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 1qqm_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGAPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGATVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKAVGAER NVLIFSLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRAHAKDI 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 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.899 174.900 -0.002 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 P HA 0.633 nan 4.420 nan 0.000 0.272 5 P C -0.262 177.048 177.300 0.017 0.000 1.240 5 P CA 0.317 63.424 63.100 0.012 0.000 0.791 5 P CB 1.233 32.944 31.700 0.018 0.000 0.978 6 A N 0.640 123.471 122.820 0.019 0.000 2.279 6 A HA 0.583 4.902 4.320 -0.002 0.000 0.303 6 A C 0.219 177.814 177.584 0.017 0.000 1.108 6 A CA -0.504 51.540 52.037 0.012 0.000 0.830 6 A CB 0.721 19.723 19.000 0.002 0.000 1.106 6 A HN 0.511 nan 8.150 nan 0.000 0.493 7 V N -1.503 118.417 119.914 0.010 0.000 3.103 7 V HA 0.964 5.083 4.120 -0.002 0.000 0.318 7 V C 0.219 176.310 176.094 -0.006 0.000 1.114 7 V CA -0.240 62.064 62.300 0.007 0.000 1.020 7 V CB 1.555 33.383 31.823 0.009 0.000 1.085 7 V HN 1.391 nan 8.190 nan 0.000 0.446 8 G N 1.451 110.244 108.800 -0.011 0.000 2.478 8 G HA2 0.728 4.687 3.960 -0.002 0.000 0.317 8 G HA3 0.728 4.687 3.960 -0.002 0.000 0.317 8 G C -1.087 173.805 174.900 -0.014 0.000 1.259 8 G CA -0.665 44.425 45.100 -0.017 0.000 0.933 8 G HN 0.777 nan 8.290 nan 0.000 0.478 9 I N 1.806 122.368 120.570 -0.013 0.000 2.465 9 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 9 I C -1.118 174.993 176.117 -0.010 0.000 1.014 9 I CA -0.872 60.424 61.300 -0.008 0.000 1.093 9 I CB 2.533 40.530 38.000 -0.004 0.000 1.267 9 I HN 0.346 nan 8.210 nan 0.000 0.431 10 D N 7.027 127.427 120.400 -0.000 0.000 2.428 10 D HA 0.169 4.808 4.640 -0.002 0.000 0.221 10 D C -0.788 175.517 176.300 0.009 0.000 1.123 10 D CA -0.454 53.545 54.000 -0.003 0.000 0.869 10 D CB 1.172 41.980 40.800 0.014 0.000 1.032 10 D HN 0.238 nan 8.370 nan 0.000 0.506 11 L N 5.045 126.265 121.223 -0.005 0.000 2.375 11 L HA 0.497 4.836 4.340 -0.002 0.000 0.276 11 L C 0.519 177.398 176.870 0.016 0.000 1.162 11 L CA -0.237 54.610 54.840 0.011 0.000 0.991 11 L CB 0.233 42.297 42.059 0.010 0.000 1.315 11 L HN 0.374 nan 8.230 nan 0.000 0.431 12 G N 2.068 110.895 108.800 0.046 0.000 2.572 12 G HA2 0.287 4.246 3.960 -0.002 0.000 0.261 12 G HA3 0.287 4.246 3.960 -0.002 0.000 0.261 12 G C 0.635 175.584 174.900 0.082 0.000 1.197 12 G CA 0.089 45.228 45.100 0.065 0.000 0.870 12 G HN 0.567 nan 8.290 nan 0.000 0.548 13 T N -0.284 114.329 114.554 0.098 0.000 2.746 13 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 13 T C 2.532 177.312 174.700 0.133 0.000 1.039 13 T CA 2.344 64.519 62.100 0.126 0.000 1.142 13 T CB -0.191 68.763 68.868 0.144 0.000 0.866 13 T HN 0.760 nan 8.240 nan 0.000 0.444 14 T N -2.452 112.187 114.554 0.140 0.000 2.955 14 T HA 0.285 4.634 4.350 -0.002 0.000 0.251 14 T C -0.094 174.538 174.700 -0.113 0.000 1.002 14 T CA -0.374 61.781 62.100 0.092 0.000 0.970 14 T CB 0.134 69.083 68.868 0.134 0.000 1.091 14 T HN 0.244 nan 8.240 nan 0.000 0.495 15 Y N 0.872 121.239 120.300 0.111 0.000 2.492 15 Y HA 0.709 5.258 4.550 -0.002 0.000 0.346 15 Y C -0.217 175.715 175.900 0.053 0.000 0.997 15 Y CA -0.958 57.187 58.100 0.075 0.000 1.025 15 Y CB 2.691 41.181 38.460 0.051 0.000 1.263 15 Y HN 0.034 nan 8.280 nan 0.000 0.454 16 S N 1.027 116.845 115.700 0.196 0.000 2.607 16 S HA 0.735 5.204 4.470 -0.002 0.000 0.303 16 S C -1.410 173.251 174.600 0.100 0.000 1.086 16 S CA -0.628 57.640 58.200 0.113 0.000 0.995 16 S CB 1.898 65.137 63.200 0.066 0.000 1.084 16 S HN 0.720 nan 8.310 nan 0.000 0.507 17 C N 1.975 121.310 119.300 0.058 0.000 2.880 17 C HA 0.824 5.283 4.460 -0.002 0.000 0.320 17 C C -0.954 174.043 174.990 0.012 0.000 1.176 17 C CA -0.301 58.738 59.018 0.035 0.000 1.390 17 C CB 0.733 28.494 27.740 0.036 0.000 1.846 17 C HN 0.730 nan 8.230 nan 0.000 0.478 18 V N 5.120 125.029 119.914 -0.008 0.000 2.656 18 V HA 0.973 5.093 4.120 -0.002 0.000 0.307 18 V C 0.116 176.178 176.094 -0.053 0.000 1.051 18 V CA 0.781 63.068 62.300 -0.022 0.000 0.893 18 V CB 1.771 33.584 31.823 -0.017 0.000 0.999 18 V HN 1.298 nan 8.190 nan 0.000 0.426 19 G N 3.385 112.153 108.800 -0.054 0.000 2.658 19 G HA2 0.717 4.676 3.960 -0.002 0.000 0.292 19 G HA3 0.717 4.676 3.960 -0.002 0.000 0.292 19 G C -1.797 173.064 174.900 -0.066 0.000 1.320 19 G CA -0.584 44.460 45.100 -0.093 0.000 0.933 19 G HN 1.190 nan 8.290 nan 0.000 0.476 20 V N 0.461 120.329 119.914 -0.077 0.000 2.733 20 V HA 0.665 4.784 4.120 -0.002 0.000 0.306 20 V C -1.752 174.348 176.094 0.010 0.000 1.084 20 V CA -0.988 61.311 62.300 -0.003 0.000 0.905 20 V CB 1.704 33.549 31.823 0.037 0.000 1.010 20 V HN 0.734 nan 8.190 nan 0.000 0.424 21 F N 6.418 126.307 119.950 -0.102 0.000 2.391 21 F HA 0.671 5.197 4.527 -0.002 0.000 0.359 21 F C 0.099 175.851 175.800 -0.080 0.000 1.122 21 F CA 0.246 58.181 58.000 -0.108 0.000 1.120 21 F CB 0.823 39.761 39.000 -0.103 0.000 1.142 21 F HN 0.562 nan 8.300 nan 0.000 0.483 22 Q N 4.575 124.091 119.800 -0.474 0.000 2.345 22 Q HA 0.233 4.572 4.340 -0.002 0.000 0.275 22 Q C -0.930 174.797 176.000 -0.456 0.000 1.063 22 Q CA -1.149 54.419 55.803 -0.393 0.000 0.819 22 Q CB 2.187 30.796 28.738 -0.215 0.000 1.356 22 Q HN 0.832 nan 8.270 nan 0.000 0.418 23 H N 0.690 119.591 119.070 -0.283 0.000 2.626 23 H HA -0.233 4.323 4.556 -0.001 0.000 0.317 23 H C 1.054 176.186 175.328 -0.326 0.000 1.140 23 H CA 0.897 56.812 56.048 -0.222 0.000 1.134 23 H CB -1.216 28.460 29.762 -0.144 0.000 1.486 23 H HN 1.158 nan 8.280 nan 0.000 0.417 24 G N -0.333 108.197 108.800 -0.450 0.000 2.196 24 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.268 24 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.268 24 G C 0.232 174.788 174.900 -0.573 0.000 0.975 24 G CA 1.016 45.872 45.100 -0.408 0.000 0.648 24 G HN 0.577 nan 8.290 nan 0.000 0.538 25 K N -0.669 119.264 120.400 -0.779 0.000 2.375 25 K HA 0.649 4.968 4.320 -0.002 0.000 0.249 25 K C -0.362 175.929 176.600 -0.514 0.000 0.942 25 K CA -0.967 55.056 56.287 -0.440 0.000 0.806 25 K CB 3.001 35.376 32.500 -0.209 0.000 1.227 25 K HN 0.001 nan 8.250 nan 0.000 0.430 26 V N 2.114 121.824 119.914 -0.340 0.000 2.465 26 V HA 0.175 4.294 4.120 -0.002 0.000 0.279 26 V C -0.355 175.544 176.094 -0.325 0.000 1.045 26 V CA -0.369 61.699 62.300 -0.387 0.000 0.938 26 V CB 1.281 32.562 31.823 -0.904 0.000 0.986 26 V HN 0.693 nan 8.190 nan 0.000 0.467 27 E N 5.163 125.215 120.200 -0.248 0.000 2.114 27 E HA 0.362 4.711 4.350 -0.002 0.000 0.266 27 E C -0.873 175.569 176.600 -0.263 0.000 0.896 27 E CA -0.485 55.773 56.400 -0.237 0.000 0.750 27 E CB 0.778 30.331 29.700 -0.244 0.000 1.121 27 E HN 0.419 nan 8.360 nan 0.000 0.413 28 I N 6.507 126.955 120.570 -0.205 0.000 2.379 28 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 28 I C 0.277 176.265 176.117 -0.214 0.000 1.063 28 I CA -0.396 60.811 61.300 -0.155 0.000 1.351 28 I CB 0.106 38.068 38.000 -0.063 0.000 1.410 28 I HN 0.629 nan 8.210 nan 0.000 0.505 29 I N 5.810 126.232 120.570 -0.247 0.000 2.396 29 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 29 I C 0.900 176.928 176.117 -0.148 0.000 1.056 29 I CA -0.260 60.861 61.300 -0.298 0.000 1.365 29 I CB 0.869 38.686 38.000 -0.305 0.000 1.407 29 I HN 0.599 nan 8.210 nan 0.000 0.509 30 A N 5.856 128.602 122.820 -0.123 0.000 2.354 30 A HA 0.386 4.705 4.320 -0.002 0.000 0.269 30 A C 0.120 177.692 177.584 -0.020 0.000 1.109 30 A CA -0.633 51.373 52.037 -0.052 0.000 0.800 30 A CB 0.243 19.222 19.000 -0.034 0.000 1.045 30 A HN 0.850 nan 8.150 nan 0.000 0.489 31 N N 0.885 119.582 118.700 -0.006 0.000 2.431 31 N HA 0.134 4.873 4.740 -0.002 0.000 0.289 31 N C -0.059 175.458 175.510 0.011 0.000 1.277 31 N CA -0.226 52.828 53.050 0.007 0.000 0.972 31 N CB 0.035 38.527 38.487 0.009 0.000 1.143 31 N HN 0.446 nan 8.380 nan 0.000 0.578 32 D N -1.275 119.132 120.400 0.011 0.000 2.265 32 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 32 D C 0.773 177.077 176.300 0.007 0.000 0.977 32 D CA 1.404 55.410 54.000 0.010 0.000 0.871 32 D CB -0.157 40.647 40.800 0.006 0.000 0.925 32 D HN 0.534 nan 8.370 nan 0.000 0.485 33 Q N -1.045 118.757 119.800 0.004 0.000 2.280 33 Q HA 0.368 4.707 4.340 -0.002 0.000 0.201 33 Q C 1.208 177.208 176.000 0.001 0.000 0.890 33 Q CA 0.437 56.241 55.803 0.001 0.000 0.947 33 Q CB 0.720 29.458 28.738 -0.000 0.000 1.081 33 Q HN 0.214 nan 8.270 nan 0.000 0.502 34 G N 0.568 109.369 108.800 0.002 0.000 2.143 34 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 34 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 34 G C -0.319 174.576 174.900 -0.009 0.000 0.991 34 G CA -0.134 44.965 45.100 -0.002 0.000 0.689 34 G HN 0.277 nan 8.290 nan 0.000 0.522 35 N N -0.215 118.481 118.700 -0.006 0.000 2.438 35 N HA 0.413 5.152 4.740 -0.002 0.000 0.282 35 N C 1.250 176.751 175.510 -0.015 0.000 1.037 35 N CA -0.512 52.531 53.050 -0.011 0.000 0.942 35 N CB 1.052 39.542 38.487 0.004 0.000 1.136 35 N HN 0.295 nan 8.380 nan 0.000 0.481 36 R N -0.303 120.178 120.500 -0.031 0.000 2.307 36 R HA 0.015 4.354 4.340 -0.002 0.000 0.199 36 R C 0.414 176.701 176.300 -0.020 0.000 1.000 36 R CA 0.627 56.706 56.100 -0.035 0.000 1.023 36 R CB 0.051 30.326 30.300 -0.042 0.000 0.908 36 R HN 0.636 nan 8.270 nan 0.000 0.473 37 T N -2.905 111.643 114.554 -0.009 0.000 2.903 37 T HA 0.466 4.815 4.350 -0.002 0.000 0.299 37 T C -0.384 174.408 174.700 0.153 0.000 1.093 37 T CA -0.802 61.326 62.100 0.047 0.000 1.002 37 T CB 2.723 71.570 68.868 -0.036 0.000 1.127 37 T HN -0.239 nan 8.240 nan 0.000 0.488 38 T N 3.438 118.131 114.554 0.232 0.000 2.848 38 T HA 0.569 4.918 4.350 -0.002 0.000 0.285 38 T C -2.858 171.947 174.700 0.176 0.000 0.995 38 T CA -1.261 60.957 62.100 0.197 0.000 0.970 38 T CB 1.651 70.567 68.868 0.080 0.000 0.976 38 T HN 0.425 nan 8.240 nan 0.000 0.441 39 P HA 0.114 nan 4.420 nan 0.000 0.264 39 P C -0.219 177.066 