63.175 63.100 0.085 0.000 0.775 237 P CB 0.687 32.455 31.700 0.114 0.000 0.854 238 K N 3.067 123.537 120.400 0.116 0.000 2.032 238 K HA -0.299 4.021 4.320 -0.001 0.000 0.218 238 K C 1.822 178.540 176.600 0.197 0.000 1.054 238 K CA 2.248 58.629 56.287 0.157 0.000 0.941 238 K CB -0.243 32.321 32.500 0.105 0.000 0.720 238 K HN 0.177 nan 8.250 nan 0.000 0.449 239 K N -0.114 120.365 120.400 0.131 0.000 2.026 239 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 239 K C 1.888 178.552 176.600 0.106 0.000 1.048 239 K CA 1.606 57.948 56.287 0.091 0.000 0.929 239 K CB -0.010 32.516 32.500 0.043 0.000 0.713 239 K HN 0.054 nan 8.250 nan 0.000 0.439 240 V N 0.773 120.774 119.914 0.144 0.000 2.295 240 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 240 V C 2.004 178.203 176.094 0.174 0.000 1.049 240 V CA 1.904 64.314 62.300 0.184 0.000 1.024 240 V CB -0.634 31.344 31.823 0.259 0.000 0.648 240 V HN 0.325 nan 8.190 nan 0.000 0.447 241 F N 1.362 121.353 119.950 0.070 0.000 2.126 241 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 241 F C 2.357 178.196 175.800 0.065 0.000 1.096 241 F CA 2.176 60.217 58.000 0.068 0.000 1.255 241 F CB -0.266 38.774 39.000 0.067 0.000 0.997 241 F HN 0.219 nan 8.300 nan 0.000 0.479 242 E N 0.188 120.394 120.200 0.010 0.000 2.051 242 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 242 E C 2.404 178.913 176.600 -0.152 0.000 0.991 242 E CA 1.093 57.429 56.400 -0.108 0.000 0.799 242 E CB -0.477 29.240 29.700 0.029 0.000 0.748 242 E HN 0.501 nan 8.360 nan 0.000 0.449 243 A N 1.487 124.267 122.820 -0.066 0.000 1.877 243 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 243 A C 2.395 179.923 177.584 -0.093 0.000 1.186 243 A CA 1.747 53.749 52.037 -0.058 0.000 0.620 243 A CB -0.719 18.284 19.000 0.005 0.000 0.822 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 A N -0.605 122.159 122.820 -0.094 0.000 1.877 244 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 244 A C 2.241 179.722 177.584 -0.171 0.000 1.186 244 A CA 1.844 53.822 52.037 -0.098 0.000 0.620 244 A CB -1.016 17.952 19.000 -0.053 0.000 0.822 244 A HN 0.405 nan 8.150 nan 0.000 0.443 245 V N 0.301 120.014 119.914 -0.334 0.000 2.343 245 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 245 V C 2.555 178.372 176.094 -0.461 0.000 1.051 245 V CA 2.430 64.466 62.300 -0.439 0.000 1.036 245 V CB -0.657 30.780 31.823 -0.644 0.000 0.654 245 V HN 0.708 nan 8.190 nan 0.000 0.451 246 K N -0.205 119.997 120.400 -0.331 0.000 2.032 246 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 246 K C 2.483 178.960 176.600 -0.204 0.000 1.048 246 K CA 1.920 58.050 56.287 -0.262 0.000 0.927 246 K CB -0.325 32.073 32.500 -0.170 0.000 0.712 246 K HN 0.391 nan 8.250 nan 0.000 0.441 247 S N 0.306 115.919 115.700 -0.145 0.000 2.368 247 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 247 S C 1.885 176.453 174.600 -0.053 0.000 1.029 247 S CA 1.001 59.153 58.200 -0.080 0.000 0.988 247 S CB -0.204 62.969 63.200 -0.045 0.000 0.838 247 S HN 0.339 nan 8.310 nan 0.000 0.462 248 I N 1.061 121.593 120.570 -0.064 0.000 2.252 248 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 248 I C 2.555 178.702 176.117 0.051 0.000 1.102 248 I CA 1.114 62.460 61.300 0.076 0.000 1.385 248 I CB -0.279 37.841 38.000 0.201 0.000 1.064 248 I HN 0.241 nan 8.210 nan 0.000 0.414 249 K N 0.956 121.169 120.400 -0.313 0.000 2.032 249 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 249 K C 2.289 178.853 176.600 -0.060 0.000 1.048 249 K CA 1.750 57.856 56.287 -0.302 0.000 0.927 249 K CB -0.312 31.847 32.500 -0.567 0.000 0.712 249 K HN 0.326 nan 8.250 nan 0.000 0.441 250 A N 1.358 124.126 122.820 -0.086 0.000 1.877 250 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 250 A C 2.360 179.940 177.584 -0.005 0.000 1.186 250 A CA 1.902 53.911 52.037 -0.046 0.000 0.620 250 A CB -0.753 18.215 19.000 -0.053 0.000 0.822 250 A HN 0.361 nan 8.150 nan 0.000 0.443 251 A N 0.049 122.885 122.820 0.027 0.000 1.972 251 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 251 A C 2.145 179.755 177.584 0.043 0.000 1.169 251 A CA 2.063 54.132 52.037 0.052 0.000 0.635 251 A CB -0.657 18.403 19.000 0.099 0.000 0.810 251 A HN 1.061 nan 8.150 nan 0.000 0.446 252 S N -0.391 115.349 115.700 0.067 0.000 2.582 252 S HA 0.107 4.577 4.470 -0.001 0.000 0.234 252 S C 1.328 175.906 174.600 -0.036 0.000 0.961 252 S CA 0.572 58.760 58.200 -0.020 0.000 0.953 252 S CB -0.346 62.871 63.200 0.029 0.000 0.800 252 S HN 0.753 nan 8.310 nan 0.000 0.471 253 S N 1.950 117.631 115.700 -0.032 0.000 2.469 253 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 253 S C 1.919 176.452 174.600 -0.112 0.000 0.998 253 S CA 1.330 59.488 58.200 -0.070 0.000 0.957 253 S CB -1.486 61.682 63.200 -0.052 0.000 0.764 253 S HN 0.779 nan 8.310 nan 0.000 0.514 254 T N -1.143 113.348 114.554 -0.106 0.000 3.025 254 T HA 0.075 4.424 4.350 -0.001 0.000 0.270 254 T C 0.394 175.011 174.700 -0.139 0.000 1.126 254 T