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 2dyb_1_A DATA FIRST_RESID 9 DATA SEQUENCE AESDFEQLPD DVAISANIAD IEEKRGFTSH FVFVIEVKTK GGSKYLIYRR DATA SEQUENCE YRQFHALQSK LEERFGXXXX XXXXXXTLPT LPAKVYVGVK QEIAEMRIPA DATA SEQUENCE LNAYMKSLLS LPVWVLMDED VRIFFYQSPY DSEQVPQALR RLRPRXXXXX DATA SEQUENCE XXXXXXXXXX RMAAPRAEAL FDFTGNSKLE LNFKAGDVIF LLSRINKDWL DATA SEQUENCE EGTVRGATGI FPLSFVKILK DFPEEDDPTN WLRCYYYEDT ISTIKDIAVE DATA SEQUENCE EDLSSTPLLK DLLELTRREF QREDIALNYR DAEGDLVRLL SDEDVALMVR DATA SEQUENCE QARGLPSQKR LFPWKLHITQ KD 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.631 177.584 0.079 0.000 1.274 9 A CA 0.000 52.075 52.037 0.063 0.000 0.836 9 A CB 0.000 19.013 19.000 0.022 0.000 0.831 10 E N 0.168 120.395 120.200 0.046 0.000 2.007 10 E HA -0.150 4.202 4.350 0.003 0.000 0.203 10 E C 2.465 179.118 176.600 0.089 0.000 1.020 10 E CA 3.409 59.837 56.400 0.047 0.000 0.845 10 E CB -1.586 28.130 29.700 0.026 0.000 0.779 10 E HN 1.648 nan 8.360 nan 0.000 0.466 11 S N 1.000 116.743 115.700 0.072 0.000 2.368 11 S HA -0.003 4.469 4.470 0.003 0.000 0.225 11 S C 2.352 177.008 174.600 0.093 0.000 1.030 11 S CA 2.845 61.088 58.200 0.073 0.000 0.999 11 S CB -1.375 61.856 63.200 0.051 0.000 0.844 11 S HN 0.947 nan 8.310 nan 0.000 0.459 12 D N 0.422 120.881 120.400 0.098 0.000 2.154 12 D HA -0.180 4.462 4.640 0.003 0.000 0.190 12 D C 1.692 178.061 176.300 0.114 0.000 1.003 12 D CA 1.825 55.887 54.000 0.103 0.000 0.849 12 D CB -0.762 40.105 40.800 0.111 0.000 0.942 12 D HN 0.508 nan 8.370 nan 0.000 0.446 13 F N 0.926 120.879 119.950 0.004 0.000 1.992 13 F HA 0.093 4.622 4.527 0.003 0.000 0.292 13 F C 2.749 178.552 175.800 0.004 0.000 1.192 13 F CA 2.045 60.044 58.000 -0.003 0.000 1.157 13 F CB -0.595 38.400 39.000 -0.009 0.000 0.981 13 F HN 0.153 nan 8.300 nan 0.000 0.483 14 E N -0.315 120.052 120.200 0.279 0.000 2.332 14 E HA -0.423 3.929 4.350 0.003 0.000 0.223 14 E C 2.055 178.677 176.600 0.036 0.000 1.095 14 E CA 2.454 58.942 56.400 0.147 0.000 0.897 14 E CB -0.646 29.128 29.700 0.124 0.000 0.763 14 E HN 0.656 nan 8.360 nan 0.000 0.464 15 Q N -0.140 119.668 119.800 0.013 0.000 2.369 15 Q HA 0.293 4.635 4.340 0.003 0.000 0.206 15 Q C 1.133 177.103 176.000 -0.049 0.000 0.963 15 Q CA 1.343 57.142 55.803 -0.006 0.000 0.894 15 Q CB -0.925 27.820 28.738 0.011 0.000 0.965 15 Q HN 0.403 nan 8.270 nan 0.000 0.475 16 L N 1.822 122.965 121.223 -0.135 0.000 2.290 16 L HA 0.623 4.965 4.340 0.003 0.000 0.284 16 L C -1.872 174.908 176.870 -0.151 0.000 1.078 16 L CA -2.105 52.622 54.840 -0.188 0.000 0.815 16 L CB 0.310 42.147 42.059 -0.369 0.000 1.162 16 L HN 0.245 nan 8.230 nan 0.000 0.435 17 P HA 0.061 nan 4.420 nan 0.000 0.270 17 P C -0.348 176.933 177.300 -0.033 0.000 1.227 17 P CA -0.034 63.049 63.100 -0.028 0.000 0.788 17 P CB 0.904 32.611 31.700 0.011 0.000 0.926 18 D N 0.330 120.737 120.400 0.010 0.000 2.269 18 D HA -0.123 4.519 4.640 0.003 0.000 0.208 18 D C 1.110 177.442 176.300 0.054 0.000 0.963 18 D CA 1.199 55.216 54.000 0.029 0.000 0.864 18 D CB -0.340 40.488 40.800 0.047 0.000 0.936 18 D HN 0.531 nan 8.370 nan 0.000 0.505 19 D N 0.173 120.623 120.400 0.082 0.000 2.349 19 D HA -0.068 4.574 4.640 0.003 0.000 0.224 19 D C 0.826 177.207 176.300 0.135 0.000 1.029 19 D CA -0.170 53.921 54.000 0.151 0.000 0.879 19 D CB -0.313 40.614 40.800 0.211 0.000 0.906 19 D HN -0.056 nan 8.370 nan 0.000 0.528 20 V N 0.734 120.667 119.914 0.032 0.000 2.585 20 V HA 0.407 4.529 4.120 0.003 0.000 0.296 20 V C 0.364 176.411 176.094 -0.078 0.000 1.035 20 V CA -0.492 61.778 62.300 -0.049 0.000 1.084 20 V CB 0.212 31.953 31.823 -0.137 0.000 0.953 20 V HN 0.395 nan 8.190 nan 0.000 0.483 21 A N 6.622 129.359 122.820 -0.137 0.000 2.440 21 A HA 0.488 4.810 4.320 0.003 0.000 0.251 21 A C 0.743 178.184 177.584 -0.239 0.000 1.089 21 A CA 0.198 52.097 52.037 -0.230 0.000 0.779 21 A CB 0.184 18.910 19.000 -0.457 0.000 1.022 21 A HN 1.250 nan 8.150 nan 0.000 0.492 22 I N -0.207 120.262 120.570 -0.169 0.000 4.323 22 I HA 0.307 4.479 4.170 0.003 0.000 0.328 22 I C 0.424 176.468 176.117 -0.122 0.000 1.310 22 I CA 0.478 61.721 61.300 -0.096 0.000 1.186 22 I CB 0.404 38.421 38.000 0.029 0.000 1.130 22 I HN 0.519 nan 8.210 nan 0.000 0.411 23 S N 1.449 117.055 115.700 -0.157 0.000 2.592 23 S HA 0.801 5.273 4.470 0.003 0.000 0.275 23 S C -0.813 173.718 174.600 -0.115 0.000 1.169 23 S CA -0.044 58.085 58.200 -0.118 0.000 0.958 23 S CB 1.961 65.120 63.200 -0.069 0.000 1.095 23 S HN 0.451 nan 8.310 nan 0.000 0.471 24 A N 3.687 126.478 122.820 -0.049 0.000 2.763 24 A HA 0.653 4.975 4.320 0.003 0.000 0.325 24 A C -0.704 176.948 177.584 0.115 0.000 1.209 24 A CA -0.760 51.320 52.037 0.072 0.000 0.764 24 A CB 0.201 19.367 19.000 0.277 0.000 1.120 24 A HN 0.737 nan 8.150 nan 0.000 0.463 25 N N 1.567 120.306 118.700 0.066 0.000 2.430 25 N HA 0.403 5.145 4.740 0.003 0.000 0.292 25 N C -0.213 175.346 175.510 0.082 0.000 1.051 25 N CA -0.339 52.751 53.050 0.067 0.000 0.917 25 N CB 1.580 40.086 38.487 0.033 0.000 1.164 25 N HN 0.576 nan 8.380 nan 0.000 0.484 26 I N 1.306 121.936 120.570 0.099 0.000 2.648 26 I HA -0.035 4.137 4.170 0.003 0.000 0.284 26 I C 1.218 177.385 176.117 0.083 0.000 1.153 26 I CA 0.163 61.535 61.300 0.120 0.000 1.426 26 I CB 0.817 38.912 38.000 0.159 0.000 1.381 26 I HN 0.613 nan 8.210 nan 0.000 0.571 27 A N 4.470 127.328 122.820 0.063 0.000 2.259 27 A HA 0.198 4.520 4.320 0.003 0.000 0.213 27 A C 0.322 177.932 177.584 0.043 0.000 1.209 27 A CA 0.325 52.386 52.037 0.039 0.000 0.910 27 A CB 0.324 19.331 19.000 0.012 0.000 0.946 27 A HN 0.777 nan 8.150 nan 0.000 0.497 28 D N -3.068 117.366 120.400 0.056 0.000 2.755 28 D HA 0.442 5.084 4.640 0.003 0.000 0.277 28 D C -1.650 174.699 176.300 0.081 0.000 1.261 28 D CA 0.460 54.495 54.000 0.060 0.000 0.759 28 D CB 1.328 42.144 40.800 0.026 0.000 1.279 28 D HN 0.540 nan 8.370 nan 0.000 0.420 29 I N -0.852 119.768 120.570 0.084 0.000 2.509 29 I HA 0.850 5.022 4.170 0.003 0.000 0.293 29 I C 0.095 176.264 176.117 0.087 0.000 1.020 29 I CA 0.009 61.358 61.300 0.081 0.000 1.088 29 I CB 1.043 39.120 38.000 0.127 0.000 1.267 29 I HN 0.630 nan 8.210 nan 0.000 0.430 30 E N 2.653 122.858 120.200 0.009 0.000 2.317 30 E HA 0.706 5.058 4.350 0.003 0.000 0.270 30 E C -0.778 175.534 176.600 -0.481 0.000 0.885 30 E CA -0.513 55.816 56.400 -0.118 0.000 0.760 30 E CB 1.410 31.087 29.700 -0.039 0.000 1.227 30 E HN 1.073 nan 8.360 nan 0.000 0.434 31 E N 1.583 121.363 120.200 -0.702 0.000 2.115 31 E HA 0.317 4.668 4.350 0.003 0.000 0.282 31 E C -0.859 175.387 176.600 -0.591 0.000 0.987 31 E CA -0.687 55.058 56.400 -1.092 0.000 0.797 31 E CB 0.552 29.645 29.700 -1.011 0.000 1.086 31 E HN 0.220 nan 8.360 nan 0.000 0.397 32 K N 2.957 123.001 120.400 -0.594 0.000 2.265 32 K HA 0.258 4.580 4.320 0.003 0.000 0.267 32 K C -0.188 176.150 176.600 -0.436 0.000 0.994 32 K CA -0.453 55.560 56.287 -0.457 0.000 0.860 32 K CB 1.395 33.628 32.500 -0.445 0.000 1.099 32 K HN 0.516 nan 8.250 nan 0.000 0.448 33 R N 2.341 122.661 120.500 -0.299 0.000 3.247 33 R HA 0.254 4.596 4.340 0.003 0.000 0.212 33 R C 0.764 176.932 176.300 -0.219 0.000 1.604 33 R CA 0.351 56.315 56.100 -0.226 0.000 1.279 33 R CB -0.859 29.327 30.300 -0.190 0.000 1.277 33 R HN 0.752 nan 8.270 nan 0.000 0.669 34 G N -0.445 108.238 108.800 -0.195 0.000 2.714 34 G HA2 0.412 4.374 3.960 0.003 0.000 0.197 34 G HA3 0.412 4.374 3.960 0.003 0.000 0.197 34 G C 0.749 175.590 174.900 -0.099 0.000 1.449 34 G CA -0.240 44.756 45.100 -0.173 0.000 1.065 34 G HN 0.466 nan 8.290 nan 0.000 0.575 35 F N 0.339 120.350 119.950 0.101 0.000 2.161 35 F HA 0.045 4.575 4.527 0.004 0.000 0.300 35 F C 1.613 177.445 175.800 0.052 0.000 1.089 35 F CA 1.055 59.085 58.000 0.049 0.000 1.282 35 F CB -0.161 38.862 39.000 0.038 0.000 1.010 35 F HN 0.027 nan 8.300 nan 0.000 0.485 36 T N -0.119 114.625 114.554 0.316 0.000 2.863 36 T HA 0.317 4.669 4.350 0.003 0.000 0.285 36 T C -0.320 174.544 174.700 0.273 0.000 1.009 36 T CA -0.891 61.350 62.100 0.234 0.000 0.989 36 T CB 1.567 70.565 68.868 0.216 0.000 1.004 36 T HN -0.006 nan 8.240 nan 0.000 0.455 37 S N 4.075 119.856 115.700 0.134 0.000 2.416 37 S HA 0.398 4.870 4.470 0.003 0.000 0.287 37 S C 0.001 174.667 174.600 0.109 0.000 1.139 37 S CA -0.765 57.450 58.200 0.025 0.000 1.058 37 S CB -0.156 63.015 63.200 -0.048 0.000 0.967 37 S HN 0.860 nan 8.310 nan 0.000 0.495 38 H N 1.032 120.093 119.070 -0.013 0.000 3.196 38 H HA 0.666 5.224 4.556 0.004 0.000 0.303 38 H C -1.562 173.729 175.328 -0.062 0.000 1.605 38 H CA -1.285 54.805 56.048 0.070 0.000 1.351 38 H CB 0.239 30.065 29.762 0.106 0.000 1.860 38 H HN 0.490 nan 8.280 nan 0.000 0.697 39 F N -0.291 119.692 119.950 0.055 0.000 2.522 39 F HA 0.521 5.051 4.527 0.004 0.000 0.324 39 F C -0.181 175.534 175.800 -0.141 0.000 1.077 39 F CA -0.687 57.236 58.000 -0.128 0.000 0.944 39 F CB 2.337 41.222 39.000 -0.192 0.000 1.175 39 F HN 0.241 nan 8.300 nan 0.000 0.468 40 V N 2.279 122.113 119.914 -0.134 0.000 2.914 40 V HA 0.444 4.566 4.120 0.003 0.000 0.314 40 V C -1.065 174.851 176.094 -0.297 0.000 1.084 40 V CA -1.133 61.109 62.300 -0.097 0.000 0.963 40 V CB 2.293 34.167 31.823 0.084 0.000 1.025 40 V HN 0.432 nan 8.190 nan 0.000 0.432 41 F N 1.407 121.487 119.950 0.217 0.000 2.404 41 F HA 0.461 4.990 4.527 0.004 0.000 0.354 41 F C 0.341 176.133 175.800 -0.012 0.000 1.122 41 F CA -0.775 57.319 58.000 0.157 0.000 1.080 41 F CB 1.466 40.626 39.000 0.267 0.000 1.131 41 F HN 0.114 nan 8.300 nan 0.000 0.471 42 V N 5.914 125.823 119.914 -0.009 0.000 2.287 42 V HA 0.099 4.221 4.120 0.003 0.000 0.246 42 V C 0.414 176.440 176.094 -0.113 0.000 1.165 42 V CA -0.214 61.895 62.300 -0.319 0.000 1.088 42 V CB -1.099 30.532 31.823 -0.320 0.000 1.242 42 V HN 0.522 nan 8.190 nan 0.000 0.497 43 I N 3.411 123.951 120.570 -0.050 0.000 2.474 43 I HA 0.259 4.431 4.170 0.003 0.000 0.287 43 I C 0.642 176.771 176.117 0.019 0.000 1.048 43 I CA 0.171 61.509 61.300 0.064 0.000 1.383 43 I CB 0.848 38.947 38.000 0.166 0.000 1.412 43 I HN 0.558 nan 8.210 nan 0.000 0.531 44 E N 6.524 126.738 120.200 0.024 0.000 2.113 44 E HA 0.428 4.780 4.350 0.003 0.000 0.273 44 E C -1.508 175.050 176.600 -0.070 0.000 0.924 44 E CA -0.625 55.763 