177.300 -0.025 0.000 1.193 39 P CA -0.053 62.843 63.100 -0.340 0.000 0.763 39 P CB 0.304 31.724 31.700 -0.468 0.000 0.810 40 S N 2.551 118.283 115.700 0.053 0.000 3.811 40 S HA 0.160 4.629 4.470 -0.002 0.000 0.205 40 S C -0.337 174.343 174.600 0.132 0.000 1.445 40 S CA 0.075 58.325 58.200 0.083 0.000 1.097 40 S CB -1.232 61.997 63.200 0.049 0.000 1.350 40 S HN 0.366 nan 8.310 nan 0.000 0.471 41 Y N -0.194 120.041 120.300 -0.109 0.000 2.509 41 Y HA 0.646 5.196 4.550 -0.002 0.000 0.341 41 Y C 0.020 175.829 175.900 -0.152 0.000 1.038 41 Y CA -1.124 56.919 58.100 -0.094 0.000 1.089 41 Y CB 1.664 40.071 38.460 -0.088 0.000 1.241 41 Y HN -0.038 nan 8.280 nan 0.000 0.468 42 V N 1.892 121.757 119.914 -0.082 0.000 2.777 42 V HA 0.775 4.894 4.120 -0.002 0.000 0.306 42 V C -0.911 174.984 176.094 -0.331 0.000 1.112 42 V CA -0.825 61.309 62.300 -0.276 0.000 0.917 42 V CB 1.573 33.171 31.823 -0.374 0.000 1.018 42 V HN 0.839 nan 8.190 nan 0.000 0.426 43 A N 4.050 126.596 122.820 -0.458 0.000 2.413 43 A HA 1.007 5.326 4.320 -0.002 0.000 0.307 43 A C -1.481 175.717 177.584 -0.644 0.000 1.087 43 A CA -0.442 51.396 52.037 -0.331 0.000 0.750 43 A CB 1.407 20.353 19.000 -0.091 0.000 1.296 43 A HN 0.635 nan 8.150 nan 0.000 0.423 44 F N 0.537 120.477 119.950 -0.016 0.000 2.540 44 F HA 0.659 5.184 4.527 -0.003 0.000 0.317 44 F C 0.839 176.731 175.800 0.154 0.000 1.104 44 F CA -0.087 57.945 58.000 0.053 0.000 0.913 44 F CB 2.837 41.868 39.000 0.052 0.000 1.170 44 F HN 0.772 nan 8.300 nan 0.000 0.450 45 T N -2.926 111.851 114.554 0.372 0.000 2.693 45 T HA 0.305 4.654 4.350 -0.002 0.000 0.278 45 T C 0.357 175.187 174.700 0.216 0.000 0.994 45 T CA -0.741 61.502 62.100 0.238 0.000 1.033 45 T CB 1.457 70.413 68.868 0.146 0.000 1.342 45 T HN 0.390 nan 8.240 nan 0.000 0.538 46 D N 0.763 121.228 120.400 0.107 0.000 2.263 46 D HA -0.006 4.633 4.640 -0.002 0.000 0.208 46 D C 1.836 178.124 176.300 -0.020 0.000 0.971 46 D CA 2.010 56.027 54.000 0.030 0.000 0.867 46 D CB -0.052 40.760 40.800 0.019 0.000 0.929 46 D HN 0.829 nan 8.370 nan 0.000 0.492 47 T N -3.183 111.395 114.554 0.042 0.000 2.969 47 T HA 0.137 4.486 4.350 -0.002 0.000 0.258 47 T C 0.479 175.256 174.700 0.128 0.000 0.962 47 T CA -0.418 61.700 62.100 0.031 0.000 0.903 47 T CB 0.924 69.811 68.868 0.030 0.000 1.177 47 T HN 0.260 nan 8.240 nan 0.000 0.511 48 E N 0.279 120.626 120.200 0.245 0.000 2.430 48 E HA 0.525 4.874 4.350 -0.002 0.000 0.279 48 E C -1.385 175.358 176.600 0.238 0.000 1.003 48 E CA -1.335 55.233 56.400 0.279 0.000 0.801 48 E CB 1.738 31.505 29.700 0.111 0.000 1.313 48 E HN 0.131 nan 8.360 nan 0.000 0.459 49 R N 1.897 122.405 120.500 0.013 0.000 2.295 49 R HA 0.461 4.800 4.340 -0.002 0.000 0.324 49 R C -1.173 174.962 176.300 -0.276 0.000 0.968 49 R CA -0.496 55.396 56.100 -0.346 0.000 0.837 49 R CB 0.693 30.704 30.300 -0.482 0.000 1.133 49 R HN 0.562 nan 8.270 nan 0.000 0.450 50 L N 5.855 126.880 121.223 -0.331 0.000 2.334 50 L HA 0.621 4.960 4.340 -0.002 0.000 0.273 50 L C -0.324 176.398 176.870 -0.247 0.000 1.013 50 L CA -0.966 53.747 54.840 -0.212 0.000 0.816 50 L CB 1.928 43.907 42.059 -0.133 0.000 1.278 50 L HN 0.562 nan 8.230 nan 0.000 0.431 51 I N 0.699 121.174 120.570 -0.160 0.000 2.686 51 I HA 0.640 4.809 4.170 -0.002 0.000 0.295 51 I C 0.634 176.708 176.117 -0.073 0.000 1.114 51 I CA -0.429 60.791 61.300 -0.133 0.000 1.038 51 I CB 1.968 39.887 38.000 -0.135 0.000 1.238 51 I HN 0.812 nan 8.210 nan 0.000 0.420 52 G N 4.242 113.017 108.800 -0.042 0.000 2.531 52 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.274 52 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.274 52 G C 0.485 175.347 174.900 -0.063 0.000 1.159 52 G CA 0.515 45.595 45.100 -0.033 0.000 0.969 52 G HN 0.617 nan 8.290 nan 0.000 0.554 53 D N 0.797 121.168 120.400 -0.049 0.000 2.133 53 D HA -0.037 4.602 4.640 -0.002 0.000 0.195 53 D C 2.826 179.086 176.300 -0.067 0.000 0.997 53 D CA 2.389 56.354 54.000 -0.059 0.000 0.840 53 D CB -0.752 40.033 40.800 -0.024 0.000 0.947 53 D HN 0.842 nan 8.370 nan 0.000 0.452 54 A N 0.923 123.712 122.820 -0.052 0.000 1.972 54 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 54 A C 2.290 179.844 177.584 -0.051 0.000 1.169 54 A CA 2.157 54.166 52.037 -0.047 0.000 0.635 54 A CB -0.443 18.531 19.000 -0.044 0.000 0.810 54 A HN 0.263 nan 8.150 nan 0.000 0.446 55 A N -0.526 122.259 122.820 -0.058 0.000 1.898 55 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 55 A C 2.096 179.667 177.584 -0.022 0.000 1.183 55 A CA 1.639 53.657 52.037 -0.031 0.000 0.622 55 A CB -0.337 18.654 19.000 -0.015 0.000 0.824 55 A HN 0.483 nan 8.150 nan 0.000 0.444 56 K N -0.104 120.206 120.400 -0.150 0.000 2.217 56 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 56 K C 0.911 177.399 176.600 -0.186 0.000 1.051 56 K CA 1.125 57.203 56.287 -0.349 0.000 0.952 56 K CB -0.097 31.966 32.500 -0.728 0.000 0.736 56 K HN 0.368 nan 8.250 nan 0.000 0.453 57 N N 1.283 119.915 118.700 -0.112 0.000 2.550 57 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 57 N C 0.684 176.176 175.510 -0.029 0.000 1.110 57 N CA 0.818 53.829 53.050 -0.065 0.000 0.912 57 N CB 0.355 38.815 38.487 -0.046 0.000 0.968 57 N HN 0.464 nan 8.380 nan 0.000 0.448 58 Q N -1.334 118.458 119.800 -0.013 0.000 2.139 58 Q HA 0.245 4.584 4.340 -0.002 0.000 0.219 58 Q C 1.188 177.217 176.000 0.048 0.000 0.805 58 Q CA -0.115 55.699 55.803 0.017 0.000 1.024 58 Q CB -0.240 28.510 28.738 0.021 0.000 1.163 58 Q HN -0.050 nan 8.270 nan 0.000 0.485 59 V N 0.651 120.595 119.914 0.051 0.000 2.392 59 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 59 V C 2.054 178.209 176.094 0.102 0.000 1.059 59 V CA 2.253 64.620 62.300 0.111 0.000 1.051 59 V CB -0.550 31.349 31.823 0.126 0.000 0.658 59 V HN 0.565 nan 8.190 nan 0.000 0.455 60 A N 0.388 123.246 122.820 0.063 0.000 2.070 60 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 60 A C 2.131 179.755 177.584 0.067 0.000 1.159 60 A CA 2.127 54.200 52.037 0.061 0.000 0.656 60 A CB -0.441 18.582 19.000 0.038 0.000 0.800 60 A HN 0.828 nan 8.150 nan 0.000 0.453 61 M N -3.533 116.107 119.600 0.066 0.000 2.367 61 M HA 0.354 4.834 4.480 -0.002 0.000 0.256 61 M C 0.393 176.741 176.300 0.081 0.000 1.091 61 M CA 0.696 56.035 55.300 0.064 0.000 1.049 61 M CB 0.254 32.884 32.600 0.050 0.000 1.406 61 M HN 0.172 nan 8.290 nan 0.000 0.498 62 N N 1.674 120.435 118.700 0.101 0.000 2.672 62 N HA 0.288 5.027 4.740 -0.002 0.000 0.295 62 N C -2.139 173.470 175.510 0.164 0.000 1.924 62 N CA -1.748 51.376 53.050 0.122 0.000 0.851 62 N CB 0.684 39.239 38.487 0.114 0.000 1.281 62 N HN 0.006 nan 8.380 nan 0.000 0.494 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C 0.871 178.332 177.300 0.268 0.000 1.150 63 P CA 1.313 64.551 63.100 0.231 0.000 0.837 63 P CB 0.246 32.061 31.700 0.192 0.000 0.786 64 T N -0.065 114.615 114.554 0.210 0.000 2.867 64 T HA -0.015 4.334 4.350 -0.002 0.000 0.268 64 T C 1.356 176.196 174.700 0.233 0.000 1.057 64 T CA 1.114 63.341 62.100 0.212 0.000 1.136 64 T CB -0.436 68.523 68.868 0.152 0.000 0.874 64 T HN 0.200 nan 8.240 nan 0.000 0.466 65 N N 1.003 119.834 118.700 0.218 0.000 2.234 65 N HA 0.104 4.843 4.740 -0.002 0.000 0.227 65 N C -0.567 175.092 175.510 0.248 0.000 1.151 65 N CA 0.102 53.294 53.050 0.235 0.000 0.865 65 N CB 1.014 39.650 38.487 0.248 0.000 1.066 65 N HN 0.219 nan 8.380 nan 0.000 0.515 66 T N 1.208 115.893 114.554 0.218 0.000 2.770 66 T HA 0.367 4.717 4.350 -0.002 0.000 0.297 66 T C 0.253 175.003 174.700 0.085 0.000 0.997 66 T CA -0.336 61.873 62.100 0.182 0.000 0.949 66 T CB 2.021 71.049 68.868 0.266 0.000 0.941 66 T HN -0.252 nan 8.240 nan 0.000 0.457 67 V N 5.813 125.618 119.914 -0.182 0.000 2.481 67 V HA 0.776 4.895 4.120 -0.002 0.000 0.286 67 V C -0.323 175.412 176.094 -0.598 0.000 1.042 67 V CA -0.657 61.214 62.300 -0.715 0.000 0.928 67 V CB 0.506 31.895 31.823 -0.724 0.000 0.986 67 V HN 0.863 nan 8.190 nan 0.000 0.462 68 F N 0.177 119.633 119.950 -0.823 0.000 2.754 68 F HA 0.697 5.224 4.527 -0.001 0.000 0.320 68 F C 0.084 175.602 175.800 -0.470 0.000 1.156 68 F CA -1.426 56.116 58.000 -0.764 0.000 0.950 68 F CB 0.769 39.058 39.000 -1.186 0.000 1.388 68 F HN 0.398 nan 8.300 nan 0.000 0.485 69 D N -0.328 120.016 120.400 -0.093 0.000 2.983 69 D HA -0.207 4.433 4.640 -0.002 0.000 0.225 69 D C 1.365 177.573 176.300 -0.154 0.000 1.174 69 D CA 1.058 55.053 54.000 -0.009 0.000 0.831 69 D CB -1.201 39.698 40.800 0.165 0.000 1.104 69 D HN 0.925 nan 8.370 nan 0.000 0.421 70 A N 0.069 122.758 122.820 -0.219 0.000 2.070 70 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 70 A C 2.069 179.649 177.584 -0.007 0.000 1.159 70 A CA 1.967 53.900 52.037 -0.174 0.000 0.656 70 A CB -0.248 18.651 19.000 -0.168 0.000 0.800 70 A HN 0.328 nan 8.150 nan 0.000 0.453 71 K N -0.311 120.129 120.400 0.066 0.000 2.283 71 K HA -0.069 4.250 4.320 -0.002 0.000 0.202 71 K C 1.953 178.689 176.600 0.227 0.000 1.048 71 K CA 0.944 57.336 56.287 0.175 0.000 0.948 71 K CB -0.104 32.516 32.500 0.199 0.000 0.742 71 K HN 0.470 nan 8.250 nan 0.000 0.458 72 R N -0.158 120.480 120.500 0.229 0.000 2.236 72 R HA 0.037 4.376 4.340 -0.002 0.000 0.208 72 R C 1.750 178.202 176.300 0.254 0.000 1.036 72 R CA 0.581 56.858 56.100 0.295 0.000 1.001 72 R CB 0.140 30.726 30.300 0.477 0.000 0.896 72 R HN 0.213 nan 8.270 nan 0.000 0.464 73 L N -0.059 121.275 121.223 0.185 0.000 2.470 73 L HA 0.217 4.556 4.340 -0.002 0.000 0.219 73 L C 1.031 177.946 176.870 0.075 0.000 1.071 73 L CA -0.291 54.639 54.840 0.150 0.000 0.850 73 L CB 0.297 42.430 42.059 0.123 0.000 1.040 73 L HN 0.098 nan 8.230 nan 0.000 0.475 74 I N 1.494 122.092 120.570 0.047 0.000 2.828 74 I HA -0.062 4.108 4.170 -0.002 0.000 0.292 74 I C 1.315 177.384 176.117 -0.079 0.000 1.206 74 I CA 1.227 62.533 61.300 0.010 0.000 1.420 74 I CB 0.369 38.395 38.000 0.044 0.000 1.368 74 I HN 0.446 nan 8.210 nan 0.000 0.556 75 G N 5.797 114.571 108.800 -0.044 0.000 2.179 75 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 75 