CA 0.591 62.629 62.100 -0.103 0.000 1.105 254 T CB -0.391 68.429 68.868 -0.080 0.000 0.884 254 T HN 0.617 nan 8.240 nan 0.000 0.522 255 E N 0.355 120.417 120.200 -0.230 0.000 2.288 255 E HA 0.470 4.820 4.350 -0.001 0.000 0.268 255 E C -0.930 175.210 176.600 -0.767 0.000 0.885 255 E CA -1.105 55.061 56.400 -0.391 0.000 0.767 255 E CB 1.537 31.081 29.700 -0.260 0.000 1.220 255 E HN 0.124 nan 8.360 nan 0.000 0.427 256 K N 2.490 122.463 120.400 -0.712 0.000 2.244 256 K HA 0.496 4.815 4.320 -0.001 0.000 0.260 256 K C -0.875 175.291 176.600 -0.724 0.000 0.951 256 K CA -0.449 55.483 56.287 -0.591 0.000 0.826 256 K CB 1.154 33.515 32.500 -0.232 0.000 1.108 256 K HN 0.350 nan 8.250 nan 0.000 0.433 257 F N 2.097 122.107 119.950 0.100 0.000 2.561 257 F HA 0.426 4.953 4.527 -0.001 0.000 0.321 257 F C -1.705 174.165 175.800 0.117 0.000 1.065 257 F CA -2.287 55.685 58.000 -0.047 0.000 0.934 257 F CB 0.960 39.713 39.000 -0.412 0.000 1.215 257 F HN 0.353 nan 8.300 nan 0.000 0.471 258 P HA 0.104 nan 4.420 nan 0.000 0.274 258 P C -0.077 177.429 177.300 0.343 0.000 1.237 258 P CA -0.204 63.031 63.100 0.224 0.000 0.793 258 P CB 1.011 32.794 31.700 0.139 0.000 0.977 259 D N 1.535 122.126 120.400 0.318 0.000 2.149 259 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 259 D C 2.112 178.610 176.300 0.329 0.000 1.001 259 D CA 2.091 56.309 54.000 0.365 0.000 0.849 259 D CB -0.863 40.075 40.800 0.228 0.000 0.939 259 D HN 0.649 nan 8.370 nan 0.000 0.449 260 G N 0.340 109.278 108.800 0.230 0.000 2.442 260 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 260 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 260 G C 1.471 176.474 174.900 0.172 0.000 1.141 260 G CA 0.560 45.768 45.100 0.180 0.000 0.763 260 G HN 0.272 nan 8.290 nan 0.000 0.554 261 F N 0.553 120.496 119.950 -0.012 0.000 2.095 261 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 261 F C 2.257 177.968 175.800 -0.148 0.000 1.104 261 F CA 1.529 59.422 58.000 -0.178 0.000 1.232 261 F CB -0.407 38.326 39.000 -0.444 0.000 0.987 261 F HN 0.244 nan 8.300 nan 0.000 0.475 262 W N 0.406 121.671 121.300 -0.059 0.000 2.525 262 W HA 0.015 4.674 4.660 -0.001 0.000 0.259 262 W C 1.634 178.253 176.519 0.166 0.000 1.253 262 W CA 0.332 57.545 57.345 -0.219 0.000 1.262 262 W CB -0.393 29.018 29.460 -0.081 0.000 1.122 262 W HN -0.002 nan 8.180 nan 0.000 0.607 263 L N 0.381 121.806 121.223 0.337 0.000 2.611 263 L HA 0.319 4.659 4.340 -0.001 0.000 0.229 263 L C 1.836 178.827 176.870 0.201 0.000 1.137 263 L CA 0.529 55.552 54.840 0.305 0.000 0.901 263 L CB -0.839 41.353 42.059 0.222 0.000 1.098 263 L HN 0.214 nan 8.230 nan 0.000 0.456 264 G N 0.438 109.337 108.800 0.165 0.000 2.155 264 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 264 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 264 G C 0.711 175.647 174.900 0.061 0.000 0.983 264 G CA 0.622 45.772 45.100 0.084 0.000 0.676 264 G HN 0.540 nan 8.290 nan 0.000 0.528 265 E N -0.873 119.372 120.200 0.076 0.000 2.415 265 E HA 0.144 4.494 4.350 -0.001 0.000 0.197 265 E C 1.006 177.650 176.600 0.073 0.000 1.007 265 E CA 0.318 56.761 56.400 0.073 0.000 0.890 265 E CB 0.463 30.214 29.700 0.084 0.000 0.891 265 E HN 0.607 nan 8.360 nan 0.000 0.496 266 Q N 0.725 120.580 119.800 0.092 0.000 2.389 266 Q HA 0.375 4.714 4.340 -0.001 0.000 0.277 266 Q C -1.269 174.817 176.000 0.143 0.000 1.082 266 Q CA -0.540 55.322 55.803 0.099 0.000 0.810 266 Q CB 1.746 30.548 28.738 0.107 0.000 1.374 266 Q HN 0.034 nan 8.270 nan 0.000 0.422 267 L N 1.807 123.082 121.223 0.086 0.000 2.439 267 L HA 0.530 4.869 4.340 -0.001 0.000 0.261 267 L C -0.399 176.466 176.870 -0.008 0.000 1.153 267 L CA -0.727 54.159 54.840 0.078 0.000 0.808 267 L CB 1.247 43.307 42.059 0.003 0.000 1.126 267 L HN 0.375 nan 8.230 nan 0.000 0.460 268 V N 0.309 120.161 119.914 -0.102 0.000 2.680 268 V HA 0.455 4.574 4.120 -0.001 0.000 0.309 268 V C -0.520 175.270 176.094 -0.506 0.000 1.052 268 V CA -0.508 61.512 62.300 -0.467 0.000 0.908 268 V CB 1.991 33.256 31.823 -0.930 0.000 1.001 268 V HN 0.855 nan 8.190 nan 0.000 0.431 269 c N 3.483 121.660 118.600 -0.705 0.000 2.712 269 c HA 0.730 5.299 4.570 -0.001 0.000 0.308 269 c C -0.944 172.744 174.090 -0.671 0.000 1.201 269 c CA -0.956 55.091 56.329 -0.468 0.000 1.554 269 c CB 1.643 44.007 42.510 -0.244 0.000 2.117 269 c HN 0.880 nan 8.230 nan 0.000 0.480 270 W N 0.690 122.000 121.300 0.016 0.000 2.962 270 W HA 0.403 5.063 4.660 -0.001 0.000 0.341 270 W C -0.374 176.145 176.519 -0.001 0.000 1.155 270 W CA -0.556 56.791 57.345 0.002 0.000 1.165 270 W CB 0.995 30.446 29.460 -0.015 0.000 1.435 270 W HN 0.669 nan 8.180 nan 0.000 0.546 271 Q N 0.945 120.878 119.800 0.221 0.000 2.369 271 Q HA 0.180 4.520 4.340 -0.001 0.000 0.295 271 Q C 0.472 176.549 176.000 0.128 0.000 1.075 271 Q CA 0.258 56.138 55.803 0.128 0.000 0.941 271 Q CB 0.581 29.378 28.738 0.098 0.000 1.260 271 Q HN 0.412 nan 8.270 nan 0.000 0.417 272 A N 2.124 124.995 122.820 