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 1kax_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAMRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 P HA 0.601 nan 4.420 nan 0.000 0.270 5 P C -0.273 177.037 177.300 0.016 0.000 1.223 5 P CA 0.396 63.501 63.100 0.009 0.000 0.785 5 P CB 1.196 32.901 31.700 0.009 0.000 0.923 6 A N 1.230 124.062 122.820 0.019 0.000 2.293 6 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 6 A C 0.228 177.822 177.584 0.017 0.000 1.119 6 A CA -0.502 51.543 52.037 0.014 0.000 0.823 6 A CB 0.714 19.719 19.000 0.007 0.000 1.097 6 A HN 0.521 nan 8.150 nan 0.000 0.491 7 V N -1.215 118.703 119.914 0.008 0.000 3.019 7 V HA 0.964 5.084 4.120 -0.000 0.000 0.317 7 V C 0.237 176.326 176.094 -0.009 0.000 1.094 7 V CA -0.240 62.061 62.300 0.002 0.000 1.000 7 V CB 1.543 33.367 31.823 0.001 0.000 1.060 7 V HN 1.367 nan 8.190 nan 0.000 0.443 8 G N 1.470 110.261 108.800 -0.016 0.000 2.470 8 G HA2 0.736 4.696 3.960 -0.000 0.000 0.320 8 G HA3 0.736 4.696 3.960 -0.000 0.000 0.320 8 G C -1.081 173.808 174.900 -0.018 0.000 1.245 8 G CA -0.695 44.393 45.100 -0.021 0.000 0.935 8 G HN 0.790 nan 8.290 nan 0.000 0.476 9 I N 1.631 122.191 120.570 -0.017 0.000 2.498 9 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 9 I C -1.321 174.788 176.117 -0.015 0.000 1.032 9 I CA -0.821 60.472 61.300 -0.012 0.000 1.073 9 I CB 2.593 40.588 38.000 -0.008 0.000 1.251 9 I HN 0.369 nan 8.210 nan 0.000 0.426 10 D N 6.846 127.242 120.400 -0.006 0.000 2.441 10 D HA 0.370 5.010 4.640 -0.000 0.000 0.231 10 D C -1.288 175.017 176.300 0.008 0.000 1.073 10 D CA -0.376 53.619 54.000 -0.008 0.000 0.850 10 D CB 1.269 42.070 40.800 0.002 0.000 1.062 10 D HN 0.164 nan 8.370 nan 0.000 0.524 11 L N 4.034 125.255 121.223 -0.004 0.000 2.257 11 L HA 0.704 5.044 4.340 -0.000 0.000 0.290 11 L C 0.662 177.542 176.870 0.016 0.000 1.044 11 L CA 0.002 54.850 54.840 0.013 0.000 0.810 11 L CB 1.237 43.301 42.059 0.009 0.000 1.193 11 L HN 0.522 nan 8.230 nan 0.000 0.425 12 G N 0.969 109.799 108.800 0.051 0.000 2.644 12 G HA2 0.446 4.406 3.960 -0.000 0.000 0.307 12 G HA3 0.446 4.406 3.960 -0.000 0.000 0.307 12 G C 0.714 175.665 174.900 0.085 0.000 1.250 12 G CA 0.257 45.397 45.100 0.066 0.000 0.996 12 G HN 0.614 nan 8.290 nan 0.000 0.489 13 T N -3.008 111.608 114.554 0.103 0.000 2.821 13 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 13 T C 2.114 176.878 174.700 0.106 0.000 1.046 13 T CA 2.464 64.638 62.100 0.123 0.000 1.139 13 T CB -0.478 68.483 68.868 0.155 0.000 0.871 13 T HN 0.670 nan 8.240 nan 0.000 0.454 14 T N -2.462 112.154 114.554 0.105 0.000 3.038 14 T HA 0.332 4.682 4.350 -0.000 0.000 0.244 14 T C 0.015 174.555 174.700 -0.267 0.000 1.016 14 T CA -0.321 61.776 62.100 -0.004 0.000 1.098 14 T CB -0.124 68.802 68.868 0.097 0.000 0.954 14 T HN 0.462 nan 8.240 nan 0.000 0.469 15 Y N 0.382 120.741 120.300 0.097 0.000 2.588 15 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 15 Y C -0.418 175.512 175.900 0.049 0.000 1.065 15 Y CA -1.182 56.961 58.100 0.071 0.000 1.038 15 Y CB 2.437 40.926 38.460 0.049 0.000 1.297 15 Y HN -0.017 nan 8.280 nan 0.000 0.467 16 S N 0.680 116.502 115.700 0.204 0.000 2.566 16 S HA 0.705 5.175 4.470 -0.000 0.000 0.298 16 S C -1.477 173.180 174.600 0.095 0.000 1.083 16 S CA -0.633 57.634 58.200 0.111 0.000 0.978 16 S CB 1.865 65.105 63.200 0.066 0.000 1.073 16 S HN 0.726 nan 8.310 nan 0.000 0.491 17 C N 2.465 121.797 119.300 0.054 0.000 2.698 17 C HA 0.861 5.321 4.460 -0.000 0.000 0.309 17 C C -0.819 174.175 174.990 0.006 0.000 1.186 17 C CA -0.284 58.752 59.018 0.029 0.000 1.474 17 C CB 0.763 28.521 27.740 0.029 0.000 2.020 17 C HN 0.741 nan 8.230 nan 0.000 0.474 18 V N 5.096 125.002 119.914 -0.014 0.000 2.709 18 V HA 0.972 5.092 4.120 -0.000 0.000 0.308 18 V C 0.053 176.110 176.094 -0.063 0.000 1.062 18 V CA 0.741 63.023 62.300 -0.030 0.000 0.901 18 V CB 1.767 33.574 31.823 -0.026 0.000 1.003 18 V HN 1.294 nan 8.190 nan 0.000 0.425 19 G N 3.388 112.150 108.800 -0.063 0.000 2.642 19 G HA2 0.707 4.667 3.960 -0.000 0.000 0.293 19 G HA3 0.707 4.667 3.960 -0.000 0.000 0.293 19 G C -1.827 173.028 174.900 -0.075 0.000 1.341 19 G CA -0.491 44.548 45.100 -0.102 0.000 0.916 19 G HN 1.242 nan 8.290 nan 0.000 0.474 20 V N 0.690 120.553 119.914 -0.085 0.000 2.808 20 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 20 V C -1.704 174.398 176.094 0.013 0.000 1.099 20 V CA -1.033 61.260 62.300 -0.012 0.000 0.920 20 V CB 1.691 33.525 31.823 0.019 0.000 1.014 20 V HN 0.729 nan 8.190 nan 0.000 0.425 21 F N 6.292 126.178 119.950 -0.107 0.000 2.404 21 F HA 0.634 5.161 4.527 -0.000 0.000 0.358 21 F C 0.124 175.876 175.800 -0.080 0.000 1.120 21 F CA 0.224 58.158 58.000 -0.110 0.000 1.144 21 F CB 0.764 39.707 39.000 -0.096 0.000 1.133 21 F HN 0.569 nan 8.300 nan 0.000 0.495 22 Q N 4.758 124.282 119.800 -0.459 0.000 2.331 22 Q HA 0.227 4.567 4.340 -0.000 0.000 0.272 22 Q C -0.904 174.819 176.000 -0.462 0.000 1.062 22 Q CA -1.075 54.481 55.803 -0.411 0.000 0.806 22 Q CB 2.097 30.708 28.738 -0.211 0.000 1.312 22 Q HN 0.818 nan 8.270 nan 0.000 0.431 23 H N 0.783 119.648 119.070 -0.342 0.000 2.604 23 H HA -0.227 4.330 4.556 0.001 0.000 0.321 23 H C 0.997 176.106 175.328 -0.365 0.000 1.132 23 H CA 0.735 56.624 56.048 -0.265 0.000 1.129 23 H CB -1.120 28.546 29.762 -0.159 0.000 1.526 23 H HN 1.155 nan 8.280 nan 0.000 0.415 24 G N 0.243 108.731 108.800 -0.520 0.000 2.212 24 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.267 24 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.267 24 G C 0.112 174.743 174.900 -0.448 0.000 1.002 24 G CA 1.023 45.859 45.100 -0.440 0.000 0.729 24 G HN 0.585 nan 8.290 nan 0.000 0.517 25 K N -0.746 119.239 120.400 -0.692 0.000 2.468 25 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 25 K C -0.397 175.997 176.600 -0.343 0.000 0.932 25 K CA -0.963 55.136 56.287 -0.313 0.000 0.794 25 K CB 3.005 35.414 32.500 -0.152 0.000 1.241 25 K HN 0.001 nan 8.250 nan 0.000 0.428 26 V N 2.393 122.176 119.914 -0.218 0.000 2.461 26 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 26 V C -0.168 175.745 176.094 -0.301 0.000 1.047 26 V CA -0.272 61.835 62.300 -0.321 0.000 0.955 26 V CB 1.161 32.445 31.823 -0.898 0.000 0.988 26 V HN 0.704 nan 8.190 nan 0.000 0.471 27 E N 5.503 125.567 120.200 -0.226 0.000 2.113 27 E HA 0.369 4.719 4.350 -0.000 0.000 0.273 27 E C -0.910 175.538 176.600 -0.253 0.000 0.924 27 E CA -0.508 55.762 56.400 -0.216 0.000 0.764 27 E CB 0.914 30.487 29.700 -0.211 0.000 1.104 27 E HN 0.434 nan 8.360 nan 0.000 0.406 28 I N 6.508 126.959 120.570 -0.199 0.000 2.322 28 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 28 I C 0.202 176.188 176.117 -0.218 0.000 1.060 28 I CA -0.484 60.721 61.300 -0.158 0.000 1.309 28 I CB 0.167 38.127 38.000 -0.066 0.000 1.415 28 I HN 0.661 nan 8.210 nan 0.000 0.492 29 I N 5.799 126.210 120.570 -0.266 0.000 2.452 29 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 29 I C 0.974 176.996 176.117 -0.159 0.000 1.079 29 I CA -0.105 60.999 61.300 -0.326 0.000 1.387 29 I CB 0.700 38.492 38.000 -0.346 0.000 1.404 29 I HN 0.611 nan 8.210 nan 0.000 0.522 30 A N 6.012 128.757 122.820 -0.125 0.000 2.371 30 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 30 A C 0.155 177.729 177.584 -0.017 0.000 1.089 30 A CA -0.626 51.381 52.037 -0.050 0.000 0.794 30 A CB 0.265 19.249 19.000 -0.027 0.000 1.029 30 A HN 0.844 nan 8.150 nan 0.000 0.488 31 N N 0.639 119.338 118.700 -0.002 0.000 2.431 31 N HA 0.120 4.860 4.740 -0.000 0.000 0.289 31 N C -0.030 175.490 175.510 0.016 0.000 1.277 31 N CA -0.220 52.836 53.050 0.010 0.000 0.972 31 N CB 0.029 38.524 38.487 0.013 0.000 1.143 31 N HN 0.449 nan 8.380 nan 0.000 0.578 32 D N -1.138 119.272 120.400 0.015 0.000 2.221 32 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 32 D C 0.888 177.195 176.300 0.011 0.000 0.982 32 D CA 1.436 55.444 54.000 0.014 0.000 0.857 32 D CB -0.138 40.667 40.800 0.010 0.000 0.934 32 D HN 0.532 nan 8.370 nan 0.000 0.475 33 Q N -0.979 118.826 119.800 0.010 0.000 2.360 33 Q HA 0.342 4.682 4.340 -0.000 0.000 0.202 33 Q C 1.265 177.269 176.000 0.007 0.000 0.915 33 Q CA 0.508 56.316 55.803 0.008 0.000 0.943 33 Q CB 0.589 29.331 28.738 0.007 0.000 1.064 33 Q HN 0.240 nan 8.270 nan 0.000 0.511 34 G N 0.474 109.279 108.800 0.008 0.000 2.136 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 34 G C -0.307 174.592 174.900 -0.002 0.000 0.989 34 G CA -0.140 44.962 45.100 0.004 0.000 0.682 34 G HN 0.263 nan 8.290 nan 0.000 0.522 35 N N -0.172 118.529 118.700 0.001 0.000 2.455 35 N HA 0.420 5.160 4.740 -0.000 0.000 0.280 35 N C 1.276 176.780 175.510 -0.010 0.000 1.055 35 N CA -0.481 52.567 53.050 -0.003 0.000 0.961 35 N CB 1.020 39.518 38.487 0.018 0.000 1.121 35 N HN 0.308 nan 8.380 nan 0.000 0.476 36 R N -0.296 120.188 120.500 -0.027 0.000 2.307 36 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 36 R C 0.306 176.593 176.300 -0.022 0.000 1.000 36 R CA 0.583 56.662 56.100 -0.034 0.000 1.023 36 R CB 0.077 30.352 30.300 -0.041 0.000 0.908 36 R HN 0.638 nan 8.270 nan 0.000 0.473 37 T N -2.998 111.551 114.554 -0.008 0.000 2.909 37 T HA 0.401 4.751 4.350 -0.000 0.000 0.299 37 T C -0.393 174.400 174.700 0.155 0.000 1.073 37 T CA -0.805 61.323 62.100 0.046 0.000 0.999 37 T CB 2.663 71.511 68.868 -0.034 0.000 1.098 37 T HN -0.250 nan 8.240 nan 0.000 0.477 38 T N 4.085 118.763 114.554 0.207 0.000 2.807 38 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 38 T C -2.770 172.041 174.700 0.185 0.000 0.993 38 T CA -1.328 60.882 62.100 0.184 0.000 0.970 38 T CB 1.463 70.380 68.868 0.081 0.000 0.950 38 T HN 0.434 nan 8.240 nan 0.000 0.441 39 P HA 0.090 nan 4.420 nan 0.000 0.262 39 P C -0.229 177.081 177.300 0.016 0.000 1.182 39 P CA -0.018 62.949 63.100 -0.221 0.000 0.761 39 P CB 0.256 31.768 31.700 -0.314 0.000 0.795 40 S N 2.647 118.384 115.700 0.062 0.000 3.864 40 S HA 0.147 4.617 4.470 -0.000 0.000 0.202 40 S C -0.311 174.359 174.600 0.117 0.000 1.402 40 S CA 0.144 58.394 58.200 0.084 0.000 1.072 40 S CB -1.192 62.034 63.200 0.042 0.000 1.383 40 S HN 0.322 nan 8.310 nan 0.000 0.458 41 Y N -0.003 120.243 120.300 -0.089 0.000 2.468 41 Y HA 0.629 5.179 4.550 -0.000 0.000 0.342 41 Y C 0.039 175.859 175.900 -0.133 0.000 1.021 41 Y CA -1.244 56.813 58.100 -0.071 0.000 1.079 41 Y CB 1.487 39.907 38.460 -0.066 0.000 1.226 41 Y HN -0.006 nan 8.280 nan 0.000 0.460 42 V N 2.009 121.873 119.914 -0.082 0.000 2.760 42 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 42 V C -0.798 175.112 176.094 -0.308 0.000 1.077 42 V CA -0.964 61.174 62.300 -0.270 0.000 0.910 42 V CB 1.663 33.260 31.823 -0.378 0.000 1.008 42 V HN 0.860 nan 8.190 nan 0.000 0.424 43 A N 3.861 126.413 122.820 -0.447 0.000 2.435 43 A HA 0.974 5.294 4.320 -0.000 0.000 0.304 43 A C -1.523 175.720 177.584 -0.568 0.000 1.064 43 A CA -0.407 51.445 52.037 -0.308 0.000 0.727 43 A CB 1.370 20.325 19.000 -0.076 0.000 1.284 43 A HN 0.621 nan 8.150 nan 0.000 0.415 44 F N 0.977 120.940 119.950 0.022 0.000 2.493 44 F HA 0.640 5.166 4.527 -0.001 0.000 0.329 44 F C 0.908 176.818 175.800 0.184 0.000 1.126 44 F CA -0.080 57.982 58.000 0.104 0.000 0.937 44 F CB 2.736 41.800 39.000 0.106 0.000 1.146 44 F HN 0.756 nan 8.300 nan 0.000 0.442 45 T N -2.566 112.229 114.554 0.401 0.000 2.724 45 T HA 0.319 4.669 4.350 -0.000 0.000 0.274 45 T C 0.458 175.271 174.700 0.188 0.000 0.984 45 T CA -0.659 61.587 62.100 0.243 0.000 1.024 45 T CB 1.373 70.331 68.868 0.151 0.000 1.320 45 T HN 0.326 nan 8.240 nan 0.000 0.555 46 D N 0.692 121.142 120.400 0.082 0.000 2.264 46 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 46 D C 1.884 178.146 176.300 -0.063 0.000 0.966 46 D CA 2.026 56.025 54.000 -0.002 0.000 0.864 46 D CB -0.092 40.711 40.800 0.005 0.000 0.933 46 D HN 0.825 nan 8.370 nan 0.000 0.499 47 T N -3.505 111.051 114.554 0.003 0.000 2.986 47 T HA 0.169 4.519 4.350 -0.000 0.000 0.264 47 T C 0.439 175.204 174.700 0.109 0.000 0.964 47 T CA -0.445 61.654 62.100 -0.002 0.000 0.895 47 T CB 0.875 69.752 68.868 0.016 0.000 1.163 47 T HN 0.269 nan 8.240 nan 0.000 0.517 48 E N 0.229 120.584 120.200 0.259 0.000 2.437 48 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 48 E C -1.519 175.268 176.600 0.312 0.000 1.044 48 E CA -1.314 55.287 56.400 0.335 0.000 0.826 48 E CB 1.531 31.312 29.700 0.135 0.000 1.358 48 E HN 0.115 nan 8.360 nan 0.000 0.459 49 R N 1.744 122.275 120.500 0.053 0.000 2.343 49 R HA 0.466 4.806 4.340 -0.000 0.000 0.320 49 R C -1.140 175.016 176.300 -0.241 0.000 0.956 49 R CA -0.524 55.403 56.100 -0.288 0.000 0.836 49 R CB 0.749 30.781 30.300 -0.447 0.000 1.151 49 R HN 0.541 nan 8.270 nan 0.000 0.450 50 L N 5.574 126.626 121.223 -0.284 0.000 2.325 50 L HA 0.580 4.919 4.340 -0.000 0.000 0.278 50 L C -0.598 176.139 176.870 -0.220 0.000 1.023 50 L CA -1.081 53.649 54.840 -0.183 0.000 0.811 50 L CB 1.777 43.772 42.059 -0.107 0.000 1.249 50 L HN 0.550 nan 8.230 nan 0.000 0.431 51 I N 0.977 121.461 120.570 -0.144 0.000 2.647 51 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 51 I C 0.646 176.727 176.117 -0.060 0.000 1.078 51 I CA -0.011 61.216 61.300 -0.121 0.000 1.048 51 I CB 1.858 39.782 38.000 -0.127 0.000 1.239 51 I HN 0.779 nan 8.210 nan 0.000 0.421 52 G N 3.861 112.645 108.800 -0.027 0.000 2.527 52 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 52 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 52 G C 0.658 175.535 174.900 -0.039 0.000 1.175 52 G CA 0.470 45.563 45.100 -0.012 0.000 0.962 52 G HN 0.571 nan 8.290 nan 0.000 0.560 53 D N 0.698 121.077 120.400 -0.034 0.000 2.116 53 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 53 D C 2.840 179.105 176.300 -0.058 0.000 0.998 53 D CA 2.483 56.454 54.000 -0.049 0.000 0.836 53 D CB -0.750 40.039 40.800 -0.017 0.000 0.951 53 D HN 0.852 nan 8.370 nan 0.000 0.449 54 A N 0.950 123.744 122.820 -0.042 0.000 1.940 54 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 54 A C 2.304 179.863 177.584 -0.042 0.000 1.176 54 A CA 2.285 54.299 52.037 -0.038 0.000 0.631 54 A CB -0.490 18.489 19.000 -0.035 0.000 0.814 54 A HN 0.271 nan 8.150 nan 0.000 0.446 55 A N -0.458 122.335 122.820 -0.044 0.000 1.874 55 A HA -0.054 4.265 4.320 -0.000 0.000 0.214 55 A C 2.124 179.698 177.584 -0.017 0.000 1.189 55 A CA 1.701 53.730 52.037 -0.013 0.000 0.615 55 A CB -0.413 18.597 19.000 0.016 0.000 0.830 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 K N -0.145 120.158 120.400 -0.161 0.000 2.097 56 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 56 K C 0.797 177.268 176.600 -0.216 0.000 1.049 56 K CA 1.396 57.425 56.287 -0.430 0.000 0.933 56 K CB -0.181 31.888 32.500 -0.718 0.000 0.717 56 K HN 0.346 nan 8.250 nan 0.000 0.442 57 N N 1.298 119.922 118.700 -0.127 0.000 2.626 57 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 57 N C 0.401 175.892 175.510 -0.032 0.000 1.213 57 N CA 0.802 53.811 53.050 -0.070 0.000 0.914 57 N CB 0.371 38.830 38.487 -0.047 0.000 0.994 57 N HN 0.482 nan 8.380 nan 0.000 0.447 58 Q N -2.728 117.062 119.800 -0.017 0.000 2.040 58 Q HA 0.209 4.549 4.340 -0.000 0.000 0.212 58 Q C 1.023 177.055 176.000 0.055 0.000 0.766 58 Q CA -0.162 55.653 55.803 0.020 0.000 0.967 58 Q CB -0.497 28.256 28.738 0.026 0.000 1.202 58 Q HN -0.063 nan 8.270 nan 0.000 0.446 59 V N 0.848 120.798 119.914 0.060 0.000 2.453 59 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 59 V C 2.108 178.278 176.094 0.126 0.000 1.068 59 V CA 2.462 64.846 62.300 0.140 0.000 1.070 59 V CB -0.585 31.347 31.823 0.182 0.000 0.664 59 V HN 0.570 nan 8.190 nan 0.000 0.461 60 A N 0.714 123.580 122.820 0.077 0.000 1.908 60 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 60 A C 2.216 179.847 177.584 0.078 0.000 1.181 60 A CA 2.506 54.586 52.037 0.072 0.000 0.627 60 A CB -0.498 18.529 19.000 0.045 0.000 0.818 60 A HN 0.815 nan 8.150 nan 0.000 0.445 61 M N -3.221 116.422 119.600 0.072 0.000 2.509 61 M HA 0.273 4.753 4.480 -0.000 0.000 0.250 61 M C 0.566 176.918 176.300 0.087 0.000 1.132 61 M CA 1.200 56.542 55.300 0.069 0.000 1.080 61 M CB 0.110 32.742 32.600 0.053 0.000 1.408 61 M HN 0.224 nan 8.290 nan 0.000 0.484 62 N N 1.524 120.290 118.700 0.109 0.000 2.610 62 N HA 0.270 5.010 4.740 -0.000 0.000 0.307 62 N C -2.050 173.564 175.510 0.173 0.000 1.813 62 N CA -1.896 51.232 53.050 0.130 0.000 0.901 62 N CB 0.433 38.994 38.487 0.124 0.000 1.354 62 N HN 0.042 nan 8.380 nan 0.000 0.491 63 P HA -0.136 nan 4.420 nan 0.000 0.216 63 P C 0.873 178.331 177.300 0.263 0.000 1.153 63 P CA 1.453 64.697 63.100 0.240 0.000 0.858 63 P CB 0.133 31.954 31.700 0.203 0.000 0.789 64 T N -0.369 114.309 114.554 0.207 0.000 2.915 64 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 64 T C 1.347 176.180 174.700 0.223 0.000 1.071 64 T CA 1.038 63.261 62.100 0.206 0.000 1.132 64 T CB -0.454 68.503 68.868 0.149 0.000 0.878 64 T HN 0.221 nan 8.240 nan 0.000 0.479 65 N N 0.898 119.728 118.700 0.215 0.000 2.204 65 N HA 0.089 4.829 4.740 -0.000 0.000 0.219 65 N C -0.520 175.140 175.510 0.250 0.000 1.151 65 N CA 0.112 53.305 53.050 0.238 0.000 0.867 65 N CB 1.058 39.698 38.487 0.256 0.000 1.043 65 N HN 0.220 nan 8.380 nan 0.000 0.516 66 T N 1.383 116.064 114.554 0.212 0.000 2.770 66 T HA 0.359 4.708 4.350 -0.000 0.000 0.297 66 T C 0.286 175.025 174.700 0.066 0.000 0.997 66 T CA -0.328 61.879 62.100 0.178 0.000 0.949 66 T CB 1.955 70.991 68.868 0.281 0.000 0.941 66 T HN -0.252 nan 8.240 nan 0.000 0.457 67 V N 5.687 125.479 119.914 -0.204 0.000 2.539 67 V HA 0.783 4.902 4.120 -0.000 0.000 0.292 67 V C -0.294 175.452 176.094 -0.580 0.000 1.045 67 V CA -0.678 61.182 62.300 -0.734 0.000 0.945 67 V CB 0.492 31.872 31.823 -0.738 0.000 0.993 67 V HN 0.864 nan 8.190 nan 0.000 0.464 68 F N 0.177 119.705 119.950 -0.703 0.000 2.745 68 F HA 0.712 5.239 4.527 0.000 0.000 0.316 68 F C -0.070 175.499 175.800 -0.384 0.000 1.155 68 F CA -1.354 56.281 58.000 -0.608 0.000 0.937 68 F CB 1.103 39.566 39.000 -0.894 0.000 1.361 68 F HN 0.406 nan 8.300 nan 0.000 0.472 69 D N -0.226 120.183 120.400 0.016 0.000 3.041 69 D HA -0.188 4.452 4.640 -0.000 0.000 0.220 69 D C 1.317 177.574 176.300 -0.071 0.000 1.157 69 D CA 1.043 55.093 54.000 0.082 0.000 0.876 69 D CB -1.205 39.782 40.800 0.311 0.000 1.107 69 D HN 0.951 nan 8.370 nan 0.000 0.422 70 A N 0.335 123.063 122.820 -0.154 0.000 1.978 70 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 70 A C 2.238 179.838 177.584 0.026 0.000 1.170 70 A CA 1.984 53.946 52.037 -0.125 0.000 0.636 70 A CB -0.623 18.297 19.000 -0.132 0.000 0.810 70 A HN 0.597 nan 8.150 nan 0.000 0.448 71 M N -1.738 117.919 119.600 0.094 0.000 2.460 71 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 71 M C 1.635 178.091 176.300 0.260 0.000 1.071 71 M CA 1.476 56.895 55.300 0.198 0.000 1.096 71 M CB -0.361 32.374 32.600 0.226 0.000 1.408 71 M HN 0.225 nan 8.290 nan 0.000 0.463 72 R N 0.818 121.472 120.500 0.257 0.000 2.236 72 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 72 R C 1.656 178.119 176.300 0.272 0.000 1.036 72 R CA 0.770 57.061 56.100 0.318 0.000 1.001 72 R CB -0.010 30.581 30.300 0.486 0.000 0.896 72 R HN 0.476 nan 8.270 nan 0.000 0.464 73 L N -0.173 121.176 121.223 0.210 0.000 2.537 73 L HA 0.233 4.573 4.340 -0.000 0.000 0.224 73 L C 0.989 177.909 176.870 0.083 0.000 1.065 73 L CA -0.331 54.611 54.840 0.170 0.000 0.860 73 L CB 0.346 42.504 42.059 0.165 0.000 1.086 73 L HN 0.071 nan 8.230 nan 0.000 0.482 74 I N 1.649 122.253 120.570 0.057 0.000 2.828 74 I HA -0.076 4.094 4.170 -0.000 0.000 0.292 74 I C 1.363 177.433 176.117 -0.079 0.000 1.206 74 I CA 1.294 62.603 61.300 0.015 0.000 1.420 74 I CB 0.382 38.415 38.000 0.054 0.000 1.368 74 I HN 0.450 nan 8.210 nan 0.000 0.556 75 G N 5.737 114.509 108.800 -0.046 0.000 2.184 75 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 75 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 75 G C 0.446 175.309 174.900 -0.061 0.000 0.975 75 G CA 0.081 45.134 45.100 -0.077 0.000 0.642 75 G HN 0.628 nan 8.290 nan 0.000 0.536 76 R N -0.061 120.426 120.500 -0.023 0.000 2.596 76 R HA 0.791 5.131 4.340 -0.000 0.000 0.267 76 R C 0.615 176.948 176.300 0.055 0.000 1.026 76 R CA -0.073 56.030 56.100 0.005 0.000 1.087 76 R CB 0.611 30.921 30.300 0.016 0.000 1.132 76 R HN 0.447 nan 8.270 nan 0.000 0.531 77 R N 0.882 121.417 120.500 0.058 0.000 2.500 77 R HA 0.151 4.491 4.340 -0.000 0.000 0.277 77 R C 0.491 176.875 176.300 0.141 0.000 1.026 77 R CA -0.371 55.790 56.100 0.102 0.000 1.058 77 R CB -0.208 30.137 30.300 0.076 0.000 1.078 77 R HN 0.819 nan 8.270 nan 0.000 0.509 78 F N 0.926 120.907 119.950 0.050 0.000 2.161 78 F HA -0.149 4.378 4.527 -0.001 0.000 0.300 78 F C 0.862 176.686 175.800 0.040 0.000 1.089 78 F CA 2.242 60.275 58.000 0.055 0.000 1.282 78 F CB 0.414 39.445 39.000 0.051 0.000 1.010 78 F HN 0.708 nan 8.300 nan 0.000 0.485 79 D N 0.296 120.768 120.400 0.120 0.000 2.378 79 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 79 D C 0.074 176.343 176.300 -0.052 0.000 1.012 79 D CA 0.514 54.526 54.000 0.019 0.000 0.905 79 D CB -0.742 40.108 40.800 0.084 0.000 0.895 79 D HN 0.277 nan 8.370 nan 0.000 0.532 80 D N -0.137 120.229 120.400 -0.055 0.000 2.493 80 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 80 D C 1.267 177.518 176.300 -0.082 0.000 1.142 80 D CA 0.027 53.998 54.000 -0.048 0.000 0.872 80 D CB 1.132 41.918 40.800 -0.024 0.000 1.173 80 D HN -0.028 nan 8.370 nan 0.000 0.467 81 A N 2.829 125.614 122.820 -0.058 0.000 1.908 81 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 81 A C 2.184 179.724 177.584 -0.073 0.000 1.181 81 A CA 2.135 54.132 52.037 -0.067 0.000 0.627 81 A CB -0.821 18.153 19.000 -0.044 0.000 0.818 81 A HN 0.564 nan 8.150 nan 0.000 0.445 82 V N -2.535 117.353 119.914 -0.043 0.000 2.427 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 82 V C 2.165 178.226 176.094 -0.055 0.000 1.051 82 V CA 2.062 64.349 62.300 -0.021 0.000 1.048 82 V CB -1.283 30.559 31.823 0.031 0.000 0.666 82 V HN 0.203 nan 8.190 nan 0.000 0.456 83 V N 0.199 120.077 119.914 -0.060 0.000 2.307 83 V HA -0.197 3.922 4.120 -0.000 0.000 0.245 83 V C 2.982 178.958 176.094 -0.198 0.000 1.045 83 V CA 2.271 64.529 62.300 -0.069 0.000 1.024 83 V CB -0.824 30.965 31.823 -0.057 0.000 0.651 83 V HN 0.513 nan 8.190 nan 0.000 0.449 84 Q N -0.068 119.587 119.800 -0.242 0.000 2.096 84 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 84 Q C 2.518 178.369 176.000 -0.248 0.000 0.982 84 Q CA 2.004 57.644 55.803 -0.272 0.000 0.850 84 Q CB -0.632 27.966 28.738 -0.233 0.000 0.901 84 Q HN 0.632 nan 8.270 nan 0.000 0.422 85 S N 1.319 116.892 115.700 -0.212 0.000 2.355 85 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 85 S C 1.488 175.896 174.600 -0.320 0.000 1.031 85 S CA 1.199 59.268 58.200 -0.218 0.000 0.993 85 S CB -0.195 62.920 63.200 -0.141 0.000 0.859 85 S HN 0.332 nan 8.310 nan 0.000 0.453 86 D N 1.476 121.637 120.400 -0.397 0.000 2.123 86 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 86 D C 1.867 177.426 176.300 -1.236 0.000 0.992 86 D CA 1.000 54.516 54.000 -0.806 0.000 0.833 86 D CB -0.349 39.883 40.800 -0.946 0.000 0.954 86 D HN 0.349 nan 8.370 nan 0.000 0.455 87 M N 0.364 119.490 119.600 -0.790 0.000 2.144 87 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 87 M C 1.948 178.023 176.300 -0.375 0.000 1.067 87 M CA 1.421 56.497 55.300 -0.373 0.000 1.095 87 M CB -0.227 32.297 32.600 -0.127 0.000 1.365 87 M HN -0.047 nan 8.290 nan 0.000 0.406 88 K N -0.796 119.315 120.400 -0.482 0.000 2.280 88 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 88 K C 1.363 177.590 176.600 -0.620 0.000 1.047 88 K CA 0.832 56.799 56.287 -0.534 0.000 0.942 88 K CB -0.175 31.938 32.500 -0.645 0.000 0.739 88 K HN 0.549 nan 8.250 nan 0.000 0.457 89 H N -1.769 117.095 119.070 -0.343 0.000 2.586 89 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 89 H C 0.025 175.286 175.328 -0.112 0.000 0.997 89 H CA -0.023 55.885 56.048 -0.234 0.000 1.177 89 H CB 0.283 29.892 29.762 -0.254 0.000 1.471 89 H HN 0.085 nan 8.280 nan 0.000 0.538 90 W N 3.424 124.609 121.300 -0.192 0.000 2.365 90 W HA 0.224 4.884 4.660 0.000 0.000 0.316 90 W C -1.448 174.810 176.519 -0.435 0.000 1.164 90 W CA -2.675 54.369 57.345 -0.501 0.000 1.204 90 W CB 0.639 29.366 29.460 -1.222 0.000 1.213 90 W HN 0.020 nan 8.180 nan 0.000 0.539 91 P HA -0.056 nan 4.420 nan 0.000 0.236 91 P C -0.012 177.329 177.300 0.068 0.000 1.177 91 P CA 0.646 63.790 63.100 0.072 0.000 0.773 91 P CB 0.093 31.928 31.700 0.225 0.000 0.878 92 F N -1.060 118.935 119.950 0.074 0.000 2.450 92 F HA 0.625 5.152 4.527 0.001 0.000 0.328 92 F C 0.458 176.285 175.800 0.045 0.000 1.068 92 F CA -2.079 55.929 58.000 0.013 0.000 1.007 92 F CB 0.118 39.054 39.000 -0.107 0.000 1.251 92 F HN -0.394 nan 8.300 nan 0.000 0.492 93 M N 1.949 121.722 119.600 0.287 0.000 2.274 93 M HA 0.535 5.015 4.480 -0.000 0.000 0.344 93 M C -1.116 175.348 176.300 0.273 0.000 1.161 93 M CA -0.754 54.668 55.300 0.203 0.000 1.126 93 M CB 1.695 34.370 32.600 0.125 0.000 1.522 93 M HN 0.462 nan 8.290 nan 0.000 0.461 94 V N 3.797 123.862 119.914 0.252 0.000 2.443 94 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 94 V C -0.300 175.974 176.094 0.300 0.000 1.021 94 V CA -0.824 61.653 62.300 0.294 0.000 0.848 94 V CB 1.667 33.725 31.823 0.391 0.000 0.998 94 V HN 0.732 nan 8.190 nan 0.000 0.424 95 V N 1.807 121.825 119.914 0.174 0.000 2.994 95 V HA 0.731 4.851 4.120 -0.000 0.000 0.318 95 V C -0.282 175.693 176.094 -0.198 0.000 1.085 95 V CA -0.849 61.459 62.300 0.013 0.000 0.998 95 V CB 2.148 33.928 31.823 -0.071 0.000 1.063 95 V HN 0.720 nan 8.190 nan 0.000 0.447 96 N N 1.845 120.152 118.700 -0.656 0.000 2.426 96 N HA 0.298 5.038 4.740 -0.000 0.000 0.275 96 N C -1.174 174.112 175.510 -0.374 0.000 1.019 96 N CA -0.167 52.351 53.050 -0.888 0.000 0.941 96 N CB 1.196 38.776 38.487 -1.511 0.000 1.123 96 N HN 0.957 nan 8.380 nan 0.000 0.486 97 D N 3.240 123.523 120.400 -0.195 0.000 2.432 97 D HA 0.307 4.947 4.640 -0.000 0.000 0.265 97 D C -0.431 175.858 176.300 -0.019 0.000 1.160 97 D CA -0.317 53.628 54.000 -0.092 0.000 0.911 97 D CB 0.235 40.998 40.800 -0.060 0.000 1.052 97 D HN 0.727 nan 8.370 nan 0.000 0.508 98 A N 2.511 125.300 122.820 -0.051 0.000 2.822 98 A HA -0.065 4.254 4.320 -0.000 0.000 0.287 98 A C 1.399 178.989 177.584 0.010 0.000 1.479 98 A CA 1.586 53.613 52.037 -0.016 0.000 0.779 98 A CB -1.979 17.027 19.000 0.009 0.000 1.022 98 A HN 1.425 nan 8.150 nan 0.000 0.532 99 G N -2.474 106.326 108.800 0.001 0.000 2.175 99 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 99 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 99 G C 0.074 175.055 174.900 0.135 0.000 0.982 99 G CA 0.775 45.919 45.100 0.073 0.000 0.641 99 G HN 1.258 nan 8.290 nan 0.000 0.527 100 R N 1.314 121.888 120.500 0.122 0.000 2.445 100 R HA 0.534 4.874 4.340 -0.000 0.000 0.308 100 R C -2.475 173.960 176.300 0.225 0.000 0.961 100 R CA -1.882 54.334 56.100 0.194 0.000 0.862 100 R CB 2.311 32.751 30.300 0.233 0.000 1.144 100 R HN 0.121 nan 8.270 nan 0.000 0.447 101 P HA 0.157 nan 4.420 nan 0.000 0.278 101 P C -1.274 176.146 177.300 0.200 0.000 1.238 101 P CA -0.276 63.028 