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 75 G C 0.368 175.233 174.900 -0.057 0.000 0.977 75 G CA 0.015 45.069 45.100 -0.078 0.000 0.641 75 G HN 0.630 nan 8.290 nan 0.000 0.533 76 R N -0.179 120.312 120.500 -0.014 0.000 2.643 76 R HA 0.683 5.023 4.340 -0.002 0.000 0.272 76 R C 0.493 176.830 176.300 0.062 0.000 0.995 76 R CA -0.921 55.187 56.100 0.013 0.000 1.032 76 R CB 0.970 31.283 30.300 0.021 0.000 1.126 76 R HN 0.155 nan 8.270 nan 0.000 0.505 77 R N 0.834 121.371 120.500 0.063 0.000 2.500 77 R HA 0.117 4.456 4.340 -0.002 0.000 0.277 77 R C 0.867 177.253 176.300 0.143 0.000 1.026 77 R CA -0.378 55.786 56.100 0.107 0.000 1.058 77 R CB 0.520 30.869 30.300 0.081 0.000 1.078 77 R HN 0.552 nan 8.270 nan 0.000 0.509 78 F N 1.823 121.799 119.950 0.044 0.000 2.126 78 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 78 F C 1.182 177.001 175.800 0.031 0.000 1.096 78 F CA 1.887 59.914 58.000 0.045 0.000 1.255 78 F CB 0.133 39.156 39.000 0.037 0.000 0.997 78 F HN 0.497 nan 8.300 nan 0.000 0.479 79 D N 0.260 120.721 120.400 0.101 0.000 2.352 79 D HA -0.067 4.572 4.640 -0.002 0.000 0.232 79 D C 0.185 176.452 176.300 -0.055 0.000 1.055 79 D CA 0.387 54.382 54.000 -0.009 0.000 0.891 79 D CB -0.908 39.938 40.800 0.077 0.000 0.897 79 D HN 0.292 nan 8.370 nan 0.000 0.529 80 D N 0.329 120.698 120.400 -0.052 0.000 2.450 80 D HA 0.068 4.707 4.640 -0.002 0.000 0.247 80 D C 1.294 177.546 176.300 -0.079 0.000 1.162 80 D CA -0.067 53.908 54.000 -0.042 0.000 0.879 80 D CB 1.299 42.089 40.800 -0.017 0.000 1.163 80 D HN 0.007 nan 8.370 nan 0.000 0.472 81 A N 4.000 126.783 122.820 -0.061 0.000 1.903 81 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 81 A C 2.304 179.841 177.584 -0.079 0.000 1.191 81 A CA 1.958 53.952 52.037 -0.072 0.000 0.638 81 A CB -0.875 18.096 19.000 -0.049 0.000 0.823 81 A HN 0.550 nan 8.150 nan 0.000 0.451 82 V N -0.317 119.570 119.914 -0.045 0.000 2.343 82 V HA -0.195 3.925 4.120 -0.002 0.000 0.247 82 V C 2.394 178.455 176.094 -0.054 0.000 1.051 82 V CA 2.448 64.735 62.300 -0.021 0.000 1.036 82 V CB -0.428 31.413 31.823 0.030 0.000 0.654 82 V HN 0.341 nan 8.190 nan 0.000 0.451 83 V N 0.103 119.982 119.914 -0.058 0.000 2.295 83 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 83 V C 2.680 178.655 176.094 -0.198 0.000 1.049 83 V CA 2.207 64.467 62.300 -0.067 0.000 1.024 83 V CB -0.818 30.970 31.823 -0.059 0.000 0.648 83 V HN 0.536 nan 8.190 nan 0.000 0.447 84 Q N -0.426 119.222 119.800 -0.253 0.000 2.170 84 Q HA -0.162 4.178 4.340 -0.002 0.000 0.203 84 Q C 2.558 178.402 176.000 -0.260 0.000 0.976 84 Q CA 1.943 57.571 55.803 -0.292 0.000 0.858 84 Q CB -0.628 27.956 28.738 -0.256 0.000 0.907 84 Q HN 0.630 nan 8.270 nan 0.000 0.433 85 S N 0.679 116.243 115.700 -0.227 0.000 2.357 85 S HA -0.118 4.351 4.470 -0.002 0.000 0.221 85 S C 1.342 175.731 174.600 -0.352 0.000 1.031 85 S CA 1.059 59.114 58.200 -0.242 0.000 0.982 85 S CB 0.031 63.133 63.200 -0.164 0.000 0.853 85 S HN 0.240 nan 8.310 nan 0.000 0.458 86 D N 1.310 121.463 120.400 -0.411 0.000 2.144 86 D HA -0.059 4.580 4.640 -0.002 0.000 0.200 86 D C 1.967 177.563 176.300 -1.174 0.000 0.978 86 D CA 1.055 54.585 54.000 -0.783 0.000 0.833 86 D CB -0.390 39.837 40.800 -0.955 0.000 0.961 86 D HN 0.480 nan 8.370 nan 0.000 0.470 87 M N 0.487 119.641 119.600 -0.743 0.000 2.195 87 M HA -0.189 4.290 4.480 -0.002 0.000 0.260 87 M C 1.896 177.971 176.300 -0.376 0.000 1.066 87 M CA 1.403 56.481 55.300 -0.371 0.000 1.089 87 M CB -0.322 32.205 32.600 -0.123 0.000 1.377 87 M HN -0.069 nan 8.290 nan 0.000 0.411 88 K N -0.766 119.348 120.400 -0.477 0.000 2.280 88 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 88 K C 1.425 177.696 176.600 -0.548 0.000 1.047 88 K CA 0.758 56.752 56.287 -0.489 0.000 0.942 88 K CB -0.155 31.996 32.500 -0.582 0.000 0.739 88 K HN 0.508 nan 8.250 nan 0.000 0.457 89 H N -1.563 117.283 119.070 -0.374 0.000 2.648 89 H HA 0.066 4.621 4.556 -0.002 0.000 0.265 89 H C 0.119 175.340 175.328 -0.178 0.000 0.961 89 H CA 0.053 55.929 56.048 -0.286 0.000 1.185 89 H CB 0.303 29.864 29.762 -0.334 0.000 1.449 89 H HN 0.089 nan 8.280 nan 0.000 0.523 90 W N 3.227 124.404 121.300 -0.204 0.000 2.376 90 W HA 0.221 4.881 4.660 -0.001 0.000 0.322 90 W C -1.372 174.887 176.519 -0.433 0.000 1.160 90 W CA -2.580 54.458 57.345 -0.511 0.000 1.218 90 W CB 0.466 29.133 29.460 -1.322 0.000 1.205 90 W HN 0.012 nan 8.180 nan 0.000 0.559 91 P HA -0.067 nan 4.420 nan 0.000 0.236 91 P C 0.005 177.357 177.300 0.087 0.000 1.177 91 P CA 0.710 63.862 63.100 0.086 0.000 0.773 91 P CB 0.118 31.964 31.700 0.244 0.000 0.878 92 F N -0.913 119.102 119.950 0.108 0.000 2.440 92 F HA 0.629 5.156 4.527 -0.001 0.000 0.328 92 F C 0.428 176.265 175.800 0.062 0.000 1.070 92 F CA -2.109 55.916 58.000 0.040 0.000 1.011 92 F CB 0.120 39.080 39.000 -0.066 0.000 1.226 92 F HN -0.393 nan 8.300 nan 0.000 0.491 93 M N 2.156 121.922 119.600 0.277 0.000 2.249 93 M HA 0.529 5.008 4.480 -0.002 0.000 0.351 93 M C -1.073 175.379 176.300 0.253 0.000 1.180 93 M CA -0.719 54.696 55.300 0.191 0.000 1.127 93 M CB 1.632 34.303 32.600 0.119 0.000 1.546 93 M HN 0.456 nan 8.290 nan 0.000 0.461 94 V N 3.924 123.980 119.914 0.237 0.000 2.487 94 V HA 0.587 4.707 4.120 -0.002 0.000 0.298 94 V C -0.260 175.999 176.094 0.274 0.000 1.028 94 V CA -0.797 61.670 62.300 0.279 0.000 0.860 94 V CB 1.717 33.765 31.823 0.375 0.000 0.991 94 V HN 0.742 nan 8.190 nan 0.000 0.427 95 V N 1.808 121.812 119.914 0.151 0.000 3.103 95 V HA 0.752 4.871 4.120 -0.002 0.000 0.318 95 V C -0.493 175.430 176.094 -0.285 0.000 1.114 95 V CA -0.901 61.385 62.300 -0.024 0.000 1.020 95 V CB 2.258 34.027 31.823 -0.090 0.000 1.085 95 V HN 0.746 nan 8.190 nan 0.000 0.446 96 N N 1.651 119.928 118.700 -0.704 0.000 2.424 96 N HA 0.376 5.115 4.740 -0.002 0.000 0.271 96 N C -1.500 173.759 175.510 -0.418 0.000 0.985 96 N CA -0.151 52.337 53.050 -0.936 0.000 0.921 96 N CB 1.353 38.841 38.487 -1.666 0.000 1.149 96 N HN 0.941 nan 8.380 nan 0.000 0.492 97 D N 3.158 123.409 120.400 -0.248 0.000 2.446 97 D HA 0.420 5.059 4.640 -0.002 0.000 0.251 97 D C -0.170 176.100 176.300 -0.050 0.000 1.137 97 D CA -0.194 53.723 54.000 -0.138 0.000 0.890 97 D CB 0.365 41.084 40.800 -0.135 0.000 1.071 97 D HN 0.705 nan 8.370 nan 0.000 0.528 98 A N 2.830 125.615 122.820 -0.059 0.000 2.872 98 A HA 0.025 4.344 4.320 -0.002 0.000 0.273 98 A C 1.522 179.110 177.584 0.007 0.000 1.442 98 A CA 1.596 53.623 52.037 -0.016 0.000 0.801 98 A CB -1.987 17.021 19.000 0.014 0.000 1.031 98 A HN 1.705 nan 8.150 nan 0.000 0.582 99 G N -3.452 105.341 108.800 -0.012 0.000 2.175 99 G HA2 0.278 4.237 3.960 -0.002 0.000 0.244 99 G HA3 0.278 4.237 3.960 -0.002 0.000 0.244 99 G C 0.645 175.621 174.900 0.126 0.000 0.982 99 G CA 1.152 46.288 45.100 0.059 0.000 0.641 99 G HN 2.571 nan 8.290 nan 0.000 0.527 100 A N 1.045 123.932 122.820 0.111 0.000 2.337 100 A HA 0.870 5.189 4.320 -0.002 0.000 0.329 100 A C -2.206 175.492 177.584 0.191 0.000 1.146 100 A CA -1.457 50.690 52.037 0.184 0.000 0.800 100 A CB 1.831 20.970 19.000 0.232 0.000 1.220 100 A HN 0.183 nan 8.150 nan 0.000 0.472 101 P HA 0.300 nan 4.420 nan 0.000 0.276 101 P C -1.151 176.229 177.300 0.133 0.000 1.230 101 P CA 0.062 63.338 63.100 0.292 0.000 0.776 101 P CB 0.798 32.683 31.700 0.307 0.000 0.888 102 K N 1.494 121.921 120.400 0.045 0.000 2.501 102 K HA 0.369 4.689 4.320 -0.002 0.000 0.252 102 K C -0.472 176.114 176.600 -0.023 0.000 0.934 102 K CA -1.106 55.121 56.287 -0.100 0.000 0.797 102 K CB 2.640 34.946 32.500 -0.324 0.000 1.270 102 K HN 0.295 nan 8.250 nan 0.000 0.431 103 V N -0.203 119.695 119.914 -0.027 0.000 2.546 103 V HA 0.352 4.471 4.120 -0.002 0.000 0.284 103 V C -0.300 175.777 176.094 -0.028 0.000 1.050 103 V CA -0.488 61.812 62.300 0.001 0.000 0.981 103 V CB 1.323 33.059 31.823 -0.145 0.000 0.990 103 V HN 0.837 nan 8.190 nan 0.000 0.474 104 Q N 3.043 122.845 119.800 0.003 0.000 2.316 104 Q HA 0.751 5.090 4.340 -0.002 0.000 0.264 104 Q C -0.909 175.079 176.000 -0.020 0.000 0.987 104 Q CA -0.629 55.145 55.803 -0.047 0.000 0.852 104 Q CB 2.084 30.798 28.738 -0.039 0.000 1.287 104 Q HN 1.160 nan 8.270 nan 0.000 0.448 105 V N -0.090 119.777 119.914 -0.079 0.000 3.182 105 V HA 0.628 4.747 4.120 -0.002 0.000 0.308 105 V C -1.279 174.794 176.094 -0.034 0.000 1.240 105 V CA -1.012 61.257 62.300 -0.053 0.000 1.063 105 V CB 2.268 33.993 31.823 -0.164 0.000 1.076 105 V HN 0.677 nan 8.190 nan 0.000 0.446 106 E N 1.194 121.424 120.200 0.049 0.000 2.166 106 E HA 0.479 4.829 4.350 -0.002 0.000 0.275 106 E C -1.835 174.891 176.600 0.211 0.000 0.941 106 E CA -0.103 56.350 56.400 0.089 0.000 0.784 106 E CB 2.141 31.893 29.700 0.085 0.000 1.115 106 E HN 0.849 nan 8.360 nan 0.000 0.399 107 Y N 1.445 121.774 120.300 0.049 0.000 2.386 107 Y HA 0.161 4.710 4.550 -0.002 0.000 0.334 107 Y C -0.081 175.874 175.900 0.091 0.000 1.002 107 Y CA -0.790 57.390 58.100 0.132 0.000 1.068 107 Y CB 1.045 39.614 38.460 0.181 0.000 1.203 107 Y HN 0.505 nan 8.280 nan 0.000 0.443 108 K N 4.677 124.850 120.400 -0.379 0.000 3.071 108 K HA -0.257 4.062 4.320 -0.002 0.000 0.262 108 K C 0.875 177.380 176.600 -0.158 0.000 0.977 108 K CA 1.079 57.147 56.287 -0.366 0.000 0.721 108 K CB -1.614 30.522 32.500 -0.607 0.000 1.293 108 K HN 1.299 nan 8.250 nan 0.000 0.475 109 G N -0.697 108.064 108.800 -0.064 0.000 2.184 109 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.264 109 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.264 109 G C -0.129 174.757 174.900 -0.022 0.000 0.975 109 G CA 0.850 45.932 45.100 -0.030 0.000 0.642 109 G HN 0.378 nan 8.290 nan 0.000 0.536 110 E N 0.419 120.604 120.200 -0.026 0.000 2.221 110 E HA 0.552 4.901 4.350 -0.002 0.000 0.268 110 E C -0.132 176.467 176.600 -0.003 0.000 0.933 110 E CA -0.401 55.988 56.400 -0.018 0.000 0.809 110 E CB 1.287 30.970 29.700 -0.027 0.000 1.190 110 E HN 0.105 nan 8.360 nan 0.000 0.406 111 T N 2.397 116.936 114.554 -0.025 0.000 2.832 111 T HA 0.386 4.735 4.350 -0.002 0.000 0.296 111 T C 0.039 174.682 