0.086 0.000 2.540 272 A HA 0.310 4.630 4.320 -0.001 0.000 0.264 272 A C 1.224 178.857 177.584 0.081 0.000 1.080 272 A CA 0.799 52.883 52.037 0.079 0.000 0.776 272 A CB -1.008 18.022 19.000 0.050 0.000 1.011 272 A HN 1.026 nan 8.150 nan 0.000 0.514 273 G N 1.856 110.716 108.800 0.100 0.000 2.194 273 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 273 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 273 G C 0.835 175.770 174.900 0.058 0.000 0.987 273 G CA 0.966 46.120 45.100 0.091 0.000 0.635 273 G HN 2.025 nan 8.290 nan 0.000 0.520 274 T N -0.693 113.884 114.554 0.039 0.000 3.186 274 T HA 0.432 4.781 4.350 -0.001 0.000 0.257 274 T C 0.797 175.353 174.700 -0.239 0.000 1.029 274 T CA 0.861 62.943 62.100 -0.029 0.000 0.916 274 T CB 0.213 69.107 68.868 0.043 0.000 1.041 274 T HN 0.350 nan 8.240 nan 0.000 0.562 275 T N 5.894 120.222 114.554 -0.376 0.000 2.871 275 T HA 0.184 4.533 4.350 -0.001 0.000 0.296 275 T C -2.142 171.887 174.700 -1.118 0.000 0.998 275 T CA -0.619 60.847 62.100 -1.056 0.000 1.162 275 T CB 0.739 68.803 68.868 -1.340 0.000 0.947 275 T HN 0.244 nan 8.240 nan 0.000 0.536 276 P HA 0.146 nan 4.420 nan 0.000 0.220 276 P C 0.255 177.376 177.300 -0.298 0.000 1.806 276 P CA -0.412 62.345 63.100 -0.572 0.000 0.976 276 P CB -0.302 31.108 31.700 -0.483 0.000 1.952 277 W N 2.163 123.371 121.300 -0.153 0.000 2.305 277 W HA -0.292 4.368 4.660 0.000 0.000 0.308 277 W C 2.119 178.692 176.519 0.090 0.000 1.226 277 W CA 1.584 58.905 57.345 -0.040 0.000 1.253 277 W CB -1.362 28.053 29.460 -0.075 0.000 1.146 277 W HN 0.297 nan 8.180 nan 0.000 0.507 278 N N 1.461 120.320 118.700 0.265 0.000 2.364 278 N HA -0.199 4.540 4.740 -0.001 0.000 0.183 278 N C 1.482 177.060 175.510 0.113 0.000 1.022 278 N CA 1.894 55.048 53.050 0.173 0.000 0.883 278 N CB -1.040 37.501 38.487 0.090 0.000 0.965 278 N HN 0.431 nan 8.380 nan 0.000 0.438 279 I N -3.721 116.875 120.570 0.045 0.000 2.928 279 I HA 0.190 4.359 4.170 -0.001 0.000 0.266 279 I C -0.413 175.648 176.117 -0.094 0.000 1.234 279 I CA -0.042 61.211 61.300 -0.078 0.000 1.483 279 I CB -0.222 37.655 38.000 -0.206 0.000 1.097 279 I HN -0.154 nan 8.210 nan 0.000 0.455 280 F N 3.754 123.807 119.950 0.172 0.000 2.385 280 F HA 0.519 5.045 4.527 -0.001 0.000 0.336 280 F C -1.965 174.004 175.800 0.281 0.000 1.100 280 F CA -2.652 55.515 58.000 0.278 0.000 1.116 280 F CB 0.375 39.542 39.000 0.278 0.000 1.166 280 F HN -0.114 nan 8.300 nan 0.000 0.511 281 P HA 0.183 nan 4.420 nan 0.000 0.276 281 P C -0.728 176.829 177.300 0.429 0.000 1.244 281 P CA -0.315 63.003 63.100 0.363 0.000 0.801 281 P CB 1.383 33.246 31.700 0.273 0.000 1.006 282 V N -0.146 119.937 119.914 0.282 0.000 2.881 282 V HA 0.416 4.535 4.120 -0.001 0.000 0.303 282 V C 0.121 176.330 176.094 0.192 0.000 1.070 282 V CA -0.361 62.092 62.300 0.254 0.000 1.074 282 V CB 0.028 31.941 31.823 0.151 0.000 1.012 282 V HN 0.288 nan 8.190 nan 0.000 0.482 283 I N 2.835 123.503 120.570 0.164 0.000 2.436 283 I HA 0.478 4.648 4.170 -0.001 0.000 0.289 283 I C -0.098 176.020 176.117 0.003 0.000 1.010 283 I CA -0.158 61.171 61.300 0.049 0.000 1.098 283 I CB 1.979 39.972 38.000 -0.012 0.000 1.266 283 I HN 0.697 nan 8.210 nan 0.000 0.434 284 S N 7.032 122.697 115.700 -0.059 0.000 2.478 284 S HA 0.648 5.117 4.470 -0.001 0.000 0.312 284 S C -0.481 173.999 174.600 -0.199 0.000 1.094 284 S CA -0.631 57.475 58.200 -0.157 0.000 1.081 284 S CB 1.336 64.416 63.200 -0.201 0.000 1.007 284 S HN 0.347 nan 8.310 nan 0.000 0.475 285 L N 3.516 124.559 121.223 -0.300 0.000 2.313 285 L HA 0.530 4.870 4.340 -0.001 0.000 0.283 285 L C -1.258 175.342 176.870 -0.450 0.000 1.013 285 L CA -0.850 53.798 54.840 -0.320 0.000 0.816 285 L CB 0.674 42.535 42.059 -0.329 0.000 1.236 285 L HN 0.589 nan 8.230 nan 0.000 0.419 286 Y N 3.629 123.658 120.300 -0.452 0.000 2.323 286 Y HA 0.564 5.113 4.550 -0.001 0.000 0.331 286 Y C 0.112 175.713 175.900 -0.498 0.000 1.092 286 Y CA -0.387 57.418 58.100 -0.492 0.000 1.150 286 Y CB 1.248 39.470 38.460 -0.396 0.000 1.200 286 Y HN 0.354 nan 8.280 nan 0.000 0.472 287 L N 3.756 124.624 121.223 -0.591 0.000 2.333 287 L HA 0.506 4.846 4.340 -0.001 0.000 0.269 287 L C -0.116 176.555 176.870 -0.331 0.000 1.010 287 L CA -1.159 53.359 54.840 -0.537 0.000 0.818 287 L CB 1.930 43.483 42.059 -0.842 0.000 1.306 287 L HN 0.596 nan 8.230 nan 0.000 0.430 288 M N 1.333 120.884 119.600 -0.080 0.000 2.252 288 M HA 0.209 4.689 4.480 -0.001 0.000 0.348 288 M C 0.521 176.947 176.300 0.211 0.000 1.334 288 M CA 0.290 55.629 55.300 0.065 0.000 1.071 288 M CB 0.721 33.377 32.600 0.092 0.000 1.763 288 M HN 0.741 nan 8.290 nan 0.000 0.452 289 G N 3.075 112.051 108.800 0.292 0.000 2.557 289 G HA2 0.194 4.153 3.960 -0.001 0.000 0.292 289 G HA3 0.194 4.153 3.960 -0.001 0.000 0.292 289 G C 0.138 175.212 174.900 0.290 0.000 1.237 289 G CA -0.428 44.932 45.100 0.434 0.000 0.978 289 G HN 0.869 nan 8.290 nan 0.000 0.498 290 E N -1.363 118.997 120.200 0.267 0.000 