63.100 0.340 0.000 0.794 101 P CB 1.201 33.112 31.700 0.352 0.000 0.955 102 K N 0.982 121.445 120.400 0.104 0.000 2.498 102 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 102 K C -0.609 175.995 176.600 0.006 0.000 0.933 102 K CA -1.118 55.147 56.287 -0.037 0.000 0.806 102 K CB 2.651 34.997 32.500 -0.256 0.000 1.301 102 K HN 0.288 nan 8.250 nan 0.000 0.432 103 V N -0.267 119.639 119.914 -0.012 0.000 2.498 103 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 103 V C -0.308 175.765 176.094 -0.036 0.000 1.048 103 V CA -0.506 61.791 62.300 -0.006 0.000 0.967 103 V CB 1.260 32.983 31.823 -0.167 0.000 0.988 103 V HN 0.819 nan 8.190 nan 0.000 0.473 104 Q N 3.275 123.073 119.800 -0.004 0.000 2.293 104 Q HA 0.749 5.089 4.340 -0.000 0.000 0.261 104 Q C -0.811 175.171 176.000 -0.030 0.000 0.960 104 Q CA -0.605 55.163 55.803 -0.059 0.000 0.882 104 Q CB 2.006 30.718 28.738 -0.042 0.000 1.275 104 Q HN 1.130 nan 8.270 nan 0.000 0.445 105 V N -0.135 119.721 119.914 -0.096 0.000 3.165 105 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 105 V C -1.275 174.786 176.094 -0.055 0.000 1.267 105 V CA -1.028 61.237 62.300 -0.060 0.000 1.067 105 V CB 2.255 33.993 31.823 -0.142 0.000 1.082 105 V HN 0.665 nan 8.190 nan 0.000 0.451 106 E N 0.924 121.144 120.200 0.033 0.000 2.183 106 E HA 0.574 4.923 4.350 -0.000 0.000 0.271 106 E C -1.967 174.749 176.600 0.193 0.000 0.919 106 E CA -0.255 56.187 56.400 0.070 0.000 0.781 106 E CB 2.257 32.001 29.700 0.073 0.000 1.140 106 E HN 0.809 nan 8.360 nan 0.000 0.402 107 Y N 1.596 121.914 120.300 0.031 0.000 2.362 107 Y HA 0.167 4.717 4.550 0.000 0.000 0.326 107 Y C -0.316 175.629 175.900 0.075 0.000 1.083 107 Y CA -1.006 57.162 58.100 0.113 0.000 1.073 107 Y CB 0.868 39.424 38.460 0.160 0.000 1.211 107 Y HN 0.563 nan 8.280 nan 0.000 0.433 108 K N 4.689 124.832 120.400 -0.430 0.000 3.096 108 K HA -0.212 4.108 4.320 -0.000 0.000 0.266 108 K C 0.864 177.362 176.600 -0.170 0.000 1.043 108 K CA 1.074 57.127 56.287 -0.391 0.000 0.758 108 K CB -1.599 30.535 32.500 -0.610 0.000 1.260 108 K HN 1.526 nan 8.250 nan 0.000 0.481 109 G N -0.481 108.270 108.800 -0.081 0.000 2.168 109 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 109 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 109 G C -0.222 174.659 174.900 -0.032 0.000 0.977 109 G CA 0.827 45.902 45.100 -0.041 0.000 0.659 109 G HN 0.368 nan 8.290 nan 0.000 0.533 110 E N 0.181 120.363 120.200 -0.030 0.000 2.288 110 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 110 E C -0.184 176.404 176.600 -0.019 0.000 0.885 110 E CA -0.446 55.939 56.400 -0.025 0.000 0.767 110 E CB 1.366 31.049 29.700 -0.029 0.000 1.220 110 E HN 0.104 nan 8.360 nan 0.000 0.427 111 T N 2.441 116.969 114.554 -0.043 0.000 2.814 111 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 111 T C 0.066 174.689 174.700 -0.128 0.000 0.956 111 T CA -0.114 61.943 62.100 -0.070 0.000 1.123 111 T CB 0.478 69.305 68.868 -0.069 0.000 0.902 111 T HN 0.134 nan 8.240 nan 0.000 0.528 112 K N 1.503 121.784 120.400 -0.197 0.000 2.482 112 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 112 K C -0.776 175.519 176.600 -0.508 0.000 0.969 112 K CA -0.779 55.280 56.287 -0.379 0.000 0.842 112 K CB 2.017 34.259 32.500 -0.430 0.000 1.359 112 K HN 0.682 nan 8.250 nan 0.000 0.441 113 S N 0.626 115.900 115.700 -0.710 0.000 2.548 113 S HA 0.767 5.237 4.470 -0.000 0.000 0.286 113 S C -1.175 172.879 174.600 -0.909 0.000 1.098 113 S CA -0.855 56.978 58.200 -0.613 0.000 0.930 113 S CB 0.709 63.672 63.200 -0.394 0.000 1.070 113 S HN 0.324 nan 8.310 nan 0.000 0.480 114 F N 0.539 120.311 119.950 -0.297 0.000 2.565 114 F HA 0.511 5.037 4.527 -0.002 0.000 0.313 114 F C -0.642 175.025 175.800 -0.222 0.000 1.091 114 F CA -1.020 56.831 58.000 -0.248 0.000 0.915 114 F CB 1.163 40.067 39.000 -0.160 0.000 1.208 114 F HN 0.573 nan 8.300 nan 0.000 0.453 115 Y N 2.771 123.147 120.300 0.127 0.000 2.379 115 Y HA 0.172 4.723 4.550 0.002 0.000 0.337 115 Y C -1.396 174.540 175.900 0.060 0.000 1.238 115 Y CA -1.466 56.675 58.100 0.068 0.000 1.405 115 Y CB 0.131 38.620 38.460 0.047 0.000 1.310 115 Y HN 0.394 nan 8.280 nan 0.000 0.569 116 P HA -0.253 nan 4.420 nan 0.000 0.216 116 P C 1.238 178.583 177.300 0.073 0.000 1.154 116 P CA 2.242 65.394 63.100 0.087 0.000 0.865 116 P CB 0.195 31.945 31.700 0.083 0.000 0.789 117 E N 0.338 120.600 120.200 0.102 0.000 2.204 117 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 117 E C 1.579 178.221 176.600 0.070 0.000 0.990 117 E CA 1.283 57.724 56.400 0.069 0.000 0.821 117 E CB -0.914 28.814 29.700 0.047 0.000 0.750 117 E HN 0.406 nan 8.360 nan 0.000 0.477 118 E N 0.869 121.143 120.200 0.123 0.000 2.107 118 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 118 E C 2.337 178.929 176.600 -0.014 0.000 0.982 118 E CA 1.063 57.528 56.400 0.108 0.000 0.809 118 E CB 0.091 29.945 29.700 0.257 0.000 0.756 118 E HN 0.091 nan 8.360 nan 0.000 0.459 119 V N 1.042 120.930 119.914 -0.044 0.000 2.295 119 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 119 V C 2.235 178.264 176.094 -0.108 0.000 1.049 119 V CA 1.827 64.041 62.300 -0.143 0.000 1.024 119 V CB -0.363 31.361 31.823 -0.166 0.000 0.648 119 V HN 0.185 nan 8.190 nan 0.000 0.447 120 S N 0.623 116.291 115.700 -0.053 0.000 2.402 120 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 120 S C 2.229 176.812 174.600 -0.029 0.000 1.021 120 S CA 1.518 59.698 58.200 -0.032 0.000 0.974 120 S CB -0.340 62.862 63.200 0.004 0.000 0.800 120 S HN 0.823 nan 8.310 nan 0.000 0.484 121 S N 1.785 117.472 115.700 -0.022 0.000 2.399 121 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 121 S C 1.826 176.402 174.600 -0.041 0.000 1.022 121 S CA 0.969 59.158 58.200 -0.018 0.000 0.983 121 S CB -0.510 62.691 63.200 0.001 0.000 0.803 121 S HN 0.432 nan 8.310 nan 0.000 0.480 122 M N 0.902 120.457 119.600 -0.077 0.000 2.132 122 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 122 M C 2.257 178.505 176.300 -0.087 0.000 1.065 122 M CA 1.301 56.536 55.300 -0.107 0.000 1.122 122 M CB -0.558 31.931 32.600 -0.185 0.000 1.365 122 M HN 0.237 nan 8.290 nan 0.000 0.411 123 V N 0.592 120.461 119.914 -0.075 0.000 2.358 123 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 123 V C 2.269 178.346 176.094 -0.028 0.000 1.047 123 V CA 1.464 63.734 62.300 -0.049 0.000 1.035 123 V CB -0.616 31.185 31.823 -0.036 0.000 0.658 123 V HN 0.450 nan 8.190 nan 0.000 0.452 124 L N -0.307 120.902 121.223 -0.023 0.000 2.083 124 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 124 L C 2.653 179.515 176.870 -0.014 0.000 1.083 124 L CA 1.870 56.703 54.840 -0.013 0.000 0.752 124 L CB -0.846 41.208 42.059 -0.008 0.000 0.899 124 L HN 0.349 nan 8.230 nan 0.000 0.433 125 T N -0.674 113.867 114.554 -0.022 0.000 2.720 125 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 125 T C 1.889 176.578 174.700 -0.018 0.000 1.037 125 T CA 1.651 63.739 62.100 -0.020 0.000 1.144 125 T CB -0.097 68.753 68.868 -0.029 0.000 0.864 125 T HN 0.111 nan 8.240 nan 0.000 0.444 126 K N 1.119 121.504 120.400 -0.025 0.000 2.057 126 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 126 K C 2.064 178.660 176.600 -0.007 0.000 1.049 126 K CA 1.386 57.661 56.287 -0.019 0.000 0.931 126 K CB -0.412 32.072 32.500 -0.026 0.000 0.714 126 K HN 0.129 nan 8.250 nan 0.000 0.440 127 M N 0.996 120.593 119.600 -0.004 0.000 2.159 127 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 127 M C 2.086 178.388 176.300 0.002 0.000 1.063 127 M CA 1.624 56.924 55.300 0.001 0.000 1.110 127 M CB -0.990 31.610 32.600 0.001 0.000 1.374 127 M HN 0.245 nan 8.290 nan 0.000 0.411 128 K N 0.623 121.024 120.400 0.002 0.000 2.057 128 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 128 K C 1.777 178.384 176.600 0.012 0.000 1.050 128 K CA 1.430 57.720 56.287 0.006 0.000 0.935 128 K CB 0.074 32.576 32.500 0.003 0.000 0.715 128 K HN 0.395 nan 8.250 nan 0.000 0.439 129 E N 0.468 120.673 120.200 0.008 0.000 2.106 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 129 E C 2.065 178.679 176.600 0.023 0.000 0.984 129 E CA 1.090 57.498 56.400 0.012 0.000 0.806 129 E CB -0.055 29.647 29.700 0.004 0.000 0.750 129 E HN 0.338 nan 8.360 nan 0.000 0.458 130 I N 1.210 121.793 120.570 0.020 0.000 2.226 130 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 130 I C 2.533 178.682 176.117 0.054 0.000 1.100 130 I CA 1.034 62.351 61.300 0.028 0.000 1.374 130 I CB -0.261 37.746 38.000 0.011 0.000 1.057 130 I HN 0.095 nan 8.210 nan 0.000 0.413 131 A N 0.300 123.147 122.820 0.044 0.000 1.902 131 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 131 A C 2.197 179.849 177.584 0.114 0.000 1.181 131 A CA 1.634 53.716 52.037 0.075 0.000 0.623 131 A CB -0.561 18.464 19.000 0.042 0.000 0.818 131 A HN 0.439 nan 8.150 nan 0.000 0.443 132 E N -0.253 119.987 120.200 0.066 0.000 2.110 132 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 132 E C 2.294 178.923 176.600 0.049 0.000 0.988 132 E CA 0.877 57.306 56.400 0.048 0.000 0.804 132 E CB -0.282 29.434 29.700 0.026 0.000 0.745 132 E HN 0.619 nan 8.360 nan 0.000 0.458 133 A N 0.754 123.610 122.820 0.060 0.000 1.933 133 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 133 A C 2.012 179.639 177.584 0.071 0.000 1.175 133 A CA 1.370 53.438 52.037 0.052 0.000 0.628 133 A CB -0.644 18.389 19.000 0.054 0.000 0.814 133 A HN 0.404 nan 8.150 nan 0.000 0.444 134 Y N 0.322 120.615 120.300 -0.011 0.000 2.153 134 Y HA -0.053 4.497 4.550 -0.001 0.000 0.289 134 Y C 1.912 177.803 175.900 -0.015 0.000 1.127 134 Y CA 1.817 59.909 58.100 -0.013 0.000 1.131 134 Y CB -0.321 38.130 38.460 -0.015 0.000 0.995 134 Y HN 0.172 nan 8.280 nan 0.000 0.505 135 L N -0.228 120.980 121.223 -0.025 0.000 2.201 135 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 135 L C 1.817 178.616 176.870 -0.118 0.000 1.105 135 L CA 1.009 55.780 54.840 -0.116 0.000 0.775 135 L CB -0.966 41.114 42.059 0.034 0.000 0.913 135 L HN 0.575 nan 8.230 nan 0.000 0.440 136 G N 0.097 108.855 108.800 -0.070 0.000 2.198 136 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 136 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 136 G C 0.013 174.891 174.900 -0.037 0.000 1.025 136 G CA 0.653 45.719 45.100 -0.057 0.000 0.769 136 G HN 0.592 nan 8.290 nan 0.000 0.507 137 K N -1.064 119.323 120.400 -0.021 0.000 2.556 137 K HA 0.872 5.192 4.320 -0.000 0.000 0.274 137 K C 0.061 176.660 176.600 -0.001 0.000 0.966 137 K CA 0.125 56.404 56.287 -0.013 0.000 0.865 137 K CB 0.760 33.249 32.500 -0.017 0.000 1.444 137 K HN 0.806 nan 8.250 nan 0.000 0.433 138 T N 1.520 116.074 114.554 -0.000 0.000 2.901 138 T HA 0.408 4.758 4.350 -0.000 0.000 0.301 138 T C -0.038 174.666 174.700 0.007 0.000 1.012 138 T CA -0.219 61.884 62.100 0.004 0.000 1.135 138 T CB 0.658 69.527 68.868 0.002 0.000 0.936 138 T HN 0.443 nan 8.240 nan 0.000 0.539 139 V N 4.093 124.013 119.914 0.011 0.000 2.398 139 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 139 V C 0.751 176.850 176.094 0.008 0.000 1.026 139 V CA -0.240 62.067 62.300 0.012 0.000 0.868 139 V CB 1.582 33.416 31.823 0.018 0.000 0.982 139 V HN 1.073 nan 8.190 nan 0.000 0.443 140 T N 2.489 117.047 114.554 0.006 0.000 3.174 140 T HA 0.154 4.503 4.350 -0.000 0.000 0.252 140 T C 0.713 175.415 174.700 0.003 0.000 0.984 140 T CA -0.110 61.993 62.100 0.004 0.000 1.113 140 T CB 0.200 69.070 68.868 0.003 0.000 1.088 140 T HN 0.533 nan 8.240 nan 0.000 0.442 141 N N 2.140 120.842 118.700 0.003 0.000 2.530 141 N HA 0.622 5.362 4.740 -0.000 0.000 0.273 141 N C -0.645 174.865 175.510 -0.000 0.000 1.173 141 N CA 0.057 53.107 53.050 0.001 0.000 0.967 141 N CB 1.300 39.788 38.487 0.001 0.000 1.109 141 N HN 0.484 nan 8.380 nan 0.000 0.453 142 A N 0.910 123.727 122.820 -0.004 0.000 2.604 142 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 142 A C -1.257 176.319 177.584 -0.013 0.000 1.067 142 A CA -0.619 51.413 52.037 -0.007 0.000 0.683 142 A CB 1.186 20.183 19.000 -0.005 0.000 1.281 142 A HN 0.322 nan 8.150 nan 0.000 0.407 143 V N 1.448 121.350 119.914 -0.019 0.000 2.417 143 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 143 V C -0.508 175.568 176.094 -0.029 0.000 1.024 143 V CA -0.401 61.882 62.300 -0.027 0.000 0.861 143 V CB 1.488 33.288 31.823 -0.038 0.000 0.985 143 V HN 0.717 nan 8.190 nan 0.000 0.436 144 V N 4.388 124.284 119.914 -0.029 0.000 2.459 144 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 144 V C 0.381 176.445 176.094 -0.049 0.000 1.029 144 V CA -0.519 61.763 62.300 -0.030 0.000 0.874 144 V CB 2.231 34.045 31.823 -0.016 0.000 0.985 144 V HN 0.982 nan 8.190 nan 0.000 0.438 145 T N 1.807 116.322 114.554 -0.065 0.000 2.934 145 T HA 0.854 5.204 4.350 -0.000 0.000 0.283 145 T C -0.400 174.208 174.700 -0.154 0.000 1.005 145 T CA -0.577 61.459 62.100 -0.106 0.000 1.041 145 T CB 1.797 70.601 68.868 -0.107 0.000 1.042 145 T HN 1.075 nan 8.240 nan 0.000 0.505 146 V N -2.440 117.330 119.914 -0.240 0.000 3.147 146 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 146 V C -3.322 172.403 176.094 -0.615 0.000 1.209 146 V CA -3.141 58.878 62.300 -0.468 0.000 1.023 146 V CB 1.439 33.052 31.823 -0.350 0.000 1.059 146 V HN 0.696 nan 8.190 nan 0.000 0.435 147 P HA 0.275 nan 4.420 nan 0.000 0.269 147 P C 0.796 177.648 177.300 -0.746 0.000 1.209 147 P CA 0.714 63.242 63.100 -0.954 0.000 0.776 147 P CB 1.021 31.811 31.700 -1.516 0.000 0.876 148 A N 3.218 125.771 122.820 -0.446 0.000 2.024 148 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 148 A C 1.549 179.081 177.584 -0.087 0.000 1.164 148 A CA 1.758 53.677 52.037 -0.197 0.000 0.643 