56.400 -0.020 0.000 0.764 44 E CB 1.285 30.976 29.700 -0.015 0.000 1.104 44 E HN 0.394 nan 8.360 nan 0.000 0.406 45 V N 3.166 122.943 119.914 -0.228 0.000 2.472 45 V HA 0.582 4.704 4.120 0.003 0.000 0.290 45 V C 0.356 176.181 176.094 -0.448 0.000 1.037 45 V CA -0.502 61.577 62.300 -0.369 0.000 0.908 45 V CB 0.984 32.469 31.823 -0.563 0.000 0.985 45 V HN 0.721 nan 8.190 nan 0.000 0.454 46 K N 1.511 121.753 120.400 -0.263 0.000 2.270 46 K HA 0.801 5.123 4.320 0.003 0.000 0.255 46 K C -0.011 176.507 176.600 -0.136 0.000 0.936 46 K CA -0.256 55.929 56.287 -0.169 0.000 0.809 46 K CB 1.683 34.129 32.500 -0.090 0.000 1.131 46 K HN 0.940 nan 8.250 nan 0.000 0.427 47 T N -2.374 112.140 114.554 -0.067 0.000 2.948 47 T HA 0.328 4.680 4.350 0.003 0.000 0.285 47 T C 1.238 175.955 174.700 0.027 0.000 1.019 47 T CA -0.380 61.712 62.100 -0.012 0.000 1.013 47 T CB 1.431 70.337 68.868 0.062 0.000 1.117 47 T HN 0.638 nan 8.240 nan 0.000 0.533 48 K N 0.410 120.834 120.400 0.041 0.000 2.063 48 K HA -0.081 4.241 4.320 0.003 0.000 0.208 48 K C 2.253 178.907 176.600 0.090 0.000 1.048 48 K CA 1.779 58.129 56.287 0.104 0.000 0.928 48 K CB -1.126 31.403 32.500 0.048 0.000 0.713 48 K HN 0.800 nan 8.250 nan 0.000 0.442 49 G N -0.604 108.236 108.800 0.066 0.000 2.470 49 G HA2 -0.085 3.877 3.960 0.003 0.000 0.220 49 G HA3 -0.085 3.877 3.960 0.003 0.000 0.220 49 G C 1.007 175.941 174.900 0.057 0.000 1.121 49 G CA 0.912 46.050 45.100 0.064 0.000 0.766 49 G HN 0.621 nan 8.290 nan 0.000 0.553 50 G N -1.098 107.732 108.800 0.051 0.000 2.179 50 G HA2 -0.167 3.795 3.960 0.003 0.000 0.220 50 G HA3 -0.167 3.795 3.960 0.003 0.000 0.220 50 G C 0.446 175.370 174.900 0.040 0.000 0.990 50 G CA 0.472 45.595 45.100 0.039 0.000 0.646 50 G HN 1.379 nan 8.290 nan 0.000 0.517 51 S N -0.261 115.475 115.700 0.060 0.000 2.525 51 S HA 0.777 5.249 4.470 0.003 0.000 0.278 51 S C -0.008 174.629 174.600 0.061 0.000 1.234 51 S CA 0.466 58.717 58.200 0.086 0.000 1.058 51 S CB 1.921 65.205 63.200 0.140 0.000 0.983 51 S HN 1.443 nan 8.310 nan 0.000 0.495 52 K N 1.398 121.829 120.400 0.053 0.000 2.221 52 K HA 0.715 5.037 4.320 0.003 0.000 0.258 52 K C -0.852 175.800 176.600 0.088 0.000 0.944 52 K CA -0.923 55.351 56.287 -0.021 0.000 0.823 52 K CB 0.791 33.280 32.500 -0.017 0.000 1.113 52 K HN 0.980 nan 8.250 nan 0.000 0.431 53 Y N -1.121 119.210 120.300 0.052 0.000 2.689 53 Y HA 0.807 5.359 4.550 0.003 0.000 0.333 53 Y C -1.376 174.557 175.900 0.055 0.000 1.190 53 Y CA -2.217 55.916 58.100 0.056 0.000 1.063 53 Y CB 0.731 39.231 38.460 0.067 0.000 1.294 53 Y HN 0.329 nan 8.280 nan 0.000 0.466 54 L N 3.302 124.739 121.223 0.356 0.000 2.329 54 L HA 0.668 5.010 4.340 0.003 0.000 0.279 54 L C -0.256 176.781 176.870 0.278 0.000 1.014 54 L CA -1.010 53.954 54.840 0.206 0.000 0.814 54 L CB 1.527 43.648 42.059 0.103 0.000 1.257 54 L HN 0.778 nan 8.230 nan 0.000 0.424 55 I N -0.920 119.738 120.570 0.146 0.000 2.892 55 I HA 0.614 4.786 4.170 0.003 0.000 0.306 55 I C -1.606 174.505 176.117 -0.009 0.000 1.078 55 I CA -0.892 60.518 61.300 0.183 0.000 1.032 55 I CB 2.456 40.538 38.000 0.137 0.000 1.229 55 I HN 0.308 nan 8.210 nan 0.000 0.435 56 Y N 2.654 122.933 120.300 -0.035 0.000 2.331 56 Y HA 0.674 5.227 4.550 0.004 0.000 0.334 56 Y C -0.369 175.506 175.900 -0.040 0.000 0.960 56 Y CA -0.785 57.308 58.100 -0.011 0.000 1.130 56 Y CB 1.543 39.979 38.460 -0.040 0.000 1.164 56 Y HN 0.367 nan 8.280 nan 0.000 0.458 57 R N 2.509 123.076 120.500 0.112 0.000 2.686 57 R HA 0.534 4.876 4.340 0.003 0.000 0.283 57 R C -0.437 176.060 176.300 0.328 0.000 0.978 57 R CA -1.054 55.063 56.100 0.027 0.000 0.897 57 R CB 2.682 32.748 30.300 -0.391 0.000 1.192 57 R HN 0.875 nan 8.270 nan 0.000 0.457 58 R N 0.480 121.166 120.500 0.310 0.000 2.596 58 R HA 0.247 4.589 4.340 0.003 0.000 0.267 58 R C 0.569 177.238 176.300 0.615 0.000 1.026 58 R CA -0.624 55.765 56.100 0.482 0.000 1.087 58 R CB 0.466 30.982 30.300 0.361 0.000 1.132 58 R HN 0.578 nan 8.270 nan 0.000 0.531 59 Y N 1.272 121.966 120.300 0.656 0.000 2.053 59 Y HA -0.285 4.267 4.550 0.003 0.000 0.277 59 Y C 2.665 178.786 175.900 0.367 0.000 1.159 59 Y CA 2.438 60.868 58.100 0.550 0.000 1.125 59 Y CB -0.133 38.524 38.460 0.328 0.000 0.969 59 Y HN 0.739 nan 8.280 nan 0.000 0.492 60 R N 0.310 121.056 120.500 0.411 0.000 2.228 60 R HA -0.297 4.045 4.340 0.003 0.000 0.259 60 R C 2.012 178.395 176.300 0.138 0.000 1.183 60 R CA 2.301 58.532 56.100 0.220 0.000 1.002 60 R CB -0.303 30.067 30.300 0.118 0.000 0.879 60 R HN 0.604 nan 8.270 nan 0.000 0.467 61 Q N -1.145 118.735 119.800 0.132 0.000 2.187 61 Q HA -0.102 4.240 4.340 0.003 0.000 0.199 61 Q C 1.831 177.855 176.000 0.040 0.000 0.957 61 Q CA 1.217 57.065 55.803 0.076 0.000 0.857 61 Q CB -0.008 28.747 28.738 0.028 0.000 0.929 61 Q HN 0.325 nan 8.270 nan 0.000 0.453 62 F N 0.140 120.055 119.950 -0.057 0.000 2.060 62 F HA -0.227 4.302 4.527 0.003 0.000 0.295 62 F C 2.543 178.115 175.800 -0.381 0.000 1.120 62 F CA 1.539 59.336 58.000 -0.339 0.000 1.205 62 F CB -0.688 37.935 39.000 -0.630 0.000 0.986 62 F HN 0.249 nan 8.300 nan 0.000 0.470 63 H N 0.635 119.559 119.070 -0.243 0.000 2.265 63 H HA -0.227 4.331 4.556 0.003 0.000 0.293 63 H C 2.223 177.509 175.328 -0.071 0.000 1.089 63 H CA 1.886 57.831 56.048 -0.171 0.000 1.244 63 H CB -0.629 29.098 29.762 -0.059 0.000 1.355 63 H HN 0.216 nan 8.280 nan 0.000 0.485 64 A N 0.978 123.935 122.820 0.228 0.000 2.042 64 A HA -0.185 4.137 4.320 0.003 0.000 0.222 64 A C 2.615 180.237 177.584 0.063 0.000 1.167 64 A CA 1.770 53.902 52.037 0.160 0.000 0.649 64 A CB -0.807 18.258 19.000 0.109 0.000 0.809 64 A HN 0.455 nan 8.150 nan 0.000 0.457 65 L N -0.452 120.771 121.223 -0.000 0.000 2.068 65 L HA -0.107 4.235 4.340 0.003 0.000 0.204 65 L C 2.492 179.355 176.870 -0.011 0.000 1.076 65 L CA 2.541 57.361 54.840 -0.033 0.000 0.753 65 L CB -0.959 40.991 42.059 -0.181 0.000 0.910 65 L HN 0.607 nan 8.230 nan 0.000 0.439 66 Q N -0.656 119.117 119.800 -0.045 0.000 2.077 66 Q HA -0.235 4.107 4.340 0.003 0.000 0.206 66 Q C 2.037 178.026 176.000 -0.018 0.000 0.989 66 Q CA 2.657 58.458 55.803 -0.004 0.000 0.853 66 Q CB -0.143 28.522 28.738 -0.123 0.000 0.907 66 Q HN 0.631 nan 8.270 nan 0.000 0.418 67 S N 0.520 116.182 115.700 -0.064 0.000 2.370 67 S HA -0.213 4.259 4.470 0.003 0.000 0.226 67 S C 2.295 176.907 174.600 0.020 0.000 1.033 67 S CA 1.901 60.093 58.200 -0.014 0.000 1.011 67 S CB -0.645 62.577 63.200 0.037 0.000 0.852 67 S HN 0.630 nan 8.310 nan 0.000 0.457 68 K N 1.489 121.905 120.400 0.026 0.000 2.057 68 K HA 0.153 4.475 4.320 0.003 0.000 0.206 68 K C 2.027 178.643 176.600 0.027 0.000 1.050 68 K CA 1.301 57.600 56.287 0.021 0.000 0.935 68 K CB -1.320 31.196 32.500 0.026 0.000 0.715 68 K HN 0.395 nan 8.250 nan 0.000 0.439 69 L N 0.635 121.903 121.223 0.074 0.000 2.012 69 L HA -0.237 4.105 4.340 0.003 0.000 0.210 69 L C 2.842 179.841 176.870 0.215 0.000 1.073 69 L CA 1.937 56.886 54.840 0.181 0.000 0.748 69 L CB -0.422 41.748 42.059 0.185 0.000 0.891 69 L HN 0.542 nan 8.230 nan 0.000 0.431 70 E N -0.200 120.080 120.200 0.132 0.000 2.110 70 E HA -0.224 4.128 4.350 0.003 0.000 0.193 70 E C 2.297 178.941 176.600 0.072 0.000 0.988 70 E CA 1.254 57.725 56.400 0.120 0.000 0.804 70 E CB -0.158 29.584 29.700 0.069 0.000 0.745 70 E HN 0.634 nan 8.360 nan 0.000 0.458 71 E N 1.604 121.817 120.200 0.022 0.000 2.031 71 E HA -0.245 4.107 4.350 0.003 0.000 0.193 71 E C 2.222 178.780 176.600 -0.071 0.000 0.994 71 E CA 1.986 58.378 56.400 -0.013 0.000 0.800 71 E CB -1.227 28.462 29.700 -0.020 0.000 0.752 71 E HN 0.372 nan 8.360 nan 0.000 0.447 72 R N -0.061 120.331 120.500 -0.180 0.000 2.113 72 R HA -0.004 4.338 4.340 0.003 0.000 0.231 72 R C 2.125 178.182 176.300 -0.406 0.000 1.129 72 R CA 1.857 57.709 56.100 -0.413 0.000 0.915 72 R CB -1.727 28.090 30.300 -0.805 0.000 0.837 72 R HN 0.621 nan 8.270 nan 0.000 0.430 73 F N 1.601 121.599 119.950 0.081 0.000 2.707 73 F HA 0.328 4.857 4.527 0.003 0.000 0.299 73 F C 1.677 177.522 175.800 0.075 0.000 1.259 73 F CA -0.466 57.598 58.000 0.107 0.000 1.437 73 F CB -0.969 38.115 39.000 0.139 0.000 1.071 73 F HN 0.475 nan 8.300 nan 0.000 0.518 86 L N 5.136 126.319 121.223 -0.068 0.000 2.462 86 L HA 0.360 4.702 4.340 0.003 0.000 0.272 86 L C -1.273 175.556 176.870 -0.068 0.000 1.166 86 L CA -1.289 53.498 54.840 -0.089 0.000 0.880 86 L CB 0.770 42.808 42.059 -0.036 0.000 1.142 86 L HN 0.580 nan 8.230 nan 0.000 0.473 87 P HA 0.205 nan 4.420 nan 0.000 0.278 87 P C -0.743 176.599 177.300 0.070 0.000 1.238 87 P CA -0.341 62.707 63.100 -0.086 0.000 0.794 87 P CB 1.301 32.853 31.700 -0.246 0.000 0.955 88 T N -0.552 114.081 114.554 0.131 0.000 2.924 88 T HA 0.592 4.944 4.350 0.003 0.000 0.291 88 T C 0.080 174.877 174.700 0.162 0.000 1.045 88 T CA -0.981 61.221 62.100 0.171 0.000 1.015 88 T CB 0.819 69.729 68.868 0.071 0.000 1.103 88 T HN 0.187 nan 8.240 nan 0.000 0.496 89 L N 2.117 123.365 121.223 0.041 0.000 2.349 89 L HA 0.418 4.760 4.340 0.003 0.000 0.275 89 L C -1.842 175.078 176.870 0.084 0.000 1.115 89 L CA -1.967 52.866 54.840 -0.012 0.000 0.820 89 L CB 0.068 42.033 42.059 -0.157 0.000 1.135 89 L HN 0.558 nan 8.230 nan 0.000 0.445 90 P HA -0.003 nan 4.420 nan 0.000 0.270 90 P C -0.685 176.708 177.300 0.155 0.000 1.216 90 P CA -0.209 62.967 63.100 0.128 0.000 0.788 90 P CB 0.434 32.228 31.700 0.156 0.000 0.883 91 A N 0.325 123.193 122.820 0.079 0.000 2.340 91 A HA 0.547 4.869 4.320 0.003 0.000 0.268 91 A C 0.357 177.965 177.584 0.040 0.000 1.100 91 A CA -0.396 51.683 52.037 0.070 0.000 0.803 91 A CB -0.241 18.772 19.000 0.022 0.000 1.043 91 A HN 0.577 nan 8.150 nan 0.000 0.488 92 K N 0.095 120.555 120.400 0.101 0.000 2.412 92 K HA 0.543 4.865 4.320 0.003 0.000 0.281 92 K C 0.195 176.734 176.600 -0.102 0.000 1.027 92 K CA 0.459 56.807 56.287 0.102 0.000 0.989 92 K CB 0.057 32.654 32.500 0.161 0.000 0.935 92 K HN 2.157 nan 8.250 nan 0.000 0.475 93 V N 1.009 120.733 119.914 -0.317 0.000 3.623 93 V HA 0.218 4.340 4.120 0.003 0.000 0.283 93 V C 0.044 176.028 176.094 -0.183 0.000 1.643 93 V CA -0.450 61.714 62.300 -0.226 0.000 1.121 93 V CB -0.771 30.906 31.823 -0.243 0.000 0.933 93 V HN 0.738 nan 8.190 nan 0.000 0.420 94 Y N 0.987 121.254 