174.700 -0.095 0.000 0.968 111 T CA -0.197 61.875 62.100 -0.046 0.000 1.107 111 T CB 0.572 69.409 68.868 -0.052 0.000 0.916 111 T HN 0.162 nan 8.240 nan 0.000 0.517 112 K N 1.309 121.619 120.400 -0.149 0.000 2.512 112 K HA 0.656 4.975 4.320 -0.002 0.000 0.263 112 K C -0.882 175.457 176.600 -0.435 0.000 0.966 112 K CA -0.931 55.170 56.287 -0.310 0.000 0.851 112 K CB 2.130 34.442 32.500 -0.312 0.000 1.395 112 K HN 0.677 nan 8.250 nan 0.000 0.440 113 S N 0.619 115.927 115.700 -0.652 0.000 2.548 113 S HA 0.774 5.243 4.470 -0.002 0.000 0.286 113 S C -1.117 172.948 174.600 -0.891 0.000 1.098 113 S CA -0.822 57.039 58.200 -0.565 0.000 0.930 113 S CB 0.720 63.690 63.200 -0.382 0.000 1.070 113 S HN 0.374 nan 8.310 nan 0.000 0.480 114 F N 0.384 120.164 119.950 -0.283 0.000 2.565 114 F HA 0.520 5.046 4.527 -0.003 0.000 0.313 114 F C -0.480 175.183 175.800 -0.228 0.000 1.091 114 F CA -1.054 56.812 58.000 -0.223 0.000 0.915 114 F CB 1.158 40.074 39.000 -0.141 0.000 1.208 114 F HN 0.603 nan 8.300 nan 0.000 0.453 115 Y N 2.233 122.601 120.300 0.114 0.000 2.357 115 Y HA 0.172 4.723 4.550 0.002 0.000 0.340 115 Y C -1.420 174.513 175.900 0.055 0.000 1.260 115 Y CA -1.144 56.992 58.100 0.060 0.000 1.425 115 Y CB 0.194 38.677 38.460 0.039 0.000 1.326 115 Y HN 0.400 nan 8.280 nan 0.000 0.580 116 P HA -0.222 nan 4.420 nan 0.000 0.216 116 P C 1.102 178.448 177.300 0.077 0.000 1.150 116 P CA 1.988 65.137 63.100 0.082 0.000 0.837 116 P CB 0.207 31.951 31.700 0.075 0.000 0.786 117 E N 0.351 120.617 120.200 0.109 0.000 2.204 117 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 117 E C 1.562 178.208 176.600 0.078 0.000 0.989 117 E CA 1.240 57.683 56.400 0.072 0.000 0.824 117 E CB -0.900 28.827 29.700 0.044 0.000 0.756 117 E HN 0.417 nan 8.360 nan 0.000 0.477 118 E N 0.961 121.243 120.200 0.138 0.000 2.072 118 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 118 E C 2.364 178.986 176.600 0.036 0.000 0.982 118 E CA 1.011 57.494 56.400 0.138 0.000 0.803 118 E CB 0.056 29.931 29.700 0.292 0.000 0.755 118 E HN 0.064 nan 8.360 nan 0.000 0.453 119 V N 1.162 121.078 119.914 0.003 0.000 2.295 119 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 119 V C 2.256 178.299 176.094 -0.084 0.000 1.049 119 V CA 1.893 64.130 62.300 -0.105 0.000 1.024 119 V CB -0.417 31.320 31.823 -0.143 0.000 0.648 119 V HN 0.188 nan 8.190 nan 0.000 0.447 120 S N 0.555 116.232 115.700 -0.039 0.000 2.419 120 S HA -0.167 4.303 4.470 -0.002 0.000 0.233 120 S C 2.209 176.798 174.600 -0.018 0.000 1.016 120 S CA 1.493 59.679 58.200 -0.024 0.000 0.974 120 S CB -0.330 62.875 63.200 0.008 0.000 0.786 120 S HN 0.838 nan 8.310 nan 0.000 0.492 121 S N 1.710 117.405 115.700 -0.009 0.000 2.402 121 S HA -0.034 4.435 4.470 -0.002 0.000 0.229 121 S C 1.799 176.383 174.600 -0.028 0.000 1.021 121 S CA 0.882 59.078 58.200 -0.006 0.000 0.974 121 S CB -0.497 62.710 63.200 0.012 0.000 0.800 121 S HN 0.454 nan 8.310 nan 0.000 0.484 122 M N 0.935 120.500 119.600 -0.058 0.000 2.175 122 M HA 0.005 4.484 4.480 -0.002 0.000 0.264 122 M C 2.201 178.455 176.300 -0.076 0.000 1.063 122 M CA 1.095 56.342 55.300 -0.090 0.000 1.119 122 M CB -0.549 31.955 32.600 -0.161 0.000 1.377 122 M HN 0.226 nan 8.290 nan 0.000 0.415 123 V N 0.717 120.593 119.914 -0.063 0.000 2.379 123 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 123 V C 2.254 178.335 176.094 -0.021 0.000 1.044 123 V CA 1.436 63.711 62.300 -0.041 0.000 1.036 123 V CB -0.563 31.242 31.823 -0.029 0.000 0.664 123 V HN 0.457 nan 8.190 nan 0.000 0.453 124 L N -0.439 120.774 121.223 -0.016 0.000 2.093 124 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 124 L C 2.616 179.481 176.870 -0.009 0.000 1.085 124 L CA 1.641 56.477 54.840 -0.007 0.000 0.755 124 L CB -0.934 41.123 42.059 -0.002 0.000 0.904 124 L HN 0.336 nan 8.230 nan 0.000 0.435 125 T N -0.413 114.131 114.554 -0.016 0.000 2.746 125 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 125 T C 1.904 176.595 174.700 -0.015 0.000 1.039 125 T CA 1.644 63.735 62.100 -0.015 0.000 1.142 125 T CB -0.093 68.761 68.868 -0.023 0.000 0.866 125 T HN 0.115 nan 8.240 nan 0.000 0.444 126 K N 1.161 121.547 120.400 -0.023 0.000 2.057 126 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 126 K C 2.061 178.658 176.600 -0.005 0.000 1.049 126 K CA 1.408 57.684 56.287 -0.019 0.000 0.931 126 K CB -0.389 32.095 32.500 -0.027 0.000 0.714 126 K HN 0.154 nan 8.250 nan 0.000 0.440 127 M N 0.884 120.483 119.600 -0.002 0.000 2.175 127 M HA -0.050 4.429 4.480 -0.002 0.000 0.264 127 M C 2.115 178.418 176.300 0.006 0.000 1.063 127 M CA 1.604 56.907 55.300 0.004 0.000 1.119 127 M CB -0.982 31.621 32.600 0.005 0.000 1.377 127 M HN 0.251 nan 8.290 nan 0.000 0.415 128 K N 0.904 121.306 120.400 0.005 0.000 2.026 128 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 128 K C 1.742 178.351 176.600 0.014 0.000 1.048 128 K CA 1.643 57.935 56.287 0.009 0.000 0.929 128 K CB 0.042 32.545 32.500 0.005 0.000 0.713 128 K HN 0.405 nan 8.250 nan 0.000 0.439 129 E N 0.468 120.674 120.200 0.010 0.000 2.106 129 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 129 E C 2.102 178.716 176.600 0.024 0.000 0.984 129 E CA 1.082 57.490 56.400 0.013 0.000 0.806 129 E CB -0.081 29.622 29.700 0.005 0.000 0.750 129 E HN 0.362 nan 8.360 nan 0.000 0.458 130 I N 1.354 121.937 120.570 0.021 0.000 2.163 130 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 130 I C 2.565 178.715 176.117 0.055 0.000 1.085 130 I CA 1.095 62.412 61.300 0.029 0.000 1.347 130 I CB -0.304 37.704 38.000 0.013 0.000 1.044 130 I HN 0.098 nan 8.210 nan 0.000 0.408 131 A N 0.270 123.120 122.820 0.049 0.000 1.898 131 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 131 A C 2.190 179.844 177.584 0.117 0.000 1.181 131 A CA 1.516 53.605 52.037 0.085 0.000 0.620 131 A CB -0.543 18.488 19.000 0.052 0.000 0.819 131 A HN 0.433 nan 8.150 nan 0.000 0.442 132 E N -0.233 120.007 120.200 0.066 0.000 2.110 132 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 132 E C 2.235 178.862 176.600 0.045 0.000 0.988 132 E CA 0.908 57.336 56.400 0.046 0.000 0.804 132 E CB -0.263 29.452 29.700 0.025 0.000 0.745 132 E HN 0.626 nan 8.360 nan 0.000 0.458 133 A N 0.526 123.381 122.820 0.058 0.000 1.969 133 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 133 A C 1.952 179.578 177.584 0.071 0.000 1.169 133 A CA 1.134 53.202 52.037 0.051 0.000 0.635 133 A CB -0.522 18.509 19.000 0.052 0.000 0.810 133 A HN 0.440 nan 8.150 nan 0.000 0.445 134 Y N -0.043 120.251 120.300 -0.010 0.000 2.269 134 Y HA 0.093 4.641 4.550 -0.002 0.000 0.294 134 Y C 1.739 177.631 175.900 -0.013 0.000 1.120 134 Y CA 1.396 59.489 58.100 -0.012 0.000 1.159 134 Y CB -0.059 38.392 38.460 -0.014 0.000 1.024 134 Y HN 0.156 nan 8.280 nan 0.000 0.532 135 L N -0.196 120.977 121.223 -0.083 0.000 2.341 135 L HA 0.144 4.483 4.340 -0.002 0.000 0.214 135 L C 1.741 178.532 176.870 -0.133 0.000 1.115 135 L CA 0.794 55.538 54.840 -0.159 0.000 0.820 135 L CB -0.740 41.322 42.059 0.004 0.000 0.944 135 L HN 0.508 nan 8.230 nan 0.000 0.452 136 G N 0.553 109.303 108.800 -0.083 0.000 2.225 136 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.267 136 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.267 136 G C 0.108 174.984 174.900 -0.041 0.000 1.024 136 G CA 0.346 45.409 45.100 -0.062 0.000 0.784 136 G HN 0.629 nan 8.290 nan 0.000 0.507 137 A N -1.514 121.291 122.820 -0.026 0.000 2.606 137 A HA 0.870 5.189 4.320 -0.002 0.000 0.293 137 A C 0.094 177.677 177.584 -0.003 0.000 1.082 137 A CA 0.321 52.349 52.037 -0.016 0.000 0.685 137 A CB 0.814 19.802 19.000 -0.020 0.000 1.284 137 A HN 0.825 nan 8.150 nan 0.000 0.408 138 T N 0.974 115.527 114.554 -0.002 0.000 2.916 138 T HA 0.421 4.770 4.350 -0.002 0.000 0.303 138 T C -0.087 174.617 174.700 0.006 0.000 1.025 138 T CA 0.194 62.295 62.100 0.003 0.000 1.142 138 T CB 0.463 69.332 68.868 0.001 0.000 0.947 138 T HN 0.549 nan 8.240 nan 0.000 0.544 139 V N 4.106 124.026 119.914 0.010 0.000 2.370 139 V HA 0.311 4.430 4.120 -0.002 0.000 0.283 139 V C 0.764 176.863 176.094 0.008 0.000 1.023 139 V CA -0.248 62.059 62.300 0.012 0.000 0.857 139 V CB 1.584 33.418 31.823 0.019 0.000 0.985 139 V HN 1.065 nan 8.190 nan 0.000 0.443 140 T N 2.684 117.241 114.554 0.006 0.000 3.182 140 T HA 0.157 4.506 4.350 -0.002 0.000 0.244 140 T C 0.711 175.413 174.700 0.002 0.000 0.981 140 T CA -0.037 62.065 62.100 0.004 0.000 1.182 140 T CB 0.187 69.056 68.868 0.002 0.000 1.043 140 T HN 0.557 nan 8.240 nan 0.000 0.424 141 N N 2.089 120.790 118.700 0.002 0.000 2.529 141 N HA 0.622 5.361 4.740 -0.002 0.000 0.278 141 N C -0.671 174.838 175.510 -0.001 0.000 1.146 141 N CA 0.005 53.055 53.050 -0.001 0.000 0.980 141 N CB 1.462 39.947 38.487 -0.002 0.000 1.124 141 N HN 0.468 nan 8.380 nan 0.000 0.458 142 A N 0.896 123.713 122.820 -0.005 0.000 2.612 142 A HA 0.556 4.875 4.320 -0.002 0.000 0.293 142 A C -1.264 176.311 177.584 -0.014 0.000 1.075 142 A CA -0.624 51.408 52.037 -0.008 0.000 0.680 142 A CB 1.200 20.197 19.000 -0.005 0.000 1.279 142 A HN 0.321 nan 8.150 nan 0.000 0.411 143 V N 1.170 121.072 119.914 -0.020 0.000 2.417 143 V HA 0.560 4.679 4.120 -0.002 0.000 0.291 143 V C -0.521 175.556 176.094 -0.029 0.000 1.024 143 V CA -0.419 61.864 62.300 -0.029 0.000 0.861 143 V CB 1.479 33.278 31.823 -0.040 0.000 0.985 143 V HN 0.719 nan 8.190 nan 0.000 0.436 144 V N 4.127 124.024 119.914 -0.029 0.000 2.555 144 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 144 V C 0.364 176.428 176.094 -0.050 0.000 1.038 144 V CA -0.544 61.738 62.300 -0.030 0.000 0.887 144 V CB 2.263 34.077 31.823 -0.015 0.000 0.991 144 V HN 0.986 nan 8.190 nan 0.000 0.434 145 T N 1.634 116.148 114.554 -0.067 0.000 2.934 145 T HA 0.847 5.196 4.350 -0.002 0.000 0.283 145 T C -0.371 174.230 174.700 -0.165 0.000 1.005 145 T CA -0.581 61.453 62.100 -0.111 0.000 1.041 145 T CB 1.790 70.592 68.868 -0.110 0.000 1.042 145 T HN 1.089 nan 8.240 nan 0.000 0.505 146 V N -2.522 117.236 119.914 -0.259 0.000 3.147 146 V HA 0.736 4.855 