148 A CB -1.672 17.284 19.000 -0.073 0.000 0.806 148 A HN 0.757 nan 8.150 nan 0.000 0.451 149 Y N -3.749 116.578 120.300 0.045 0.000 2.546 149 Y HA 0.432 4.982 4.550 0.000 0.000 0.287 149 Y C 0.274 176.316 175.900 0.237 0.000 1.158 149 Y CA -1.659 56.508 58.100 0.111 0.000 1.307 149 Y CB -0.788 37.725 38.460 0.088 0.000 1.036 149 Y HN 0.069 nan 8.280 nan 0.000 0.532 150 F N 4.127 123.969 119.950 -0.180 0.000 2.572 150 F HA 0.068 4.594 4.527 -0.001 0.000 0.370 150 F C 0.755 176.557 175.800 0.003 0.000 1.103 150 F CA -1.006 56.957 58.000 -0.061 0.000 1.286 150 F CB -0.035 38.882 39.000 -0.138 0.000 1.105 150 F HN 0.312 nan 8.300 nan 0.000 0.583 151 N N 1.202 119.956 118.700 0.091 0.000 2.448 151 N HA 0.118 4.858 4.740 -0.000 0.000 0.274 151 N C 0.500 176.025 175.510 0.025 0.000 1.239 151 N CA -0.435 52.644 53.050 0.048 0.000 0.982 151 N CB 0.230 38.726 38.487 0.016 0.000 1.199 151 N HN 0.352 nan 8.380 nan 0.000 0.576 152 D N -0.709 119.701 120.400 0.017 0.000 2.133 152 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 152 D C 1.590 177.886 176.300 -0.007 0.000 0.997 152 D CA 1.444 55.451 54.000 0.010 0.000 0.840 152 D CB -0.511 40.294 40.800 0.007 0.000 0.947 152 D HN 0.569 nan 8.370 nan 0.000 0.452 153 S N -0.077 115.606 115.700 -0.027 0.000 2.356 153 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 153 S C 1.873 176.432 174.600 -0.068 0.000 1.032 153 S CA 1.260 59.434 58.200 -0.043 0.000 1.005 153 S CB -0.067 63.105 63.200 -0.047 0.000 0.867 153 S HN 0.245 nan 8.310 nan 0.000 0.449 154 Q N 0.050 119.771 119.800 -0.132 0.000 2.124 154 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 154 Q C 2.501 178.492 176.000 -0.015 0.000 0.977 154 Q CA 1.285 56.944 55.803 -0.240 0.000 0.850 154 Q CB -0.127 28.157 28.738 -0.756 0.000 0.901 154 Q HN 0.504 nan 8.270 nan 0.000 0.429 155 R N 0.093 120.627 120.500 0.057 0.000 2.073 155 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 155 R C 2.297 178.627 176.300 0.049 0.000 1.120 155 R CA 1.281 57.442 56.100 0.102 0.000 0.967 155 R CB -0.121 30.227 30.300 0.080 0.000 0.862 155 R HN 0.146 nan 8.270 nan 0.000 0.436 156 Q N 0.977 120.787 119.800 0.018 0.000 2.050 156 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 156 Q C 1.955 177.956 176.000 0.001 0.000 0.980 156 Q CA 2.174 57.978 55.803 0.003 0.000 0.840 156 Q CB -0.298 28.434 28.738 -0.011 0.000 0.898 156 Q HN 0.324 nan 8.270 nan 0.000 0.424 157 A N -0.822 121.995 122.820 -0.005 0.000 1.972 157 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 157 A C 2.272 179.871 177.584 0.024 0.000 1.169 157 A CA 1.929 53.963 52.037 -0.004 0.000 0.635 157 A CB -0.947 18.044 19.000 -0.015 0.000 0.810 157 A HN 0.509 nan 8.150 nan 0.000 0.446 158 T N -0.543 114.043 114.554 0.053 0.000 2.777 158 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 158 T C 1.983 176.707 174.700 0.039 0.000 1.040 158 T CA 1.516 63.659 62.100 0.072 0.000 1.141 158 T CB -0.134 68.810 68.868 0.126 0.000 0.868 158 T HN 0.600 nan 8.240 nan 0.000 0.444 159 K N 0.846 121.264 120.400 0.029 0.000 2.057 159 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 159 K C 1.729 178.334 176.600 0.009 0.000 1.049 159 K CA 1.671 57.966 56.287 0.015 0.000 0.931 159 K CB -0.139 32.367 32.500 0.009 0.000 0.714 159 K HN 0.150 nan 8.250 nan 0.000 0.440 160 D N 0.586 120.989 120.400 0.006 0.000 2.123 160 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 160 D C 1.786 178.092 176.300 0.008 0.000 0.992 160 D CA 1.421 55.422 54.000 0.000 0.000 0.833 160 D CB -0.311 40.481 40.800 -0.013 0.000 0.954 160 D HN 0.367 nan 8.370 nan 0.000 0.455 161 A N 0.729 123.558 122.820 0.016 0.000 1.908 161 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 161 A C 2.390 179.980 177.584 0.012 0.000 1.181 161 A CA 2.292 54.340 52.037 0.018 0.000 0.627 161 A CB -1.140 17.874 19.000 0.023 0.000 0.818 161 A HN 0.323 nan 8.150 nan 0.000 0.445 162 G N -1.204 107.602 108.800 0.010 0.000 2.421 162 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 162 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 162 G C 1.588 176.491 174.900 0.005 0.000 1.171 162 G CA 1.637 46.740 45.100 0.006 0.000 0.775 162 G HN 0.436 nan 8.290 nan 0.000 0.543 163 T N 1.531 116.088 114.554 0.005 0.000 2.720 163 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 163 T C 2.375 177.080 174.700 0.008 0.000 1.037 163 T CA 1.085 63.188 62.100 0.005 0.000 1.144 163 T CB -0.190 68.680 68.868 0.003 0.000 0.864 163 T HN 0.248 nan 8.240 nan 0.000 0.444 164 I N 1.384 121.960 120.570 0.012 0.000 2.264 164 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 164 I C 2.671 178.796 176.117 0.014 0.000 1.111 164 I CA 1.053 62.364 61.300 0.018 0.000 1.382 164 I CB -0.376 37.641 38.000 0.028 0.000 1.060 164 I HN 0.190 nan 8.210 nan 0.000 0.418 165 A N 0.279 123.104 122.820 0.008 0.000 2.235 165 A HA 0.255 4.575 4.320 -0.000 0.000 0.208 165 A C 1.810 179.396 177.584 0.003 0.000 1.172 165 A CA 0.840 52.879 52.037 0.002 0.000 0.786 165 A CB -0.669 18.329 19.000 -0.003 0.000 0.804 165 A HN 0.602 nan 8.150 nan 0.000 0.479 166 G N -1.545 107.259 108.800 0.005 0.000 2.132 166 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 166 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 166 G C -0.059 174.843 174.900 0.004 0.000 0.989 166 G CA 0.240 45.343 45.100 0.005 0.000 0.676 166 G HN 0.435 nan 8.290 nan 0.000 0.522 167 L N 0.221 121.446 121.223 0.003 0.000 2.322 167 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 167 L C 0.321 177.192 176.870 0.001 0.000 1.036 167 L CA -1.173 53.668 54.840 0.002 0.000 0.807 167 L CB 1.546 43.605 42.059 0.001 0.000 1.226 167 L HN 0.136 nan 8.230 nan 0.000 0.433 168 N N 2.013 120.714 118.700 0.001 0.000 2.500 168 N HA 0.176 4.916 4.740 -0.000 0.000 0.236 168 N C -0.915 174.594 175.510 -0.002 0.000 1.022 168 N CA -0.398 52.652 53.050 -0.000 0.000 0.935 168 N CB 0.974 39.461 38.487 -0.000 0.000 1.147 168 N HN 0.271 nan 8.380 nan 0.000 0.512 169 V N 6.011 125.924 119.914 -0.002 0.000 2.403 169 V HA 0.009 4.128 4.120 -0.000 0.000 0.265 169 V C 1.866 177.956 176.094 -0.006 0.000 1.034 169 V CA -0.047 62.251 62.300 -0.005 0.000 1.036 169 V CB -0.020 31.801 31.823 -0.003 0.000 1.032 169 V HN 0.703 nan 8.190 nan 0.000 0.478 170 L N 3.792 125.010 121.223 -0.009 0.000 2.083 170 L HA 0.040 4.379 4.340 -0.000 0.000 0.209 170 L C 1.315 178.178 176.870 -0.013 0.000 1.083 170 L CA 1.391 56.225 54.840 -0.010 0.000 0.752 170 L CB -0.109 41.942 42.059 -0.012 0.000 0.899 170 L HN 0.642 nan 8.230 nan 0.000 0.433 171 R N -0.787 119.703 120.500 -0.017 0.000 2.687 171 R HA 0.333 4.672 4.340 -0.000 0.000 0.265 171 R C -1.803 174.481 176.300 -0.026 0.000 1.048 171 R CA -0.689 55.399 56.100 -0.021 0.000 0.884 171 R CB 1.635 31.919 30.300 -0.027 0.000 1.258 171 R HN -0.194 nan 8.270 nan 0.000 0.469 172 I N 5.924 126.479 120.570 -0.024 0.000 2.330 172 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 172 I C 0.318 176.405 176.117 -0.049 0.000 1.001 172 I CA -0.510 60.773 61.300 -0.029 0.000 1.193 172 I CB 1.029 39.024 38.000 -0.008 0.000 1.345 172 I HN 0.539 nan 8.210 nan 0.000 0.461 173 I N 3.768 124.293 120.570 -0.075 0.000 2.846 173 I HA 0.583 4.753 4.170 -0.000 0.000 0.307 173 I C -0.221 175.814 176.117 -0.137 0.000 1.053 173 I CA -0.974 60.261 61.300 -0.107 0.000 1.050 173 I CB 1.984 39.907 38.000 -0.129 0.000 1.239 173 I HN 0.253 nan 8.210 nan 0.000 0.439 174 N N 3.290 121.895 118.700 -0.159 0.000 2.492 174 N HA 0.066 4.806 4.740 -0.000 0.000 0.262 174 N C 0.588 175.988 175.510 -0.183 0.000 1.202 174 N CA 0.029 52.971 53.050 -0.179 0.000 0.926 174 N CB 1.124 39.515 38.487 -0.159 0.000 1.078 174 N HN 0.706 nan 8.380 nan 0.000 0.454 175 E N 2.311 122.398 120.200 -0.189 0.000 2.058 175 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 175 E C -0.785 175.751 176.600 -0.107 0.000 0.997 175 E CA 1.186 57.498 56.400 -0.146 0.000 0.801 175 E CB -0.585 29.018 29.700 -0.161 0.000 0.746 175 E HN 0.590 nan 8.360 nan 0.000 0.450 176 P HA -0.147 nan 4.420 nan 0.000 0.216 176 P C 1.253 178.511 177.300 -0.071 0.000 1.150 176 P CA 1.482 64.552 63.100 -0.050 0.000 0.837 176 P CB -0.069 31.612 31.700 -0.032 0.000 0.786 177 T N 0.280 114.725 114.554 -0.182 0.000 2.746 177 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 177 T C 2.106 176.604 174.700 -0.336 0.000 1.039 177 T CA 1.719 63.561 62.100 -0.430 0.000 1.142 177 T CB -0.826 67.657 68.868 -0.641 0.000 0.866 177 T HN 0.095 nan 8.240 nan 0.000 0.444 178 A N 1.541 124.238 122.820 -0.207 0.000 1.902 178 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 178 A C 2.660 180.224 177.584 -0.033 0.000 1.181 178 A CA 1.899 53.866 52.037 -0.117 0.000 0.623 178 A CB -1.154 17.794 19.000 -0.085 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 A N -0.190 122.628 122.820 -0.004 0.000 1.902 179 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 179 A C 2.502 180.177 177.584 0.152 0.000 1.181 179 A CA 2.175 54.255 52.037 0.072 0.000 0.623 179 A CB -0.998 18.054 19.000 0.087 0.000 0.818 179 A HN 1.075 nan 8.150 nan 0.000 0.443 180 A N -0.107 122.795 122.820 0.136 0.000 1.902 180 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 180 A C 2.113 179.838 177.584 0.235 0.000 1.181 180 A CA 1.481 53.657 52.037 0.230 0.000 0.623 180 A CB -0.595 18.620 19.000 0.359 0.000 0.818 180 A HN 0.494 nan 8.150 nan 0.000 0.443 181 I N -0.170 120.494 120.570 0.158 0.000 2.286 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 181 I C 2.948 179.118 176.117 0.089 0.000 1.115 181 I CA 0.979 62.358 61.300 0.132 0.000 1.392 181 I CB -0.316 37.704 38.000 0.034 0.000 1.065 181 I HN 0.371 nan 8.210 nan 0.000 0.418 182 A N 0.070 122.915 122.820 0.042 0.000 1.940 182 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 182 A C 1.857 179.262 177.584 -0.298 0.000 1.176 182 A CA 1.633 53.603 52.037 -0.113 0.000 0.631 182 A CB -0.889 17.919 19.000 -0.319 0.000 0.814 182 A HN 0.493 nan 8.150 nan 0.000 0.446 183 Y N -0.535 119.723 120.300 -0.070 0.000 2.470 183 Y HA 0.343 4.892 4.550 -0.000 0.000 0.284 183 Y C 1.776 177.681 175.900 0.008 0.000 1.188 183 Y CA 0.158 58.227 58.100 -0.053 0.000 1.269 183 Y CB -0.207 38.227 38.460 -0.043 0.000 1.094 183 Y HN 0.451 nan 8.280 nan 0.000 0.518 184 G N 0.383 109.264 108.800 0.134 0.000 2.168 184 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 184 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 184 G C 0.821 175.785 174.900 0.108 0.000 0.997 184 G CA 0.561 45.728 45.100 0.111 0.000 0.708 184 G HN 0.480 nan 8.290 nan 0.000 0.520 185 L N 0.711 122.019 121.223 0.142 0.000 2.675 185 L HA 0.127 4.466 4.340 -0.000 0.000 0.238 185 L C 2.058 178.942 176.870 0.024 0.000 1.155 185 L CA 0.985 55.878 54.840 0.088 0.000 0.881 185 L CB -0.141 41.986 42.059 0.113 0.000 1.008 185 L HN 0.460 nan 8.230 nan 0.000 0.443 186 D N -0.919 119.529 120.400 0.080 0.000 2.360 186 D HA -0.037 4.603 4.640 -0.000 0.000 0.210 186 D C 0.532 176.809 176.300 -0.039 0.000 1.047 186 D CA -0.121 53.884 54.000 0.008 0.000 0.854 186 D CB 0.148 41.119 40.800 0.286 0.000 0.936 186 D HN 0.160 nan 8.370 nan 0.000 0.514 187 K N 0.925 121.318 120.400 -0.012 0.000 2.436 187 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 187 K C 0.612 177.180 176.600 -0.052 0.000 0.999 187 K CA 0.033 56.309 56.287 -0.018 0.000 0.980 187 K CB 0.451 32.953 32.500 0.002 0.000 0.919 187 K HN 0.102 nan 8.250 nan 0.000 0.484 188 K N 1.621 121.995 120.400 -0.044 0.000 2.383 188 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 188 K C 0.548 177.118 176.600 -0.050 0.000 1.051 188 K CA -0.201 56.053 56.287 -0.055 0.000 0.974 188 K CB -0.033 32.444 32.500 -0.039 0.000 0.968 188 K HN 0.586 nan 8.250 nan 0.000 0.475 189 V N -0.458 119.415 119.914 -0.068 0.000 3.176 189 V HA 0.577 4.697 4.120 -0.000 0.000 0.332 189 V C 1.276 177.336 176.094 -0.057 0.000 1.414 189 V CA 0.517 62.780 62.300 -0.062 0.000 1.133 189 V CB -0.737 31.034 31.823 -0.086 0.000 1.088 189 V HN 1.631 nan 8.190 nan 0.000 0.473 190 G N 0.833 109.601 108.800 -0.054 0.000 4.677 190 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 190 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 190 G C 0.550 175.419 174.900 -0.052 0.000 1.506 190 G CA 0.087 45.160 45.100 -0.044 0.000 1.016 190 G HN 1.645 nan 8.290 nan 0.000 0.653 191 A N 1.032 123.814 122.820 -0.062 0.000 2.261 191 A HA 0.741 5.061 4.320 -0.000 0.000 0.323 191 A C 0.433 177.961 177.584 -0.093 0.000 1.107 191 A CA 0.729 52.727 52.037 -0.065 0.000 0.883 191 A CB 0.535 19.505 19.000 -0.051 0.000 1.251 191 A HN 1.352 nan 8.150 nan 0.000 0.502 192 E N 0.485 120.635 120.200 -0.083 0.000 2.390 192 E HA 0.485 4.835 4.350 -0.000 0.000 0.261 192 E C -0.757 175.770 176.600 -0.121 0.000 1.076 192 E CA -0.455 55.885 56.400 -0.100 0.000 0.905 192 E CB 0.602 30.260 29.700 -0.069 0.000 0.984 192 E HN 0.401 nan 8.360 nan 0.000 0.427 193 R N 1.827 122.240 120.500 -0.145 0.000 2.744 193 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 193 R C -0.995 175.260 176.300 -0.075 0.000 0.977 193 R CA -1.065 54.941 56.100 -0.158 0.000 0.906 193 R CB 1.531 31.659 30.300 -0.287 0.000 1.197 193 R HN 0.619 nan 8.270 nan 0.000 0.463 194 N N 1.070 119.766 118.700 -0.006 0.000 2.424 194 N HA 0.359 5.099 4.740 -0.000 0.000 0.271 194 N C -0.775 174.765 175.510 0.050 0.000 0.985 194 N CA -0.377 52.692 53.050 0.031 0.000 0.921 194 N CB 2.377 40.898 38.487 0.058 0.000 1.149 194 N HN 0.148 nan 8.380 nan 0.000 0.492 195 V N 2.532 122.473 119.914 0.045 0.000 2.604 195 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 195 V C -0.110 