120.300 -0.055 0.000 2.632 94 Y HA 0.535 5.087 4.550 0.004 0.000 0.329 94 Y C 0.302 176.168 175.900 -0.057 0.000 1.174 94 Y CA -0.179 57.884 58.100 -0.061 0.000 1.469 94 Y CB 0.076 38.484 38.460 -0.087 0.000 1.242 94 Y HN 0.625 nan 8.280 nan 0.000 0.540 95 V N 1.576 121.546 119.914 0.093 0.000 2.716 95 V HA 0.724 4.846 4.120 0.003 0.000 0.284 95 V C -0.144 175.964 176.094 0.023 0.000 1.129 95 V CA 0.072 62.398 62.300 0.044 0.000 0.926 95 V CB 1.250 33.087 31.823 0.024 0.000 1.051 95 V HN 0.979 nan 8.190 nan 0.000 0.458 96 G N 1.882 110.690 108.800 0.013 0.000 2.894 96 G HA2 0.932 4.894 3.960 0.003 0.000 0.164 96 G HA3 0.932 4.894 3.960 0.003 0.000 0.164 96 G C -0.120 174.773 174.900 -0.011 0.000 1.180 96 G CA 0.610 45.709 45.100 -0.001 0.000 0.997 96 G HN 2.040 nan 8.290 nan 0.000 0.572 97 V N -0.216 119.681 119.914 -0.028 0.000 3.336 97 V HA 0.646 4.768 4.120 0.003 0.000 0.304 97 V C 2.063 178.116 176.094 -0.069 0.000 1.073 97 V CA 1.110 63.390 62.300 -0.032 0.000 1.074 97 V CB -0.003 31.799 31.823 -0.034 0.000 1.161 97 V HN 1.418 nan 8.190 nan 0.000 0.460 98 K N 0.114 120.484 120.400 -0.049 0.000 2.009 98 K HA -0.205 4.117 4.320 0.003 0.000 0.210 98 K C 2.127 178.493 176.600 -0.389 0.000 1.049 98 K CA 2.330 58.573 56.287 -0.072 0.000 0.929 98 K CB -1.020 31.556 32.500 0.128 0.000 0.714 98 K HN 0.950 nan 8.250 nan 0.000 0.440 99 Q N -0.378 119.060 119.800 -0.604 0.000 2.002 99 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 99 Q C 2.528 178.205 176.000 -0.537 0.000 0.988 99 Q CA 3.039 58.199 55.803 -1.071 0.000 0.843 99 Q CB -0.366 28.050 28.738 -0.536 0.000 0.908 99 Q HN 0.704 nan 8.270 nan 0.000 0.420 100 E N 0.163 120.204 120.200 -0.266 0.000 2.033 100 E HA -0.260 4.092 4.350 0.003 0.000 0.199 100 E C 2.076 178.612 176.600 -0.107 0.000 1.011 100 E CA 2.257 58.575 56.400 -0.137 0.000 0.815 100 E CB -1.938 27.720 29.700 -0.070 0.000 0.755 100 E HN 0.644 nan 8.360 nan 0.000 0.451 101 I N 0.814 121.324 120.570 -0.100 0.000 2.479 101 I HA 0.199 4.371 4.170 0.003 0.000 0.258 101 I C 2.801 178.852 176.117 -0.110 0.000 1.165 101 I CA 2.797 64.060 61.300 -0.061 0.000 1.422 101 I CB -1.641 36.319 38.000 -0.067 0.000 1.087 101 I HN 0.687 nan 8.210 nan 0.000 0.441 102 A N -0.575 122.155 122.820 -0.150 0.000 1.862 102 A HA -0.068 4.254 4.320 0.003 0.000 0.211 102 A C 2.095 179.741 177.584 0.103 0.000 1.220 102 A CA 0.985 53.005 52.037 -0.028 0.000 0.616 102 A CB -0.770 18.056 19.000 -0.290 0.000 0.878 102 A HN 0.637 nan 8.150 nan 0.000 0.453 103 E N -0.600 119.592 120.200 -0.014 0.000 2.219 103 E HA -0.230 4.122 4.350 0.003 0.000 0.198 103 E C 1.918 178.562 176.600 0.074 0.000 0.998 103 E CA 1.273 57.703 56.400 0.049 0.000 0.818 103 E CB -0.263 29.432 29.700 -0.008 0.000 0.741 103 E HN 0.615 nan 8.360 nan 0.000 0.477 104 M N -0.188 119.449 119.600 0.062 0.000 2.193 104 M HA -0.090 4.392 4.480 0.003 0.000 0.265 104 M C 2.047 178.412 176.300 0.109 0.000 1.071 104 M CA 1.175 56.535 55.300 0.099 0.000 1.140 104 M CB 0.105 32.800 32.600 0.157 0.000 1.369 104 M HN -0.089 nan 8.290 nan 0.000 0.423 105 R N 0.191 120.715 120.500 0.040 0.000 2.285 105 R HA -0.024 4.318 4.340 0.003 0.000 0.213 105 R C 1.778 178.021 176.300 -0.094 0.000 1.068 105 R CA 0.600 56.663 56.100 -0.062 0.000 1.004 105 R CB -0.407 29.780 30.300 -0.189 0.000 0.873 105 R HN 0.417 nan 8.270 nan 0.000 0.467 106 I N 1.238 121.809 120.570 0.002 0.000 2.039 106 I HA -0.279 3.893 4.170 0.003 0.000 0.233 106 I C -0.771 175.314 176.117 -0.054 0.000 1.040 106 I CA 1.652 62.939 61.300 -0.023 0.000 1.308 106 I CB -1.377 36.674 38.000 0.085 0.000 1.035 106 I HN 0.042 nan 8.210 nan 0.000 0.392 107 P HA -0.275 nan 4.420 nan 0.000 0.218 107 P C 1.428 178.717 177.300 -0.018 0.000 1.154 107 P CA 2.359 65.458 63.100 -0.001 0.000 0.872 107 P CB -0.102 31.610 31.700 0.019 0.000 0.790 108 A N -0.869 121.942 122.820 -0.015 0.000 1.865 108 A HA -0.206 4.116 4.320 0.003 0.000 0.217 108 A C 2.258 179.786 177.584 -0.094 0.000 1.191 108 A CA 1.669 53.697 52.037 -0.015 0.000 0.623 108 A CB -1.671 17.355 19.000 0.043 0.000 0.826 108 A HN 0.098 nan 8.150 nan 0.000 0.444 109 L N -0.093 120.986 121.223 -0.240 0.000 1.990 109 L HA -0.285 4.057 4.340 0.003 0.000 0.213 109 L C 2.522 179.284 176.870 -0.180 0.000 1.072 109 L CA 1.838 56.415 54.840 -0.439 0.000 0.755 109 L CB -0.875 40.709 42.059 -0.793 0.000 0.889 109 L HN 0.525 nan 8.230 nan 0.000 0.432 110 N N 0.112 118.759 118.700 -0.088 0.000 2.061 110 N HA -0.241 4.501 4.740 0.003 0.000 0.193 110 N C 1.908 177.432 175.510 0.023 0.000 1.030 110 N CA 1.465 54.519 53.050 0.007 0.000 0.856 110 N CB -0.250 38.242 38.487 0.010 0.000 1.023 110 N HN 0.367 nan 8.380 nan 0.000 0.424 111 A N 1.385 124.208 122.820 0.005 0.000 1.884 111 A HA -0.268 4.054 4.320 0.003 0.000 0.219 111 A C 2.120 179.719 177.584 0.024 0.000 1.197 111 A CA 1.667 53.710 52.037 0.010 0.000 0.637 111 A CB -1.300 17.707 19.000 0.012 0.000 0.827 111 A HN 0.477 nan 8.150 nan 0.000 0.450 112 Y N 0.176 120.423 120.300 -0.090 0.000 2.097 112 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 112 Y C 2.509 178.397 175.900 -0.019 0.000 1.152 112 Y CA 2.383 60.432 58.100 -0.085 0.000 1.136 112 Y CB -0.336 38.025 38.460 -0.165 0.000 0.975 112 Y HN 0.327 nan 8.280 nan 0.000 0.498 113 M N 0.110 119.807 119.600 0.160 0.000 2.059 113 M HA -0.215 4.267 4.480 0.003 0.000 0.259 113 M C 2.523 178.823 176.300 -0.000 0.000 1.072 113 M CA 2.359 57.769 55.300 0.183 0.000 1.117 113 M CB -0.914 31.904 32.600 0.364 0.000 1.320 113 M HN 0.215 nan 8.290 nan 0.000 0.408 114 K N 0.447 120.841 120.400 -0.011 0.000 2.034 114 K HA -0.202 4.120 4.320 0.003 0.000 0.214 114 K C 1.987 178.527 176.600 -0.100 0.000 1.051 114 K CA 2.580 58.835 56.287 -0.054 0.000 0.931 114 K CB -1.668 30.810 32.500 -0.037 0.000 0.715 114 K HN 0.379 nan 8.250 nan 0.000 0.446 115 S N 0.172 115.795 115.700 -0.128 0.000 2.351 115 S HA -0.100 4.372 4.470 0.003 0.000 0.220 115 S C 1.987 176.449 174.600 -0.230 0.000 1.035 115 S CA 1.261 59.357 58.200 -0.174 0.000 1.031 115 S CB -0.354 62.724 63.200 -0.204 0.000 0.928 115 S HN 0.465 nan 8.310 nan 0.000 0.433 116 L N 1.934 122.966 121.223 -0.317 0.000 2.043 116 L HA -0.018 4.324 4.340 0.003 0.000 0.212 116 L C 1.853 178.591 176.870 -0.220 0.000 1.075 116 L CA 1.708 56.355 54.840 -0.323 0.000 0.752 116 L CB -0.881 40.954 42.059 -0.373 0.000 0.891 116 L HN 0.338 nan 8.230 nan 0.000 0.432 117 L N -1.595 119.515 121.223 -0.188 0.000 2.465 117 L HA -0.068 4.274 4.340 0.003 0.000 0.224 117 L C 2.104 178.877 176.870 -0.162 0.000 1.145 117 L CA 0.583 55.298 54.840 -0.207 0.000 0.834 117 L CB -0.404 41.505 42.059 -0.250 0.000 0.944 117 L HN 0.194 nan 8.230 nan 0.000 0.451 118 S N -0.554 115.057 115.700 -0.148 0.000 2.496 118 S HA 0.128 4.599 4.470 0.003 0.000 0.224 118 S C 1.112 175.631 174.600 -0.134 0.000 0.996 118 S CA -0.099 58.033 58.200 -0.112 0.000 0.927 118 S CB 0.119 63.260 63.200 -0.098 0.000 0.774 118 S HN 0.148 nan 8.310 nan 0.000 0.524 119 L N 2.696 123.801 121.223 -0.197 0.000 2.453 119 L HA 0.093 4.435 4.340 0.003 0.000 0.274 119 L C -1.854 174.858 176.870 -0.264 0.000 1.270 119 L CA -0.617 54.067 54.840 -0.259 0.000 0.822 119 L CB -0.494 41.345 42.059 -0.367 0.000 1.091 119 L HN 0.084 nan 8.230 nan 0.000 0.546 120 P HA 0.061 nan 4.420 nan 0.000 0.275 120 P C 1.002 178.043 177.300 -0.431 0.000 1.228 120 P CA -0.356 62.561 63.100 -0.305 0.000 0.786 120 P CB 1.118 32.731 31.700 -0.144 0.000 0.927 121 V N 2.633 122.448 119.914 -0.165 0.000 2.242 121 V HA -0.274 3.848 4.120 0.003 0.000 0.257 121 V C 2.384 178.404 176.094 -0.124 0.000 1.073 121 V CA 2.789 65.025 62.300 -0.106 0.000 1.058 121 V CB -1.619 30.217 31.823 0.022 0.000 0.664 121 V HN 0.770 nan 8.190 nan 0.000 0.451 122 W N -0.479 120.801 121.300 -0.033 0.000 2.387 122 W HA -0.099 4.563 4.660 0.003 0.000 0.272 122 W C 2.127 178.653 176.519 0.013 0.000 1.224 122 W CA 1.425 58.769 57.345 -0.002 0.000 1.210 122 W CB -1.321 28.146 29.460 0.013 0.000 1.125 122 W HN 0.296 nan 8.180 nan 0.000 0.572 123 V N 1.205 120.597 119.914 -0.870 0.000 3.174 123 V HA -0.053 4.069 4.120 0.003 0.000 0.254 123 V C 2.065 177.964 176.094 -0.324 0.000 1.120 123 V CA 0.666 62.541 62.300 -0.707 0.000 1.114 123 V CB -0.244 30.826 31.823 -1.255 0.000 0.756 123 V HN 0.040 nan 8.190 nan 0.000 0.467 124 L N -0.295 120.743 121.223 -0.309 0.000 2.291 124 L HA 0.166 4.508 4.340 0.003 0.000 0.214 124 L C 1.885 178.697 176.870 -0.097 0.000 1.120 124 L CA 1.642 56.370 54.840 -0.186 0.000 0.799 124 L CB -0.311 41.625 42.059 -0.206 0.000 0.925 124 L HN 0.338 nan 8.230 nan 0.000 0.446 125 M N -0.787 118.776 119.600 -0.061 0.000 2.551 125 M HA 0.140 4.622 4.480 0.003 0.000 0.252 125 M C -0.231 176.097 176.300 0.046 0.000 1.219 125 M CA -0.240 55.059 55.300 -0.002 0.000 0.978 125 M CB -0.647 31.969 32.600 0.027 0.000 1.533 125 M HN -0.009 nan 8.290 nan 0.000 0.474 126 D N 0.202 120.633 120.400 0.051 0.000 2.317 126 D HA 0.001 4.643 4.640 0.003 0.000 0.252 126 D C 1.163 177.506 176.300 0.072 0.000 1.174 126 D CA 0.247 54.306 54.000 0.098 0.000 0.866 126 D CB 0.898 41.788 40.800 0.150 0.000 1.127 126 D HN 0.385 nan 8.370 nan 0.000 0.467 127 E N 2.816 123.063 120.200 0.078 0.000 2.065 127 E HA -0.310 4.042 4.350 0.003 0.000 0.201 127 E C 0.764 177.411 176.600 0.078 0.000 1.016 127 E CA 1.618 58.067 56.400 0.082 0.000 0.818 127 E CB 0.142 29.898 29.700 0.093 0.000 0.749 127 E HN 0.604 nan 8.360 nan 0.000 0.453 128 D N -0.282 120.165 120.400 0.079 0.000 2.190 128 D HA -0.157 4.485 4.640 0.003 0.000 0.200 128 D C 1.994 178.353 176.300 0.097 0.000 0.992 128 D CA 1.401 55.450 54.000 0.083 0.000 0.854 128 D CB 0.145 40.985 40.800 0.067 0.000 0.936 128 D HN 0.189 nan 8.370 nan 0.000 0.462 129 V N 1.039 121.008 119.914 0.092 0.000 2.500 129 V HA -0.088 4.034 4.120 0.003 0.000 0.243 129 V C 2.472 178.659 176.094 0.156 0.000 1.039 129 V CA 0.681 63.054 62.300 0.122 0.000 1.053 129 V CB -0.211 31.670 31.823 0.097 0.000 0.695 129 V HN 0.023 nan 8.190 nan 0.000 0.463 130 R N 0.379 120.892 120.500 0.021 0.000 2.097 130 R HA -0.133 4.209 4.340 0.003 0.000 0.236 130 R C 2.247 178.336 176.300 -0.352 0.000 1.135 130 R CA 1.987 57.956 56.100 -0.219 0.000 