4.120 -0.002 0.000 0.306 146 V C -3.328 172.370 176.094 -0.659 0.000 1.209 146 V CA -3.171 58.823 62.300 -0.510 0.000 1.023 146 V CB 1.462 33.044 31.823 -0.402 0.000 1.059 146 V HN 0.695 nan 8.190 nan 0.000 0.435 147 P HA 0.275 nan 4.420 nan 0.000 0.269 147 P C 0.759 177.607 177.300 -0.752 0.000 1.209 147 P CA 0.702 63.218 63.100 -0.973 0.000 0.776 147 P CB 0.975 31.757 31.700 -1.531 0.000 0.876 148 A N 3.025 125.576 122.820 -0.447 0.000 2.024 148 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 148 A C 1.539 179.064 177.584 -0.099 0.000 1.164 148 A CA 1.677 53.592 52.037 -0.204 0.000 0.643 148 A CB -1.635 17.317 19.000 -0.081 0.000 0.806 148 A HN 0.757 nan 8.150 nan 0.000 0.451 149 Y N -3.344 116.983 120.300 0.045 0.000 2.546 149 Y HA 0.417 4.967 4.550 -0.001 0.000 0.287 149 Y C 0.528 176.571 175.900 0.237 0.000 1.158 149 Y CA -1.518 56.648 58.100 0.111 0.000 1.307 149 Y CB -1.192 37.321 38.460 0.088 0.000 1.036 149 Y HN 0.159 nan 8.280 nan 0.000 0.532 150 F N 3.808 123.642 119.950 -0.193 0.000 2.607 150 F HA -0.025 4.501 4.527 -0.003 0.000 0.374 150 F C 0.909 176.716 175.800 0.011 0.000 1.104 150 F CA -0.636 57.331 58.000 -0.055 0.000 1.296 150 F CB 0.412 39.331 39.000 -0.135 0.000 1.085 150 F HN 0.280 nan 8.300 nan 0.000 0.584 151 N N 1.165 119.927 118.700 0.104 0.000 2.418 151 N HA 0.074 4.813 4.740 -0.002 0.000 0.283 151 N C 0.255 175.785 175.510 0.033 0.000 1.267 151 N CA -0.491 52.593 53.050 0.057 0.000 0.975 151 N CB 0.280 38.780 38.487 0.021 0.000 1.167 151 N HN 0.368 nan 8.380 nan 0.000 0.581 152 D N -0.892 119.521 120.400 0.022 0.000 2.117 152 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 152 D C 1.594 177.893 176.300 -0.002 0.000 0.987 152 D CA 1.275 55.284 54.000 0.015 0.000 0.829 152 D CB -0.523 40.284 40.800 0.011 0.000 0.961 152 D HN 0.551 nan 8.370 nan 0.000 0.460 153 S N 0.024 115.710 115.700 -0.022 0.000 2.368 153 S HA -0.180 4.289 4.470 -0.002 0.000 0.225 153 S C 1.865 176.427 174.600 -0.064 0.000 1.030 153 S CA 1.194 59.371 58.200 -0.038 0.000 0.999 153 S CB -0.047 63.128 63.200 -0.041 0.000 0.844 153 S HN 0.230 nan 8.310 nan 0.000 0.459 154 Q N 0.021 119.743 119.800 -0.130 0.000 2.119 154 Q HA -0.028 4.311 4.340 -0.002 0.000 0.201 154 Q C 2.491 178.483 176.000 -0.013 0.000 0.972 154 Q CA 1.261 56.917 55.803 -0.246 0.000 0.847 154 Q CB -0.112 28.158 28.738 -0.780 0.000 0.903 154 Q HN 0.498 nan 8.270 nan 0.000 0.433 155 R N 0.109 120.650 120.500 0.067 0.000 2.073 155 R HA -0.157 4.183 4.340 -0.002 0.000 0.229 155 R C 2.300 178.634 176.300 0.056 0.000 1.120 155 R CA 1.319 57.489 56.100 0.116 0.000 0.967 155 R CB -0.129 30.225 30.300 0.089 0.000 0.862 155 R HN 0.136 nan 8.270 nan 0.000 0.436 156 Q N 0.926 120.740 119.800 0.023 0.000 2.050 156 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 156 Q C 1.921 177.923 176.000 0.004 0.000 0.980 156 Q CA 2.168 57.975 55.803 0.006 0.000 0.840 156 Q CB -0.273 28.461 28.738 -0.008 0.000 0.898 156 Q HN 0.334 nan 8.270 nan 0.000 0.424 157 A N -0.909 121.911 122.820 -0.001 0.000 1.969 157 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 157 A C 2.256 179.856 177.584 0.028 0.000 1.169 157 A CA 1.824 53.862 52.037 0.001 0.000 0.635 157 A CB -0.847 18.147 19.000 -0.010 0.000 0.810 157 A HN 0.494 nan 8.150 nan 0.000 0.445 158 T N -0.518 114.071 114.554 0.058 0.000 2.812 158 T HA -0.095 4.254 4.350 -0.002 0.000 0.264 158 T C 1.981 176.707 174.700 0.043 0.000 1.042 158 T CA 1.581 63.727 62.100 0.078 0.000 1.140 158 T CB -0.123 68.826 68.868 0.134 0.000 0.870 158 T HN 0.627 nan 8.240 nan 0.000 0.445 159 K N 0.915 121.334 120.400 0.033 0.000 2.057 159 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 159 K C 1.708 178.314 176.600 0.010 0.000 1.049 159 K CA 1.600 57.897 56.287 0.016 0.000 0.931 159 K CB -0.082 32.425 32.500 0.011 0.000 0.714 159 K HN 0.140 nan 8.250 nan 0.000 0.440 160 D N 0.558 120.962 120.400 0.006 0.000 2.178 160 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 160 D C 1.774 178.078 176.300 0.006 0.000 0.980 160 D CA 1.271 55.270 54.000 -0.002 0.000 0.842 160 D CB -0.197 40.593 40.800 -0.017 0.000 0.948 160 D HN 0.386 nan 8.370 nan 0.000 0.472 161 A N 0.847 123.676 122.820 0.015 0.000 1.933 161 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 161 A C 2.377 179.969 177.584 0.013 0.000 1.175 161 A CA 2.063 54.112 52.037 0.020 0.000 0.628 161 A CB -0.991 18.025 19.000 0.026 0.000 0.814 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 G N -1.252 107.554 108.800 0.011 0.000 2.404 162 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.215 162 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.215 162 G C 1.573 176.477 174.900 0.005 0.000 1.174 162 G CA 1.550 46.654 45.100 0.007 0.000 0.780 162 G HN 0.414 nan 8.290 nan 0.000 0.537 163 T N 1.522 116.079 114.554 0.005 0.000 2.720 163 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 163 T C 2.357 177.061 174.700 0.006 0.000 1.037 163 T CA 1.012 63.114 62.100 0.003 0.000 1.144 163 T CB -0.180 68.688 68.868 0.000 0.000 0.864 163 T HN 0.243 nan 8.240 nan 0.000 0.444 164 I N 1.231 121.807 120.570 0.010 0.000 2.454 164 I HA -0.114 4.056 4.170 -0.002 0.000 0.254 164 I C 2.633 178.758 176.117 0.014 0.000 1.156 164 I CA 0.807 62.116 61.300 0.016 0.000 1.433 164 I CB -0.350 37.665 38.000 0.025 0.000 1.082 164 I HN 0.174 nan 8.210 nan 0.000 0.432 165 A N 0.373 123.199 122.820 0.009 0.000 2.235 165 A HA 0.254 4.573 4.320 -0.002 0.000 0.208 165 A C 1.835 179.422 177.584 0.005 0.000 1.172 165 A CA 0.851 52.891 52.037 0.005 0.000 0.786 165 A CB -0.593 18.408 19.000 0.001 0.000 0.804 165 A HN 0.570 nan 8.150 nan 0.000 0.479 166 G N -1.527 107.276 108.800 0.006 0.000 2.132 166 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.234 166 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.234 166 G C -0.072 174.830 174.900 0.004 0.000 0.989 166 G CA 0.238 45.341 45.100 0.006 0.000 0.676 166 G HN 0.427 nan 8.290 nan 0.000 0.522 167 L N 0.098 121.323 121.223 0.003 0.000 2.322 167 L HA 0.523 4.862 4.340 -0.002 0.000 0.279 167 L C 0.304 177.175 176.870 0.001 0.000 1.036 167 L CA -1.154 53.687 54.840 0.002 0.000 0.807 167 L CB 1.676 43.736 42.059 0.002 0.000 1.226 167 L HN 0.169 nan 8.230 nan 0.000 0.433 168 N N 1.701 120.401 118.700 0.000 0.000 2.500 168 N HA 0.206 4.945 4.740 -0.002 0.000 0.236 168 N C -0.922 174.586 175.510 -0.003 0.000 1.022 168 N CA -0.442 52.607 53.050 -0.001 0.000 0.935 168 N CB 1.095 39.581 38.487 -0.002 0.000 1.147 168 N HN 0.276 nan 8.380 nan 0.000 0.512 169 V N 6.060 125.972 119.914 -0.003 0.000 2.390 169 V HA -0.002 4.117 4.120 -0.002 0.000 0.260 169 V C 1.807 177.896 176.094 -0.008 0.000 1.043 169 V CA -0.025 62.271 62.300 -0.006 0.000 1.047 169 V CB -0.166 31.655 31.823 -0.004 0.000 1.066 169 V HN 0.757 nan 8.190 nan 0.000 0.481 170 L N 3.665 124.881 121.223 -0.011 0.000 2.083 170 L HA -0.002 4.337 4.340 -0.002 0.000 0.209 170 L C 1.318 178.178 176.870 -0.016 0.000 1.083 170 L CA 1.469 56.301 54.840 -0.013 0.000 0.752 170 L CB -0.142 41.907 42.059 -0.017 0.000 0.899 170 L HN 0.663 nan 8.230 nan 0.000 0.433 171 R N -1.048 119.440 120.500 -0.020 0.000 2.753 171 R HA 0.328 4.667 4.340 -0.002 0.000 0.272 171 R C -1.896 174.387 176.300 -0.028 0.000 1.034 171 R CA -0.698 55.388 56.100 -0.023 0.000 0.869 171 R CB 1.387 31.669 30.300 -0.029 0.000 1.264 171 R HN -0.208 nan 8.270 nan 0.000 0.481 172 I N 5.588 126.142 120.570 -0.027 0.000 2.330 172 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 172 I C 0.312 176.396 176.117 -0.055 0.000 1.001 172 I CA -0.512 60.769 61.300 -0.033 0.000 1.193 172 I CB 0.950 38.944 38.000 -0.010 0.000 1.345 172 I HN 0.539 nan 8.210 nan 0.000 0.461 173 I N 3.763 124.283 120.570 -0.083 0.000 2.846 173 I HA 0.599 4.768 4.170 -0.002 0.000 0.307 173 I C -0.152 175.876 176.117 -0.148 0.000 1.053 173 I CA -0.952 60.278 61.300 -0.117 0.000 1.050 173 I CB 1.905 39.820 38.000 -0.141 0.000 1.239 173 I HN 0.260 nan 8.210 nan 0.000 0.439 174 N N 2.990 121.586 118.700 -0.172 0.000 2.518 174 N HA 0.080 4.820 4.740 -0.002 0.000 0.266 174 N C 0.530 175.924 175.510 -0.194 0.000 1.196 174 N CA -0.076 52.857 53.050 -0.194 0.000 0.947 174 N CB 1.155 39.538 38.487 -0.172 0.000 1.098 174 N HN 0.706 nan 8.380 nan 0.000 0.450 175 E N 1.927 122.007 120.200 -0.200 0.000 2.038 175 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 175 E C -0.784 175.749 176.600 -0.112 0.000 1.000 175 E CA 1.207 57.515 56.400 -0.153 0.000 0.803 175 E CB -0.648 28.951 29.700 -0.168 0.000 0.750 175 E HN 0.593 nan 8.360 nan 0.000 0.448 176 P HA -0.154 nan 4.420 nan 0.000 0.216 176 P C 1.209 178.466 177.300 -0.071 0.000 1.150 176 P CA 1.480 64.548 63.100 -0.053 0.000 0.837 176 P CB -0.031 31.648 31.700 -0.036 0.000 0.786 177 T N 0.264 114.706 114.554 -0.187 0.000 2.777 177 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 177 T C 2.121 176.626 174.700 -0.325 0.000 1.040 177 T CA 1.642 63.482 62.100 -0.433 0.000 1.141 177 T CB -0.784 67.683 68.868 -0.667 0.000 0.868 177 T HN 0.095 nan 8.240 nan 0.000 0.444 178 A N 1.514 124.214 122.820 -0.201 0.000 1.902 178 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 178 A C 2.643 180.211 177.584 -0.027 0.000 1.181 178 A CA 1.881 53.852 52.037 -0.110 0.000 0.623 178 A CB -1.112 17.839 19.000 -0.082 0.000 0.818 178 A HN 0.506 nan 8.150 nan 0.000 0.443 179 A N -0.175 122.644 122.820 -0.002 0.000 1.902 179 A HA 0.146 4.465 4.320 -0.002 0.000 0.217 179 A C 2.500 180.177 177.584 0.155 0.000 1.181 179 A CA 2.138 54.219 52.037 0.074 0.000 0.623 179 A CB -0.997 18.053 19.000 0.085 0.000 0.818 179 A HN 1.082 nan 8.150 nan 0.000 0.443 180 A N -0.220 122.687 122.820 0.144 0.000 1.930 180 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 180 A C 2.078 179.807 177.584 0.241 0.000 1.175 180 A CA 1.425 53.605 52.037 0.239 0.000 0.627 180 A CB -0.565 18.662 19.000 0.378 0.000 0.815 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 I N -0.298 120.370 120.570 0.163 0.000 2.394 181 I HA -0.242 3.927 4.170 -0.002 