176.015 176.094 0.051 0.000 1.043 195 V CA -0.904 61.421 62.300 0.042 0.000 0.888 195 V CB 2.381 34.237 31.823 0.054 0.000 0.995 195 V HN 0.483 nan 8.190 nan 0.000 0.429 196 L N 5.487 126.722 121.223 0.020 0.000 2.313 196 L HA 0.627 4.967 4.340 -0.000 0.000 0.283 196 L C -1.006 175.897 176.870 0.055 0.000 1.013 196 L CA -0.379 54.493 54.840 0.053 0.000 0.816 196 L CB 1.105 43.203 42.059 0.065 0.000 1.236 196 L HN 0.455 nan 8.230 nan 0.000 0.419 197 I N 5.286 125.908 120.570 0.087 0.000 2.339 197 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 197 I C -0.709 175.504 176.117 0.161 0.000 0.994 197 I CA -0.210 61.150 61.300 0.099 0.000 1.191 197 I CB 1.078 39.115 38.000 0.062 0.000 1.343 197 I HN 0.540 nan 8.210 nan 0.000 0.458 198 F N 6.265 126.249 119.950 0.056 0.000 2.325 198 F HA 0.355 4.882 4.527 0.000 0.000 0.369 198 F C -0.103 175.799 175.800 0.169 0.000 1.095 198 F CA -0.465 57.620 58.000 0.141 0.000 1.082 198 F CB 0.505 39.604 39.000 0.165 0.000 1.289 198 F HN 0.374 nan 8.300 nan 0.000 0.462 199 D N 6.602 127.003 120.400 0.002 0.000 2.441 199 D HA 0.211 4.851 4.640 -0.000 0.000 0.231 199 D C -1.512 174.862 176.300 0.122 0.000 1.073 199 D CA -0.310 53.729 54.000 0.065 0.000 0.850 199 D CB 1.268 42.077 40.800 0.015 0.000 1.062 199 D HN 0.494 nan 8.370 nan 0.000 0.524 200 L N 4.806 126.136 121.223 0.178 0.000 2.313 200 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 200 L C 0.518 177.488 176.870 0.167 0.000 1.028 200 L CA -0.279 54.680 54.840 0.197 0.000 0.871 200 L CB 1.104 43.244 42.059 0.136 0.000 1.242 200 L HN 0.388 nan 8.230 nan 0.000 0.434 201 G N 2.221 111.105 108.800 0.141 0.000 2.829 201 G HA2 0.384 4.344 3.960 -0.000 0.000 0.173 201 G HA3 0.384 4.344 3.960 -0.000 0.000 0.173 201 G C 0.705 175.674 174.900 0.116 0.000 1.476 201 G CA 0.081 45.256 45.100 0.126 0.000 1.072 201 G HN 0.651 nan 8.290 nan 0.000 0.577 202 G N -1.214 107.666 108.800 0.133 0.000 2.459 202 G HA2 0.314 4.274 3.960 -0.000 0.000 0.213 202 G HA3 0.314 4.274 3.960 -0.000 0.000 0.213 202 G C 1.254 176.191 174.900 0.061 0.000 1.155 202 G CA 1.388 46.564 45.100 0.126 0.000 0.811 202 G HN 0.988 nan 8.290 nan 0.000 0.534 203 G N -0.763 108.083 108.800 0.076 0.000 2.815 203 G HA2 0.372 4.331 3.960 -0.000 0.000 0.215 203 G HA3 0.372 4.331 3.960 -0.000 0.000 0.215 203 G C 0.534 175.458 174.900 0.041 0.000 1.054 203 G CA 1.023 46.160 45.100 0.062 0.000 0.832 203 G HN 0.708 nan 8.290 nan 0.000 0.557 204 T N -2.313 112.278 114.554 0.062 0.000 2.906 204 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 204 T C -1.667 173.121 174.700 0.146 0.000 1.075 204 T CA -0.962 61.181 62.100 0.072 0.000 1.005 204 T CB 2.703 71.613 68.868 0.069 0.000 1.136 204 T HN 0.121 nan 8.240 nan 0.000 0.498 205 F N 1.543 121.463 119.950 -0.050 0.000 2.507 205 F HA 0.612 5.139 4.527 0.000 0.000 0.328 205 F C -1.516 174.228 175.800 -0.094 0.000 1.136 205 F CA -1.556 56.384 58.000 -0.101 0.000 0.930 205 F CB 1.416 40.349 39.000 -0.111 0.000 1.166 205 F HN 0.656 nan 8.300 nan 0.000 0.436 206 D N 5.797 125.901 120.400 -0.492 0.000 2.649 206 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 206 D C -1.211 174.711 176.300 -0.630 0.000 1.112 206 D CA -0.275 53.432 54.000 -0.488 0.000 0.850 206 D CB 3.035 43.755 40.800 -0.133 0.000 1.399 206 D HN 0.249 nan 8.370 nan 0.000 0.503 207 V N 1.614 121.196 119.914 -0.554 0.000 2.444 207 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 207 V C -0.227 175.796 176.094 -0.119 0.000 1.022 207 V CA -0.397 61.716 62.300 -0.312 0.000 0.850 207 V CB 1.724 33.382 31.823 -0.276 0.000 0.992 207 V HN 0.494 nan 8.190 nan 0.000 0.426 208 S N 5.516 121.198 115.700 -0.030 0.000 2.538 208 S HA 0.703 5.173 4.470 -0.000 0.000 0.288 208 S C -0.631 174.001 174.600 0.054 0.000 1.108 208 S CA -0.478 57.730 58.200 0.013 0.000 0.971 208 S CB 1.753 64.958 63.200 0.009 0.000 1.041 208 S HN 0.543 nan 8.310 nan 0.000 0.483 209 I N 3.614 124.223 120.570 0.065 0.000 2.355 209 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 209 I C -0.941 175.226 176.117 0.083 0.000 0.999 209 I CA -0.530 60.819 61.300 0.082 0.000 1.163 209 I CB 1.059 39.114 38.000 0.091 0.000 1.316 209 I HN 0.339 nan 8.210 nan 0.000 0.454 210 L N 5.525 126.805 121.223 0.096 0.000 2.334 210 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 210 L C -0.250 176.662 176.870 0.070 0.000 1.013 210 L CA -0.612 54.300 54.840 0.120 0.000 0.816 210 L CB 1.995 44.186 42.059 0.220 0.000 1.278 210 L HN 0.440 nan 8.230 nan 0.000 0.431 211 T N 3.121 117.701 114.554 0.044 0.000 2.791 211 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 211 T C -0.284 174.360 174.700 -0.093 0.000 0.999 211 T CA -0.249 61.841 62.100 -0.016 0.000 0.952 211 T CB 0.948 69.815 68.868 -0.002 0.000 0.938 211 T HN 0.268 nan 8.240 nan 0.000 0.444 212 I N 2.798 123.254 120.570 -0.190 0.000 2.404 212 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 212 I C 0.054 176.016 176.117 -0.260 0.000 0.992 212 I CA -0.660 60.414 61.300 -0.376 0.000 1.149 212 I CB 1.823 39.469 38.000 -0.589 0.000 1.315 212 I HN 0.556 nan 8.210 nan 0.000 0.446 213 E N 4.963 125.023 120.200 -0.234 0.000 2.343 213 E HA 0.154 4.504 4.350 -0.000 0.000 0.286 213 E C -1.053 175.471 176.600 -0.126 0.000 0.915 213 E CA -0.454 55.855 56.400 -0.152 0.000 0.784 213 E CB 1.288 30.928 29.700 -0.099 0.000 1.251 213 E HN 0.665 nan 8.360 nan 0.000 0.407 214 D N 3.366 123.703 120.400 -0.105 0.000 2.772 214 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 214 D C 0.660 176.917 176.300 -0.071 0.000 1.143 214 D CA 2.480 56.437 54.000 -0.071 0.000 0.700 214 D CB -1.183 39.590 40.800 -0.047 0.000 1.076 214 D HN 1.012 nan 8.370 nan 0.000 0.430 215 G N -1.198 107.531 108.800 -0.118 0.000 2.168 215 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 215 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 215 G C 0.449 175.313 174.900 -0.059 0.000 0.977 215 G CA 0.373 45.417 45.100 -0.093 0.000 0.659 215 G HN 0.636 nan 8.290 nan 0.000 0.533 216 I N 0.415 120.923 120.570 -0.104 0.000 2.354 216 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 216 I C 0.002 176.072 176.117 -0.080 0.000 0.989 216 I CA -1.056 60.245 61.300 0.000 0.000 1.188 216 I CB 0.982 38.986 38.000 0.006 0.000 1.342 216 I HN -0.076 nan 8.210 nan 0.000 0.457 217 F N 4.173 124.119 119.950 -0.006 0.000 2.397 217 F HA 0.450 4.977 4.527 0.000 0.000 0.331 217 F C 0.452 176.252 175.800 0.000 0.000 1.090 217 F CA -0.511 57.487 58.000 -0.003 0.000 1.065 217 F CB 1.160 40.157 39.000 -0.004 0.000 1.184 217 F HN 0.406 nan 8.300 nan 0.000 0.499 218 E N 1.862 122.167 120.200 0.176 0.000 2.241 218 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 218 E C -1.730 174.936 176.600 0.110 0.000 0.882 218 E CA -0.604 55.861 56.400 0.109 0.000 0.769 218 E CB 1.936 31.671 29.700 0.057 0.000 1.185 218 E HN 0.411 nan 8.360 nan 0.000 0.415 219 V N 5.995 125.964 119.914 0.092 0.000 2.370 219 V HA 0.015 4.134 4.120 -0.000 0.000 0.257 219 V C 1.262 177.394 176.094 0.064 0.000 1.064 219 V CA 0.074 62.421 62.300 0.077 0.000 0.975 219 V CB 0.639 32.497 31.823 0.059 0.000 1.067 219 V HN 0.671 nan 8.190 nan 0.000 0.485 220 K N 3.678 124.116 120.400 0.064 0.000 2.062 220 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 220 K C 0.793 177.423 176.600 0.051 0.000 1.051 220 K CA 1.179 57.498 56.287 0.054 0.000 0.941 220 K CB 0.189 32.722 32.500 0.055 0.000 0.719 220 K HN 0.851 nan 8.250 nan 0.000 0.440 221 S N -2.035 113.697 115.700 0.053 0.000 2.567 221 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 221 S C -0.953 173.671 174.600 0.040 0.000 1.152 221 S CA -0.611 57.617 58.200 0.046 0.000 0.835 221 S CB 1.556 64.783 63.200 0.045 0.000 1.115 221 S HN 0.171 nan 8.310 nan 0.000 0.459 222 T N -1.429 113.143 114.554 0.030 0.000 2.909 222 T HA 0.944 5.294 4.350 -0.000 0.000 0.299 222 T C -0.369 174.315 174.700 -0.026 0.000 1.073 222 T CA -0.337 61.773 62.100 0.017 0.000 0.999 222 T CB 1.206 70.120 68.868 0.075 0.000 1.098 222 T HN 2.042 nan 8.240 nan 0.000 0.477 223 A N 0.533 123.300 122.820 -0.088 0.000 2.581 223 A HA 1.078 5.398 4.320 -0.000 0.000 0.290 223 A C 0.121 177.542 177.584 -0.271 0.000 1.119 223 A CA -0.204 51.752 52.037 -0.135 0.000 0.670 223 A CB 1.036 19.978 19.000 -0.096 0.000 1.280 223 A HN 2.400 nan 8.150 nan 0.000 0.425 224 G N -0.727 107.916 108.800 -0.261 0.000 2.302 224 G HA2 0.458 4.418 3.960 -0.000 0.000 0.264 224 G HA3 0.458 4.418 3.960 -0.000 0.000 0.264 224 G C -2.232 172.614 174.900 -0.090 0.000 1.335 224 G CA 0.236 45.112 45.100 -0.374 0.000 0.982 224 G HN 1.247 nan 8.290 nan 0.000 0.473 225 D N -0.366 120.033 120.400 -0.002 0.000 2.763 225 D HA 0.498 5.138 4.640 -0.000 0.000 0.235 225 D C 1.463 177.768 176.300 0.008 0.000 1.334 225 D CA 0.433 54.467 54.000 0.057 0.000 0.950 225 D CB 1.419 42.321 40.800 0.170 0.000 1.433 225 D HN 0.678 nan 8.370 nan 0.000 0.580 226 T N -0.082 114.416 114.554 -0.093 0.000 3.113 226 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 226 T C 0.782 175.226 174.700 -0.427 0.000 1.143 226 T CA 0.858 62.823 62.100 -0.225 0.000 1.090 226 T CB -0.128 68.559 68.868 -0.302 0.000 0.922 226 T HN 0.416 nan 8.240 nan 0.000 0.521 227 H N -0.048 119.039 119.070 0.029 0.000 2.587 227 H HA 0.545 5.101 4.556 -0.000 0.000 0.245 227 H C -0.934 174.391 175.328 -0.004 0.000 1.238 227 H CA -0.676 55.376 56.048 0.006 0.000 0.963 227 H CB 0.459 30.202 29.762 -0.032 0.000 1.904 227 H HN 0.238 nan 8.280 nan 0.000 0.584 228 L N 0.417 121.678 121.223 0.064 0.000 2.476 228 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 228 L C -0.398 176.446 176.870 -0.043 0.000 0.965 228 L CA -0.145 54.705 54.840 0.017 0.000 0.845 228 L CB 1.842 43.951 42.059 0.084 0.000 1.259 228 L HN 0.325 nan 8.230 nan 0.000 0.403 229 G N 1.904 110.561 108.800 -0.238 0.000 2.489 229 G HA2 0.403 4.363 3.960 -0.000 0.000 0.305 229 G HA3 0.403 4.363 3.960 -0.000 0.000 0.305 229 G C 0.264 174.753 174.900 -0.686 0.000 1.311 229 G CA -0.095 44.837 45.100 -0.280 0.000 0.813 229 G HN 0.851 nan 8.290 nan 0.000 0.480 230 G N -0.516 108.080 108.800 -0.340 0.000 2.450 230 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 230 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 230 G C 1.213 176.025 174.900 -0.148 0.000 1.130 230 G CA 1.672 46.655 45.100 -0.195 0.000 0.760 230 G HN 0.660 nan 8.290 nan 0.000 0.557 231 E N 0.459 120.595 120.200 -0.108 0.000 2.153 231 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 231 E C 1.919 178.485 176.600 -0.056 0.000 0.988 231 E CA 0.899 57.284 56.400 -0.025 0.000 0.811 231 E CB -0.027 29.676 29.700 0.005 0.000 0.746 231 E HN 0.447 nan 8.360 nan 0.000 0.466 232 D N 0.165 120.439 120.400 -0.210 0.000 2.144 232 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 232 D C 1.664 177.969 176.300 0.009 0.000 0.978 232 D CA 0.874 54.785 54.000 -0.148 0.000 0.833 232 D CB -0.041 40.621 40.800 -0.231 0.000 0.961 232 D HN 0.169 nan 8.370 nan 0.000 0.470 233 F N 1.893 121.910 119.950 0.112 0.000 2.186 233 F HA -0.068 4.459 4.527 0.000 0.000 0.299 233 F C 2.153 178.072 175.800 0.197 0.000 1.090 233 F CA 0.400 58.479 58.000 0.132 0.000 1.307 233 F CB -0.896 38.285 39.000 0.301 0.000 1.019 233 F HN -0.153 nan 8.300 nan 0.000 0.489 234 D N 0.096 120.691 120.400 0.325 0.000 2.117 234 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 234 D C 1.935 178.359 176.300 0.207 0.000 0.982 234 D CA 0.977 55.136 54.000 0.266 0.000 0.828 234 D CB -0.536 40.377 40.800 0.188 0.000 0.967 234 D HN 0.149 nan 8.370 nan 0.000 0.464 235 N N 0.836 119.622 118.700 0.143 0.000 2.104 235 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 235 N C 1.769 177.343 175.510 0.108 0.000 1.024 235 N CA 0.712 53.825 53.050 0.105 0.000 0.853 235 N CB -0.115 38.407 38.487 0.058 0.000 1.008 235 N HN 0.144 nan 8.380 nan 0.000 0.424 236 R N 0.574 121.138 120.500 0.106 0.000 2.081 236 R HA 0.013 4.353 4.340 -0.000 0.000 0.235 236 R C 2.210 178.561 176.300 0.085 0.000 1.131 236 R CA 0.906 57.041 56.100 0.058 0.000 0.960 236 R CB -0.588 29.708 30.300 -0.007 0.000 0.856 236 R HN 0.413 nan 8.270 nan 0.000 0.436 237 M N -0.075 119.625 119.600 0.167 0.000 2.132 237 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 237 M C 2.378 178.856 176.300 0.297 0.000 1.065 237 M CA 1.221 56.654 55.300 0.222 0.000 1.122 237 M CB -0.352 32.480 32.600 0.388 0.000 1.365 237 M HN -0.142 nan 8.290 nan 0.000 0.411 238 V N 1.373 121.458 119.914 0.284 0.000 2.255 238 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 238 V C 1.735 177.949 176.094 0.201 0.000 1.051 238 V CA 2.370 64.832 62.300 0.270 0.000 1.018 238 V CB -1.071 30.857 31.823 0.175 0.000 0.641 238 V HN 0.541 nan 8.190 nan 0.000 0.445 239 N N -0.807 117.972 118.700 0.131 0.000 2.104 239 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 239 N C 1.892 177.446 175.510 0.073 0.000 1.024 239 N CA 1.429 54.528 53.050 0.082 0.000 0.853 239 N CB -0.303 38.217 38.487 0.054 0.000 1.008 239 N HN 0.669 nan 8.380 nan 0.000 0.424 240 H N 0.159 119.198 119.070 -0.052 0.000 2.319 240 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 240 H C 1.399 176.646 175.328 -0.136 0.000 1.092 240 H CA 1.712 57.657 56.048 -0.170 0.000 1.302 240 H CB -0.198 29.353 29.762 -0.351 0.000 1.373 240 H HN 0.155 nan 8.280 nan 0.000 0.497 241 F N -0.199 119.815 119.950 0.106 0.000 2.367 241 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 241 F C 2.372 178.214 175.800 0.071 0.000 1.094 241 F CA 0.572 58.668 58.000 0.160 0.000 1.409 241 F CB -0.345 38.889 39.000 0.390 0.000 1.064 241 F HN 0.213 nan 8.300 nan 0.000 