0.934 130 R CB -0.929 29.213 30.300 -0.264 0.000 0.846 130 R HN 0.446 nan 8.270 nan 0.000 0.431 131 I N 0.113 120.626 120.570 -0.094 0.000 2.194 131 I HA -0.317 3.855 4.170 0.003 0.000 0.246 131 I C 2.376 178.539 176.117 0.077 0.000 1.093 131 I CA 1.323 62.695 61.300 0.120 0.000 1.355 131 I CB -0.410 37.696 38.000 0.176 0.000 1.046 131 I HN 0.049 nan 8.210 nan 0.000 0.413 132 F N 1.177 121.066 119.950 -0.100 0.000 2.154 132 F HA -0.289 4.241 4.527 0.004 0.000 0.301 132 F C 1.921 177.509 175.800 -0.353 0.000 1.087 132 F CA 1.830 59.667 58.000 -0.271 0.000 1.274 132 F CB -0.285 38.452 39.000 -0.439 0.000 1.009 132 F HN -0.079 nan 8.300 nan 0.000 0.485 133 F N -2.164 117.849 119.950 0.105 0.000 2.698 133 F HA 0.061 4.590 4.527 0.003 0.000 0.295 133 F C 0.472 176.402 175.800 0.217 0.000 1.124 133 F CA -0.428 57.638 58.000 0.111 0.000 1.426 133 F CB -0.505 38.579 39.000 0.139 0.000 1.120 133 F HN -0.268 nan 8.300 nan 0.000 0.583 134 Y N 1.820 122.269 120.300 0.248 0.000 2.578 134 Y HA 0.017 4.569 4.550 0.003 0.000 0.339 134 Y C 0.781 176.673 175.900 -0.012 0.000 1.231 134 Y CA -0.719 57.450 58.100 0.117 0.000 1.461 134 Y CB -0.100 38.390 38.460 0.049 0.000 1.323 134 Y HN 0.029 nan 8.280 nan 0.000 0.590 135 Q N 1.815 121.561 119.800 -0.090 0.000 2.293 135 Q HA 0.374 4.716 4.340 0.003 0.000 0.251 135 Q C -0.576 175.371 176.000 -0.087 0.000 0.930 135 Q CA -0.515 55.177 55.803 -0.184 0.000 0.893 135 Q CB 0.687 29.118 28.738 -0.512 0.000 1.215 135 Q HN 0.793 nan 8.270 nan 0.000 0.425 136 S N 2.536 118.219 115.700 -0.027 0.000 2.621 136 S HA 0.428 4.900 4.470 0.003 0.000 0.302 136 S C -2.200 172.393 174.600 -0.012 0.000 1.093 136 S CA -1.414 56.782 58.200 -0.007 0.000 1.017 136 S CB 1.578 64.807 63.200 0.047 0.000 1.077 136 S HN 0.514 nan 8.310 nan 0.000 0.517 137 P HA -0.189 nan 4.420 nan 0.000 0.217 137 P C 0.986 178.307 177.300 0.035 0.000 1.158 137 P CA 1.483 64.585 63.100 0.004 0.000 0.887 137 P CB -0.149 31.560 31.700 0.016 0.000 0.792 138 Y N 0.150 120.407 120.300 -0.071 0.000 2.242 138 Y HA -0.206 4.345 4.550 0.003 0.000 0.291 138 Y C 2.001 177.824 175.900 -0.129 0.000 1.137 138 Y CA 1.137 59.178 58.100 -0.098 0.000 1.181 138 Y CB -0.336 38.072 38.460 -0.086 0.000 0.989 138 Y HN -0.101 nan 8.280 nan 0.000 0.527 139 D N -0.371 119.925 120.400 -0.173 0.000 2.104 139 D HA -0.216 4.426 4.640 0.003 0.000 0.194 139 D C 2.409 178.581 176.300 -0.214 0.000 0.994 139 D CA 1.899 55.780 54.000 -0.198 0.000 0.830 139 D CB -0.507 40.316 40.800 0.039 0.000 0.959 139 D HN 0.483 nan 8.370 nan 0.000 0.452 140 S N 0.534 116.155 115.700 -0.131 0.000 2.383 140 S HA -0.141 4.331 4.470 0.003 0.000 0.227 140 S C 1.774 176.286 174.600 -0.146 0.000 1.026 140 S CA 0.836 58.978 58.200 -0.097 0.000 0.981 140 S CB -0.364 62.793 63.200 -0.071 0.000 0.818 140 S HN 0.272 nan 8.310 nan 0.000 0.472 141 E N 1.136 121.216 120.200 -0.200 0.000 2.265 141 E HA -0.129 4.223 4.350 0.003 0.000 0.196 141 E C 2.298 178.725 176.600 -0.289 0.000 0.996 141 E CA 1.120 57.405 56.400 -0.192 0.000 0.832 141 E CB -0.165 29.451 29.700 -0.140 0.000 0.756 141 E HN 0.736 nan 8.360 nan 0.000 0.491 142 Q N -0.044 119.467 119.800 -0.481 0.000 2.331 142 Q HA -0.050 4.292 4.340 0.003 0.000 0.203 142 Q C 2.237 178.054 176.000 -0.304 0.000 0.944 142 Q CA 0.557 56.012 55.803 -0.580 0.000 0.892 142 Q CB 0.351 28.368 28.738 -1.202 0.000 0.983 142 Q HN 0.137 nan 8.270 nan 0.000 0.482 143 V N 1.399 121.233 119.914 -0.133 0.000 2.244 143 V HA -0.168 3.954 4.120 0.003 0.000 0.244 143 V C -0.793 175.294 176.094 -0.012 0.000 1.042 143 V CA 1.770 64.085 62.300 0.026 0.000 1.006 143 V CB -1.498 30.368 31.823 0.072 0.000 0.641 143 V HN 0.198 nan 8.190 nan 0.000 0.446 144 P HA -0.227 nan 4.420 nan 0.000 0.216 144 P C 1.811 179.087 177.300 -0.040 0.000 1.150 144 P CA 1.595 64.677 63.100 -0.030 0.000 0.843 144 P CB -0.056 31.622 31.700 -0.037 0.000 0.787 145 Q N -0.727 119.029 119.800 -0.072 0.000 2.096 145 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 145 Q C 2.025 177.992 176.000 -0.054 0.000 0.982 145 Q CA 1.885 57.643 55.803 -0.076 0.000 0.850 145 Q CB -0.577 28.086 28.738 -0.126 0.000 0.901 145 Q HN 0.118 nan 8.270 nan 0.000 0.422 146 A N 0.903 123.700 122.820 -0.039 0.000 1.845 146 A HA -0.192 4.130 4.320 0.003 0.000 0.215 146 A C 2.086 179.671 177.584 0.002 0.000 1.195 146 A CA 1.314 53.349 52.037 -0.003 0.000 0.616 146 A CB -0.938 18.094 19.000 0.054 0.000 0.832 146 A HN 0.442 nan 8.150 nan 0.000 0.443 147 L N -0.860 120.367 121.223 0.007 0.000 2.021 147 L HA -0.272 4.070 4.340 0.003 0.000 0.215 147 L C 2.819 179.688 176.870 -0.002 0.000 1.074 147 L CA 1.589 56.433 54.840 0.006 0.000 0.760 147 L CB -0.617 41.446 42.059 0.007 0.000 0.889 147 L HN 0.344 nan 8.230 nan 0.000 0.433 148 R N 0.340 120.834 120.500 -0.010 0.000 2.170 148 R HA -0.189 4.153 4.340 0.003 0.000 0.242 148 R C 2.209 178.501 176.300 -0.013 0.000 1.145 148 R CA 1.733 57.825 56.100 -0.013 0.000 0.984 148 R CB -0.520 29.768 30.300 -0.018 0.000 0.869 148 R HN 0.631 nan 8.270 nan 0.000 0.455 149 R N -0.684 119.807 120.500 -0.015 0.000 2.121 149 R HA 0.163 4.505 4.340 0.003 0.000 0.206 149 R C 2.397 178.692 176.300 -0.009 0.000 1.094 149 R CA 0.801 56.892 56.100 -0.016 0.000 1.055 149 R CB -1.082 29.202 30.300 -0.025 0.000 0.964 149 R HN 0.054 nan 8.270 nan 0.000 0.473 150 L N 1.040 122.261 121.223 -0.003 0.000 2.642 150 L HA 0.268 4.610 4.340 0.003 0.000 0.236 150 L C 1.530 178.402 176.870 0.003 0.000 1.169 150 L CA 1.881 56.723 54.840 0.003 0.000 0.851 150 L CB -2.070 39.995 42.059 0.010 0.000 0.968 150 L HN 0.654 nan 8.230 nan 0.000 0.453 151 R N 0.374 120.874 120.500 0.001 0.000 2.986 151 R HA 0.468 4.810 4.340 0.003 0.000 0.193 151 R C -3.016 173.283 176.300 -0.001 0.000 1.533 151 R CA -0.069 56.032 56.100 0.001 0.000 1.112 151 R CB -1.683 28.619 30.300 0.004 0.000 1.546 151 R HN 0.479 nan 8.270 nan 0.000 0.605 152 P HA 0.508 nan 4.420 nan 0.000 0.272 152 P C -0.814 176.483 177.300 -0.004 0.000 1.240 152 P CA -0.191 62.906 63.100 -0.005 0.000 0.791 152 P CB 0.975 32.671 31.700 -0.007 0.000 0.978 170 M N 0.866 120.390 119.600 -0.127 0.000 2.324 170 M HA 0.536 5.018 4.480 0.003 0.000 0.288 170 M C -1.506 174.833 176.300 0.065 0.000 1.097 170 M CA -0.464 54.808 55.300 -0.047 0.000 0.928 170 M CB 2.277 34.825 32.600 -0.086 0.000 1.648 170 M HN 0.754 nan 8.290 nan 0.000 0.460 171 A N 3.087 125.983 122.820 0.128 0.000 2.388 171 A HA 0.731 5.053 4.320 0.003 0.000 0.257 171 A C 0.119 177.892 177.584 0.314 0.000 1.095 171 A CA -0.175 51.967 52.037 0.175 0.000 0.791 171 A CB 0.313 19.370 19.000 0.095 0.000 1.029 171 A HN 0.963 nan 8.150 nan 0.000 0.489 172 A N 3.279 126.275 122.820 0.294 0.000 2.386 172 A HA 0.573 4.895 4.320 0.003 0.000 0.248 172 A C -2.342 175.252 177.584 0.017 0.000 1.082 172 A CA -1.240 50.865 52.037 0.114 0.000 0.789 172 A CB -0.595 18.452 19.000 0.078 0.000 1.025 172 A HN 0.633 nan 8.150 nan 0.000 0.490 173 P HA 0.244 nan 4.420 nan 0.000 0.264 173 P C -0.555 176.629 177.300 -0.194 0.000 1.193 173 P CA 0.437 63.377 63.100 -0.267 0.000 0.763 173 P CB 0.352 31.709 31.700 -0.572 0.000 0.810 174 R N 1.843 122.189 120.500 -0.256 0.000 2.710 174 R HA 0.917 5.259 4.340 0.003 0.000 0.270 174 R C -1.819 174.277 176.300 -0.341 0.000 1.021 174 R CA -1.198 54.688 56.100 -0.357 0.000 0.889 174 R CB 1.460 31.433 30.300 -0.543 0.000 1.243 174 R HN 0.367 nan 8.270 nan 0.000 0.464 175 A N 0.692 123.283 122.820 -0.382 0.000 2.569 175 A HA 0.587 4.909 4.320 0.003 0.000 0.290 175 A C -1.501 175.861 177.584 -0.371 0.000 1.136 175 A CA -0.799 51.052 52.037 -0.310 0.000 0.710 175 A CB 2.183 21.051 19.000 -0.219 0.000 1.303 175 A HN 0.812 nan 8.150 nan 0.000 0.413 176 E N 0.586 120.604 120.200 -0.304 0.000 2.158 176 E HA 0.597 4.949 4.350 0.003 0.000 0.271 176 E C -0.055 176.356 176.600 -0.314 0.000 0.911 176 E CA -0.710 55.506 56.400 -0.306 0.000 0.767 176 E CB 1.570 31.131 29.700 -0.232 0.000 1.120 176 E HN 0.999 nan 8.360 nan 0.000 0.405 177 A N 4.555 127.153 122.820 -0.369 0.000 2.498 177 A HA 0.136 4.458 4.320 0.003 0.000 0.239 177 A C 0.560 178.017 177.584 -0.211 0.000 1.068 177 A CA 0.060 51.930 52.037 -0.278 0.000 0.766 177 A CB 0.276 19.158 19.000 -0.196 0.000 1.003 177 A HN 0.873 nan 8.150 nan 0.000 0.497 178 L N 0.290 121.339 121.223 -0.291 0.000 2.609 178 L HA 0.304 4.646 4.340 0.003 0.000 0.230 178 L C -0.838 175.452 176.870 -0.968 0.000 1.087 178 L CA 0.370 54.766 54.840 -0.740 0.000 0.874 178 L CB 0.017 41.392 42.059 -1.140 0.000 1.114 178 L HN 0.693 nan 8.230 nan 0.000 0.488 179 F N -1.697 118.312 119.950 0.097 0.000 2.654 179 F HA 0.321 4.843 4.527 -0.009 0.000 0.308 179 F C -0.393 175.602 175.800 0.325 0.000 1.108 179 F CA -1.664 56.395 58.000 0.099 0.000 0.957 179 F CB 0.601 39.514 39.000 -0.145 0.000 1.309 179 F HN -0.276 nan 8.300 nan 0.000 0.446 180 D N 1.232 121.884 120.400 0.421 0.000 2.449 180 D HA 0.263 4.905 4.640 0.003 0.000 0.236 180 D C -1.084 175.435 176.300 0.364 0.000 1.149 180 D CA 0.949 55.136 54.000 0.313 0.000 0.878 180 D CB 0.438 41.345 40.800 0.178 0.000 1.198 180 D HN 0.397 nan 8.370 nan 0.000 0.446 181 F N 0.693 120.533 119.950 -0.182 0.000 2.573 181 F HA 0.316 4.848 4.527 0.008 0.000 0.316 181 F C -0.887 174.675 175.800 -0.396 0.000 1.148 181 F CA -0.478 57.300 58.000 -0.371 0.000 0.940 181 F CB 1.759 40.224 39.000 -0.893 0.000 1.214 181 F HN 0.062 nan 8.300 nan 0.000 0.448 182 T N 4.817 118.829 114.554 -0.903 0.000 2.758 182 T HA 0.520 4.872 4.350 0.003 0.000 0.285 182 T C 0.296 174.448 174.700 -0.913 0.000 0.981 182 T CA -0.319 61.389 62.100 -0.653 0.000 0.965 182 T CB 1.103 69.755 68.868 -0.361 0.000 0.927 182 T HN 0.923 nan 8.240 nan 0.000 0.448 183 G N 2.015 110.516 108.800 -0.499 0.000 2.414 183 G HA2 0.015 3.977 3.960 0.003 0.000 0.236 183 G HA3 0.015 3.977 3.960 0.003 0.000 0.236 183 G C 0.869 175.647 174.900 -0.204 0.000 1.293 183 G CA -0.275 44.675 45.100 -0.250 0.000 0.869 183 G HN 0.756 nan 8.290 nan 0.000 0.556 184 N N -0.531 118.112 118.700 -0.095 0.000 2.373 184 N HA 0.087 4.829 4.740 0.003 0.000 0.181 184 N C 0.513 176.006 175.510 -0.028 0.000 1.082 184 N CA 0.415 53.429 53.050 -0.060 0.000 0.885 184 N CB 0.445 38.929 38.487 -0.004 0.000 