0.000 0.251 181 I C 2.885 179.062 176.117 0.101 0.000 1.136 181 I CA 0.825 62.209 61.300 0.140 0.000 1.425 181 I CB -0.278 37.752 38.000 0.049 0.000 1.079 181 I HN 0.363 nan 8.210 nan 0.000 0.425 182 A N 0.209 123.059 122.820 0.051 0.000 1.933 182 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 182 A C 1.761 179.163 177.584 -0.304 0.000 1.175 182 A CA 1.522 53.492 52.037 -0.112 0.000 0.628 182 A CB -0.791 17.997 19.000 -0.353 0.000 0.814 182 A HN 0.475 nan 8.150 nan 0.000 0.444 183 Y N -0.356 119.913 120.300 -0.053 0.000 2.470 183 Y HA 0.354 4.904 4.550 -0.002 0.000 0.284 183 Y C 1.729 177.636 175.900 0.012 0.000 1.188 183 Y CA 0.030 58.104 58.100 -0.043 0.000 1.269 183 Y CB -0.284 38.150 38.460 -0.044 0.000 1.094 183 Y HN 0.430 nan 8.280 nan 0.000 0.518 184 G N 0.507 109.389 108.800 0.135 0.000 2.203 184 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.263 184 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.263 184 G C 0.871 175.832 174.900 0.102 0.000 1.012 184 G CA 0.663 45.830 45.100 0.112 0.000 0.749 184 G HN 0.515 nan 8.290 nan 0.000 0.512 185 L N 0.512 121.813 121.223 0.131 0.000 2.610 185 L HA 0.095 4.434 4.340 -0.002 0.000 0.232 185 L C 2.297 179.172 176.870 0.009 0.000 1.149 185 L CA 1.074 55.958 54.840 0.073 0.000 0.872 185 L CB -0.175 41.942 42.059 0.097 0.000 0.992 185 L HN 0.482 nan 8.230 nan 0.000 0.447 186 D N -0.230 120.213 120.400 0.072 0.000 2.348 186 D HA -0.070 4.569 4.640 -0.002 0.000 0.211 186 D C 0.495 176.769 176.300 -0.043 0.000 0.998 186 D CA 0.001 53.999 54.000 -0.003 0.000 0.873 186 D CB 0.081 41.046 40.800 0.274 0.000 0.925 186 D HN 0.205 nan 8.370 nan 0.000 0.524 187 K N 0.919 121.312 120.400 -0.012 0.000 2.382 187 K HA 0.381 4.700 4.320 -0.002 0.000 0.275 187 K C 0.151 176.721 176.600 -0.050 0.000 1.009 187 K CA -0.336 55.941 56.287 -0.017 0.000 0.970 187 K CB 1.019 33.521 32.500 0.004 0.000 0.934 187 K HN 0.052 nan 8.250 nan 0.000 0.479 188 A N 2.148 124.941 122.820 -0.045 0.000 2.450 188 A HA 0.151 4.470 4.320 -0.002 0.000 0.255 188 A C 0.347 177.903 177.584 -0.046 0.000 1.096 188 A CA -0.292 51.712 52.037 -0.056 0.000 0.778 188 A CB 0.542 19.516 19.000 -0.042 0.000 1.031 188 A HN 0.567 nan 8.150 nan 0.000 0.494 189 V N 2.685 122.564 119.914 -0.058 0.000 3.070 189 V HA 0.522 4.641 4.120 -0.002 0.000 0.355 189 V C 0.937 177.002 176.094 -0.048 0.000 1.400 189 V CA 1.400 63.671 62.300 -0.048 0.000 1.170 189 V CB -0.668 31.123 31.823 -0.053 0.000 1.169 189 V HN 2.188 nan 8.190 nan 0.000 0.554 190 G N 1.453 110.225 108.800 -0.048 0.000 4.045 190 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.261 190 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.261 190 G C 0.597 175.467 174.900 -0.051 0.000 1.772 190 G CA -0.037 45.038 45.100 -0.041 0.000 1.264 190 G HN 1.670 nan 8.290 nan 0.000 0.609 191 A N 1.215 123.999 122.820 -0.060 0.000 2.242 191 A HA 0.691 5.010 4.320 -0.002 0.000 0.304 191 A C 0.594 178.113 177.584 -0.109 0.000 1.100 191 A CA 0.857 52.854 52.037 -0.067 0.000 0.860 191 A CB 0.274 19.246 19.000 -0.048 0.000 1.168 191 A HN 1.421 nan 8.150 nan 0.000 0.503 192 E N 0.514 120.652 120.200 -0.104 0.000 2.390 192 E HA 0.410 4.759 4.350 -0.002 0.000 0.261 192 E C -0.789 175.666 176.600 -0.240 0.000 1.076 192 E CA -0.389 55.928 56.400 -0.137 0.000 0.905 192 E CB 0.597 30.248 29.700 -0.081 0.000 0.984 192 E HN 0.400 nan 8.360 nan 0.000 0.427 193 R N 2.299 122.625 120.500 -0.289 0.000 2.621 193 R HA 0.362 4.702 4.340 -0.002 0.000 0.292 193 R C -0.910 175.287 176.300 -0.172 0.000 0.969 193 R CA -1.025 54.773 56.100 -0.504 0.000 0.887 193 R CB 1.501 31.536 30.300 -0.442 0.000 1.180 193 R HN 0.624 nan 8.270 nan 0.000 0.450 194 N N 1.639 120.409 118.700 0.116 0.000 2.426 194 N HA 0.267 5.006 4.740 -0.002 0.000 0.257 194 N C -0.653 174.960 175.510 0.172 0.000 1.002 194 N CA -0.287 52.887 53.050 0.206 0.000 0.942 194 N CB 2.168 40.815 38.487 0.267 0.000 1.112 194 N HN 0.157 nan 8.380 nan 0.000 0.499 195 V N 2.956 122.924 119.914 0.090 0.000 2.495 195 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 195 V C 0.087 176.216 176.094 0.059 0.000 1.031 195 V CA -0.900 61.436 62.300 0.061 0.000 0.871 195 V CB 2.145 34.007 31.823 0.065 0.000 0.988 195 V HN 0.485 nan 8.190 nan 0.000 0.432 196 L N 5.905 127.138 121.223 0.018 0.000 2.296 196 L HA 0.613 4.952 4.340 -0.002 0.000 0.286 196 L C -0.948 175.948 176.870 0.043 0.000 1.023 196 L CA -0.426 54.438 54.840 0.040 0.000 0.812 196 L CB 0.998 43.074 42.059 0.028 0.000 1.223 196 L HN 0.453 nan 8.230 nan 0.000 0.421 197 I N 5.585 126.200 120.570 0.074 0.000 2.312 197 I HA 0.193 4.362 4.170 -0.002 0.000 0.290 197 I C -0.612 175.587 176.117 0.136 0.000 1.008 197 I CA -0.171 61.182 61.300 0.087 0.000 1.226 197 I CB 0.975 39.007 38.000 0.054 0.000 1.371 197 I HN 0.536 nan 8.210 nan 0.000 0.468 198 F N 5.982 125.954 119.950 0.036 0.000 2.313 198 F HA 0.347 4.873 4.527 -0.001 0.000 0.369 198 F C 0.424 176.312 175.800 0.146 0.000 1.109 198 F CA -0.164 57.904 58.000 0.113 0.000 1.132 198 F CB 0.929 40.006 39.000 0.128 0.000 1.291 198 F HN 0.424 nan 8.300 nan 0.000 0.496 199 S N 7.069 122.741 115.700 -0.046 0.000 2.448 199 S HA 0.595 5.064 4.470 -0.002 0.000 0.320 199 S C -1.318 173.342 174.600 0.101 0.000 1.071 199 S CA -0.583 57.641 58.200 0.040 0.000 1.113 199 S CB 0.593 63.794 63.200 0.002 0.000 0.972 199 S HN 0.646 nan 8.310 nan 0.000 0.465 200 L N 6.353 127.678 121.223 0.171 0.000 2.442 200 L HA 0.736 5.076 4.340 -0.002 0.000 0.261 200 L C 0.413 177.386 176.870 0.172 0.000 1.000 200 L CA 0.042 55.002 54.840 0.200 0.000 0.882 200 L CB 0.939 43.103 42.059 0.174 0.000 1.207 200 L HN 0.756 nan 8.230 nan 0.000 0.443 201 G N 2.039 110.926 108.800 0.144 0.000 2.829 201 G HA2 0.408 4.367 3.960 -0.002 0.000 0.173 201 G HA3 0.408 4.367 3.960 -0.002 0.000 0.173 201 G C 0.650 175.627 174.900 0.128 0.000 1.476 201 G CA 0.034 45.217 45.100 0.138 0.000 1.072 201 G HN 0.658 nan 8.290 nan 0.000 0.577 202 G N -1.411 107.479 108.800 0.149 0.000 2.744 202 G HA2 0.358 4.317 3.960 -0.002 0.000 0.211 202 G HA3 0.358 4.317 3.960 -0.002 0.000 0.211 202 G C 1.074 176.021 174.900 0.079 0.000 1.146 202 G CA 1.318 46.496 45.100 0.132 0.000 0.787 202 G HN 1.018 nan 8.290 nan 0.000 0.534 203 G N -0.646 108.212 108.800 0.095 0.000 2.663 203 G HA2 0.362 4.321 3.960 -0.002 0.000 0.200 203 G HA3 0.362 4.321 3.960 -0.002 0.000 0.200 203 G C 0.458 175.394 174.900 0.061 0.000 1.114 203 G CA 0.953 46.106 45.100 0.088 0.000 0.861 203 G HN 0.669 nan 8.290 nan 0.000 0.702 204 T N -2.107 112.493 114.554 0.077 0.000 2.906 204 T HA 0.691 5.040 4.350 -0.002 0.000 0.295 204 T C -1.718 173.074 174.700 0.153 0.000 1.075 204 T CA -0.922 61.226 62.100 0.080 0.000 1.005 204 T CB 2.733 71.647 68.868 0.077 0.000 1.136 204 T HN 0.180 nan 8.240 nan 0.000 0.498 205 F N 1.603 121.524 119.950 -0.049 0.000 2.493 205 F HA 0.755 5.281 4.527 -0.001 0.000 0.329 205 F C -1.259 174.482 175.800 -0.099 0.000 1.126 205 F CA -1.311 56.630 58.000 -0.098 0.000 0.937 205 F CB 1.709 40.648 39.000 -0.103 0.000 1.146 205 F HN 0.888 nan 8.300 nan 0.000 0.442 206 D N 4.233 124.305 120.400 -0.546 0.000 2.934 206 D HA 0.624 5.263 4.640 -0.002 0.000 0.230 206 D C -1.948 173.966 176.300 -0.642 0.000 1.204 206 D CA -0.345 53.316 54.000 -0.566 0.000 0.873 206 D CB 2.404 43.112 40.800 -0.153 0.000 1.645 206 D HN 0.329 nan 8.370 nan 0.000 0.502 207 V N 2.738 122.321 119.914 -0.552 0.000 2.407 207 V HA 0.598 4.718 4.120 -0.002 0.000 0.291 207 V C -0.444 175.577 176.094 -0.122 0.000 1.018 207 V CA -0.596 61.522 62.300 -0.303 0.000 0.842 207 V CB 1.498 33.165 31.823 -0.260 0.000 0.996 207 V HN 0.630 nan 8.190 nan 0.000 0.426 208 S N 5.618 121.294 115.700 -0.040 0.000 2.500 208 S HA 0.714 5.183 4.470 -0.002 0.000 0.301 208 S C -0.520 174.108 174.600 0.046 0.000 1.092 208 S CA -0.473 57.730 58.200 0.005 0.000 1.030 208 S CB 1.639 64.841 63.200 0.004 0.000 1.031 208 S HN 0.541 nan 8.310 nan 0.000 0.483 209 I N 3.596 124.202 120.570 0.060 0.000 2.378 209 I HA 0.446 4.615 4.170 -0.002 0.000 0.291 209 I C -0.902 175.266 176.117 0.085 0.000 0.992 209 I CA -0.562 60.786 61.300 0.081 0.000 1.154 209 I CB 1.154 39.209 38.000 0.092 0.000 1.315 209 I HN 0.323 nan 8.210 nan 0.000 0.448 210 L N 5.283 126.565 121.223 0.100 0.000 2.354 210 L HA 0.618 4.957 4.340 -0.002 0.000 0.269 210 L C -0.389 176.529 176.870 0.081 0.000 1.005 210 L CA -0.611 54.301 54.840 0.120 0.000 0.819 210 L CB 2.252 44.437 42.059 0.209 0.000 1.311 210 L HN 0.453 nan 8.230 nan 0.000 0.423 211 T N 3.001 117.586 114.554 0.052 0.000 2.792 211 T HA 0.643 4.992 4.350 -0.002 0.000 0.280 211 T C -0.338 174.310 174.700 -0.086 0.000 0.990 211 T CA -0.257 61.841 62.100 -0.004 0.000 0.960 211 T CB 1.130 70.005 68.868 0.011 0.000 0.939 211 T HN 0.265 nan 8.240 nan 0.000 0.439 212 I N 2.749 123.209 120.570 -0.185 0.000 2.433 212 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 212 I C -0.009 175.953 176.117 -0.259 0.000 1.001 212 I CA -0.669 60.417 61.300 -0.357 0.000 1.119 212 I CB 1.922 39.576 38.000 -0.577 0.000 1.289 212 I HN 0.557 nan 8.210 nan 0.000 0.438 213 E N 5.973 126.035 120.200 -0.230 0.000 2.311 213 E HA 0.162 4.511 4.350 -0.002 0.000 0.281 213 E C -1.281 175.242 176.600 -0.129 0.000 0.905 213 E CA -0.467 55.842 56.400 -0.153 0.000 0.778 213 E CB 1.202 30.843 29.700 -0.099 0.000 1.240 213 E HN 0.660 nan 8.360 nan 0.000 0.410 214 D N 3.411 123.745 120.400 -0.109 0.000 2.723 214 D HA -0.207 4.432 4.640 -0.002 0.000 0.236 214 D C 0.700 176.954 176.300 -0.077 0.000 1.138 214 D CA 1.548 55.503 54.000 -0.075 0.000 0.676 214 D CB -1.212 39.559 40.800 -0.049 0.000 1.069 214 D HN 1.020 nan 8.370 nan 0.000 0.430 215 G N -0.491 108.233 108.800 -0.126 0.000 2.175 215 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.265 215 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.265 215 G C 0.406 175.263 174.900 -0.072 0.000 0.979 215 G CA 0.534 45.572 45.100 -0.103 0.000 0.663 215 G HN 0.574 nan 8.290 nan 0.000 0.533 216 I N 0.663 121.163 