0.528 242 I N -0.324 120.341 120.570 0.158 0.000 2.179 242 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 242 I C 2.620 178.756 176.117 0.031 0.000 1.088 242 I CA 1.235 62.551 61.300 0.028 0.000 1.357 242 I CB -0.696 37.302 38.000 -0.003 0.000 1.051 242 I HN 0.085 nan 8.210 nan 0.000 0.409 243 A N 0.205 123.030 122.820 0.008 0.000 1.902 243 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 243 A C 2.313 179.891 177.584 -0.009 0.000 1.181 243 A CA 1.929 53.956 52.037 -0.016 0.000 0.623 243 A CB -0.629 18.344 19.000 -0.045 0.000 0.818 243 A HN 0.504 nan 8.150 nan 0.000 0.443 244 E N -1.382 118.817 120.200 -0.001 0.000 2.077 244 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 244 E C 1.791 178.456 176.600 0.109 0.000 0.989 244 E CA 1.260 57.702 56.400 0.070 0.000 0.800 244 E CB -0.262 29.561 29.700 0.204 0.000 0.746 244 E HN 0.586 nan 8.360 nan 0.000 0.452 245 F N 1.785 121.687 119.950 -0.079 0.000 2.134 245 F HA -0.153 4.374 4.527 0.000 0.000 0.299 245 F C 2.335 178.069 175.800 -0.111 0.000 1.097 245 F CA 1.773 59.636 58.000 -0.229 0.000 1.264 245 F CB -0.058 38.605 39.000 -0.562 0.000 1.001 245 F HN -0.110 nan 8.300 nan 0.000 0.479 246 K N 0.131 120.596 120.400 0.109 0.000 2.057 246 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 246 K C 2.322 178.895 176.600 -0.045 0.000 1.049 246 K CA 1.425 57.737 56.287 0.043 0.000 0.931 246 K CB -0.108 32.408 32.500 0.027 0.000 0.714 246 K HN 0.236 nan 8.250 nan 0.000 0.440 247 R N 0.028 120.492 120.500 -0.061 0.000 2.073 247 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 247 R C 2.608 178.813 176.300 -0.159 0.000 1.134 247 R CA 1.965 58.016 56.100 -0.082 0.000 0.952 247 R CB -0.337 29.927 30.300 -0.060 0.000 0.850 247 R HN 0.151 nan 8.270 nan 0.000 0.433 248 K N 0.656 120.892 120.400 -0.273 0.000 2.365 248 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 248 K C 1.214 177.336 176.600 -0.796 0.000 1.045 248 K CA 1.269 57.248 56.287 -0.513 0.000 0.962 248 K CB -0.359 31.782 32.500 -0.599 0.000 0.759 248 K HN 0.397 nan 8.250 nan 0.000 0.469 249 H N -1.076 117.804 119.070 -0.317 0.000 3.540 249 H HA 0.245 4.801 4.556 -0.000 0.000 0.259 249 H C -0.307 174.931 175.328 -0.150 0.000 1.197 249 H CA -0.052 55.804 56.048 -0.320 0.000 1.136 249 H CB 0.784 30.135 29.762 -0.686 0.000 1.605 249 H HN 0.452 nan 8.280 nan 0.000 0.657 250 K N 1.443 121.828 120.400 -0.026 0.000 2.975 250 K HA -0.210 4.110 4.320 -0.000 0.000 0.257 250 K C -0.441 176.193 176.600 0.057 0.000 1.005 250 K CA 0.820 57.114 56.287 0.012 0.000 0.738 250 K CB -0.966 31.540 32.500 0.010 0.000 1.236 250 K HN 0.313 nan 8.250 nan 0.000 0.483 251 K N 0.899 121.357 120.400 0.096 0.000 2.471 251 K HA 0.189 4.509 4.320 -0.000 0.000 0.252 251 K C -1.114 175.507 176.600 0.035 0.000 0.938 251 K CA -0.930 55.431 56.287 0.123 0.000 0.796 251 K CB 1.744 34.408 32.500 0.273 0.000 1.161 251 K HN -0.024 nan 8.250 nan 0.000 0.425 252 D N 3.503 123.853 120.400 -0.083 0.000 2.317 252 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 252 D C 0.785 176.834 176.300 -0.419 0.000 1.112 252 D CA -0.577 53.325 54.000 -0.163 0.000 0.840 252 D CB 0.804 41.559 40.800 -0.075 0.000 1.078 252 D HN 0.600 nan 8.370 nan 0.000 0.486 253 I N 0.688 120.924 120.570 -0.556 0.000 3.793 253 I HA 0.053 4.223 4.170 -0.000 0.000 0.315 253 I C 1.157 177.105 176.117 -0.281 0.000 1.275 253 I CA -0.211 60.661 61.300 -0.713 0.000 1.214 253 I CB 0.159 37.652 38.000 -0.846 0.000 1.018 253 I HN 0.066 nan 8.210 nan 0.000 0.439 254 S N 1.858 117.452 115.700 -0.177 0.000 2.407 254 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 254 S C 1.666 176.249 174.600 -0.028 0.000 1.036 254 S CA 1.763 59.917 58.200 -0.077 0.000 1.013 254 S CB -0.290 62.881 63.200 -0.047 0.000 0.820 254 S HN 0.600 nan 8.310 nan 0.000 0.476 255 E N 0.919 121.112 120.200 -0.012 0.000 2.478 255 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 255 E C 0.404 177.038 176.600 0.057 0.000 1.045 255 E CA -0.027 56.391 56.400 0.029 0.000 0.868 255 E CB -0.257 29.467 29.700 0.040 0.000 0.885 255 E HN 0.311 nan 8.360 nan 0.000 0.505 256 N N 2.062 120.804 118.700 0.070 0.000 2.719 256 N HA 0.023 4.763 4.740 -0.000 0.000 0.243 256 N C 0.699 176.244 175.510 0.058 0.000 1.104 256 N CA 0.019 53.130 53.050 0.102 0.000 0.981 256 N CB 0.382 39.001 38.487 0.220 0.000 1.290 256 N HN -0.042 nan 8.380 nan 0.000 0.513 257 K N 1.437 121.870 120.400 0.055 0.000 2.144 257 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 257 K C 1.704 178.334 176.600 0.051 0.000 1.047 257 K CA 1.374 57.693 56.287 0.054 0.000 0.927 257 K CB 0.194 32.733 32.500 0.065 0.000 0.716 257 K HN 0.442 nan 8.250 nan 0.000 0.454 258 R N 0.489 121.018 120.500 0.049 0.000 2.075 258 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 258 R C 2.221 178.541 176.300 0.032 0.000 1.114 258 R CA 1.163 57.288 56.100 0.042 0.000 0.972 258 R CB -0.152 30.171 30.300 0.038 0.000 0.869 258 R HN 0.173 nan 8.270 nan 0.000 0.437 259 A N 0.333 123.172 122.820 0.032 0.000 1.933 259 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 259 A C 2.202 179.772 177.584 -0.022 0.000 1.175 259 A CA 1.601 53.641 52.037 0.005 0.000 0.628 259 A CB -0.535 18.480 19.000 0.024 0.000 0.814 259 A HN 0.225 nan 8.150 nan 0.000 0.444 260 V N -0.022 119.886 119.914 -0.011 0.000 2.407 260 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 260 V C 2.665 178.776 176.094 0.030 0.000 1.055 260 V CA 2.297 64.597 62.300 0.000 0.000 1.049 260 V CB -0.798 31.032 31.823 0.012 0.000 0.662 260 V HN 0.640 nan 8.190 nan 0.000 0.455 261 R N 0.756 121.276 120.500 0.034 0.000 2.075 261 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 261 R C 2.335 178.656 176.300 0.035 0.000 1.126 261 R CA 1.538 57.660 56.100 0.038 0.000 0.963 261 R CB -0.494 29.830 30.300 0.040 0.000 0.858 261 R HN 0.425 nan 8.270 nan 0.000 0.435 262 R N -0.170 120.348 120.500 0.031 0.000 2.096 262 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 262 R C 2.115 178.444 176.300 0.049 0.000 1.127 262 R CA 1.390 57.511 56.100 0.035 0.000 0.968 262 R CB -0.573 29.747 30.300 0.034 0.000 0.861 262 R HN 0.183 nan 8.270 nan 0.000 0.440 263 L N 1.165 122.420 121.223 0.053 0.000 2.027 263 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 263 L C 2.413 179.346 176.870 0.106 0.000 1.074 263 L CA 1.687 56.580 54.840 0.088 0.000 0.745 263 L CB -0.464 41.648 42.059 0.088 0.000 0.898 263 L HN -0.020 nan 8.230 nan 0.000 0.433 264 R N -1.187 119.369 120.500 0.094 0.000 2.103 264 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 264 R C 2.004 178.356 176.300 0.087 0.000 1.142 264 R CA 2.213 58.374 56.100 0.102 0.000 0.960 264 R CB -0.493 29.853 30.300 0.076 0.000 0.858 264 R HN 0.435 nan 8.270 nan 0.000 0.439 265 T N 0.324 114.913 114.554 0.057 0.000 2.821 265 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 265 T C 1.767 176.495 174.700 0.046 0.000 1.046 265 T CA 1.246 63.371 62.100 0.042 0.000 1.139 265 T CB -0.241 68.638 68.868 0.020 0.000 0.871 265 T HN 0.478 nan 8.240 nan 0.000 0.454 266 A N 0.464 123.312 122.820 0.047 0.000 1.930 266 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 266 A C 2.680 180.288 177.584 0.041 0.000 1.175 266 A CA 1.333 53.386 52.037 0.027 0.000 0.627 266 A CB -1.245 17.761 19.000 0.011 0.000 0.815 266 A HN 0.618 nan 8.150 nan 0.000 0.443 267 C N -0.954 118.405 119.300 0.098 0.000 2.453 267 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 267 C C 2.704 177.774 174.990 0.134 0.000 1.262 267 C CA 1.143 60.264 59.018 0.170 0.000 1.718 267 C CB -0.875 27.028 27.740 0.272 0.000 2.031 267 C HN 0.693 nan 8.230 nan 0.000 0.480 268 E N 1.162 121.432 120.200 0.118 0.000 2.085 268 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 268 E C 2.330 178.964 176.600 0.057 0.000 0.994 268 E CA 1.279 57.743 56.400 0.107 0.000 0.801 268 E CB -0.367 29.397 29.700 0.106 0.000 0.743 268 E HN 0.613 nan 8.360 nan 0.000 0.453 269 R N -0.010 120.513 120.500 0.038 0.000 2.075 269 R HA -0.079 4.260 4.340 -0.000 0.000 0.232 269 R C 2.318 178.608 176.300 -0.018 0.000 1.126 269 R CA 1.412 57.516 56.100 0.008 0.000 0.963 269 R CB -0.287 30.016 30.300 0.004 0.000 0.858 269 R HN 0.142 nan 8.270 nan 0.000 0.435 270 A N 1.376 124.188 122.820 -0.012 0.000 1.902 270 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 270 A C 2.084 179.599 177.584 -0.115 0.000 1.181 270 A CA 1.651 53.666 52.037 -0.037 0.000 0.623 270 A CB -0.551 18.455 19.000 0.010 0.000 0.818 270 A HN 0.425 nan 8.150 nan 0.000 0.443 271 K N -0.288 120.028 120.400 -0.141 0.000 2.032 271 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 271 K C 2.262 178.708 176.600 -0.256 0.000 1.048 271 K CA 1.604 57.679 56.287 -0.353 0.000 0.927 271 K CB -0.218 32.191 32.500 -0.152 0.000 0.712 271 K HN 0.466 nan 8.250 nan 0.000 0.441 272 R N -0.228 120.208 120.500 -0.108 0.000 2.081 272 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 272 R C 2.397 178.647 176.300 -0.084 0.000 1.131 272 R CA 1.893 57.950 56.100 -0.072 0.000 0.960 272 R CB -0.550 29.726 30.300 -0.039 0.000 0.856 272 R HN 0.265 nan 8.270 nan 0.000 0.436 273 T N 1.856 116.359 114.554 -0.084 0.000 2.759 273 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 273 T C 1.755 176.405 174.700 -0.083 0.000 1.042 273 T CA 1.046 63.104 62.100 -0.070 0.000 1.140 273 T CB -0.133 68.701 68.868 -0.058 0.000 0.864 273 T HN 0.162 nan 8.240 nan 0.000 0.455 274 L N 0.898 122.038 121.223 -0.138 0.000 2.456 274 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 274 L C 2.399 179.213 176.870 -0.093 0.000 1.148 274 L CA 0.531 55.287 54.840 -0.139 0.000 0.825 274 L CB -0.354 41.538 42.059 -0.278 0.000 0.937 274 L HN 0.202 nan 8.230 nan 0.000 0.450 275 S N -1.490 114.158 115.700 -0.086 0.000 2.527 275 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 275 S C 1.896 176.479 174.600 -0.029 0.000 0.985 275 S CA 0.673 58.847 58.200 -0.044 0.000 0.921 275 S CB 0.270 63.448 63.200 -0.037 0.000 0.772 275 S HN 0.366 nan 8.310 nan 0.000 0.529 276 S N 0.069 115.750 115.700 -0.032 0.000 2.575 276 S HA 0.310 4.780 4.470 -0.000 0.000 0.230 276 S C 0.539 175.129 174.600 -0.018 0.000 1.062 276 S CA -0.359 57.828 58.200 -0.022 0.000 0.913 276 S CB 0.650 63.836 63.200 -0.023 0.000 0.837 276 S HN 0.254 nan 8.310 nan 0.000 0.487 277 S N 1.072 116.758 115.700 -0.022 0.000 2.677 277 S HA 0.395 4.865 4.470 -0.000 0.000 0.304 277 S C 0.805 175.400 174.600 -0.009 0.000 1.108 277 S CA -0.546 57.645 58.200 -0.015 0.000 0.944 277 S CB 1.631 64.820 63.200 -0.018 0.000 1.127 277 S HN 0.417 nan 8.310 nan 0.000 0.511 278 T N -1.228 113.327 114.554 0.001 0.000 3.107 278 T HA 0.168 4.518 4.350 -0.000 0.000 0.249 278 T C 0.166 174.877 174.700 0.019 0.000 1.096 278 T CA -0.100 62.008 62.100 0.014 0.000 1.012 278 T CB -0.275 68.603 68.868 0.017 0.000 0.977 278 T HN 0.607 nan 8.240 nan 0.000 0.527 279 Q N 0.295 120.100 119.800 0.008 0.000 2.482 279 Q HA 0.744 5.084 4.340 -0.000 0.000 0.286 279 Q C -2.085 173.915 176.000 -0.000 0.000 1.007 279 Q CA -1.239 54.574 55.803 0.015 0.000 0.801 279 Q CB 1.634 30.383 28.738 0.018 0.000 1.455 279 Q HN 0.256 nan 8.270 nan 0.000 0.398 280 A N 0.824 123.649 122.820 0.008 0.000 2.547 280 A HA 0.716 5.036 4.320 -0.000 0.000 0.297 280 A C -1.155 176.422 177.584 -0.012 0.000 1.056 280 A CA -0.556 51.474 52.037 -0.011 0.000 0.688 280 A CB 1.914 20.900 19.000 -0.023 0.000 1.282 280 A HN 0.601 nan 8.150 nan 0.000 0.400 281 S N 1.204 116.880 115.700 -0.040 0.000 2.508 281 S HA 0.641 5.111 4.470 -0.000 0.000 0.284 281 S C -0.342 174.198 174.600 -0.100 0.000 1.192 281 S CA -0.260 57.899 58.200 -0.068 0.000 1.070 281 S CB 0.600 63.753 63.200 -0.078 0.000 1.004 281 S HN 0.500 nan 8.310 nan 0.000 0.493 282 I N 2.939 123.413 120.570 -0.159 0.000 2.389 282 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 282 I C -0.313 175.710 176.117 -0.156 0.000 0.999 282 I CA -0.244 60.934 61.300 -0.202 0.000 1.129 282 I CB 1.458 39.217 38.000 -0.402 0.000 1.288 282 I HN 0.581 nan 8.210 nan 0.000 0.444 283 E N 7.829 127.998 120.200 -0.051 0.000 2.325 283 E HA 0.482 4.832 4.350 -0.000 0.000 0.248 283 E C -1.048 175.667 176.600 0.192 0.000 0.912 283 E CA -0.348 56.115 56.400 0.105 0.000 0.782 283 E CB 2.184 31.788 29.700 -0.160 0.000 1.264 283 E HN 0.468 nan 8.360 nan 0.000 0.417 284 I N 2.517 123.260 120.570 0.288 0.000 2.382 284 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 284 I C -0.382 175.877 176.117 0.236 0.000 1.007 284 I CA -0.935 60.500 61.300 0.226 0.000 1.142 284 I CB 1.163 39.288 38.000 0.207 0.000 1.289 284 I HN 0.284 nan 8.210 nan 0.000 0.453 285 D N 4.924 125.449 120.400 0.207 0.000 2.390 285 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 285 D C 0.433 176.786 176.300 0.089 0.000 1.144 285 D CA 0.407 54.500 54.000 0.154 0.000 0.880 285 D CB 1.102 41.990 40.800 0.147 0.000 1.182 285 D HN 0.513 nan 8.370 nan 0.000 0.451 286 S N 1.023 116.756 115.700 0.055 0.000 3.405 286 S HA -0.219 4.251 4.470 -0.000 0.000 0.373 286 S C 1.089 175.717 174.600 0.047 0.000 0.939 286 S CA -0.119 58.104 58.200 0.038 0.000 1.295 286 S CB -0.849 62.363 63.200 0.021 0.000 0.919 286 S HN 0.505 nan 8.310 nan 0.000 0.535 287 L N 0.479 121.745 121.223 0.072 0.000 2.093 287 L HA 0.286 4.626 4.340 -0.000 0.000 0.208 287 L C 0.389 177.273 176.870 0.024 0.000 1.085 287 L CA 1.840 56.697 54.840 0.028 0.000 0.755 287 L CB 0.034 42.086 42.059 -0.012 0.000 0.904 287 L HN 0.672 nan 8.230 nan 0.000 0.435 288 Y N -0.110 120.115 120.300 -0.125 0.000 2.358 288 Y HA 0.295 4.845 4.550 -0.000 0.000 0.324 288 Y C -0.175 175.717 175.900 -0.012 0.000 1.123 288 Y CA -1.264 56.765 58.100 -0.118 0.000 1.067 288 Y CB 0.733 39.021 38.460 -0.286 0.000 1.230 288 Y HN 0.317 nan 8.280 nan 0.000 0.429 289 E N 3.885 123.902 120.200 -0.303 0.000 2.360 289 E HA -0.260 4.090 4.350 -0.000 0.000 0.238 289 E C 1.016 177.574 176.600 -0.071 0.000 1.186 289 E CA 1.033 57.304 56.400 -0.215 0.000 0.719 289 E CB -1.303 28.270 29.700 -0.212 0.000 1.236 289 E HN 1.323 nan 8.360 nan 0.000 0.386 290 G N -0.206 108.566 108.800 -0.047 0.000 2.155 290 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 290 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 290 G C 0.298 175.190 174.900 -0.014 0.000 0.983 290 G CA 0.481 45.568 45.100 -0.022 0.000 0.676 290 G HN 0.453 nan 8.290 nan 0.000 0.528 291 I N 1.526 122.104 120.570 0.013 0.000 2.325 291 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 291 I C -0.178 175.950 176.117 0.019 0.000 1.019 291 I CA -0.803 60.478 61.300 -0.032 0.000 1.302 291 I CB 0.811 38.757 38.000 -0.091 0.000 1.401 291 I HN -0.045 nan 8.210 nan 0.000 0.485 292 D N 5.772 126.120 120.400 -0.087 0.000 2.341 292 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 292 D C -0.727 175.535 176.300 -0.064 0.000 1.106 292 D CA 0.198 54.087 54.000 -0.184 0.000 0.905 292 D CB 1.628 42.078 40.800 -0.583 0.000 1.202 292 D HN 0.199 nan 8.370 nan 0.000 0.426 293 F N 3.454 123.313 119.950 -0.153 0.000 2.443 293 F HA 0.227 4.754 4.527 -0.000 0.000 0.369 293 F C -1.571 174.299 175.800 0.118 0.000 1.090 293 F CA -0.996 57.041 58.000 0.062 0.000 1.129 293 F CB 0.076 39.221 39.000 0.241 0.000 1.367 293 F HN 0.079 nan 8.300 nan 0.000 0.465 294 Y N 3.322 123.577 120.300 -0.074 0.000 2.331 294 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 294 Y C 0.649 176.351 175.900 -0.329 0.000 0.992 294 Y CA -1.130 56.852 58.100 -0.196 0.000 1.121 294 Y CB 1.526 39.950 38.460 -0.059 0.000 1.184 294 Y HN 0.547 nan 8.280 nan 0.000 0.469 295 T N 0.935 115.331 114.554 -0.264 0.000 2.648 295 T HA 0.764 5.114 4.350 -0.000 0.000 0.304 295 T C -1.257 173.354 174.700 -0.148 0.000 1.312 295 T CA -0.300 61.654 62.100 -0.243 0.000 1.023 295 T CB 0.968 69.555 68.868 -0.468 0.000 1.612 295 T HN 0.680 nan 8.240 nan 0.000 0.487 296 S N 0.150 115.847 115.700 -0.006 0.000 2.615 296 S HA 0.826 5.296 4.470 -0.000 0.000 0.269 296 S C -1.586 173.159 174.600 0.241 0.000 1.161 296 S CA -0.825 57.413 58.200 0.062 0.000 0.817 296 S CB 1.421 64.645 63.200 0.040 0.000 1.131 296 S HN 1.014 nan 8.310 nan 0.000 0.467 297 I N 1.429 122.135 120.570 0.226 0.000 2.752 297 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 297 I C -0.643 175.559 176.117 0.142 0.000 1.219 297 I CA -0.421 61.036 61.300 0.262 0.000 1.030 297 I CB 2.345 40.590 38.000 0.408 0.000 1.259 297 I HN 1.090 nan 8.210 nan 0.000 0.423 298 T N 2.660 117.282 114.554 0.114 0.000 2.934 298 T HA 0.359 4.709 4.350 -0.000 0.000 0.283 298 T C 1.005 175.771 174.700 0.110 0.000 1.005 298 T CA -0.564 61.586 62.100 0.084 0.000 1.041 298 T CB 1.803 70.709 68.868 0.063 0.000 1.042 298 T HN 0.816 nan 8.240 nan 0.000 0.505 299 R N 0.703 121.261 120.500 0.097 0.000 2.081 299 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 299 R C 2.431 178.835 176.300 0.174 0.000 1.131 299 R CA 1.576 57.766 56.100 0.150 0.000 0.960 299 R CB -1.021 29.337 30.300 0.097 0.000 0.856 299 R HN 0.830 nan 8.270 nan 0.000 0.436 300 A N 1.053 123.930 122.820 0.095 0.000 1.908 300 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 300 A C 2.177 179.777 177.584 0.026 0.000 1.181 300 A CA 1.690 53.761 52.037 0.056 0.000 0.627 300 A CB -0.538 18.481 19.000 0.032 0.000 0.818 300 A HN 0.346 nan 8.150 nan 0.000 0.445 301 R N -0.953 119.563 120.500 0.026 0.000 2.073 301 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 301 R C 1.804 178.059 176.300 -0.075 0.000 1.134 301 R CA 1.952 58.023 56.100 -0.048 0.000 0.952 301 R CB -0.968 29.303 30.300 -0.050 0.000 0.850 301 R HN 0.497 nan 8.270 nan 0.000 0.433 302 F N 1.432 121.318 119.950 -0.106 0.000 2.161 302 F HA -0.124 4.402 4.527 -0.000 0.000 0.300 302 F C 1.612 177.342 175.800 -0.115 0.000 1.089 302 F CA 1.935 59.879 58.000 -0.093 0.000 1.282 302 F CB -0.146 38.857 39.000 0.005 0.000 1.010 302 F HN 0.165 nan 8.300 nan 0.000 0.485 303 E N -0.140 119.975 120.200 -0.140 0.000 2.072 303 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 303 E C 2.157 178.554 176.600 -0.337 0.000 0.985 303 E CA 1.246 57.526 56.400 -0.200 0.000 0.801 303 E CB -0.297 29.435 29.700 0.054 0.000 0.750 303 E HN 0.593 nan 8.360 nan 0.000 0.452 304 E N 0.929 120.990 120.200 -0.232 0.000 2.072 304 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 304 E C 2.071 178.490 176.600 -0.302 0.000 0.985 304 E CA 0.590 56.858 56.400 -0.220 0.000 0.801 304 E CB 0.024 29.637 29.700 -0.144 0.000 0.750 304 E HN 0.199 nan 8.360 nan 0.000 0.452 305 L N 0.434 121.443 121.223 -0.356 0.000 2.187 305 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 305 L C 1.139 177.745 176.870 -0.439 0.000 1.100 305 L CA 1.189 55.816 54.840 -0.354 0.000 0.765 305 L CB -0.211 41.636 42.059 -0.354 0.000 0.904 305 L HN 0.154 nan 8.230 nan 0.000 0.437 306 N N -1.439 116.827 118.700 -0.725 0.000 2.177 306 N HA 0.201 4.941 4.740 -0.000 0.000 0.218 306 N C 1.547 176.456 175.510 -1.002 0.000 1.182 306 N CA 0.486 52.941 53.050 -0.991 0.000 0.882 306 N CB 0.478 37.898 38.487 -1.779 0.000 1.052 306 N HN 0.108 nan 8.380 nan 0.000 0.519 307 A N 2.037 124.488 122.820 -0.616 0.000 1.894 307 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 307 A C 1.920 179.380 177.584 -0.208 0.000 1.237 307 A CA 2.385 54.221 52.037 -0.335 0.000 0.660 307 A CB -0.733 18.150 19.000 -0.194 0.000 0.835 307 A HN 0.541 nan 8.150 nan 0.000 0.461 308 D N 0.146 120.439 120.400 -0.179 0.000 2.117 308 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 308 D C 1.959 178.227 176.300 -0.054 0.000 0.987 308 D CA 1.616 55.562 54.000 -0.090 0.000 0.829 308 D CB -0.773 39.982 40.800 -0.075 0.000 0.961 308 D HN 0.523 nan 8.370 nan 0.000 0.460 309 L N -0.829 120.338 121.223 -0.093 0.000 2.056 309 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 309 L C 2.775 179.738 176.870 0.155 0.000 1.078 309 L CA 0.793 55.660 54.840 0.045 0.000 0.749 309 L CB -0.472 41.674 42.059 0.144 0.000 0.901 309 L HN -0.096 nan 8.230 nan 0.000 0.433 310 F N 0.436 120.309 119.950 -0.129 0.000 2.051 310 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 310 F C 2.826 178.572 175.800 -0.089 0.000 1.122 310 F CA 1.325 59.226 58.000 -0.165 0.000 1.201 310 F CB -1.068 37.788 39.000 -0.241 0.000 0.978 310 F HN 0.009 nan 8.300 nan 0.000 0.472 311 R N 0.326 120.908 120.500 0.137 0.000 2.127 311 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 311 R C 2.347 178.676 176.300 0.048 0.000 1.134 311 R CA 1.277 57.417 56.100 0.067 0.000 0.975 311 R CB -0.763 29.559 30.300 0.038 0.000 0.865 311 R HN 0.341 nan 8.270 nan 0.000 0.447 312 G N -0.592 108.238 108.800 0.050 0.000 2.471 312 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 312 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 312 G C 1.346 176.277 174.900 0.052 0.000 1.125 312 G CA 1.080 46.208 45.100 0.046 0.000 0.775 312 G HN 0.546 nan 8.290 nan 0.000 0.548 313 T N -0.521 114.038 114.554 0.009 0.000 3.007 313 T HA 0.055 4.404 4.350 -0.000 0.000 0.270 313 T C 2.264 177.084 174.700 0.200 0.000 1.107 313 T CA 0.620 62.690 62.100 -0.051 0.000 1.118 313 T CB -0.200 68.521 68.868 -0.246 0.000 0.889 313 T HN 0.236 nan 8.240 nan 0.000 0.506 314 L N 0.555 121.816 121.223 0.063 0.000 2.217 314 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 314 L C 2.494 179.290 176.870 -0.123 0.000 1.107 314 L CA 0.898 55.666 54.840 -0.119 0.000 0.783 314 L CB -0.525 41.396 42.059 -0.231 0.000 0.919 314 L HN 0.179 nan 8.230 nan 0.000 0.442 315 D N 0.524 120.927 120.400 0.005 0.000 2.084 315 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 315 D C -0.364 175.960 176.300 0.041 0.000 0.990 315 D CA 1.385 55.398 54.000 0.021 0.000 0.826 315 D CB -1.364 39.464 40.800 0.047 0.000 0.971 315 D HN 0.228 nan 8.370 nan 0.000 0.453 316 P HA -0.073 nan 4.420 nan 0.000 0.218 316 P C 1.726 179.049 177.300 0.040 0.000 1.149 316 P CA 0.574 63.714 63.100 0.067 0.000 0.817 316 P CB 0.180 31.933 31.700 0.089 0.000 0.785 317 V N 0.236 120.190 119.914 0.067 0.000 2.295 317 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 317 V C 2.238 178.341 176.094 0.015 0.000 1.049 317 V CA 1.851 64.181 62.300 0.049 0.000 1.024 317 V CB -1.136 30.654 31.823 -0.054 0.000 0.648 317 V HN 0.201 nan 8.190 nan 0.000 0.447 318 E N 0.079 120.245 120.200 -0.057 0.000 2.077 318 E HA -0.279 4.070 4.350 -0.000 0.000 0.193 318 E C 2.275 178.918 176.600 0.071 0.000 0.989 318 E CA 1.411 57.849 56.400 0.064 0.000 0.800 318 E CB -0.185 29.556 29.700 0.069 0.000 0.746 318 E HN 0.526 nan 8.360 nan 0.000 0.452 319 K N 0.870 121.296 120.400 0.044 0.000 2.057 319 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 319 K C 2.178 178.804 176.600 0.044 0.000 1.049 319 K CA 1.165 57.475 56.287 0.039 0.000 0.931 319 K CB -0.109 32.405 32.500 0.023 0.000 0.714 319 K HN 0.080 nan 8.250 nan 0.000 0.440 320 A N 1.338 124.186 122.820 0.046 0.000 1.883 320 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 320 A C 2.128 179.762 177.584 0.083 0.000 1.186 320 A CA 1.443 53.513 52.037 0.055 0.000 0.624 320 A CB -0.692 18.342 19.000 0.056 0.000 0.822 320 A HN 0.324 nan 8.150 nan 0.000 0.444 321 L N -1.177 120.114 121.223 0.114 0.000 2.012 321 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 321 L C 2.807 179.732 176.870 0.090 0.000 1.073 321 L CA 1.944 56.861 54.840 0.128 0.000 0.748 321 L CB -0.475 41.684 42.059 0.166 0.000 0.891 321 L HN 0.486 nan 8.230 nan 0.000 0.431 322 R N 0.267 120.813 120.500 0.077 0.000 2.080 322 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 322 R C 1.894 178.223 176.300 0.048 0.000 1.137 322 R CA 2.133 58.267 56.100 0.057 0.000 0.943 322 R CB -0.202 30.128 30.300 0.050 0.000 0.846 322 R HN 0.300 nan 8.270 nan 0.000 0.431 323 D N -0.017 120.410 120.400 0.046 0.000 2.218 323 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 323 D C 1.438 177.764 176.300 0.043 0.000 0.976 323 D CA 1.386 55.409 54.000 0.039 0.000 0.853 323 D CB -0.083 40.736 40.800 0.033 0.000 0.939 323 D HN 0.445 nan 8.370 nan 0.000 0.481 324 A N 0.261 123.113 122.820 0.053 0.000 2.169 324 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 324 A C 0.677 178.292 177.584 0.051 0.000 1.153 324 A CA 0.232 52.303 52.037 0.056 0.000 0.756 324 A CB 0.020 19.062 19.000 0.070 0.000 0.813 324 A HN -0.038 nan 8.150 nan 0.000 0.471 325 K N -1.293 119.137 120.400 0.050 0.000 3.161 325 K HA -0.143 4.176 4.320 -0.000 0.000 0.270 325 K C -0.799 175.829 176.600 0.048 0.000 1.115 325 K CA 0.772 57.085 56.287 0.043 0.000 0.789 325 K CB -2.357 30.163 32.500 0.034 0.000 1.256 325 K HN 0.559 nan 8.250 nan 0.000 0.492 326 L N -0.538 120.722 121.223 0.062 0.000 2.371 326 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 326 L C 0.185 177.100 176.870 0.076 0.000 1.006 326 L CA -1.131 53.751 54.840 0.070 0.000 0.818 326 L CB 2.046 44.158 42.059 0.089 0.000 1.354 326 L HN 0.002 nan 8.230 nan 0.000 0.415 327 D N -0.284 120.156 120.400 0.067 0.000 2.332 327 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 327 D C 0.755 177.105 176.300 0.084 0.000 1.050 327 D CA -0.446 53.583 54.000 0.049 0.000 0.970 327 D CB 1.472 42.285 40.800 0.022 0.000 1.141 327 D HN 0.381 nan 8.370 nan 0.000 0.485 328 K N -0.057 120.363 120.400 0.033 0.000 2.059 328 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 328 K C 1.957 178.681 176.600 0.207 0.000 1.050 328 K CA 1.754 58.093 56.287 0.087 0.000 0.927 328 K CB -0.303 32.050 32.500 -0.244 0.000 0.714 328 K HN 0.493 nan 8.250 nan 0.000 0.447 329 S N 1.234 116.986 115.700 0.086 0.000 2.440 329 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 329 S C 1.718 176.368 174.600 0.083 0.000 1.010 329 S CA 1.067 59.312 58.200 0.074 0.000 0.972 329 S CB -0.273 62.943 63.200 0.027 0.000 0.774 329 S HN 0.348 nan 8.310 nan 0.000 0.501 330 Q N 0.140 119.999 119.800 0.099 0.000 2.444 330 Q HA 0.246 4.586 4.340 -0.000 0.000 0.206 330 Q C -0.295 175.772 176.000 0.111 0.000 0.948 330 Q CA 0.086 55.945 55.803 0.093 0.000 0.946 330 Q CB 0.047 28.832 28.738 0.079 0.000 1.027 330 Q HN 0.499 nan 8.270 nan 0.000 0.513 331 I N 0.929 121.580 120.570 0.136 0.000 2.322 331 I HA -0.008 4.162 4.170 -0.000 0.000 0.292 331 I C 1.036 177.181 176.117 0.047 0.000 1.060 331 I CA 0.334 61.693 61.300 0.099 0.000 1.309 331 I CB 0.586 38.643 38.000 0.095 0.000 1.415 331 I HN 0.144 nan 8.210 nan 0.000 0.492 332 H N 4.852 123.903 119.070 -0.032 0.000 2.436 332 H HA 0.043 4.599 4.556 0.000 0.000 0.294 332 H C -0.434 174.842 175.328 -0.087 0.000 1.048 332 H CA 1.162 57.181 56.048 -0.048 0.000 1.353 332 H CB 0.554 30.293 29.762 -0.038 0.000 1.414 332 H HN 0.640 nan 8.280 nan 0.000 0.536 333 D N -0.932 119.471 120.400 0.006 0.000 2.859 333 D HA 0.344 4.984 4.640 -0.000 0.000 0.223 333 D C -1.154 175.043 176.300 -0.172 0.000 1.218 333 D CA -0.428 53.516 54.000 -0.094 0.000 0.850 333 D CB 2.539 43.320 40.800 -0.031 0.000 1.656 333 D HN 0.050 nan 8.370 nan 0.000 0.484 334 I N 1.610 122.030 120.570 -0.250 0.000 2.389 334 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 334 I C -0.868 175.114 176.117 -0.225 0.000 0.999 334 I CA -0.988 60.149 61.300 -0.272 0.000 1.129 334 I CB 1.676 39.430 38.000 -0.411 0.000 1.288 334 I HN 0.041 nan 8.210 nan 0.000 0.444 335 V N 7.154 126.982 119.914 -0.143 0.000 2.417 