0.977 184 N HN 0.393 nan 8.380 nan 0.000 0.462 185 S N -2.171 113.525 115.700 -0.007 0.000 2.705 185 S HA 0.463 4.935 4.470 0.003 0.000 0.280 185 S C 0.842 175.450 174.600 0.014 0.000 1.174 185 S CA -0.270 57.928 58.200 -0.004 0.000 0.823 185 S CB 1.142 64.335 63.200 -0.013 0.000 1.162 185 S HN 0.130 nan 8.310 nan 0.000 0.487 186 K N 0.070 120.478 120.400 0.013 0.000 2.211 186 K HA 0.092 4.414 4.320 0.003 0.000 0.203 186 K C 1.676 178.304 176.600 0.047 0.000 1.050 186 K CA 1.522 57.825 56.287 0.027 0.000 0.945 186 K CB -0.833 31.679 32.500 0.020 0.000 0.732 186 K HN 0.446 nan 8.250 nan 0.000 0.451 187 L N 1.157 122.404 121.223 0.039 0.000 2.240 187 L HA 0.174 4.516 4.340 0.003 0.000 0.211 187 L C 0.426 177.357 176.870 0.103 0.000 1.106 187 L CA 0.888 55.759 54.840 0.052 0.000 0.793 187 L CB -0.028 42.036 42.059 0.009 0.000 0.927 187 L HN 0.472 nan 8.230 nan 0.000 0.446 188 E N 0.123 120.398 120.200 0.125 0.000 2.331 188 E HA 0.187 4.539 4.350 0.003 0.000 0.272 188 E C -0.619 176.152 176.600 0.285 0.000 1.036 188 E CA -0.671 55.881 56.400 0.253 0.000 0.864 188 E CB 1.244 31.121 29.700 0.295 0.000 1.035 188 E HN 0.044 nan 8.360 nan 0.000 0.408 189 L N 3.173 124.643 121.223 0.412 0.000 2.472 189 L HA 0.138 4.480 4.340 0.003 0.000 0.260 189 L C -0.401 176.669 176.870 0.333 0.000 1.209 189 L CA 0.309 55.379 54.840 0.384 0.000 0.817 189 L CB 0.497 42.854 42.059 0.497 0.000 1.106 189 L HN 0.473 nan 8.230 nan 0.000 0.479 190 N N 2.583 121.424 118.700 0.235 0.000 2.258 190 N HA 0.616 5.358 4.740 0.003 0.000 0.299 190 N C -1.479 174.130 175.510 0.165 0.000 1.047 190 N CA -0.119 52.973 53.050 0.070 0.000 0.814 190 N CB 2.059 40.564 38.487 0.029 0.000 1.413 190 N HN 0.494 nan 8.380 nan 0.000 0.478 191 F N -1.069 118.971 119.950 0.149 0.000 2.773 191 F HA 0.570 5.096 4.527 -0.001 0.000 0.314 191 F C -1.312 174.551 175.800 0.106 0.000 1.160 191 F CA -1.171 56.882 58.000 0.088 0.000 0.920 191 F CB 0.735 39.745 39.000 0.017 0.000 1.323 191 F HN -0.036 nan 8.300 nan 0.000 0.457 192 K N 1.466 122.100 120.400 0.390 0.000 2.164 192 K HA 0.786 5.108 4.320 0.003 0.000 0.258 192 K C -0.421 176.360 176.600 0.301 0.000 0.951 192 K CA -0.504 55.942 56.287 0.266 0.000 0.844 192 K CB 1.769 34.358 32.500 0.148 0.000 1.099 192 K HN 0.977 nan 8.250 nan 0.000 0.435 193 A N 1.288 124.257 122.820 0.248 0.000 2.546 193 A HA 0.416 4.738 4.320 0.003 0.000 0.243 193 A C 1.219 178.829 177.584 0.044 0.000 1.063 193 A CA 1.213 53.343 52.037 0.155 0.000 0.757 193 A CB -0.823 18.244 19.000 0.112 0.000 0.991 193 A HN 0.956 nan 8.150 nan 0.000 0.503 194 G N 1.910 110.686 108.800 -0.040 0.000 2.232 194 G HA2 -0.183 3.779 3.960 0.003 0.000 0.226 194 G HA3 -0.183 3.779 3.960 0.003 0.000 0.226 194 G C 0.073 174.916 174.900 -0.095 0.000 0.996 194 G CA 0.240 45.296 45.100 -0.073 0.000 0.626 194 G HN 0.812 nan 8.290 nan 0.000 0.509 195 D N 0.181 120.530 120.400 -0.086 0.000 2.378 195 D HA 0.405 5.047 4.640 0.003 0.000 0.238 195 D C 0.450 176.599 176.300 -0.252 0.000 1.180 195 D CA 0.265 54.190 54.000 -0.125 0.000 0.895 195 D CB 1.611 42.355 40.800 -0.093 0.000 1.192 195 D HN 0.144 nan 8.370 nan 0.000 0.438 196 V N 3.045 122.808 119.914 -0.252 0.000 2.347 196 V HA 0.295 4.417 4.120 0.003 0.000 0.280 196 V C 0.342 176.140 176.094 -0.493 0.000 1.021 196 V CA -0.520 61.544 62.300 -0.395 0.000 0.847 196 V CB 0.932 32.531 31.823 -0.373 0.000 0.990 196 V HN 0.300 nan 8.190 nan 0.000 0.444 197 I N 5.333 125.539 120.570 -0.606 0.000 2.377 197 I HA 0.449 4.621 4.170 0.003 0.000 0.293 197 I C -0.724 175.061 176.117 -0.555 0.000 0.987 197 I CA -0.340 60.634 61.300 -0.543 0.000 1.185 197 I CB 1.568 39.098 38.000 -0.783 0.000 1.341 197 I HN 0.399 nan 8.210 nan 0.000 0.455 198 F N 6.037 125.903 119.950 -0.139 0.000 2.410 198 F HA 0.397 4.928 4.527 0.006 0.000 0.349 198 F C 0.159 175.932 175.800 -0.044 0.000 1.117 198 F CA -0.597 57.343 58.000 -0.100 0.000 1.104 198 F CB 0.914 39.869 39.000 -0.075 0.000 1.122 198 F HN 0.130 nan 8.300 nan 0.000 0.483 199 L N 5.153 126.410 121.223 0.057 0.000 2.360 199 L HA 0.204 4.546 4.340 0.003 0.000 0.276 199 L C 0.748 177.723 176.870 0.175 0.000 1.121 199 L CA -0.130 54.776 54.840 0.109 0.000 0.845 199 L CB 0.712 42.662 42.059 -0.181 0.000 1.143 199 L HN 0.814 nan 8.230 nan 0.000 0.452 200 L N 1.645 123.000 121.223 0.220 0.000 2.286 200 L HA 0.177 4.519 4.340 0.003 0.000 0.203 200 L C 0.911 177.861 176.870 0.134 0.000 1.068 200 L CA 0.542 55.463 54.840 0.135 0.000 0.811 200 L CB 0.368 42.485 42.059 0.096 0.000 0.989 200 L HN 0.744 nan 8.230 nan 0.000 0.467 201 S N -1.036 114.755 115.700 0.151 0.000 2.567 201 S HA 0.671 5.143 4.470 0.003 0.000 0.270 201 S C -0.657 173.869 174.600 -0.124 0.000 1.152 201 S CA -0.605 57.548 58.200 -0.077 0.000 0.835 201 S CB 1.393 64.541 63.200 -0.087 0.000 1.115 201 S HN 0.103 nan 8.310 nan 0.000 0.459 202 R N 2.137 122.387 120.500 -0.417 0.000 2.410 202 R HA 0.818 5.160 4.340 0.003 0.000 0.288 202 R C 0.585 176.798 176.300 -0.146 0.000 1.051 202 R CA -0.088 55.851 56.100 -0.268 0.000 1.021 202 R CB -0.513 29.546 30.300 -0.400 0.000 1.032 202 R HN 0.735 nan 8.270 nan 0.000 0.481 203 I N 0.243 120.774 120.570 -0.065 0.000 3.649 203 I HA 0.179 4.351 4.170 0.003 0.000 0.234 203 I C 0.505 176.609 176.117 -0.022 0.000 1.053 203 I CA 0.628 61.908 61.300 -0.034 0.000 1.538 203 I CB 0.158 38.164 38.000 0.011 0.000 1.445 203 I HN 0.911 nan 8.210 nan 0.000 0.464 204 N N 0.026 118.744 118.700 0.032 0.000 3.512 204 N HA 0.153 4.895 4.740 0.003 0.000 0.360 204 N C 0.415 175.956 175.510 0.051 0.000 1.593 204 N CA -0.713 52.359 53.050 0.036 0.000 0.672 204 N CB 0.348 38.869 38.487 0.056 0.000 2.105 204 N HN -0.085 nan 8.380 nan 0.000 0.645 205 K N -0.571 119.865 120.400 0.061 0.000 2.025 205 K HA -0.062 4.260 4.320 0.003 0.000 0.207 205 K C -0.197 176.423 176.600 0.034 0.000 1.049 205 K CA 1.935 58.247 56.287 0.042 0.000 0.933 205 K CB -0.368 32.156 32.500 0.040 0.000 0.714 205 K HN 0.541 nan 8.250 nan 0.000 0.438 206 D N -1.389 119.067 120.400 0.092 0.000 2.349 206 D HA 0.082 4.724 4.640 0.003 0.000 0.214 206 D C -0.797 175.284 176.300 -0.366 0.000 1.063 206 D CA 0.310 54.269 54.000 -0.067 0.000 0.847 206 D CB 0.236 41.035 40.800 -0.001 0.000 0.933 206 D HN 0.162 nan 8.370 nan 0.000 0.513 207 W N 0.091 121.316 121.300 -0.125 0.000 3.033 207 W HA 0.626 5.295 4.660 0.015 0.000 0.336 207 W C -0.864 175.477 176.519 -0.297 0.000 1.173 207 W CA -0.813 56.400 57.345 -0.221 0.000 1.185 207 W CB 1.073 30.437 29.460 -0.160 0.000 1.425 207 W HN -0.363 nan 8.180 nan 0.000 0.536 208 L N 1.130 122.159 121.223 -0.323 0.000 2.376 208 L HA 0.451 4.793 4.340 0.003 0.000 0.258 208 L C -0.603 176.052 176.870 -0.359 0.000 1.013 208 L CA -1.288 53.299 54.840 -0.421 0.000 0.822 208 L CB 2.320 43.966 42.059 -0.688 0.000 1.388 208 L HN 0.456 nan 8.230 nan 0.000 0.413 209 E N 0.227 120.400 120.200 -0.045 0.000 2.145 209 E HA 0.681 5.033 4.350 0.003 0.000 0.270 209 E C -0.822 175.960 176.600 0.303 0.000 0.906 209 E CA -0.434 56.048 56.400 0.137 0.000 0.761 209 E CB 1.340 31.100 29.700 0.100 0.000 1.116 209 E HN 0.725 nan 8.360 nan 0.000 0.408 210 G N 1.605 110.708 108.800 0.505 0.000 2.949 210 G HA2 0.559 4.521 3.960 0.003 0.000 0.285 210 G HA3 0.559 4.521 3.960 0.003 0.000 0.285 210 G C -1.198 173.861 174.900 0.266 0.000 1.395 210 G CA -0.490 44.870 45.100 0.434 0.000 0.901 210 G HN 0.415 nan 8.290 nan 0.000 0.519 211 T N -1.875 112.785 114.554 0.177 0.000 2.933 211 T HA 0.572 4.924 4.350 0.003 0.000 0.305 211 T C -1.883 172.895 174.700 0.131 0.000 1.092 211 T CA -0.499 61.692 62.100 0.151 0.000 1.008 211 T CB 1.744 70.691 68.868 0.130 0.000 1.102 211 T HN 1.334 nan 8.240 nan 0.000 0.469 212 V N 6.738 126.722 119.914 0.116 0.000 2.532 212 V HA 0.583 4.705 4.120 0.003 0.000 0.294 212 V C -0.360 175.801 176.094 0.113 0.000 1.036 212 V CA -0.638 61.724 62.300 0.102 0.000 0.876 212 V CB 1.006 32.849 31.823 0.033 0.000 1.012 212 V HN 1.136 nan 8.190 nan 0.000 0.432 213 R N 5.067 125.640 120.500 0.120 0.000 2.837 213 R HA -0.218 4.124 4.340 0.003 0.000 0.264 213 R C 1.308 177.657 176.300 0.083 0.000 0.906 213 R CA 0.938 57.095 56.100 0.094 0.000 0.711 213 R CB -1.376 28.975 30.300 0.085 0.000 1.701 213 R HN 1.926 nan 8.270 nan 0.000 0.514 214 G N -0.743 108.103 108.800 0.077 0.000 2.353 214 G HA2 -0.403 3.559 3.960 0.003 0.000 0.258 214 G HA3 -0.403 3.559 3.960 0.003 0.000 0.258 214 G C 0.330 175.290 174.900 0.100 0.000 1.013 214 G CA 0.414 45.563 45.100 0.082 0.000 0.622 214 G HN 1.046 nan 8.290 nan 0.000 0.535 215 A N 0.034 122.918 122.820 0.107 0.000 2.363 215 A HA 0.728 5.050 4.320 0.003 0.000 0.270 215 A C 0.275 177.942 177.584 0.138 0.000 1.121 215 A CA 1.073 53.184 52.037 0.123 0.000 0.800 215 A CB 0.822 19.901 19.000 0.133 0.000 1.052 215 A HN 0.755 nan 8.150 nan 0.000 0.493 216 T N 0.885 115.527 114.554 0.147 0.000 2.921 216 T HA 0.743 5.095 4.350 0.003 0.000 0.297 216 T C 0.054 174.862 174.700 0.181 0.000 1.013 216 T CA 0.226 62.423 62.100 0.162 0.000 0.990 216 T CB 1.757 70.713 68.868 0.146 0.000 1.023 216 T HN 1.590 nan 8.240 nan 0.000 0.447 217 G N 1.699 110.638 108.800 0.231 0.000 2.441 217 G HA2 0.553 4.515 3.960 0.003 0.000 0.294 217 G HA3 0.553 4.515 3.960 0.003 0.000 0.294 217 G C -1.475 173.628 174.900 0.337 0.000 1.393 217 G CA -0.857 44.392 45.100 0.248 0.000 0.796 217 G HN 0.968 nan 8.290 nan 0.000 0.494 218 I N -1.187 119.570 120.570 0.313 0.000 2.488 218 I HA 0.919 5.091 4.170 0.003 0.000 0.299 218 I C -0.595 175.865 176.117 0.571 0.000 0.984 218 I CA -0.991 60.515 61.300 0.343 0.000 1.250 218 I CB 1.466 39.582 38.000 0.192 0.000 1.389 218 I HN 0.568 nan 8.210 nan 0.000 0.488 219 F N 3.156 123.323 119.950 0.362 0.000 2.626 219 F HA 0.785 5.313 4.527 0.001 0.000 0.311 219 F C -2.964 172.571 175.800 -0.442 0.000 1.088 219 F CA -2.791 55.224 58.000 0.024 0.000 0.949 219 F CB 1.147 40.167 39.000 0.033 0.000 1.322 219 F HN 0.252 nan 8.300 nan 0.000 0.461 220 P HA 0.039 nan 4.420 nan 0.000 0.276 220 P C 0.501 177.517 177.300 -0.473 0.000 1.253 220 P CA -0.086 62.246 63.100 -1.280 0.000 0.766 220 P CB 1.745 32.682 31.700 -1.272 0.000 0.845 221 L N 4.488 125.449 121.223 -0.436 0.000 2.353 221 L HA -0.168 4.174 