2.442 290 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 290 E C 0.429 177.105 176.600 0.126 0.000 1.030 290 E CA 0.155 56.655 56.400 0.166 0.000 0.869 290 E CB 0.482 30.254 29.700 0.121 0.000 0.857 290 E HN 0.091 nan 8.360 nan 0.000 0.505 291 V N 1.923 121.927 119.914 0.150 0.000 2.539 291 V HA 0.090 4.210 4.120 -0.001 0.000 0.292 291 V C 0.480 176.641 176.094 0.112 0.000 1.045 291 V CA -0.563 61.806 62.300 0.115 0.000 0.945 291 V CB 1.646 33.543 31.823 0.123 0.000 0.993 291 V HN 0.016 nan 8.190 nan 0.000 0.464 292 T N 4.976 119.580 114.554 0.082 0.000 2.905 292 T HA 0.020 4.369 4.350 -0.001 0.000 0.299 292 T C 0.914 175.662 174.700 0.080 0.000 1.024 292 T CA 0.432 62.575 62.100 0.073 0.000 1.151 292 T CB -0.288 68.612 68.868 0.053 0.000 0.987 292 T HN 0.863 nan 8.240 nan 0.000 0.535 293 N N 1.095 119.842 118.700 0.079 0.000 2.753 293 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 293 N C -0.253 175.319 175.510 0.103 0.000 1.097 293 N CA 0.971 54.068 53.050 0.078 0.000 0.786 293 N CB -0.853 37.671 38.487 0.061 0.000 1.137 293 N HN 0.735 nan 8.380 nan 0.000 0.566 294 Q N -0.009 119.872 119.800 0.134 0.000 2.312 294 Q HA 0.596 4.936 4.340 -0.001 0.000 0.263 294 Q C -0.049 176.080 176.000 0.215 0.000 0.995 294 Q CA -0.488 55.421 55.803 0.176 0.000 0.853 294 Q CB 1.990 30.851 28.738 0.206 0.000 1.300 294 Q HN 0.346 nan 8.270 nan 0.000 0.448 295 S N 1.328 117.174 115.700 0.243 0.000 2.671 295 S HA 0.856 5.325 4.470 -0.001 0.000 0.299 295 S C -0.806 173.991 174.600 0.327 0.000 1.116 295 S CA -0.713 57.635 58.200 0.245 0.000 0.912 295 S CB 1.179 64.485 63.200 0.176 0.000 1.130 295 S HN 0.531 nan 8.310 nan 0.000 0.501 296 F N -1.135 118.848 119.950 0.054 0.000 2.650 296 F HA 0.893 5.419 4.527 -0.001 0.000 0.320 296 F C -0.625 175.012 175.800 -0.273 0.000 1.091 296 F CA -1.367 56.524 58.000 -0.181 0.000 0.962 296 F CB 1.390 40.017 39.000 -0.620 0.000 1.363 296 F HN 0.918 nan 8.300 nan 0.000 0.482 297 R N 1.962 122.222 120.500 -0.400 0.000 2.750 297 R HA 0.825 5.165 4.340 -0.001 0.000 0.281 297 R C -1.426 174.571 176.300 -0.505 0.000 0.972 297 R CA -0.953 54.649 56.100 -0.830 0.000 0.912 297 R CB 2.335 31.727 30.300 -1.513 0.000 1.187 297 R HN 0.965 nan 8.270 nan 0.000 0.464 298 I N -0.755 119.458 120.570 -0.594 0.000 2.441 298 I HA 0.555 4.725 4.170 -0.001 0.000 0.295 298 I C -1.042 174.936 176.117 -0.233 0.000 0.994 298 I CA -0.690 60.313 61.300 -0.494 0.000 1.144 298 I CB 2.479 39.846 38.000 -1.056 0.000 1.314 298 I HN 0.534 nan 8.210 nan 0.000 0.445 299 T N 7.401 121.985 114.554 0.051 0.000 2.812 299 T HA 0.621 4.971 4.350 -0.001 0.000 0.282 299 T C -0.153 174.668 174.700 0.201 0.000 0.990 299 T CA -0.436 61.709 62.100 0.074 0.000 0.960 299 T CB 1.433 70.304 68.868 0.004 0.000 0.948 299 T HN 0.650 nan 8.240 nan 0.000 0.438 300 I N 0.770 121.440 120.570 0.167 0.000 2.750 300 I HA 0.730 4.900 4.170 -0.001 0.000 0.308 300 I C -0.825 175.379 176.117 0.146 0.000 1.016 300 I CA -1.367 59.998 61.300 0.108 0.000 1.098 300 I CB 1.213 39.308 38.000 0.158 0.000 1.279 300 I HN 0.402 nan 8.210 nan 0.000 0.454 301 L N 2.628 123.889 121.223 0.065 0.000 2.365 301 L HA 0.508 4.848 4.340 -0.001 0.000 0.267 301 L C -1.484 175.297 176.870 -0.150 0.000 1.033 301 L CA -1.771 53.085 54.840 0.027 0.000 0.802 301 L CB 1.174 43.188 42.059 -0.076 0.000 1.267 301 L HN 0.434 nan 8.230 nan 0.000 0.457 302 P HA -0.182 nan 4.420 nan 0.000 0.219 302 P C 0.934 177.912 177.300 -0.538 0.000 1.146 302 P CA 1.215 63.755 63.100 -0.932 0.000 0.808 302 P CB 0.301 31.808 31.700 -0.321 0.000 0.779 303 Q N -0.391 119.067 119.800 -0.570 0.000 2.226 303 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 303 Q C 2.314 178.158 176.000 -0.260 0.000 0.975 303 Q CA 1.616 57.010 55.803 -0.682 0.000 0.866 303 Q CB -0.529 27.720 28.738 -0.815 0.000 0.915 303 Q HN 0.310 nan 8.270 nan 0.000 0.440 304 Q N -1.484 118.206 119.800 -0.182 0.000 2.089 304 Q HA -0.061 4.278 4.340 -0.001 0.000 0.195 304 Q C 1.359 177.384 176.000 0.041 0.000 0.963 304 Q CA 1.176 56.957 55.803 -0.036 0.000 0.834 304 Q CB -0.072 28.670 28.738 0.007 0.000 0.906 304 Q HN 0.706 nan 8.270 nan 0.000 0.452 305 Y N -1.497 118.819 120.300 0.025 0.000 2.490 305 Y HA 0.396 4.946 4.550 -0.001 0.000 0.281 305 Y C -0.234 175.680 175.900 0.023 0.000 1.174 305 Y CA -0.315 57.784 58.100 -0.002 0.000 1.295 305 Y CB -0.050 38.404 38.460 -0.009 0.000 1.062 305 Y HN -0.171 nan 8.280 nan 0.000 0.522 306 L N 3.071 124.259 121.223 -0.058 0.000 2.277 306 L HA 0.441 4.781 4.340 -0.001 0.000 0.284 306 L C 0.034 177.052 176.870 0.246 0.000 1.028 306 L CA -0.525 54.368 54.840 0.088 0.000 0.835 306 L CB 1.026 43.006 42.059 -0.131 0.000 1.215 306 L HN 0.065 nan 8.230 nan 0.000 0.425 307 R N 4.622 125.268 120.500 0.244 0.000 2.298 307 R HA 0.279 4.618 4.340 -0.001 0.000 0.310 307 R C -2.267 174.205 176.300 0.286 0.000 1.068 307 R CA -1.589 54.644 56.100 0.222 0.000 0.957 307 R CB 1.078 31.451 30.300 0.123 