335 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 335 V C 0.114 176.211 176.094 0.004 0.000 1.024 335 V CA -0.619 61.589 62.300 -0.154 0.000 0.861 335 V CB 1.851 33.612 31.823 -0.104 0.000 0.985 335 V HN 0.493 nan 8.190 nan 0.000 0.436 336 L N 5.688 126.916 121.223 0.009 0.000 2.281 336 L HA 0.596 4.936 4.340 -0.000 0.000 0.285 336 L C -0.512 176.453 176.870 0.157 0.000 1.074 336 L CA -0.264 54.649 54.840 0.121 0.000 0.817 336 L CB 1.425 43.526 42.059 0.070 0.000 1.168 336 L HN 0.394 nan 8.230 nan 0.000 0.434 337 V N 1.584 121.614 119.914 0.194 0.000 2.962 337 V HA 0.891 5.011 4.120 -0.000 0.000 0.313 337 V C 0.155 176.341 176.094 0.152 0.000 1.099 337 V CA -0.565 61.823 62.300 0.147 0.000 0.971 337 V CB 1.836 33.727 31.823 0.113 0.000 1.028 337 V HN 0.966 nan 8.190 nan 0.000 0.430 338 G N 2.083 110.952 108.800 0.115 0.000 2.895 338 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 338 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 338 G C 0.682 175.648 174.900 0.110 0.000 1.108 338 G CA -0.071 45.098 45.100 0.115 0.000 0.761 338 G HN 1.474 nan 8.290 nan 0.000 0.611 339 G N 0.445 109.295 108.800 0.082 0.000 2.450 339 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.220 339 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.220 339 G C 2.031 176.993 174.900 0.104 0.000 1.130 339 G CA 1.994 47.129 45.100 0.058 0.000 0.760 339 G HN 1.409 nan 8.290 nan 0.000 0.557 340 S N 0.417 116.215 115.700 0.163 0.000 2.474 340 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 340 S C 2.505 177.205 174.600 0.167 0.000 0.997 340 S CA 1.553 59.891 58.200 0.230 0.000 0.949 340 S CB -0.337 63.078 63.200 0.358 0.000 0.766 340 S HN 0.722 nan 8.310 nan 0.000 0.517 341 T N 0.175 114.826 114.554 0.162 0.000 3.163 341 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 341 T C 1.387 176.118 174.700 0.051 0.000 1.156 341 T CA 0.347 62.532 62.100 0.142 0.000 1.072 341 T CB -0.243 68.752 68.868 0.212 0.000 0.937 341 T HN 0.318 nan 8.240 nan 0.000 0.528 342 R N 0.376 120.904 120.500 0.046 0.000 2.276 342 R HA 0.312 4.651 4.340 -0.000 0.000 0.203 342 R C 0.426 176.720 176.300 -0.010 0.000 1.017 342 R CA 0.135 56.244 56.100 0.015 0.000 1.010 342 R CB -0.323 29.987 30.300 0.017 0.000 0.900 342 R HN 0.457 nan 8.270 nan 0.000 0.469 343 I N 2.655 123.212 120.570 -0.022 0.000 2.587 343 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 343 I C -1.517 174.534 176.117 -0.109 0.000 1.134 343 I CA -1.529 59.734 61.300 -0.062 0.000 1.410 343 I CB 0.887 38.791 38.000 -0.159 0.000 1.392 343 I HN -0.185 nan 8.210 nan 0.000 0.545 344 P HA -0.210 nan 4.420 nan 0.000 0.216 344 P C 1.507 178.749 177.300 -0.097 0.000 1.153 344 P CA 1.142 64.206 63.100 -0.061 0.000 0.858 344 P CB 0.196 31.884 31.700 -0.020 0.000 0.789 345 K N -0.377 119.949 120.400 -0.124 0.000 2.147 345 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 345 K C 1.885 178.337 176.600 -0.247 0.000 1.049 345 K CA 1.258 57.458 56.287 -0.144 0.000 0.936 345 K CB -0.976 31.477 32.500 -0.078 0.000 0.722 345 K HN -0.020 nan 8.250 nan 0.000 0.446 346 I N 1.045 121.378 120.570 -0.395 0.000 2.252 346 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 346 I C 2.102 178.073 176.117 -0.243 0.000 1.102 346 I CA 1.430 62.518 61.300 -0.353 0.000 1.385 346 I CB -1.040 36.756 38.000 -0.340 0.000 1.064 346 I HN 0.362 nan 8.210 nan 0.000 0.414 347 Q N 0.424 120.110 119.800 -0.191 0.000 2.124 347 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 347 Q C 2.243 178.173 176.000 -0.116 0.000 0.977 347 Q CA 1.475 57.184 55.803 -0.156 0.000 0.850 347 Q CB -0.141 28.534 28.738 -0.105 0.000 0.901 347 Q HN 0.437 nan 8.270 nan 0.000 0.429 348 K N 1.085 121.430 120.400 -0.092 0.000 2.002 348 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 348 K C 2.060 178.640 176.600 -0.033 0.000 1.048 348 K CA 0.942 57.199 56.287 -0.050 0.000 0.930 348 K CB -0.097 32.380 32.500 -0.037 0.000 0.714 348 K HN 0.122 nan 8.250 nan 0.000 0.438 349 L N 0.857 122.048 121.223 -0.053 0.000 2.013 349 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 349 L C 2.564 179.443 176.870 0.016 0.000 1.073 349 L CA 0.865 55.694 54.840 -0.017 0.000 0.753 349 L CB -0.483 41.552 42.059 -0.039 0.000 0.890 349 L HN 0.276 nan 8.230 nan 0.000 0.432 350 L N -0.475 120.704 121.223 -0.073 0.000 2.056 350 L HA -0.229 4.110 4.340 -0.000 0.000 0.207 350 L C 2.554 179.534 176.870 0.184 0.000 1.078 350 L CA 1.714 56.542 54.840 -0.019 0.000 0.749 350 L CB -0.564 41.282 42.059 -0.354 0.000 0.901 350 L HN 0.254 nan 8.230 nan 0.000 0.433 351 Q N -0.943 118.898 119.800 0.068 0.000 2.079 351 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 351 Q C 1.760 177.830 176.000 0.116 0.000 0.974 351 Q CA 1.914 57.772 55.803 0.091 0.000 0.840 351 Q CB 0.011 28.756 28.738 0.011 0.000 0.898 351 Q HN 0.513 nan 8.270 nan 0.000 0.430 352 D N -0.188 120.260 120.400 0.080 0.000 2.104 352 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 352 D C 1.473 177.808 176.300 0.058 0.000 0.994 352 D CA 0.899 54.932 54.000 0.055 0.000 0.830 352 D CB -0.373 40.453 40.800 0.044 0.000 0.959 352 D HN 0.257 nan 8.370 nan 0.000 0.452 353 F N 0.156 120.085 119.950 -0.036 0.000 2.161 353 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 353 F C 1.495 177.155 175.800 -0.232 0.000 1.089 353 F CA 1.101 59.020 58.000 -0.135 0.000 1.282 353 F CB -0.204 38.700 39.000 -0.160 0.000 1.010 353 F HN -0.155 nan 8.300 nan 0.000 0.485 354 F N 1.492 121.453 119.950 0.018 0.000 2.663 354 F HA 0.183 4.710 4.527 -0.000 0.000 0.299 354 F C 0.566 176.310 175.800 -0.093 0.000 1.143 354 F CA -0.150 57.812 58.000 -0.063 0.000 1.387 354 F CB -0.905 38.114 39.000 0.031 0.000 1.019 354 F HN -0.038 nan 8.300 nan 0.000 0.523 355 N N 0.844 119.539 118.700 -0.008 0.000 2.725 355 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 355 N C 1.286 176.803 175.510 0.011 0.000 1.031 355 N CA 1.042 54.079 53.050 -0.022 0.000 0.720 355 N CB -1.414 37.037 38.487 -0.059 0.000 0.930 355 N HN 0.634 nan 8.380 nan 0.000 0.543 356 G N -0.899 107.919 108.800 0.031 0.000 2.176 356 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.253 356 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.253 356 G C 0.081 174.985 174.900 0.007 0.000 0.979 356 G CA 0.691 45.799 45.100 0.013 0.000 0.641 356 G HN 0.699 nan 8.290 nan 0.000 0.530 357 K N 1.178 121.596 120.400 0.029 0.000 2.489 357 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 357 K C 0.458 177.025 176.600 -0.055 0.000 1.000 357 K CA -0.034 56.243 56.287 -0.018 0.000 1.012 357 K CB 0.324 32.815 32.500 -0.016 0.000 0.903 357 K HN 0.189 nan 8.250 nan 0.000 0.485 358 E N 3.275 123.427 120.200 -0.079 0.000 2.398 358 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 358 E C -0.208 176.315 176.600 -0.129 0.000 1.046 358 E CA -0.006 56.342 56.400 -0.087 0.000 0.908 358 E CB 0.569 30.222 29.700 -0.078 0.000 0.963 358 E HN 0.436 nan 8.360 nan 0.000 0.431 359 L N 2.189 123.338 121.223 -0.123 0.000 2.325 359 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 359 L C 0.629 177.396 176.870 -0.171 0.000 1.023 359 L CA -0.642 54.103 54.840 -0.159 0.000 0.811 359 L CB 0.951 42.929 42.059 -0.136 0.000 1.249 359 L HN 0.177 nan 8.230 nan 0.000 0.431 360 N N 3.568 122.107 118.700 -0.268 0.000 2.402 360 N HA 0.092 4.832 4.740 -0.000 0.000 0.252 360 N C -0.010 175.345 175.510 -0.259 0.000 1.118 360 N CA -0.016 52.782 53.050 -0.419 0.000 0.945 360 N CB 0.811 38.737 38.487 -0.934 0.000 1.147 360 N HN 0.634 nan 8.380 nan 0.000 0.495 361 K N -0.718 119.660 120.400 -0.036 0.000 2.609 361 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 361 K C 0.698 177.371 176.600 0.121 0.000 1.144 361 K CA -0.304 56.025 56.287 0.069 0.000 1.084 361 K CB 0.047 32.551 32.500 0.007 0.000 0.877 361 K HN 0.204 nan 8.250 nan 0.000 0.540 362 S N 0.565 116.377 115.700 0.187 0.000 2.453 362 S HA 0.106 4.576 4.470 -0.000 0.000 0.231 362 S C 0.916 175.543 174.600 0.044 0.000 1.005 362 S CA -0.010 58.255 58.200 0.109 0.000 0.949 362 S CB -0.503 62.766 63.200 0.115 0.000 0.774 362 S HN 0.314 nan 8.310 nan 0.000 0.510 363 I N 2.939 123.524 120.570 0.024 0.000 2.331 363 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 363 I C -0.356 175.754 176.117 -0.011 0.000 0.998 363 I CA -0.778 60.445 61.300 -0.128 0.000 1.267 363 I CB 0.604 38.294 38.000 -0.516 0.000 1.386 363 I HN 0.003 nan 8.210 nan 0.000 0.476 364 N N 8.576 127.277 118.700 0.002 0.000 2.236 364 N HA -0.070 4.670 4.740 -0.000 0.000 0.274 364 N C -1.635 173.892 175.510 0.029 0.000 1.339 364 N CA -0.686 52.375 53.050 0.018 0.000 0.845 364 N CB 0.568 39.063 38.487 0.012 0.000 1.091 364 N HN 0.351 nan 8.380 nan 0.000 0.489 365 P HA -0.172 nan 4.420 nan 0.000 0.217 365 P C 0.613 177.948 177.300 0.059 0.000 1.151 365 P CA 1.268 64.412 63.100 0.073 0.000 0.849 365 P CB 0.169 31.921 31.700 0.085 0.000 0.787 366 D N -0.994 119.425 120.400 0.033 0.000 2.363 366 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 366 D C 1.107 177.420 176.300 0.022 0.000 1.020 366 D CA 0.747 54.759 54.000 0.020 0.000 0.892 366 D CB -0.635 40.146 40.800 -0.032 0.000 0.900 366 D HN 0.300 nan 8.370 nan 0.000 0.531 367 E N -0.338 119.881 120.200 0.031 0.000 2.514 367 E HA 0.293 4.643 4.350 -0.000 0.000 0.215 367 E C 1.861 178.507 176.600 0.078 0.000 0.946 367 E CA 0.253 56.683 56.400 0.050 0.000 1.038 367 E CB 0.496 30.231 29.700 0.058 0.000 1.069 367 E HN 0.236 nan 8.360 nan 0.000 0.503 368 A N 1.335 124.181 122.820 0.044 0.000 1.917 368 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 368 A C 2.413 180.026 177.584 0.048 0.000 1.182 368 A CA 1.430 53.473 52.037 0.009 0.000 0.633 368 A CB -0.740 18.284 19.000 0.039 0.000 0.819 368 A HN 0.110 nan 8.150 nan 0.000 0.448 369 V N -0.271 119.669 119.914 0.043 0.000 2.295 369 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 369 V C 3.069 179.182 176.094 0.032 0.000 1.049 369 V CA 2.033 64.345 62.300 0.021 0.000 1.024 369 V CB -1.336 30.485 31.823 -0.004 0.000 0.648 369 V HN 0.635 nan 8.190 nan 0.000 0.447 370 A N -1.075 121.772 122.820 0.044 0.000 1.902 370 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 370 A C 2.162 179.785 177.584 0.065 0.000 1.181 370 A CA 2.095 54.153 52.037 0.035 0.000 0.623 370 A CB -0.803 18.211 19.000 0.024 0.000 0.818 370 A HN 0.606 nan 8.150 nan 0.000 0.443 371 Y N 0.748 121.023 120.300 -0.042 0.000 2.097 371 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 371 Y C 2.572 178.442 175.900 -0.051 0.000 1.152 371 Y CA 1.668 59.741 58.100 -0.044 0.000 1.136 371 Y CB -0.904 37.512 38.460 -0.073 0.000 0.975 371 Y HN 0.235 nan 8.280 nan 0.000 0.498 372 G N -0.754 108.179 108.800 0.223 0.000 2.422 372 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 372 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 372 G C 1.822 176.726 174.900 0.007 0.000 1.146 372 G CA 0.959 46.118 45.100 0.098 0.000 0.769 372 G HN 0.614 nan 8.290 nan 0.000 0.547 373 A N 1.133 123.950 122.820 -0.004 0.000 1.933 373 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 373 A C 2.793 180.352 177.584 -0.041 0.000 1.175 373 A CA 2.166 54.181 52.037 -0.035 0.000 0.628 373 A CB -0.688 18.293 19.000 -0.031 0.000 0.814 373 A HN 0.729 nan 8.150 nan 0.000 0.444 374 A N -0.568 122.232 122.820 -0.033 0.000 1.898 374 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 374 A C 2.224 179.762 177.584 -0.077 0.000 1.181 374 A CA 1.714 53.730 52.037 -0.035 0.000 0.620 374 A CB -0.903 18.072 19.000 -0.042 0.000 0.819 374 A HN 0.369 nan 8.150 nan 0.000 0.442 375 V N -0.180 119.644 119.914 -0.150 0.000 2.295 375 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 375 V C 2.756 178.679 176.094 -0.285 0.000 1.049 375 V CA 2.378 64.446 62.300 -0.387 0.000 1.024 375 V CB -0.737 30.912 31.823 -0.290 0.000 0.648 375 V HN 0.676 nan 8.190 nan 0.000 0.447 376 Q N 0.349 120.058 119.800 -0.151 0.000 2.124 376 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 376 Q C 2.120 178.067 176.000 -0.088 0.000 0.977 376 Q CA 2.011 57.748 55.803 -0.109 0.000 0.850 376 Q CB -0.605 28.082 28.738 -0.085 0.000 0.901 376 Q HN 0.607 nan 8.270 nan 0.000 0.429 377 A N 0.086 122.863 122.820 -0.072 0.000 1.902 377 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 377 A C 2.260 179.825 177.584 -0.033 0.000 1.181 377 A CA 1.794 53.806 52.037 -0.041 0.000 0.623 377 A CB -1.086 17.899 19.000 -0.024 0.000 0.818 377 A HN 0.486 nan 8.150 nan 0.000 0.443 378 A N 0.017 122.809 122.820 -0.047 0.000 1.902 378 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 378 A C 2.121 179.684 177.584 -0.035 0.000 1.181 378 A CA 1.484 53.518 52.037 -0.006 0.000 0.623 378 A CB -0.606 18.416 19.000 0.037 0.000 0.818 378 A HN 0.492 nan 8.150 nan 0.000 0.443 379 I N -0.234 120.279 120.570 -0.095 0.000 2.163 379 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 379 I C 2.044 178.142 176.117 -0.032 0.000 1.085 379 I CA 1.257 62.516 61.300 -0.067 0.000 1.347 379 I CB -0.313 37.637 38.000 -0.083 0.000 1.044 379 I HN 0.272 nan 8.210 nan 0.000 0.408 380 L N -0.259 120.945 121.223 -0.032 0.000 2.551 380 L HA -0.023 4.317 4.340 -0.000 0.000 0.228 380 L C 1.247 178.111 176.870 -0.009 0.000 1.153 380 L CA 0.094 54.923 54.840 -0.019 0.000 0.851 380 L CB -0.455 41.591 42.059 -0.021 0.000 0.959 380 L HN 0.125 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.697 115.700 -0.006 0.000 2.498 381 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 381 S CA 0.000 58.202 58.200 0.002 0.000 1.107 381 S CB 0.000 63.205 63.200 0.009 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517