120.570 -0.117 0.000 2.321 216 I HA 0.502 4.671 4.170 -0.002 0.000 0.291 216 I C 0.019 176.084 176.117 -0.086 0.000 0.998 216 I CA -0.988 60.306 61.300 -0.010 0.000 1.227 216 I CB 0.799 38.799 38.000 0.001 0.000 1.368 216 I HN -0.088 nan 8.210 nan 0.000 0.466 217 F N 4.437 124.383 119.950 -0.006 0.000 2.385 217 F HA 0.398 4.925 4.527 -0.001 0.000 0.336 217 F C 0.575 176.375 175.800 0.001 0.000 1.100 217 F CA -0.507 57.491 58.000 -0.003 0.000 1.116 217 F CB 0.927 39.925 39.000 -0.004 0.000 1.166 217 F HN 0.417 nan 8.300 nan 0.000 0.511 218 E N 2.127 122.429 120.200 0.169 0.000 2.255 218 E HA 0.348 4.697 4.350 -0.002 0.000 0.256 218 E C -1.616 175.047 176.600 0.105 0.000 0.887 218 E CA -0.541 55.922 56.400 0.106 0.000 0.782 218 E CB 1.658 31.392 29.700 0.057 0.000 1.214 218 E HN 0.412 nan 8.360 nan 0.000 0.417 219 V N 5.880 125.850 119.914 0.094 0.000 2.403 219 V HA -0.026 4.093 4.120 -0.002 0.000 0.265 219 V C 1.291 177.424 176.094 0.065 0.000 1.034 219 V CA 0.291 62.638 62.300 0.078 0.000 1.036 219 V CB 0.586 32.444 31.823 0.059 0.000 1.032 219 V HN 0.662 nan 8.190 nan 0.000 0.478 220 K N 3.327 123.767 120.400 0.066 0.000 2.031 220 K HA 0.007 4.327 4.320 -0.002 0.000 0.205 220 K C 0.835 177.467 176.600 0.053 0.000 1.049 220 K CA 1.152 57.474 56.287 0.058 0.000 0.939 220 K CB 0.137 32.675 32.500 0.063 0.000 0.717 220 K HN 0.887 nan 8.250 nan 0.000 0.438 221 S N -1.958 113.774 115.700 0.054 0.000 2.588 221 S HA 0.552 5.021 4.470 -0.002 0.000 0.269 221 S C -1.003 173.619 174.600 0.037 0.000 1.157 221 S CA -0.734 57.493 58.200 0.045 0.000 0.824 221 S CB 1.690 64.916 63.200 0.044 0.000 1.126 221 S HN 0.133 nan 8.310 nan 0.000 0.464 222 T N -1.370 113.201 114.554 0.027 0.000 2.916 222 T HA 0.918 5.268 4.350 -0.002 0.000 0.298 222 T C -0.325 174.359 174.700 -0.027 0.000 1.031 222 T CA -0.322 61.785 62.100 0.012 0.000 0.993 222 T CB 1.182 70.091 68.868 0.068 0.000 1.045 222 T HN 1.841 nan 8.240 nan 0.000 0.454 223 A N 1.119 123.884 122.820 -0.091 0.000 2.567 223 A HA 1.114 5.433 4.320 -0.002 0.000 0.289 223 A C 0.270 177.692 177.584 -0.269 0.000 1.177 223 A CA -0.310 51.646 52.037 -0.134 0.000 0.694 223 A CB 1.172 20.111 19.000 -0.101 0.000 1.292 223 A HN 2.334 nan 8.150 nan 0.000 0.425 224 G N -0.892 107.746 108.800 -0.270 0.000 2.278 224 G HA2 0.454 4.413 3.960 -0.002 0.000 0.265 224 G HA3 0.454 4.413 3.960 -0.002 0.000 0.265 224 G C -2.180 172.660 174.900 -0.100 0.000 1.329 224 G CA 0.266 45.126 45.100 -0.401 0.000 1.017 224 G HN 1.362 nan 8.290 nan 0.000 0.472 225 D N -0.570 119.819 120.400 -0.019 0.000 2.591 225 D HA 0.472 5.111 4.640 -0.002 0.000 0.222 225 D C 1.414 177.723 176.300 0.016 0.000 1.360 225 D CA 0.535 54.573 54.000 0.062 0.000 0.967 225 D CB 1.043 41.956 40.800 0.188 0.000 1.456 225 D HN 0.758 nan 8.370 nan 0.000 0.588 226 T N 0.003 114.501 114.554 -0.094 0.000 3.098 226 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 226 T C 0.805 175.259 174.700 -0.409 0.000 1.145 226 T CA 0.935 62.899 62.100 -0.227 0.000 1.092 226 T CB -0.165 68.508 68.868 -0.326 0.000 0.908 226 T HN 0.429 nan 8.240 nan 0.000 0.526 227 H N -0.129 118.962 119.070 0.034 0.000 2.505 227 H HA 0.533 5.088 4.556 -0.001 0.000 0.260 227 H C -0.864 174.464 175.328 -0.001 0.000 1.168 227 H CA -0.683 55.372 56.048 0.012 0.000 0.945 227 H CB 0.446 30.194 29.762 -0.023 0.000 1.800 227 H HN 0.249 nan 8.280 nan 0.000 0.586 228 L N 0.559 121.824 121.223 0.070 0.000 2.439 228 L HA 0.691 5.030 4.340 -0.002 0.000 0.270 228 L C -0.344 176.500 176.870 -0.043 0.000 0.972 228 L CA -0.200 54.648 54.840 0.015 0.000 0.836 228 L CB 1.715 43.819 42.059 0.075 0.000 1.255 228 L HN 0.276 nan 8.230 nan 0.000 0.404 229 G N 1.867 110.535 108.800 -0.220 0.000 2.606 229 G HA2 0.425 4.384 3.960 -0.002 0.000 0.300 229 G HA3 0.425 4.384 3.960 -0.002 0.000 0.300 229 G C 0.289 174.819 174.900 -0.618 0.000 1.360 229 G CA -0.121 44.830 45.100 -0.249 0.000 0.783 229 G HN 0.804 nan 8.290 nan 0.000 0.484 230 G N -0.519 108.094 108.800 -0.313 0.000 2.469 230 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.220 230 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.220 230 G C 1.213 176.036 174.900 -0.129 0.000 1.136 230 G CA 1.616 46.611 45.100 -0.175 0.000 0.759 230 G HN 0.663 nan 8.290 nan 0.000 0.562 231 E N 0.355 120.510 120.200 -0.074 0.000 2.209 231 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 231 E C 1.850 178.429 176.600 -0.035 0.000 0.993 231 E CA 0.955 57.355 56.400 0.000 0.000 0.819 231 E CB 0.034 29.754 29.700 0.033 0.000 0.745 231 E HN 0.384 nan 8.360 nan 0.000 0.477 232 D N -0.212 120.075 120.400 -0.188 0.000 2.224 232 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 232 D C 1.482 177.780 176.300 -0.003 0.000 0.965 232 D CA 0.734 54.649 54.000 -0.142 0.000 0.852 232 D CB -0.028 40.637 40.800 -0.226 0.000 0.947 232 D HN 0.181 nan 8.370 nan 0.000 0.494 233 F N 1.735 121.761 119.950 0.127 0.000 2.259 233 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 233 F C 2.057 177.981 175.800 0.206 0.000 1.088 233 F CA 0.327 58.417 58.000 0.151 0.000 1.358 233 F CB -0.670 38.529 39.000 0.331 0.000 1.040 233 F HN -0.136 nan 8.300 nan 0.000 0.505 234 D N 0.116 120.719 120.400 0.339 0.000 2.144 234 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 234 D C 1.764 178.187 176.300 0.204 0.000 0.978 234 D CA 1.062 55.225 54.000 0.271 0.000 0.833 234 D CB -0.749 40.167 40.800 0.194 0.000 0.961 234 D HN 0.389 nan 8.370 nan 0.000 0.470 235 N N 0.573 119.358 118.700 0.143 0.000 2.104 235 N HA -0.129 4.611 4.740 -0.002 0.000 0.190 235 N C 1.830 177.398 175.510 0.097 0.000 1.024 235 N CA 0.602 53.711 53.050 0.099 0.000 0.853 235 N CB 0.149 38.668 38.487 0.054 0.000 1.008 235 N HN 0.010 nan 8.380 nan 0.000 0.424 236 R N 0.880 121.437 120.500 0.096 0.000 2.096 236 R HA -0.032 4.307 4.340 -0.002 0.000 0.235 236 R C 2.072 178.412 176.300 0.067 0.000 1.127 236 R CA 1.120 57.248 56.100 0.045 0.000 0.968 236 R CB -0.588 29.701 30.300 -0.017 0.000 0.861 236 R HN 0.431 nan 8.270 nan 0.000 0.440 237 M N -0.128 119.559 119.600 0.145 0.000 2.175 237 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 237 M C 2.325 178.763 176.300 0.230 0.000 1.063 237 M CA 1.168 56.575 55.300 0.179 0.000 1.119 237 M CB -0.311 32.489 32.600 0.333 0.000 1.377 237 M HN -0.148 nan 8.290 nan 0.000 0.415 238 V N 1.370 121.423 119.914 0.232 0.000 2.255 238 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 238 V C 1.746 177.938 176.094 0.163 0.000 1.051 238 V CA 2.297 64.733 62.300 0.226 0.000 1.018 238 V CB -1.035 30.877 31.823 0.148 0.000 0.641 238 V HN 0.544 nan 8.190 nan 0.000 0.445 239 N N -0.841 117.922 118.700 0.104 0.000 2.149 239 N HA -0.252 4.487 4.740 -0.002 0.000 0.188 239 N C 1.900 177.449 175.510 0.065 0.000 1.019 239 N CA 1.364 54.453 53.050 0.065 0.000 0.857 239 N CB -0.273 38.240 38.487 0.043 0.000 0.997 239 N HN 0.626 nan 8.380 nan 0.000 0.426 240 H N 0.323 119.352 119.070 -0.069 0.000 2.321 240 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 240 H C 1.368 176.615 175.328 -0.134 0.000 1.087 240 H CA 1.678 57.619 56.048 -0.179 0.000 1.319 240 H CB -0.204 29.335 29.762 -0.372 0.000 1.379 240 H HN 0.144 nan 8.280 nan 0.000 0.501 241 F N -0.303 119.701 119.950 0.089 0.000 2.456 241 F HA 0.053 4.579 4.527 -0.002 0.000 0.298 241 F C 2.365 178.158 175.800 -0.011 0.000 1.104 241 F CA 0.427 58.489 58.000 0.103 0.000 1.435 241 F CB -0.352 38.854 39.000 0.344 0.000 1.078 241 F HN 0.207 nan 8.300 nan 0.000 0.546 242 I N -0.347 120.290 120.570 0.113 0.000 2.252 242 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 242 I C 2.611 178.740 176.117 0.019 0.000 1.102 242 I CA 1.204 62.503 61.300 -0.001 0.000 1.385 242 I CB -0.649 37.337 38.000 -0.023 0.000 1.064 242 I HN 0.086 nan 8.210 nan 0.000 0.414 243 A N 0.380 123.205 122.820 0.009 0.000 1.902 243 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 243 A C 2.293 179.884 177.584 0.010 0.000 1.181 243 A CA 1.993 54.028 52.037 -0.004 0.000 0.623 243 A CB -0.653 18.331 19.000 -0.026 0.000 0.818 243 A HN 0.521 nan 8.150 nan 0.000 0.443 244 E N -1.490 118.721 120.200 0.019 0.000 2.077 244 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 244 E C 1.741 178.420 176.600 0.132 0.000 0.989 244 E CA 1.300 57.756 56.400 0.093 0.000 0.800 244 E CB -0.278 29.563 29.700 0.236 0.000 0.746 244 E HN 0.561 nan 8.360 nan 0.000 0.452 245 F N 1.586 121.506 119.950 -0.050 0.000 2.234 245 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 245 F C 2.212 177.984 175.800 -0.048 0.000 1.087 245 F CA 1.505 59.430 58.000 -0.124 0.000 1.340 245 F CB -0.018 38.718 39.000 -0.440 0.000 1.031 245 F HN -0.106 nan 8.300 nan 0.000 0.500 246 K N 0.022 120.529 120.400 0.179 0.000 2.057 246 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 246 K C 2.334 178.942 176.600 0.014 0.000 1.050 246 K CA 1.036 57.389 56.287 0.110 0.000 0.935 246 K CB -0.051 32.483 32.500 0.057 0.000 0.715 246 K HN 0.183 nan 8.250 nan 0.000 0.439 247 R N -0.079 120.409 120.500 -0.019 0.000 2.070 247 R HA -0.108 4.231 4.340 -0.002 0.000 0.233 247 R C 2.367 178.594 176.300 -0.122 0.000 1.137 247 R CA 1.471 57.541 56.100 -0.050 0.000 0.945 247 R CB -0.386 29.892 30.300 -0.038 0.000 0.845 247 R HN 0.216 nan 8.270 nan 0.000 0.430 248 A N 0.517 123.190 122.820 -0.245 0.000 1.968 248 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 248 A C 1.278 178.494 177.584 -0.614 0.000 1.169 248 A CA 1.154 52.909 52.037 -0.469 0.000 0.638 248 A CB -0.195 18.409 19.000 -0.660 0.000 0.812 248 A HN 0.342 nan 8.150 nan 0.000 0.446 249 H N -2.237 116.712 119.070 -0.202 0.000 2.893 249 H HA 0.452 5.007 4.556 -0.002 0.000 0.270 249 H C 1.090 176.409 175.328 -0.015 0.000 1.095 249 H CA 0.283 56.236 56.048 -0.158 0.000 1.186 249 H CB 0.122 29.667 29.762 -0.361 0.000 1.562 249 H HN 0.620 nan 8.280 nan 0.000 0.536 250 A N 1.435 124.296 122.820 0.069 0.000 2.832 250 A HA -0.264 4.055 4.320 -0.002 0.000 0.280 250 A C 0.042 177.699 177.584 0.122 0.000 1.464 250 A CA 1.155 53.239 52.037 