0.000 1.003 307 R HN 0.264 nan 8.270 nan 0.000 0.454 308 P HA 0.053 nan 4.420 nan 0.000 0.271 308 P C -0.481 176.789 177.300 -0.049 0.000 1.220 308 P CA -0.000 63.093 63.100 -0.011 0.000 0.768 308 P CB 1.060 32.774 31.700 0.023 0.000 0.848 317 D N 0.112 120.511 120.400 -0.002 0.000 2.450 317 D HA 0.498 5.138 4.640 -0.001 0.000 0.238 317 D C -1.095 175.202 176.300 -0.004 0.000 1.020 317 D CA -0.282 53.725 54.000 0.012 0.000 1.010 317 D CB 1.186 41.980 40.800 -0.010 0.000 1.342 317 D HN 0.356 nan 8.370 nan 0.000 0.530 318 D N 0.120 120.541 120.400 0.035 0.000 2.233 318 D HA 0.404 5.044 4.640 -0.001 0.000 0.240 318 D C -0.514 175.696 176.300 -0.150 0.000 1.074 318 D CA -0.081 53.888 54.000 -0.052 0.000 0.838 318 D CB 0.948 41.814 40.800 0.110 0.000 1.124 318 D HN 0.153 nan 8.370 nan 0.000 0.475 319 c N 2.297 120.632 118.600 -0.441 0.000 2.707 319 c HA 0.671 5.241 4.570 -0.001 0.000 0.313 319 c C -0.946 172.782 174.090 -0.603 0.000 1.209 319 c CA -0.776 55.337 56.329 -0.360 0.000 1.635 319 c CB 0.415 42.814 42.510 -0.186 0.000 2.206 319 c HN 0.553 nan 8.230 nan 0.000 0.485 320 Y N 0.282 120.608 120.300 0.044 0.000 2.504 320 Y HA 0.532 5.081 4.550 -0.001 0.000 0.344 320 Y C -0.186 175.801 175.900 0.146 0.000 1.023 320 Y CA -0.759 57.405 58.100 0.106 0.000 1.020 320 Y CB 1.398 39.948 38.460 0.150 0.000 1.282 320 Y HN 0.593 nan 8.280 nan 0.000 0.454 321 K N 2.486 123.051 120.400 0.276 0.000 2.182 321 K HA 0.465 4.784 4.320 -0.001 0.000 0.262 321 K C -1.218 175.485 176.600 0.172 0.000 0.957 321 K CA -0.628 55.775 56.287 0.193 0.000 0.842 321 K CB 0.822 33.382 32.500 0.101 0.000 1.099 321 K HN 0.588 nan 8.250 nan 0.000 0.438 322 F N 3.823 123.616 119.950 -0.262 0.000 2.533 322 F HA 0.223 4.750 4.527 -0.000 0.000 0.378 322 F C 0.270 176.023 175.800 -0.077 0.000 1.070 322 F CA -0.090 57.697 58.000 -0.355 0.000 1.172 322 F CB 0.645 39.044 39.000 -1.001 0.000 1.085 322 F HN 0.678 nan 8.300 nan 0.000 0.552 323 A N 7.820 130.460 122.820 -0.299 0.000 2.610 323 A HA 0.396 4.715 4.320 -0.001 0.000 0.286 323 A C 0.078 177.465 177.584 -0.328 0.000 1.306 323 A CA -0.276 51.637 52.037 -0.206 0.000 0.942 323 A CB -0.950 18.031 19.000 -0.032 0.000 1.112 323 A HN 0.610 nan 8.150 nan 0.000 0.527 324 I N 1.505 121.627 120.570 -0.748 0.000 2.378 324 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 324 I C 0.043 176.088 176.117 -0.120 0.000 0.992 324 I CA -0.354 60.675 61.300 -0.452 0.000 1.154 324 I CB 2.042 39.720 38.000 -0.537 0.000 1.315 324 I HN 0.301 nan 8.210 nan 0.000 0.448 325 S N 4.366 120.011 115.700 -0.092 0.000 2.661 325 S HA 0.447 4.916 4.470 -0.001 0.000 0.285 325 S C -0.874 173.339 174.600 -0.644 0.000 1.138 325 S CA -0.926 57.064 58.200 -0.350 0.000 0.855 325 S CB 1.993 65.062 63.200 -0.217 0.000 1.136 325 S HN 0.648 nan 8.310 nan 0.000 0.484 326 Q N 0.803 119.983 119.800 -1.032 0.000 2.286 326 Q HA 0.481 4.821 4.340 -0.001 0.000 0.257 326 Q C -0.592 175.232 176.000 -0.293 0.000 0.941 326 Q CA -0.223 55.148 55.803 -0.721 0.000 0.912 326 Q CB 0.924 29.248 28.738 -0.690 0.000 1.192 326 Q HN 0.717 nan 8.270 nan 0.000 0.410 327 S N 1.466 117.070 115.700 -0.160 0.000 2.509 327 S HA 0.294 4.764 4.470 -0.001 0.000 0.297 327 S C 0.446 174.995 174.600 -0.084 0.000 1.118 327 S CA -0.262 57.874 58.200 -0.107 0.000 1.074 327 S CB 1.236 64.386 63.200 -0.085 0.000 1.038 327 S HN 0.747 nan 8.310 nan 0.000 0.498 328 S N 1.556 117.206 115.700 -0.083 0.000 2.556 328 S HA 0.089 4.558 4.470 -0.001 0.000 0.216 328 S C 0.814 175.342 174.600 -0.121 0.000 0.970 328 S CA 0.372 58.526 58.200 -0.076 0.000 0.912 328 S CB -0.155 63.015 63.200 -0.050 0.000 0.790 328 S HN 0.841 nan 8.310 nan 0.000 0.504 329 T N -1.802 112.669 114.554 -0.137 0.000 3.442 329 T HA 0.622 4.972 4.350 -0.001 0.000 0.295 329 T C 0.761 175.345 174.700 -0.193 0.000 1.007 329 T CA 0.003 62.001 62.100 -0.169 0.000 0.962 329 T CB 0.006 68.788 68.868 -0.142 0.000 1.187 329 T HN 1.175 nan 8.240 nan 0.000 0.490 330 G N 1.262 109.948 108.800 -0.190 0.000 2.728 330 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.294 330 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.294 330 G C -0.377 174.479 174.900 -0.074 0.000 1.342 330 G CA -0.651 44.368 45.100 -0.135 0.000 0.866 330 G HN 0.552 nan 8.290 nan 0.000 0.534 331 T N 0.148 114.689 114.554 -0.022 0.000 2.888 331 T HA 0.443 4.792 4.350 -0.001 0.000 0.301 331 T C 0.486 175.164 174.700 -0.036 0.000 1.001 331 T CA 0.283 62.380 62.100 -0.005 0.000 1.147 331 T CB 1.176 70.062 68.868 0.030 0.000 0.931 331 T HN 1.134 nan 8.240 nan 0.000 0.541 332 V N 5.521 125.414 119.914 -0.034 0.000 2.349 332 V HA 0.290 4.410 4.120 -0.001 0.000 0.284 332 V C 0.113 176.213 176.094 0.010 0.000 1.014 332 V CA -0.666 61.615 62.300 -0.031 0.000 0.826 332 V CB 1.171 32.961 31.823 -0.055 0.000 1.009 332 V HN 0.904 nan 8.190 nan 0.000 0.431 333 M N 4.698 124.323 119.600 0.042 0.000 2.725 333 M HA 0.368 4.847 4.480 -0.001 0.000 0.322 333 M C 0.996 