4.340 0.003 0.000 0.220 221 L C 2.183 179.061 176.870 0.014 0.000 1.133 221 L CA 2.248 56.998 54.840 -0.150 0.000 0.798 221 L CB -1.065 40.898 42.059 -0.159 0.000 0.922 221 L HN 0.402 nan 8.230 nan 0.000 0.445 222 S N -1.574 114.153 115.700 0.046 0.000 2.453 222 S HA -0.102 4.370 4.470 0.003 0.000 0.231 222 S C 1.595 176.389 174.600 0.323 0.000 1.005 222 S CA 0.694 58.996 58.200 0.171 0.000 0.949 222 S CB -1.055 62.248 63.200 0.171 0.000 0.774 222 S HN 0.507 nan 8.310 nan 0.000 0.510 223 F N 2.471 122.473 119.950 0.087 0.000 2.693 223 F HA 0.353 4.879 4.527 -0.003 0.000 0.303 223 F C 0.662 176.490 175.800 0.047 0.000 1.143 223 F CA -0.541 57.589 58.000 0.217 0.000 1.389 223 F CB 0.482 39.643 39.000 0.269 0.000 1.060 223 F HN 0.167 nan 8.300 nan 0.000 0.535 224 V N -3.979 116.004 119.914 0.116 0.000 3.188 224 V HA 0.888 5.010 4.120 0.003 0.000 0.305 224 V C -0.827 175.220 176.094 -0.079 0.000 1.232 224 V CA -1.245 61.025 62.300 -0.049 0.000 1.043 224 V CB 1.104 32.887 31.823 -0.066 0.000 1.068 224 V HN -0.212 nan 8.190 nan 0.000 0.439 225 K N 2.239 122.559 120.400 -0.133 0.000 2.307 225 K HA 0.765 5.087 4.320 0.003 0.000 0.263 225 K C -0.595 175.929 176.600 -0.127 0.000 0.973 225 K CA -0.768 55.448 56.287 -0.119 0.000 0.846 225 K CB 1.221 33.639 32.500 -0.137 0.000 1.100 225 K HN 0.752 nan 8.250 nan 0.000 0.438 226 I N 3.822 124.329 120.570 -0.105 0.000 2.618 226 I HA 0.027 4.199 4.170 0.003 0.000 0.284 226 I C 1.321 177.357 176.117 -0.136 0.000 1.146 226 I CA -0.122 61.100 61.300 -0.130 0.000 1.425 226 I CB 0.653 38.584 38.000 -0.115 0.000 1.383 226 I HN 0.748 nan 8.210 nan 0.000 0.562 227 L N 5.399 126.523 121.223 -0.165 0.000 2.357 227 L HA 0.090 4.432 4.340 0.003 0.000 0.211 227 L C 0.947 177.743 176.870 -0.123 0.000 1.075 227 L CA 0.398 55.151 54.840 -0.145 0.000 0.830 227 L CB -0.165 41.791 42.059 -0.172 0.000 0.996 227 L HN 0.695 nan 8.230 nan 0.000 0.467 228 K N 0.575 120.886 120.400 -0.148 0.000 2.619 228 K HA 0.326 4.648 4.320 0.003 0.000 0.251 228 K C -1.175 175.314 176.600 -0.186 0.000 0.987 228 K CA -0.627 55.589 56.287 -0.118 0.000 0.844 228 K CB 0.983 33.435 32.500 -0.080 0.000 1.237 228 K HN -0.143 nan 8.250 nan 0.000 0.447 229 D N 0.536 120.845 120.400 -0.151 0.000 2.384 229 D HA 0.441 5.083 4.640 0.003 0.000 0.244 229 D C -0.017 176.161 176.300 -0.204 0.000 1.251 229 D CA -0.325 53.551 54.000 -0.207 0.000 0.961 229 D CB 0.323 41.081 40.800 -0.070 0.000 1.116 229 D HN 0.392 nan 8.370 nan 0.000 0.484 230 F N 0.191 120.109 119.950 -0.053 0.000 2.490 230 F HA 0.180 4.705 4.527 -0.003 0.000 0.336 230 F C -1.251 174.533 175.800 -0.026 0.000 1.178 230 F CA -1.230 56.721 58.000 -0.082 0.000 1.301 230 F CB -0.086 38.860 39.000 -0.090 0.000 1.175 230 F HN 0.114 nan 8.300 nan 0.000 0.593 231 P HA 0.039 nan 4.420 nan 0.000 0.271 231 P C -0.815 176.565 177.300 0.135 0.000 1.218 231 P CA -0.266 62.950 63.100 0.194 0.000 0.780 231 P CB 0.560 32.442 31.700 0.303 0.000 0.901 232 E N 1.808 122.065 120.200 0.095 0.000 2.415 232 E HA 0.117 4.469 4.350 0.003 0.000 0.262 232 E C 1.763 178.390 176.600 0.045 0.000 1.038 232 E CA 0.703 57.139 56.400 0.061 0.000 0.921 232 E CB 0.143 29.867 29.700 0.039 0.000 0.950 232 E HN 0.453 nan 8.360 nan 0.000 0.438 233 E N 3.230 123.443 120.200 0.020 0.000 2.136 233 E HA -0.264 4.088 4.350 0.003 0.000 0.202 233 E C 1.005 177.608 176.600 0.004 0.000 1.019 233 E CA 2.243 58.643 56.400 0.000 0.000 0.819 233 E CB -0.650 29.041 29.700 -0.015 0.000 0.739 233 E HN 0.606 nan 8.360 nan 0.000 0.458 234 D N 0.375 120.778 120.400 0.005 0.000 2.340 234 D HA 0.049 4.691 4.640 0.003 0.000 0.220 234 D C -0.045 176.257 176.300 0.002 0.000 1.039 234 D CA 0.068 54.068 54.000 -0.001 0.000 0.866 234 D CB -0.158 40.637 40.800 -0.008 0.000 0.913 234 D HN 0.433 nan 8.370 nan 0.000 0.523 235 D N 1.610 122.021 120.400 0.019 0.000 2.401 235 D HA -0.014 4.628 4.640 0.003 0.000 0.254 235 D C -1.515 174.797 176.300 0.021 0.000 1.192 235 D CA -1.326 52.687 54.000 0.021 0.000 0.885 235 D CB 1.672 42.507 40.800 0.058 0.000 1.147 235 D HN 0.043 nan 8.370 nan 0.000 0.478 236 P HA -0.006 nan 4.420 nan 0.000 0.245 236 P C 0.137 177.450 177.300 0.023 0.000 1.212 236 P CA -0.049 63.074 63.100 0.039 0.000 0.774 236 P CB 0.114 31.837 31.700 0.037 0.000 0.999 237 T N 2.326 116.857 114.554 -0.039 0.000 2.853 237 T HA 0.111 4.463 4.350 0.003 0.000 0.298 237 T C 0.604 175.169 174.700 -0.225 0.000 0.978 237 T CA 0.190 62.188 62.100 -0.170 0.000 1.152 237 T CB 0.007 68.731 68.868 -0.240 0.000 0.914 237 T HN 0.088 nan 8.240 nan 0.000 0.539 238 N N 1.954 120.432 118.700 -0.370 0.000 2.447 238 N HA 0.463 5.205 4.740 0.003 0.000 0.271 238 N C -0.896 174.304 175.510 -0.517 0.000 1.226 238 N CA -0.355 52.463 53.050 -0.387 0.000 0.980 238 N CB 0.928 39.015 38.487 -0.667 0.000 1.206 238 N HN 0.552 nan 8.380 nan 0.000 0.558 239 W N 0.196 121.326 121.300 -0.284 0.000 3.138 239 W HA 0.427 5.090 4.660 0.005 0.000 0.331 239 W C -0.856 175.677 176.519 0.023 0.000 1.166 239 W CA -0.618 56.668 57.345 -0.098 0.000 1.212 239 W CB 0.789 30.196 29.460 -0.088 0.000 1.399 239 W HN 0.157 nan 8.180 nan 0.000 0.514 240 L N 3.677 125.096 121.223 0.326 0.000 2.287 240 L HA 0.598 4.940 4.340 0.003 0.000 0.287 240 L C -0.017 176.909 176.870 0.093 0.000 1.022 240 L CA -0.989 53.968 54.840 0.195 0.000 0.814 240 L CB 0.897 42.990 42.059 0.056 0.000 1.217 240 L HN 0.487 nan 8.230 nan 0.000 0.420 241 R N 4.564 125.081 120.500 0.027 0.000 2.308 241 R HA 0.597 4.939 4.340 0.003 0.000 0.305 241 R C -1.393 174.904 176.300 -0.005 0.000 1.053 241 R CA -0.283 55.807 56.100 -0.016 0.000 0.957 241 R CB 0.483 30.759 30.300 -0.040 0.000 1.022 241 R HN 0.820 nan 8.270 nan 0.000 0.461 242 C N 4.553 123.835 119.300 -0.031 0.000 2.455 242 C HA 0.428 4.890 4.460 0.003 0.000 0.320 242 C C -1.265 173.684 174.990 -0.067 0.000 1.226 242 C CA -0.893 58.165 59.018 0.068 0.000 1.569 242 C CB 0.720 28.614 27.740 0.255 0.000 2.200 242 C HN 0.755 nan 8.230 nan 0.000 0.491 243 Y N 1.602 121.854 120.300 -0.080 0.000 2.491 243 Y HA 0.327 4.879 4.550 0.004 0.000 0.334 243 Y C 0.011 175.707 175.900 -0.340 0.000 0.969 243 Y CA -0.445 57.545 58.100 -0.184 0.000 1.241 243 Y CB 0.104 38.512 38.460 -0.087 0.000 1.105 243 Y HN 0.677 nan 8.280 nan 0.000 0.503 244 Y N 4.347 124.441 120.300 -0.344 0.000 2.486 244 Y HA 0.222 4.774 4.550 0.003 0.000 0.348 244 Y C -1.192 174.475 175.900 -0.388 0.000 1.000 244 Y CA -1.528 56.310 58.100 -0.437 0.000 1.253 244 Y CB -0.255 37.920 38.460 -0.475 0.000 1.140 244 Y HN 0.420 nan 8.280 nan 0.000 0.526 245 Y N 5.485 125.697 120.300 -0.145 0.000 2.425 245 Y HA 0.240 4.792 4.550 0.004 0.000 0.347 245 Y C 0.812 176.449 175.900 -0.439 0.000 0.976 245 Y CA -0.465 57.506 58.100 -0.215 0.000 1.190 245 Y CB 0.423 38.844 38.460 -0.065 0.000 1.136 245 Y HN 0.615 nan 8.280 nan 0.000 0.517 246 E N 1.546 121.554 120.200 -0.320 0.000 3.751 246 E HA 0.106 4.458 4.350 0.003 0.000 0.281 246 E C -0.014 176.515 176.600 -0.119 0.000 1.086 246 E CA -0.242 55.963 56.400 -0.324 0.000 1.579 246 E CB 0.482 29.979 29.700 -0.338 0.000 1.666 246 E HN 0.596 nan 8.360 nan 0.000 0.655 247 D N -0.312 120.036 120.400 -0.087 0.000 2.201 247 D HA -0.017 4.625 4.640 0.003 0.000 0.209 247 D C 1.577 177.864 176.300 -0.023 0.000 0.961 247 D CA 1.675 55.650 54.000 -0.041 0.000 0.861 247 D CB -0.048 40.734 40.800 -0.029 0.000 0.997 247 D HN 0.547 nan 8.370 nan 0.000 0.486 248 T N 0.599 115.141 114.554 -0.020 0.000 2.990 248 T HA 0.289 4.641 4.350 0.003 0.000 0.237 248 T C 1.179 175.884 174.700 0.010 0.000 1.009 248 T CA 0.362 62.461 62.100 -0.002 0.000 1.195 248 T CB -0.547 68.323 68.868 0.003 0.000 0.885 248 T HN 0.138 nan 8.240 nan 0.000 0.424 249 I N -2.394 118.177 120.570 0.002 0.000 3.514 249 I HA 0.769 4.941 4.170 0.003 0.000 0.300 249 I C -0.025 176.101 176.117 0.015 0.000 1.194 249 I CA -1.128 60.184 61.300 0.020 0.000 0.968 249 I CB 1.793 39.804 38.000 0.019 0.000 1.418 249 I HN 0.238 nan 8.210 nan 0.000 0.614 250 S N 1.379 117.099 115.700 0.033 0.000 2.673 250 S HA 0.545 5.017 4.470 0.003 0.000 0.256 250 S C -0.157 174.422 174.600 -0.036 0.000 1.141 250 S CA -0.471 57.726 58.200 -0.006 0.000 1.109 250 S CB 0.433 63.739 63.200 0.176 0.000 1.101 250 S HN 0.868 nan 8.310 nan 0.000 0.471 251 T N -0.183 114.326 114.554 -0.074 0.000 2.862 251 T HA 0.844 5.196 4.350 0.003 0.000 0.276 251 T C -0.115 174.530 174.700 -0.091 0.000 0.974 251 T CA -0.611 61.469 62.100 -0.034 0.000 0.966 251 T CB 0.368 69.242 68.868 0.009 0.000 1.072 251 T HN 0.465 nan 8.240 nan 0.000 0.538 252 I N 1.029 121.512 120.570 -0.145 0.000 2.406 252 I HA 0.484 4.656 4.170 0.003 0.000 0.290 252 I C -0.065 175.909 176.117 -0.238 0.000 0.999 252 I CA -0.771 60.353 61.300 -0.294 0.000 1.124 252 I CB 1.851 39.645 38.000 -0.343 0.000 1.289 252 I HN 0.628 nan 8.210 nan 0.000 0.441 253 K N 5.525 125.818 120.400 -0.178 0.000 2.613 253 K HA 0.314 4.636 4.320 0.003 0.000 0.248 253 K C -1.416 175.129 176.600 -0.092 0.000 0.959 253 K CA -0.626 55.567 56.287 -0.156 0.000 0.855 253 K CB 1.304 33.782 32.500 -0.037 0.000 1.143 253 K HN 0.477 nan 8.250 nan 0.000 0.437 254 D N 3.880 124.238 120.400 -0.071 0.000 2.304 254 D HA 0.320 4.962 4.640 0.003 0.000 0.247 254 D C 0.058 176.480 176.300 0.203 0.000 1.089 254 D CA 0.078 54.123 54.000 0.076 0.000 0.910 254 D CB 1.309 42.132 40.800 0.039 0.000 1.199 254 D HN 0.439 nan 8.370 nan 0.000 0.426 255 I N 0.680 121.409 120.570 0.265 0.000 2.533 255 I HA 0.332 4.504 4.170 0.003 0.000 0.290 255 I C -0.138 175.965 176.117 -0.022 0.000 1.056 255 I CA -1.158 60.210 61.300 0.112 0.000 1.057 255 I CB 2.038 40.026 38.000 -0.020 0.000 1.240 255 I HN 0.265 nan 8.210 nan 0.000 0.423 256 A N 6.441 129.018 122.820 -0.405 0.000 2.410 256 A HA 0.503 4.825 4.320 0.003 0.000 0.292 256 A C -0.319 176.942 177.584 -0.538 0.000 1.232 256 A CA -0.144 51.310 52.037 -0.972 0.000 0.893 256 A CB -0.128 18.196 19.000 -1.127 0.000 1.131 256 A HN 0.462 nan 8.150 nan 0.000 0.530 257 V N 4.322 123.965 119.914 -0.450 0.000 2.334 257 V HA 0.152 4.274 4.120 0.003 0.000 0.281 257 V C 0.254 176.139 176.094 -0.348 0.000 1.016 257 V CA -0.407 61.701 62.300 -0.320 0.000 0.832 257 V CB 1.180 32.898 31.823 -0.176 0.000 