177.360 176.300 0.106 0.000 1.393 333 M CA 0.176 55.523 55.300 0.078 0.000 1.452 333 M CB 0.368 33.030 32.600 0.104 0.000 1.242 333 M HN 0.769 nan 8.290 nan 0.000 0.487 334 G N 0.903 109.754 108.800 0.085 0.000 2.574 334 G HA2 0.510 4.469 3.960 -0.001 0.000 0.248 334 G HA3 0.510 4.469 3.960 -0.001 0.000 0.248 334 G C 0.890 175.863 174.900 0.121 0.000 1.422 334 G CA -0.003 45.152 45.100 0.092 0.000 1.051 334 G HN 0.669 nan 8.290 nan 0.000 0.560 335 A N -1.414 121.483 122.820 0.128 0.000 1.978 335 A HA -0.018 4.302 4.320 -0.001 0.000 0.220 335 A C 2.535 180.205 177.584 0.143 0.000 1.170 335 A CA 2.007 54.142 52.037 0.162 0.000 0.636 335 A CB -0.740 18.401 19.000 0.234 0.000 0.810 335 A HN 0.487 nan 8.150 nan 0.000 0.448 336 V N 0.309 120.294 119.914 0.119 0.000 2.324 336 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 336 V C 2.425 178.597 176.094 0.131 0.000 1.060 336 V CA 1.998 64.365 62.300 0.111 0.000 1.042 336 V CB -0.550 31.328 31.823 0.092 0.000 0.650 336 V HN 0.540 nan 8.190 nan 0.000 0.450 337 I N -0.827 119.840 120.570 0.162 0.000 2.235 337 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 337 I C 2.426 178.750 176.117 0.344 0.000 1.085 337 I CA 1.763 63.217 61.300 0.256 0.000 1.378 337 I CB -0.842 37.291 38.000 0.220 0.000 1.076 337 I HN 0.299 nan 8.210 nan 0.000 0.415 338 M N 0.057 119.822 119.600 0.274 0.000 2.267 338 M HA -0.202 4.277 4.480 -0.001 0.000 0.263 338 M C 1.729 178.119 176.300 0.150 0.000 1.063 338 M CA 1.496 56.956 55.300 0.266 0.000 1.090 338 M CB -0.513 32.184 32.600 0.162 0.000 1.392 338 M HN 0.226 nan 8.290 nan 0.000 0.422 339 E N -0.083 120.163 120.200 0.077 0.000 2.478 339 E HA -0.055 4.295 4.350 -0.001 0.000 0.198 339 E C 1.958 178.494 176.600 -0.106 0.000 1.046 339 E CA 0.515 56.923 56.400 0.014 0.000 0.870 339 E CB -0.089 29.649 29.700 0.065 0.000 0.818 339 E HN 0.606 nan 8.360 nan 0.000 0.527 340 G N 0.130 108.717 108.800 -0.355 0.000 2.623 340 G HA2 0.025 3.984 3.960 -0.001 0.000 0.214 340 G HA3 0.025 3.984 3.960 -0.001 0.000 0.214 340 G C 0.226 174.442 174.900 -1.141 0.000 1.138 340 G CA 0.066 44.597 45.100 -0.949 0.000 0.794 340 G HN 0.010 nan 8.290 nan 0.000 0.535 341 F N -2.458 117.523 119.950 0.052 0.000 2.613 341 F HA 0.485 5.012 4.527 -0.001 0.000 0.314 341 F C -0.960 174.910 175.800 0.116 0.000 1.075 341 F CA -1.692 56.359 58.000 0.085 0.000 0.945 341 F CB 1.526 40.632 39.000 0.178 0.000 1.310 341 F HN -0.122 nan 8.300 nan 0.000 0.467 342 Y N 2.166 122.547 120.300 0.136 0.000 2.350 342 Y HA 0.636 5.185 4.550 -0.001 0.000 0.340 342 Y C -0.905 174.883 175.900 -0.187 0.000 1.006 342 Y CA -1.423 56.664 58.100 -0.021 0.000 1.166 342 Y CB 0.860 39.298 38.460 -0.037 0.000 1.168 342 Y HN 0.290 nan 8.280 nan 0.000 0.502 343 V N 7.398 127.040 119.914 -0.453 0.000 2.378 343 V HA 0.357 4.477 4.120 -0.001 0.000 0.288 343 V C -0.710 174.819 176.094 -0.942 0.000 1.016 343 V CA -1.014 60.799 62.300 -0.812 0.000 0.840 343 V CB 1.384 32.800 31.823 -0.677 0.000 0.994 343 V HN 0.538 nan 8.190 nan 0.000 0.431 344 V N 5.624 124.911 119.914 -1.045 0.000 2.350 344 V HA 0.426 4.546 4.120 -0.001 0.000 0.276 344 V C -0.426 175.157 176.094 -0.851 0.000 1.028 344 V CA -0.314 61.505 62.300 -0.801 0.000 0.860 344 V CB 1.035 32.517 31.823 -0.567 0.000 0.990 344 V HN 0.700 nan 8.190 nan 0.000 0.453 345 F N 2.999 122.420 119.950 -0.882 0.000 2.351 345 F HA 0.306 4.833 4.527 -0.001 0.000 0.362 345 F C 0.683 176.100 175.800 -0.638 0.000 1.131 345 F CA -0.399 57.014 58.000 -0.978 0.000 1.187 345 F CB 0.614 38.477 39.000 -1.894 0.000 1.434 345 F HN 0.421 nan 8.300 nan 0.000 0.553 346 D N 3.360 123.634 120.400 -0.210 0.000 2.524 346 D HA 0.162 4.801 4.640 -0.001 0.000 0.222 346 D C 1.294 177.606 176.300 0.020 0.000 1.142 346 D CA -0.046 53.896 54.000 -0.096 0.000 0.973 346 D CB 0.319 41.050 40.800 -0.114 0.000 1.025 346 D HN 0.443 nan 8.370 nan 0.000 0.519 347 R N 1.573 122.123 120.500 0.083 0.000 2.092 347 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 347 R C 2.084 178.489 176.300 0.176 0.000 1.119 347 R CA 1.281 57.521 56.100 0.233 0.000 0.970 347 R CB 0.004 30.472 30.300 0.281 0.000 0.864 347 R HN 0.350 nan 8.270 nan 0.000 0.440 348 A N 1.256 124.145 122.820 0.114 0.000 1.940 348 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 348 A C 1.727 179.334 177.584 0.037 0.000 1.176 348 A CA 1.296 53.380 52.037 0.079 0.000 0.631 348 A CB -0.184 18.850 19.000 0.057 0.000 0.814 348 A HN 0.213 nan 8.150 nan 0.000 0.446 349 R N -1.550 118.948 120.500 -0.002 0.000 2.507 349 R HA 0.211 4.550 4.340 -0.001 0.000 0.298 349 R C -0.086 176.205 176.300 -0.016 0.000 0.999 349 R CA 0.092 56.166 56.100 -0.043 0.000 1.082 349 R CB 0.072 30.291 30.300 -0.135 0.000 1.246 349 R HN 0.473 nan 8.270 nan 0.000 0.553 350 K N 2.181 122.609 120.400 0.048 0.000 3.278 350 K HA -0.236 4.084 4.320 -0.001 0.000 0.270 350 K C -1.017 175.633 176.600 0.084 0.000 0.955 350 K CA 0.844 57.185 56.287 0.089 0.000 0.723 350 K CB -0.619 31.916 32.500 0.057 0.000 1.382 350 K HN 0.434 nan 8.250 nan 0.000 0.461 351 R N -0.009 120.532 120.500 0.070 0.000 2.739 351 R HA 0.595 4.935 4.340 -0.001 0.000 0.271 351 R C -0.760 175.584 176.300 0.074 0.000 1.010 351 R CA -1.163 54.989 56.100 0.086 0.000 0.897 351 R CB 1.175 31.482 30.300 0.011 0.000 1.236 351 R HN 0.062 nan 8.270 nan 0.000 0.466 352 I N 1.287 121.910 120.570 0.088 0.000 2.406 352 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 352 I C 0.158 176.190 176.117 -0.142 0.000 0.999 352 I CA -0.943 60.242 61.300 -0.192 0.000 1.124 352 I CB 2.123 39.920 38.000 -0.339 0.000 1.289 352 I HN 0.885 nan 8.210 nan 0.000 0.441 353 G N 5.234 113.731 108.800 -0.505 0.000 2.389 353 G HA2 0.720 4.680 3.960 -0.001 0.000 0.328 353 G HA3 0.720 4.680 3.960 -0.001 0.000 0.328 353 G C -1.351 172.975 174.900 -0.957 0.000 1.133 353 G CA -0.249 44.287 45.100 -0.940 0.000 0.891 353 G HN 0.362 nan 8.290 nan 0.000 0.485 354 F N 0.336 119.947 119.950 -0.565 0.000 2.547 354 F HA 0.706 5.233 4.527 -0.001 0.000 0.316 354 F C 0.396 176.020 175.800 -0.293 0.000 1.121 354 F CA -0.530 57.246 58.000 -0.372 0.000 0.911 354 F CB 2.699 41.512 39.000 -0.311 0.000 1.179 354 F HN 0.720 nan 8.300 nan 0.000 0.443 355 A N 1.618 124.452 122.820 0.024 0.000 2.515 355 A HA 0.782 5.101 4.320 -0.001 0.000 0.296 355 A C -1.348 176.447 177.584 0.352 0.000 1.094 355 A CA -0.867 51.247 52.037 0.129 0.000 0.718 355 A CB 1.234 20.196 19.000 -0.062 0.000 1.307 355 A HN 0.455 nan 8.150 nan 0.000 0.408 356 V N 1.836 121.941 119.914 0.318 0.000 2.540 356 V HA 0.194 4.314 4.120 -0.001 0.000 0.297 356 V C 1.177 177.375 176.094 0.172 0.000 1.024 356 V CA 0.515 62.930 62.300 0.191 0.000 1.105 356 V CB 0.964 32.832 31.823 0.075 0.000 0.938 356 V HN 0.912 nan 8.190 nan 0.000 0.482 357 S N 4.538 120.286 115.700 0.081 0.000 2.531 357 S HA 0.347 4.816 4.470 -0.001 0.000 0.279 357 S C 1.318 176.024 174.600 0.177 0.000 1.305 357 S CA -0.163 58.120 58.200 0.139 0.000 1.058 357 S CB 1.214 64.467 63.200 0.090 0.000 0.899 357 S HN 0.994 nan 8.310 nan 0.000 0.493 358 A N 3.501 126.372 122.820 0.085 0.000 2.172 358 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 358 A C 1.925 179.527 177.584 0.030 0.000 1.154 358 A CA 1.254 53.313 52.037 0.038 0.000 0.701 358 A CB -1.135 17.840 19.000 -0.042 0.000 0.789 358 A HN 1.266 nan 8.150 nan 0.000 0.465 359 c N -1.095 117.531 118.600 0.042 0.000 3.183 359 c HA 0.329 4.898 4.570 -0.001 0.000 0.285 359 c C 0.978 175.072 174.090 0.007 0.000 1.313 359 c CA -0.211 56.121 56.329 0.006 0.000 1.711 359 c CB -1.774 40.735 42.510 -0.002 0.000 2.135 359 c HN 0.685 nan 8.230 nan 0.000 0.651 360 H N 0.973 120.032 119.070 -0.018 0.000 2.790 360 H HA 0.425 4.981 4.556 -0.001 0.000 0.358 360 H C -0.660 174.689 175.328 0.036 0.000 1.103 360 H CA 0.085 56.109 56.048 -0.040 0.000 1.426 360 H CB 0.696 30.375 29.762 -0.139 0.000 1.424 360 H HN 0.163 nan 8.280 nan 0.000 0.599 361 V N 6.288 126.147 119.914 -0.092 0.000 2.508 361 V HA 0.157 4.277 4.120 -0.001 0.000 0.281 361 V C 0.638 176.598 176.094 -0.224 0.000 1.041 361 V CA 0.120 62.294 62.300 -0.209 0.000 1.016 361 V CB -0.062 31.655 31.823 -0.176 0.000 0.984 361 V HN 1.024 nan 8.190 nan 0.000 0.478 362 H N 2.586 121.395 119.070 -0.435 0.000 2.928 362 H HA 0.625 5.181 4.556 -0.001 0.000 0.285 362 H C -1.246 173.861 175.328 -0.368 0.000 1.438 362 H CA -0.933 54.878 56.048 -0.394 0.000 1.176 362 H CB 1.680 31.266 29.762 -0.293 0.000 1.864 362 H HN 0.626 nan 8.280 nan 0.000 0.567 363 D N -1.118 119.126 120.400 -0.260 0.000 2.616 363 D HA 0.113 4.752 4.640 -0.001 0.000 0.260 363 D C 0.927 177.121 176.300 -0.176 0.000 1.158 363 D CA -0.801 53.050 54.000 -0.247 0.000 1.085 363 D CB 1.443 42.179 40.800 -0.105 0.000 1.222 363 D HN 0.644 nan 8.370 nan 0.000 0.626 364 E N -1.170 118.835 120.200 -0.325 0.000 2.268 364 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 364 E C 0.697 176.931 176.600 -0.610 0.000 0.995 364 E CA 0.784 56.840 56.400 -0.573 0.000 0.836 364 E CB -0.039 29.106 29.700 -0.925 0.000 0.763 364 E HN 0.567 nan 8.360 nan 0.000 0.491 365 F N -0.549 119.435 119.950 0.056 0.000 2.720 365 F HA 0.334 4.861 4.527 -0.001 0.000 0.301 365 F C 0.912 176.747 175.800 0.058 0.000 1.103 365 F CA -0.208 57.825 58.000 0.054 0.000 1.291 365 F CB 0.770 39.800 39.000 0.049 0.000 1.086 365 F HN -0.328 nan 8.300 nan 0.000 0.592 366 R N -0.478 120.135 120.500 0.188 0.000 2.698 366 R HA 0.507 4.847 4.340 -0.001 0.000 0.275 366 R C -1.069 175.288 176.300 0.095 0.000 1.001 366 R CA -0.465 55.715 56.100 0.132 0.000 0.896 366 R CB 2.453 32.831 30.300 0.131 0.000 1.218 366 R HN -0.149 nan 8.270 nan 0.000 0.462 367 T N 0.238 114.815 114.554 0.039 0.000 2.906 367 T HA 0.634 4.983 4.350 -0.001 0.000 0.295 367 T C -0.624 174.070 174.700 -0.011 0.000 1.061 367 T CA -0.373 61.727 62.100 0.001 0.000 1.000 367 T CB 1.531 70.317 68.868 -0.136 0.000 1.103 367 T HN 0.675 nan 8.240 nan 0.000 0.486 