0.999 257 V HN 0.940 nan 8.190 nan 0.000 0.439 258 E N 4.747 124.756 120.200 -0.318 0.000 2.148 258 E HA 0.216 4.568 4.350 0.003 0.000 0.308 258 E C -0.235 176.248 176.600 -0.194 0.000 1.278 258 E CA -0.114 56.144 56.400 -0.236 0.000 1.368 258 E CB 0.324 29.903 29.700 -0.201 0.000 1.229 258 E HN 0.561 nan 8.360 nan 0.000 0.494 259 E N 1.149 121.188 120.200 -0.268 0.000 2.369 259 E HA 0.123 4.475 4.350 0.003 0.000 0.270 259 E C -0.660 175.673 176.600 -0.445 0.000 0.909 259 E CA -0.764 55.498 56.400 -0.231 0.000 0.775 259 E CB 1.876 31.364 29.700 -0.353 0.000 1.270 259 E HN 0.223 nan 8.360 nan 0.000 0.445 260 D N 1.295 121.424 120.400 -0.451 0.000 2.472 260 D HA -0.073 4.569 4.640 0.003 0.000 0.237 260 D C 1.042 177.190 176.300 -0.253 0.000 1.141 260 D CA 0.018 53.607 54.000 -0.684 0.000 0.875 260 D CB 1.001 41.696 40.800 -0.176 0.000 1.192 260 D HN 0.245 nan 8.370 nan 0.000 0.450 261 L N 3.218 124.238 121.223 -0.338 0.000 2.275 261 L HA -0.143 4.199 4.340 0.003 0.000 0.215 261 L C 2.051 179.032 176.870 0.185 0.000 1.119 261 L CA 1.382 56.100 54.840 -0.202 0.000 0.790 261 L CB -0.140 41.727 42.059 -0.319 0.000 0.919 261 L HN 0.416 nan 8.230 nan 0.000 0.443 262 S N -2.692 113.094 115.700 0.143 0.000 2.540 262 S HA 0.165 4.637 4.470 0.003 0.000 0.218 262 S C 0.860 175.596 174.600 0.228 0.000 0.977 262 S CA 0.024 58.343 58.200 0.199 0.000 0.918 262 S CB -0.564 62.701 63.200 0.108 0.000 0.806 262 S HN 0.471 nan 8.310 nan 0.000 0.496 263 S N 1.569 117.434 115.700 0.274 0.000 2.589 263 S HA 0.421 4.893 4.470 0.003 0.000 0.265 263 S C -0.071 174.668 174.600 0.232 0.000 1.342 263 S CA -0.301 58.046 58.200 0.245 0.000 1.005 263 S CB 0.472 63.843 63.200 0.285 0.000 0.909 263 S HN 0.178 nan 8.310 nan 0.000 0.555 264 T N 3.348 117.952 114.554 0.084 0.000 2.807 264 T HA 0.668 5.020 4.350 0.003 0.000 0.279 264 T C -2.299 172.285 174.700 -0.193 0.000 0.993 264 T CA -0.863 61.167 62.100 -0.117 0.000 0.970 264 T CB 1.592 70.374 68.868 -0.143 0.000 0.950 264 T HN 0.697 nan 8.240 nan 0.000 0.441 265 P HA 0.607 nan 4.420 nan 0.000 0.292 265 P C -1.191 175.874 177.300 -0.391 0.000 1.304 265 P CA -0.855 61.901 63.100 -0.574 0.000 0.848 265 P CB 1.425 32.339 31.700 -1.310 0.000 1.260 266 L N 1.265 122.307 121.223 -0.302 0.000 2.295 266 L HA 0.217 4.558 4.340 0.003 0.000 0.285 266 L C 1.977 178.731 176.870 -0.193 0.000 1.035 266 L CA -0.867 53.851 54.840 -0.202 0.000 0.806 266 L CB 1.412 43.394 42.059 -0.129 0.000 1.214 266 L HN 0.306 nan 8.230 nan 0.000 0.426 267 L N 3.691 124.818 121.223 -0.161 0.000 2.123 267 L HA -0.340 4.002 4.340 0.003 0.000 0.217 267 L C 2.548 179.370 176.870 -0.080 0.000 1.081 267 L CA 2.837 57.607 54.840 -0.117 0.000 0.772 267 L CB -0.703 41.310 42.059 -0.077 0.000 0.890 267 L HN 0.917 nan 8.230 nan 0.000 0.437 268 K N -0.558 119.800 120.400 -0.069 0.000 2.211 268 K HA -0.167 4.155 4.320 0.003 0.000 0.203 268 K C 1.729 178.307 176.600 -0.036 0.000 1.050 268 K CA 1.500 57.763 56.287 -0.039 0.000 0.945 268 K CB -0.703 31.778 32.500 -0.032 0.000 0.732 268 K HN 0.553 nan 8.250 nan 0.000 0.451 269 D N 0.697 121.053 120.400 -0.074 0.000 2.077 269 D HA -0.062 4.580 4.640 0.003 0.000 0.196 269 D C 2.044 178.322 176.300 -0.036 0.000 0.986 269 D CA 1.277 55.243 54.000 -0.056 0.000 0.829 269 D CB -0.093 40.611 40.800 -0.160 0.000 0.983 269 D HN 0.356 nan 8.370 nan 0.000 0.453 270 L N 0.737 121.899 121.223 -0.101 0.000 2.079 270 L HA -0.164 4.178 4.340 0.003 0.000 0.210 270 L C 2.659 179.549 176.870 0.033 0.000 1.081 270 L CA 0.658 55.484 54.840 -0.025 0.000 0.752 270 L CB -0.410 41.623 42.059 -0.044 0.000 0.896 270 L HN 0.053 nan 8.230 nan 0.000 0.433 271 L N -0.501 120.732 121.223 0.017 0.000 2.056 271 L HA -0.216 4.125 4.340 0.003 0.000 0.207 271 L C 2.642 179.539 176.870 0.045 0.000 1.078 271 L CA 1.368 56.231 54.840 0.039 0.000 0.749 271 L CB -0.537 41.537 42.059 0.024 0.000 0.901 271 L HN 0.353 nan 8.230 nan 0.000 0.433 272 E N 0.695 120.917 120.200 0.035 0.000 2.072 272 E HA -0.248 4.104 4.350 0.003 0.000 0.191 272 E C 2.342 178.966 176.600 0.041 0.000 0.985 272 E CA 0.999 57.422 56.400 0.038 0.000 0.801 272 E CB 0.040 29.764 29.700 0.040 0.000 0.750 272 E HN 0.424 nan 8.360 nan 0.000 0.452 273 L N 0.936 122.192 121.223 0.055 0.000 1.976 273 L HA -0.179 4.163 4.340 0.003 0.000 0.209 273 L C 2.746 179.623 176.870 0.012 0.000 1.071 273 L CA 2.344 57.214 54.840 0.049 0.000 0.746 273 L CB -0.689 41.434 42.059 0.107 0.000 0.890 273 L HN 0.293 nan 8.230 nan 0.000 0.432 274 T N -2.794 111.796 114.554 0.060 0.000 2.946 274 T HA -0.206 4.146 4.350 0.003 0.000 0.271 274 T C 1.824 176.594 174.700 0.117 0.000 1.104 274 T CA 1.280 63.446 62.100 0.110 0.000 1.114 274 T CB -0.449 68.557 68.868 0.229 0.000 0.867 274 T HN 0.431 nan 8.240 nan 0.000 0.513 275 R N 0.713 121.253 120.500 0.067 0.000 2.057 275 R HA 0.186 4.528 4.340 0.003 0.000 0.224 275 R C 3.237 179.540 176.300 0.005 0.000 1.136 275 R CA 1.056 57.194 56.100 0.063 0.000 0.968 275 R CB -0.456 29.877 30.300 0.056 0.000 0.863 275 R HN 0.444 nan 8.270 nan 0.000 0.433 276 R N 1.754 122.241 120.500 -0.022 0.000 2.341 276 R HA -0.091 4.251 4.340 0.003 0.000 0.213 276 R C 1.641 177.874 176.300 -0.113 0.000 1.082 276 R CA 1.275 57.347 56.100 -0.046 0.000 1.017 276 R CB -0.711 29.568 30.300 -0.035 0.000 0.860 276 R HN 0.219 nan 8.270 nan 0.000 0.473 277 E N -0.824 119.252 120.200 -0.207 0.000 2.065 277 E HA 0.108 4.460 4.350 0.003 0.000 0.191 277 E C 1.091 177.399 176.600 -0.487 0.000 0.960 277 E CA 0.783 56.925 56.400 -0.429 0.000 0.824 277 E CB -0.015 29.249 29.700 -0.726 0.000 0.793 277 E HN 0.592 nan 8.360 nan 0.000 0.459 278 F N 0.939 120.787 119.950 -0.170 0.000 2.797 278 F HA 0.123 4.652 4.527 0.003 0.000 0.302 278 F C 1.550 177.285 175.800 -0.109 0.000 1.130 278 F CA 0.801 58.653 58.000 -0.246 0.000 1.387 278 F CB -0.741 37.964 39.000 -0.492 0.000 1.107 278 F HN 0.007 nan 8.300 nan 0.000 0.577 279 Q N 0.972 120.801 119.800 0.049 0.000 2.453 279 Q HA -0.248 4.094 4.340 0.003 0.000 0.294 279 Q C 0.250 176.296 176.000 0.078 0.000 1.295 279 Q CA 1.634 57.467 55.803 0.050 0.000 0.853 279 Q CB -2.859 25.905 28.738 0.042 0.000 1.193 279 Q HN 0.712 nan 8.270 nan 0.000 0.461 280 R N -3.151 117.405 120.500 0.094 0.000 2.781 280 R HA 0.771 5.113 4.340 0.003 0.000 0.268 280 R C 0.008 176.359 176.300 0.086 0.000 1.047 280 R CA -0.220 55.936 56.100 0.093 0.000 0.925 280 R CB 0.720 31.092 30.300 0.119 0.000 1.246 280 R HN 0.109 nan 8.270 nan 0.000 0.456 281 E N 0.019 120.264 120.200 0.076 0.000 2.500 281 E HA -0.013 4.339 4.350 0.003 0.000 0.217 281 E C -0.599 176.040 176.600 0.066 0.000 0.848 281 E CA 0.129 56.569 56.400 0.067 0.000 1.217 281 E CB 0.678 30.408 29.700 0.051 0.000 1.217 281 E HN 0.655 nan 8.360 nan 0.000 0.573 282 D N 2.688 123.128 120.400 0.067 0.000 2.994 282 D HA 0.071 4.713 4.640 0.003 0.000 0.240 282 D C 0.353 176.696 176.300 0.073 0.000 1.195 282 D CA -0.086 53.951 54.000 0.061 0.000 0.957 282 D CB -0.683 40.148 40.800 0.052 0.000 1.105 282 D HN 0.228 nan 8.370 nan 0.000 0.477 283 I N -3.174 117.444 120.570 0.080 0.000 2.646 283 I HA 0.782 4.954 4.170 0.003 0.000 0.299 283 I C -0.821 175.347 176.117 0.085 0.000 1.036 283 I CA -1.590 59.765 61.300 0.092 0.000 1.074 283 I CB 2.289 40.350 38.000 0.102 0.000 1.258 283 I HN -0.016 nan 8.210 nan 0.000 0.430 284 A N 6.623 129.498 122.820 0.091 0.000 2.303 284 A HA 0.730 5.052 4.320 0.003 0.000 0.320 284 A C -0.509 177.146 177.584 0.119 0.000 1.192 284 A CA -0.675 51.414 52.037 0.086 0.000 0.821 284 A CB 0.885 19.924 19.000 0.065 0.000 1.188 284 A HN 0.760 nan 8.150 nan 0.000 0.492 285 L N 3.640 124.935 121.223 0.119 0.000 2.281 285 L HA 0.340 4.682 4.340 0.003 0.000 0.285 285 L C -0.128 176.848 176.870 0.177 0.000 1.074 285 L CA -0.251 54.684 54.840 0.158 0.000 0.817 285 L CB 0.232 42.373 42.059 0.138 0.000 1.168 285 L HN 0.708 nan 8.230 nan 0.000 0.434 286 N N 2.673 121.516 118.700 0.237 0.000 2.321 286 N HA 0.568 5.310 4.740 0.003 0.000 0.290 286 N C -1.401 174.338 175.510 0.382 0.000 1.212 286 N CA -0.533 52.653 53.050 0.228 0.000 0.767 286 N CB 2.921 41.498 38.487 0.151 0.000 1.494 286 N HN 0.469 nan 8.380 nan 0.000 0.479 287 Y N -1.699 118.737 120.300 0.226 0.000 2.638 287 Y HA 0.526 5.078 4.550 0.003 0.000 0.339 287 Y C -0.763 175.285 175.900 0.248 0.000 1.084 287 Y CA -1.267 57.014 58.100 0.302 0.000 1.068 287 Y CB 1.286 39.867 38.460 0.201 0.000 1.294 287 Y HN 0.298 nan 8.280 nan 0.000 0.480 288 R N 2.813 123.542 120.500 0.381 0.000 2.207 288 R HA 0.198 4.540 4.340 0.003 0.000 0.334 288 R C -0.931 175.465 176.300 0.160 0.000 1.013 288 R CA -0.420 55.749 56.100 0.116 0.000 0.858 288 R CB 0.490 30.861 30.300 0.120 0.000 1.094 288 R HN 1.041 nan 8.270 nan 0.000 0.457 289 D N 3.239 123.621 120.400 -0.030 0.000 2.406 289 D HA -0.055 4.587 4.640 0.003 0.000 0.234 289 D C 1.285 177.650 176.300 0.108 0.000 1.196 289 D CA 0.757 54.804 54.000 0.078 0.000 0.881 289 D CB 1.061 41.846 40.800 -0.025 0.000 1.205 289 D HN 0.564 nan 8.370 nan 0.000 0.453 290 A N 2.513 125.409 122.820 0.126 0.000 1.927 290 A HA -0.240 4.082 4.320 0.003 0.000 0.220 290 A C 2.249 179.867 177.584 0.057 0.000 1.185 290 A CA 2.710 54.804 52.037 0.094 0.000 0.639 290 A CB -1.686 17.363 19.000 0.083 0.000 0.820 290 A HN 0.804 nan 8.150 nan 0.000 0.451 291 E N -2.339 117.883 120.200 0.037 0.000 2.150 291 E HA 0.235 4.587 4.350 0.003 0.000 0.193 291 E C 1.930 178.533 176.600 0.005 0.000 0.985 291 E CA 1.951 58.362 56.400 0.017 0.000 0.814 291 E CB -0.839 28.866 29.700 0.007 0.000 0.752 291 E HN 1.894 nan 8.360 nan 0.000 0.466 292 G N -0.093 108.706 108.800 -0.002 0.000 2.672 292 G HA2 -0.114 3.848 3.960 0.003 0.000 0.197 292 G HA3 -0.114 3.848 3.960 0.003 0.000 0.197 292 G C -0.152 174.714 174.900 -0.056 0.000 0.995 292 G CA 0.091 45.177 45.100 -0.023 0.000 0.754 292 G HN 0.397 nan 8.290 nan 0.000 0.505 293 D N 1.389 121.753 120.400 -0.061 0.000 2.382 293 D HA 0.401 5.043 4.640 0.003 0.000 0.245 293 D C 0.540 176.756 176.300 -0.140 0.000 1.120 293 D CA -0.255 53.690 54.000 -0.092 0.000 0.890 293 D CB 2.272 43.024 40.800 -0.080 0.000 1.201 293 D HN 0.253 nan 8.370 nan 0.000 0.433 294 L N 1.963 123.091 121.223 -0.159 0.000 2.436 294 