368 A N 2.013 124.746 122.820 -0.145 0.000 2.448 368 A HA 0.713 5.033 4.320 -0.001 0.000 0.239 368 A C 0.434 177.910 177.584 -0.180 0.000 1.080 368 A CA 0.180 52.016 52.037 -0.335 0.000 0.779 368 A CB -0.388 18.093 19.000 -0.866 0.000 1.026 368 A HN 1.467 nan 8.150 nan 0.000 0.499 369 A N 0.139 122.976 122.820 0.028 0.000 2.572 369 A HA 0.663 4.983 4.320 -0.001 0.000 0.295 369 A C -1.233 176.454 177.584 0.170 0.000 1.072 369 A CA -0.419 51.668 52.037 0.083 0.000 0.691 369 A CB 1.576 20.597 19.000 0.036 0.000 1.291 369 A HN 1.434 nan 8.150 nan 0.000 0.404 370 V N 1.564 121.548 119.914 0.117 0.000 2.524 370 V HA 0.537 4.656 4.120 -0.001 0.000 0.297 370 V C -0.622 175.453 176.094 -0.033 0.000 1.035 370 V CA -0.291 62.036 62.300 0.045 0.000 0.867 370 V CB 1.251 33.154 31.823 0.134 0.000 1.004 370 V HN 0.965 nan 8.190 nan 0.000 0.426 371 E N 2.240 122.333 120.200 -0.180 0.000 2.340 371 E HA 0.867 5.217 4.350 -0.001 0.000 0.273 371 E C -0.011 176.254 176.600 -0.559 0.000 0.891 371 E CA -0.573 55.689 56.400 -0.229 0.000 0.757 371 E CB 2.873 32.578 29.700 0.009 0.000 1.231 371 E HN 0.916 nan 8.360 nan 0.000 0.439 372 G N 1.477 109.737 108.800 -0.901 0.000 2.430 372 G HA2 0.418 4.378 3.960 -0.001 0.000 0.300 372 G HA3 0.418 4.378 3.960 -0.001 0.000 0.300 372 G C -2.965 171.514 174.900 -0.702 0.000 1.330 372 G CA -0.777 43.565 45.100 -1.263 0.000 0.813 372 G HN 0.368 nan 8.290 nan 0.000 0.487 373 P HA 0.738 nan 4.420 nan 0.000 0.283 373 P C -1.474 175.441 177.300 -0.642 0.000 1.271 373 P CA -0.552 62.298 63.100 -0.417 0.000 0.841 373 P CB 1.254 32.995 31.700 0.068 0.000 1.122 374 F N -0.924 119.036 119.950 0.017 0.000 2.520 374 F HA 0.280 4.806 4.527 -0.001 0.000 0.322 374 F C 0.299 176.127 175.800 0.047 0.000 1.103 374 F CA -1.189 56.840 58.000 0.048 0.000 0.926 374 F CB 1.773 40.836 39.000 0.105 0.000 1.154 374 F HN -0.075 nan 8.300 nan 0.000 0.453 375 V N 2.520 122.548 119.914 0.189 0.000 2.446 375 V HA 0.214 4.334 4.120 -0.001 0.000 0.276 375 V C -0.116 176.037 176.094 0.099 0.000 1.030 375 V CA 0.321 62.692 62.300 0.118 0.000 1.033 375 V CB 0.257 32.128 31.823 0.080 0.000 0.993 375 V HN 0.818 nan 8.190 nan 0.000 0.477 376 T N 6.822 121.425 114.554 0.082 0.000 2.949 376 T HA 0.516 4.865 4.350 -0.001 0.000 0.300 376 T C -0.334 174.389 174.700 0.038 0.000 0.988 376 T CA -0.470 61.654 62.100 0.040 0.000 0.993 376 T CB 0.901 69.788 68.868 0.031 0.000 0.984 376 T HN 0.316 nan 8.240 nan 0.000 0.442 377 L N 2.136 123.372 121.223 0.022 0.000 2.439 377 L HA 0.419 4.759 4.340 -0.001 0.000 0.259 377 L C 0.320 177.202 176.870 0.019 0.000 1.129 377 L CA -0.705 54.148 54.840 0.023 0.000 0.803 377 L CB 0.323 42.391 42.059 0.016 0.000 1.161 377 L HN 0.658 nan 8.230 nan 0.000 0.462 378 D N 0.786 121.199 120.400 0.021 0.000 2.811 378 D HA -0.233 4.407 4.640 -0.001 0.000 0.231 378 D C 1.161 177.476 176.300 0.025 0.000 1.157 378 D CA 0.830 54.842 54.000 0.019 0.000 0.716 378 D CB -0.663 40.143 40.800 0.010 0.000 1.077 378 D HN 0.590 nan 8.370 nan 0.000 0.428 379 M N -0.197 119.423 119.600 0.035 0.000 2.159 379 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 379 M C 2.324 178.653 176.300 0.049 0.000 1.063 379 M CA 1.803 57.129 55.300 0.044 0.000 1.110 379 M CB -0.199 32.434 32.600 0.055 0.000 1.374 379 M HN 0.116 nan 8.290 nan 0.000 0.411 380 E N 0.555 120.781 120.200 0.044 0.000 2.219 380 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 380 E C 0.853 177.475 176.600 0.037 0.000 0.998 380 E CA 1.600 58.025 56.400 0.042 0.000 0.818 380 E CB -0.867 28.852 29.700 0.032 0.000 0.741 380 E HN 0.480 nan 8.360 nan 0.000 0.477 381 D N 0.188 120.606 120.400 0.030 0.000 2.348 381 D HA -0.027 4.612 4.640 -0.001 0.000 0.216 381 D C 1.527 177.852 176.300 0.042 0.000 0.970 381 D CA 0.675 54.690 54.000 0.024 0.000 0.889 381 D CB -0.287 40.521 40.800 0.012 0.000 0.912 381 D HN 0.293 nan 8.370 nan 0.000 0.524 382 c N 0.774 119.408 118.600 0.057 0.000 2.468 382 c HA 0.147 4.716 4.570 -0.001 0.000 0.277 382 c C 1.693 175.856 174.090 0.122 0.000 1.400 382 c CA -0.242 56.136 56.329 0.082 0.000 1.770 382 c CB -1.012 41.555 42.510 0.095 0.000 1.905 382 c HN 0.222 nan 8.230 nan 0.000 0.519 383 G N -0.888 107.979 108.800 0.113 0.000 2.441 383 G HA2 0.260 4.220 3.960 -0.001 0.000 0.243 383 G HA3 0.260 4.220 3.960 -0.001 0.000 0.243 383 G C -0.819 174.188 174.900 0.178 0.000 1.281 383 G CA 0.057 45.243 45.100 0.143 0.000 0.854 383 G HN 0.444 nan 8.290 nan 0.000 0.560 384 Y N 2.845 123.213 120.300 0.113 0.000 2.452 384 Y HA 0.169 4.719 4.550 -0.001 0.000 0.348 384 Y C 1.106 177.064 175.900 0.096 0.000 0.985 384 Y CA -0.779 57.398 58.100 0.128 0.000 1.214 384 Y CB -0.156 38.443 38.460 0.233 0.000 1.136 384 Y HN 0.659 nan 8.280 nan 0.000 0.523 385 N N 0.000 118.461 118.700 -0.399 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.897 53.050 -0.255 0.000 0.885 385 N CB 0.000 38.345 38.487 -0.237 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667