L HA 0.260 4.602 4.340 0.003 0.000 0.265 294 L C -0.776 175.948 176.870 -0.244 0.000 1.168 294 L CA -0.061 54.659 54.840 -0.199 0.000 0.815 294 L CB 1.161 43.112 42.059 -0.180 0.000 1.109 294 L HN 0.191 nan 8.230 nan 0.000 0.462 295 V N 3.364 123.065 119.914 -0.355 0.000 2.686 295 V HA 0.713 4.835 4.120 0.003 0.000 0.306 295 V C 0.133 176.088 176.094 -0.232 0.000 1.065 295 V CA -0.567 61.503 62.300 -0.382 0.000 0.894 295 V CB 1.446 32.827 31.823 -0.737 0.000 1.004 295 V HN 0.950 nan 8.190 nan 0.000 0.424 296 R N 3.965 124.402 120.500 -0.105 0.000 2.340 296 R HA 0.741 5.083 4.340 0.003 0.000 0.300 296 R C -0.567 175.752 176.300 0.032 0.000 1.069 296 R CA -0.298 55.790 56.100 -0.020 0.000 0.984 296 R CB 0.295 30.586 30.300 -0.015 0.000 1.003 296 R HN 0.747 nan 8.270 nan 0.000 0.459 297 L N 3.771 125.042 121.223 0.080 0.000 2.315 297 L HA 0.336 4.678 4.340 0.003 0.000 0.278 297 L C 1.566 178.462 176.870 0.043 0.000 1.088 297 L CA -0.122 54.775 54.840 0.095 0.000 0.899 297 L CB 0.885 43.017 42.059 0.122 0.000 1.277 297 L HN 0.821 nan 8.230 nan 0.000 0.431 298 L N 0.827 122.066 121.223 0.027 0.000 2.388 298 L HA 0.533 4.875 4.340 0.003 0.000 0.209 298 L C 1.318 178.187 176.870 -0.002 0.000 1.061 298 L CA 1.202 56.049 54.840 0.011 0.000 0.834 298 L CB -0.807 41.257 42.059 0.008 0.000 1.029 298 L HN 0.648 nan 8.230 nan 0.000 0.473 299 S N -1.035 114.661 115.700 -0.007 0.000 2.568 299 S HA 0.516 4.988 4.470 0.003 0.000 0.302 299 S C 0.715 175.288 174.600 -0.045 0.000 1.082 299 S CA -0.059 58.127 58.200 -0.022 0.000 1.009 299 S CB 0.648 63.839 63.200 -0.016 0.000 1.069 299 S HN 0.290 nan 8.310 nan 0.000 0.500 300 D N 1.639 122.005 120.400 -0.058 0.000 2.104 300 D HA -0.015 4.627 4.640 0.003 0.000 0.194 300 D C 2.250 178.493 176.300 -0.094 0.000 0.994 300 D CA 1.962 55.908 54.000 -0.090 0.000 0.830 300 D CB -0.488 40.263 40.800 -0.080 0.000 0.959 300 D HN 0.866 nan 8.370 nan 0.000 0.452 301 E N 1.292 121.454 120.200 -0.063 0.000 2.331 301 E HA -0.204 4.148 4.350 0.003 0.000 0.199 301 E C 1.605 178.170 176.600 -0.058 0.000 1.008 301 E CA 1.391 57.757 56.400 -0.057 0.000 0.843 301 E CB -0.530 29.150 29.700 -0.033 0.000 0.761 301 E HN 0.270 nan 8.360 nan 0.000 0.507 302 D N -0.316 120.055 120.400 -0.048 0.000 2.120 302 D HA -0.062 4.580 4.640 0.003 0.000 0.202 302 D C 2.169 178.415 176.300 -0.090 0.000 0.972 302 D CA 1.305 55.296 54.000 -0.015 0.000 0.837 302 D CB -0.129 40.688 40.800 0.028 0.000 0.989 302 D HN 0.329 nan 8.370 nan 0.000 0.469 303 V N 1.813 121.629 119.914 -0.164 0.000 2.255 303 V HA -0.272 3.850 4.120 0.003 0.000 0.247 303 V C 2.581 178.440 176.094 -0.392 0.000 1.051 303 V CA 2.010 64.113 62.300 -0.329 0.000 1.018 303 V CB -0.784 30.830 31.823 -0.348 0.000 0.641 303 V HN 0.180 nan 8.190 nan 0.000 0.445 304 A N -0.533 122.123 122.820 -0.274 0.000 1.978 304 A HA -0.215 4.107 4.320 0.003 0.000 0.220 304 A C 2.127 179.586 177.584 -0.209 0.000 1.170 304 A CA 2.168 54.063 52.037 -0.236 0.000 0.636 304 A CB -0.525 18.385 19.000 -0.150 0.000 0.810 304 A HN 0.481 nan 8.150 nan 0.000 0.448 305 L N -0.756 120.364 121.223 -0.171 0.000 2.131 305 L HA -0.019 4.323 4.340 0.003 0.000 0.206 305 L C 2.373 179.120 176.870 -0.205 0.000 1.087 305 L CA 2.351 57.119 54.840 -0.119 0.000 0.767 305 L CB -0.608 41.432 42.059 -0.032 0.000 0.917 305 L HN 0.557 nan 8.230 nan 0.000 0.441 306 M N -1.276 118.081 119.600 -0.405 0.000 2.065 306 M HA -0.202 4.280 4.480 0.003 0.000 0.259 306 M C 1.955 177.949 176.300 -0.510 0.000 1.071 306 M CA 2.681 57.517 55.300 -0.773 0.000 1.109 306 M CB -0.303 31.584 32.600 -1.188 0.000 1.313 306 M HN 0.107 nan 8.290 nan 0.000 0.408 307 V N 1.228 120.789 119.914 -0.589 0.000 2.287 307 V HA -0.302 3.820 4.120 0.003 0.000 0.248 307 V C 3.206 179.204 176.094 -0.160 0.000 1.053 307 V CA 2.817 64.825 62.300 -0.487 0.000 1.027 307 V CB -2.217 29.259 31.823 -0.578 0.000 0.646 307 V HN 0.735 nan 8.190 nan 0.000 0.447 308 R N -0.296 120.114 120.500 -0.150 0.000 2.105 308 R HA -0.251 4.091 4.340 0.003 0.000 0.239 308 R C 2.093 178.381 176.300 -0.021 0.000 1.135 308 R CA 2.186 58.250 56.100 -0.060 0.000 0.967 308 R CB -1.184 29.080 30.300 -0.058 0.000 0.861 308 R HN 0.718 nan 8.270 nan 0.000 0.442 309 Q N -0.698 119.079 119.800 -0.039 0.000 2.050 309 Q HA 0.005 4.347 4.340 0.003 0.000 0.202 309 Q C 2.646 178.678 176.000 0.053 0.000 0.980 309 Q CA 1.481 57.292 55.803 0.014 0.000 0.840 309 Q CB -0.184 28.569 28.738 0.025 0.000 0.898 309 Q HN 0.685 nan 8.270 nan 0.000 0.424 310 A N 1.126 123.988 122.820 0.069 0.000 2.014 310 A HA -0.149 4.173 4.320 0.003 0.000 0.218 310 A C 2.301 179.968 177.584 0.138 0.000 1.163 310 A CA 1.459 53.582 52.037 0.143 0.000 0.652 310 A CB -0.910 18.245 19.000 0.258 0.000 0.808 310 A HN 0.407 nan 8.150 nan 0.000 0.449 311 R N -0.685 119.888 120.500 0.121 0.000 2.208 311 R HA -0.215 4.127 4.340 0.003 0.000 0.262 311 R C 2.350 178.699 176.300 0.083 0.000 1.166 311 R CA 2.825 58.989 56.100 0.107 0.000 0.987 311 R CB -2.140 28.203 30.300 0.073 0.000 0.887 311 R HN 0.833 nan 8.270 nan 0.000 0.459 312 G N -0.245 108.597 108.800 0.071 0.000 2.492 312 G HA2 0.252 4.213 3.960 0.003 0.000 0.214 312 G HA3 0.252 4.213 3.960 0.003 0.000 0.214 312 G C 0.791 175.726 174.900 0.058 0.000 1.147 312 G CA 0.042 45.176 45.100 0.057 0.000 0.809 312 G HN 0.508 nan 8.290 nan 0.000 0.533 313 L N 1.529 122.795 121.223 0.073 0.000 2.605 313 L HA 0.058 4.400 4.340 0.003 0.000 0.296 313 L C -1.813 175.091 176.870 0.057 0.000 1.255 313 L CA -1.115 53.768 54.840 0.072 0.000 0.879 313 L CB -0.094 42.023 42.059 0.095 0.000 1.124 313 L HN 0.019 nan 8.230 nan 0.000 0.507 314 P HA -0.034 nan 4.420 nan 0.000 0.258 314 P C -0.456 176.861 177.300 0.029 0.000 1.187 314 P CA 0.040 63.159 63.100 0.032 0.000 0.767 314 P CB 0.319 32.037 31.700 0.030 0.000 0.770 315 S N 1.920 117.631 115.700 0.017 0.000 2.549 315 S HA 0.454 4.926 4.470 0.003 0.000 0.283 315 S C 0.254 174.847 174.600 -0.012 0.000 1.320 315 S CA -0.656 57.546 58.200 0.003 0.000 1.058 315 S CB 0.216 63.412 63.200 -0.006 0.000 0.882 315 S HN 0.577 nan 8.310 nan 0.000 0.498 316 Q N 1.935 121.722 119.800 -0.022 0.000 2.205 316 Q HA 0.462 4.804 4.340 0.003 0.000 0.249 316 Q C 0.986 176.951 176.000 -0.058 0.000 0.948 316 Q CA -0.441 55.339 55.803 -0.038 0.000 0.895 316 Q CB 0.318 29.034 28.738 -0.037 0.000 1.249 316 Q HN 0.932 nan 8.270 nan 0.000 0.458 317 K N -0.306 120.053 120.400 -0.068 0.000 2.032 317 K HA -0.093 4.229 4.320 0.003 0.000 0.209 317 K C 0.639 177.192 176.600 -0.079 0.000 1.048 317 K CA 1.870 58.115 56.287 -0.070 0.000 0.927 317 K CB 0.206 32.663 32.500 -0.072 0.000 0.712 317 K HN 0.602 nan 8.250 nan 0.000 0.441 318 R N -0.014 120.441 120.500 -0.075 0.000 2.688 318 R HA 0.216 4.558 4.340 0.003 0.000 0.396 318 R C -1.449 174.805 176.300 -0.075 0.000 1.081 318 R CA -0.295 55.761 56.100 -0.073 0.000 1.093 318 R CB 0.754 31.075 30.300 0.035 0.000 1.338 318 R HN 0.011 nan 8.270 nan 0.000 0.613 319 L N 0.937 122.075 121.223 -0.142 0.000 2.376 319 L HA 0.467 4.809 4.340 0.003 0.000 0.275 319 L C -0.558 176.190 176.870 -0.203 0.000 0.987 319 L CA -0.641 54.123 54.840 -0.126 0.000 0.828 319 L CB 1.058 43.082 42.059 -0.058 0.000 1.249 319 L HN -0.011 nan 8.230 nan 0.000 0.409 320 F N 6.222 126.037 119.950 -0.225 0.000 2.607 320 F HA 0.115 4.645 4.527 0.004 0.000 0.374 320 F C -0.882 174.717 175.800 -0.335 0.000 1.104 320 F CA -0.650 57.114 58.000 -0.395 0.000 1.296 320 F CB 0.122 38.563 39.000 -0.931 0.000 1.085 320 F HN 0.505 nan 8.300 nan 0.000 0.584 321 P HA -0.161 nan 4.420 nan 0.000 0.218 321 P C -0.055 177.328 177.300 0.139 0.000 1.149 321 P CA 1.224 64.379 63.100 0.092 0.000 0.817 321 P CB -0.053 31.748 31.700 0.168 0.000 0.785 322 W N 1.289 122.666 121.300 0.127 0.000 2.322 322 W HA 0.587 5.250 4.660 0.005 0.000 0.307 322 W C -0.573 176.003 176.519 0.095 0.000 1.220 322 W CA -0.991 56.391 57.345 0.061 0.000 1.210 322 W CB 0.317 29.746 29.460 -0.052 0.000 1.223 322 W HN -0.210 nan 8.180 nan 0.000 0.511 323 K N 3.015 123.560 120.400 0.242 0.000 2.292 323 K HA 0.412 4.734 4.320 0.003 0.000 0.257 323 K C -0.566 176.117 176.600 0.139 0.000 0.940 323 K CA -1.054 55.315 56.287 0.137 0.000 0.811 323 K CB 2.097 34.694 32.500 0.162 0.000 1.120 323 K HN 0.171 nan 8.250 nan 0.000 0.428 324 L N 2.777 124.090 121.223 0.150 0.000 2.418 324 L HA 0.208 4.550 4.340 0.003 0.000 0.265 324 L C -0.027 176.842 176.870 -0.002 0.000 1.143 324 L CA 0.220 55.164 54.840 0.174 0.000 0.809 324 L CB 0.356 42.562 42.059 0.244 0.000 1.124 324 L HN 0.556 nan 8.230 nan 0.000 0.456 325 H N 3.142 122.408 119.070 0.326 0.000 2.854 325 H HA 0.337 4.895 4.556 0.003 0.000 0.275 325 H C -0.748 174.772 175.328 0.321 0.000 1.198 325 H CA -0.713 55.551 56.048 0.361 0.000 1.489 325 H CB 0.946 30.947 29.762 0.397 0.000 1.519 325 H HN 0.292 nan 8.280 nan 0.000 0.503 326 I N 2.964 123.729 120.570 0.325 0.000 2.496 326 I HA 0.071 4.243 4.170 0.003 0.000 0.285 326 I C 1.069 177.378 176.117 0.319 0.000 1.080 326 I CA 0.256 61.695 61.300 0.232 0.000 1.404 326 I CB 1.024 39.033 38.000 0.016 0.000 1.403 326 I HN 0.490 nan 8.210 nan 0.000 0.539 327 T N 1.829 116.526 114.554 0.239 0.000 2.906 327 T HA 0.787 5.139 4.350 0.003 0.000 0.295 327 T C -0.291 174.479 174.700 0.115 0.000 1.075 327 T CA -0.925 61.287 62.100 0.187 0.000 1.005 327 T CB 1.161 70.095 68.868 0.111 0.000 1.136 327 T HN 0.670 nan 8.240 nan 0.000 0.498 328 Q N -0.227 119.616 119.800 0.070 0.000 2.373 328 Q HA 0.603 4.945 4.340 0.003 0.000 0.255 328 Q C 0.053 176.079 176.000 0.042 0.000 0.980 328 Q CA -0.217 55.619 55.803 0.055 0.000 0.882 328 Q CB -0.558 28.193 28.738 0.022 0.000 1.249 328 Q HN 1.331 nan 8.270 nan 0.000 0.438 329 K N 0.350 120.776 120.400 0.044 0.000 2.235 329 K HA 0.703 5.025 4.320 0.003 0.000 0.266 329 K C -0.307 176.307 176.600 0.023 0.000 0.980 329 K CA 0.107 56.414 56.287 0.033 0.000 0.849 329 K CB 0.455 32.979 32.500 0.039 0.000 1.098 329 K HN 1.339 nan 8.250 nan 0.000 0.445 330 D N 0.000 120.408 120.400 0.014 0.000 6.856 330 D HA 0.000 4.642 4.640 0.003 0.000 0.175 330 D CA 0.000 54.006 54.000 0.009 0.000 0.868 330 D CB 0.000 40.802 40.800 0.003 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683