0.077 0.000 0.804 250 A CB -2.162 16.874 19.000 0.060 0.000 1.020 250 A HN 0.418 nan 8.150 nan 0.000 0.563 251 K N -0.353 120.157 120.400 0.183 0.000 2.482 251 K HA 0.460 4.779 4.320 -0.002 0.000 0.251 251 K C -1.208 175.416 176.600 0.039 0.000 0.936 251 K CA -0.694 55.691 56.287 0.162 0.000 0.791 251 K CB 1.752 34.439 32.500 0.310 0.000 1.213 251 K HN 0.350 nan 8.250 nan 0.000 0.428 252 D N 3.146 123.483 120.400 -0.105 0.000 2.317 252 D HA 0.159 4.798 4.640 -0.002 0.000 0.234 252 D C 0.803 176.824 176.300 -0.464 0.000 1.112 252 D CA -0.640 53.244 54.000 -0.193 0.000 0.840 252 D CB 0.765 41.506 40.800 -0.097 0.000 1.078 252 D HN 0.598 nan 8.370 nan 0.000 0.486 253 I N 0.660 120.876 120.570 -0.592 0.000 3.793 253 I HA 0.077 4.246 4.170 -0.002 0.000 0.315 253 I C 1.123 177.044 176.117 -0.326 0.000 1.275 253 I CA -0.265 60.584 61.300 -0.751 0.000 1.214 253 I CB 0.139 37.648 38.000 -0.819 0.000 1.018 253 I HN 0.113 nan 8.210 nan 0.000 0.439 254 S N 1.869 117.441 115.700 -0.214 0.000 2.392 254 S HA -0.173 4.296 4.470 -0.002 0.000 0.232 254 S C 1.674 176.242 174.600 -0.054 0.000 1.041 254 S CA 1.810 59.948 58.200 -0.104 0.000 1.026 254 S CB -0.292 62.866 63.200 -0.070 0.000 0.845 254 S HN 0.589 nan 8.310 nan 0.000 0.465 255 E N 0.942 121.117 120.200 -0.041 0.000 2.489 255 E HA 0.104 4.453 4.350 -0.002 0.000 0.193 255 E C 0.379 177.001 176.600 0.037 0.000 1.057 255 E CA -0.038 56.366 56.400 0.007 0.000 0.866 255 E CB -0.272 29.441 29.700 0.020 0.000 0.916 255 E HN 0.316 nan 8.360 nan 0.000 0.500 256 N N 1.929 120.655 118.700 0.043 0.000 2.602 256 N HA 0.024 4.763 4.740 -0.002 0.000 0.238 256 N C 0.652 176.190 175.510 0.047 0.000 1.084 256 N CA 0.021 53.123 53.050 0.087 0.000 0.952 256 N CB 0.410 39.019 38.487 0.203 0.000 1.244 256 N HN -0.065 nan 8.380 nan 0.000 0.512 257 K N 1.573 122.002 120.400 0.047 0.000 2.173 257 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 257 K C 1.699 178.327 176.600 0.046 0.000 1.046 257 K CA 1.383 57.698 56.287 0.047 0.000 0.929 257 K CB 0.216 32.752 32.500 0.059 0.000 0.720 257 K HN 0.437 nan 8.250 nan 0.000 0.453 258 R N 0.336 120.864 120.500 0.046 0.000 2.100 258 R HA -0.002 4.337 4.340 -0.002 0.000 0.220 258 R C 2.190 178.508 176.300 0.031 0.000 1.091 258 R CA 1.019 57.144 56.100 0.041 0.000 0.986 258 R CB -0.082 30.242 30.300 0.040 0.000 0.888 258 R HN 0.164 nan 8.270 nan 0.000 0.444 259 A N 0.304 123.142 122.820 0.030 0.000 1.933 259 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 259 A C 2.145 179.713 177.584 -0.026 0.000 1.175 259 A CA 1.456 53.495 52.037 0.003 0.000 0.628 259 A CB -0.424 18.584 19.000 0.014 0.000 0.814 259 A HN 0.214 nan 8.150 nan 0.000 0.444 260 V N -0.397 119.506 119.914 -0.017 0.000 2.427 260 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 260 V C 2.645 178.753 176.094 0.023 0.000 1.051 260 V CA 2.232 64.527 62.300 -0.008 0.000 1.048 260 V CB -0.718 31.105 31.823 0.000 0.000 0.666 260 V HN 0.556 nan 8.190 nan 0.000 0.456 261 R N 0.410 120.927 120.500 0.029 0.000 2.073 261 R HA -0.013 4.326 4.340 -0.002 0.000 0.229 261 R C 2.380 178.698 176.300 0.031 0.000 1.120 261 R CA 1.373 57.494 56.100 0.035 0.000 0.967 261 R CB -0.383 29.940 30.300 0.038 0.000 0.862 261 R HN 0.415 nan 8.270 nan 0.000 0.436 262 R N -0.341 120.175 120.500 0.027 0.000 2.115 262 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 262 R C 1.960 178.283 176.300 0.038 0.000 1.111 262 R CA 1.238 57.354 56.100 0.027 0.000 0.976 262 R CB -0.426 29.890 30.300 0.026 0.000 0.870 262 R HN 0.161 nan 8.270 nan 0.000 0.445 263 L N 0.939 122.187 121.223 0.043 0.000 2.131 263 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 263 L C 2.331 179.263 176.870 0.104 0.000 1.087 263 L CA 1.576 56.462 54.840 0.077 0.000 0.767 263 L CB -0.366 41.730 42.059 0.061 0.000 0.917 263 L HN -0.041 nan 8.230 nan 0.000 0.441 264 R N -1.178 119.373 120.500 0.085 0.000 2.081 264 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 264 R C 1.956 178.306 176.300 0.083 0.000 1.131 264 R CA 1.919 58.077 56.100 0.096 0.000 0.960 264 R CB -0.350 29.993 30.300 0.071 0.000 0.856 264 R HN 0.391 nan 8.270 nan 0.000 0.436 265 T N 0.514 115.099 114.554 0.053 0.000 2.746 265 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 265 T C 1.754 176.476 174.700 0.036 0.000 1.039 265 T CA 1.332 63.453 62.100 0.034 0.000 1.142 265 T CB -0.210 68.666 68.868 0.012 0.000 0.866 265 T HN 0.447 nan 8.240 nan 0.000 0.444 266 A N 0.363 123.206 122.820 0.038 0.000 1.930 266 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 266 A C 2.653 180.264 177.584 0.045 0.000 1.175 266 A CA 1.275 53.323 52.037 0.018 0.000 0.627 266 A CB -1.173 17.828 19.000 0.002 0.000 0.815 266 A HN 0.627 nan 8.150 nan 0.000 0.443 267 C N -0.876 118.491 119.300 0.111 0.000 2.440 267 C HA -0.041 4.418 4.460 -0.002 0.000 0.278 267 C C 2.669 177.733 174.990 0.124 0.000 1.295 267 C CA 1.078 60.203 59.018 0.177 0.000 1.738 267 C CB -0.786 27.116 27.740 0.271 0.000 1.987 267 C HN 0.687 nan 8.230 nan 0.000 0.492 268 E N 1.341 121.603 120.200 0.104 0.000 2.077 268 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 268 E C 2.302 178.925 176.600 0.038 0.000 0.989 268 E CA 1.195 57.648 56.400 0.089 0.000 0.800 268 E CB -0.354 29.398 29.700 0.088 0.000 0.746 268 E HN 0.611 nan 8.360 nan 0.000 0.452 269 R N -0.109 120.404 120.500 0.020 0.000 2.092 269 R HA -0.042 4.297 4.340 -0.002 0.000 0.231 269 R C 2.282 178.562 176.300 -0.032 0.000 1.119 269 R CA 1.303 57.397 56.100 -0.010 0.000 0.970 269 R CB -0.225 30.065 30.300 -0.016 0.000 0.864 269 R HN 0.144 nan 8.270 nan 0.000 0.440 270 A N 1.209 124.014 122.820 -0.025 0.000 1.898 270 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 270 A C 2.045 179.553 177.584 -0.126 0.000 1.181 270 A CA 1.500 53.509 52.037 -0.047 0.000 0.620 270 A CB -0.482 18.523 19.000 0.008 0.000 0.819 270 A HN 0.383 nan 8.150 nan 0.000 0.442 271 K N -0.170 120.135 120.400 -0.159 0.000 2.032 271 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 271 K C 2.246 178.687 176.600 -0.265 0.000 1.048 271 K CA 1.656 57.718 56.287 -0.375 0.000 0.927 271 K CB -0.236 32.149 32.500 -0.192 0.000 0.712 271 K HN 0.451 nan 8.250 nan 0.000 0.441 272 R N -0.224 120.205 120.500 -0.119 0.000 2.105 272 R HA -0.094 4.245 4.340 -0.002 0.000 0.239 272 R C 2.365 178.612 176.300 -0.088 0.000 1.135 272 R CA 1.858 57.910 56.100 -0.080 0.000 0.967 272 R CB -0.516 29.754 30.300 -0.050 0.000 0.861 272 R HN 0.289 nan 8.270 nan 0.000 0.442 273 T N 1.763 116.263 114.554 -0.091 0.000 2.788 273 T HA -0.052 4.297 4.350 -0.002 0.000 0.268 273 T C 1.754 176.403 174.700 -0.084 0.000 1.044 273 T CA 0.931 62.987 62.100 -0.074 0.000 1.139 273 T CB -0.096 68.734 68.868 -0.063 0.000 0.867 273 T HN 0.156 nan 8.240 nan 0.000 0.454 274 L N 1.043 122.183 121.223 -0.139 0.000 2.549 274 L HA -0.007 4.332 4.340 -0.002 0.000 0.230 274 L C 2.348 179.164 176.870 -0.088 0.000 1.162 274 L CA 0.507 55.267 54.840 -0.134 0.000 0.834 274 L CB -0.387 41.513 42.059 -0.265 0.000 0.947 274 L HN 0.202 nan 8.230 nan 0.000 0.452 275 S N -1.558 114.091 115.700 -0.085 0.000 2.501 275 S HA -0.003 4.466 4.470 -0.002 0.000 0.220 275 S C 1.925 176.507 174.600 -0.030 0.000 0.997 275 S CA 0.628 58.801 58.200 -0.045 0.000 0.919 275 S CB 0.301 63.477 63.200 -0.040 0.000 0.778 275 S HN 0.354 nan 8.310 nan 0.000 0.523 276 S N 0.193 115.874 115.700 -0.033 0.000 2.575 276 S HA 0.323 4.792 4.470 -0.002 0.000 0.230 276 S C 0.499 175.088 174.600 -0.018 0.000 1.062 276 S CA -0.325 57.861 58.200 -0.023 0.000 0.913 276 S CB 0.635 63.820 63.200 -0.024 0.000 0.837 276 S HN 0.246 nan 8.310 nan 0.000 0.487 277 S N 0.862 116.549 115.700 -0.021 0.000 2.634 277 S HA 0.377 4.846 4.470 -0.002 0.000 0.296 277 S C 0.842 175.438 174.600 -0.006 0.000 1.104 277 S CA -0.564 57.628 58.200 -0.013 0.000 0.920 277 S CB 1.723 64.914 63.200 -0.016 0.000 1.111 277 S HN 0.407 nan 8.310 nan 0.000 0.493 278 T N -1.293 113.264 114.554 0.004 0.000 3.129 278 T HA 0.125 4.474 4.350 -0.002 0.000 0.251 278 T C 0.265 174.979 174.700 0.024 0.000 1.117 278 T CA 0.066 62.176 62.100 0.018 0.000 1.034 278 T CB -0.239 68.641 68.868 0.020 0.000 0.968 278 T HN 0.623 nan 8.240 nan 0.000 0.526 279 Q N 0.361 120.170 119.800 0.014 0.000 2.462 279 Q HA 0.755 5.094 4.340 -0.002 0.000 0.285 279 Q C -1.992 174.011 176.000 0.005 0.000 1.035 279 Q CA -1.294 54.522 55.803 0.022 0.000 0.799 279 Q CB 1.856 30.609 28.738 0.025 0.000 1.452 279 Q HN 0.212 nan 8.270 nan 0.000 0.404 280 A N 0.880 123.707 122.820 0.012 0.000 2.486 280 A HA 0.725 5.044 4.320 -0.002 0.000 0.300 280 A C -1.089 176.486 177.584 -0.015 0.000 1.048 280 A CA -0.603 51.428 52.037 -0.010 0.000 0.696 280 A CB 2.007 20.993 19.000 -0.024 0.000 1.278 280 A HN 0.606 nan 8.150 nan 0.000 0.405 281 S N 1.752 117.422 115.700 -0.049 0.000 2.462 281 S HA 0.595 5.064 4.470 -0.002 0.000 0.294 281 S C -0.295 174.214 174.600 -0.151 0.000 1.144 281 S CA -0.442 57.705 58.200 -0.089 0.000 1.088 281 S CB 0.607 63.759 63.200 -0.081 0.000 1.009 281 S HN 0.495 nan 8.310 nan 0.000 0.484 282 I N 3.238 123.663 120.570 -0.243 0.000 2.354 282 I HA 0.403 4.572 4.170 -0.002 0.000 0.292 282 I C 0.014 175.875 176.117 -0.426 0.000 0.989 282 I CA -0.340 60.763 61.300 -0.330 0.000 1.188 282 I CB 1.218 38.909 38.000 -0.515 0.000 1.342 282 I HN 0.694 nan 8.210 nan 0.000 0.457 283 E N 7.379 127.320 120.200 -0.431 0.000 2.343 283 E HA 0.506 4.855 4.350 -0.002 0.000 0.260 283 E C -1.077 175.228 176.600 -0.492 0.000 0.908 283 E CA -0.304 55.639 56.400 -0.763 0.000 0.814 283 E CB 2.407 31.574 29.700 -0.888 0.000 1.302 283 E HN 0.427 nan 8.360 nan 0.000 0.408 284 I N 2.222 122.615 120.570 -0.295 0.000 2.410 284 I HA 0.269 4.439 4.170 -0.002 0.000 0.286 284 I C -0.549 175.649 176.117 0.135 0.000 1.009 284 I CA -1.009 60.277 61.300 -0.023 0.000 1.111 284 I CB 1.490 39.559 38.000 0.116 0.000 1.262 284 I HN 0.294 nan 8.210 nan 0.000 0.443 285 D N 4.570 125.046 120.400 0.127 0.000 2.308 285 D HA 0.059 4.698 4.640 -0.002 0.000 0.251 285 D C 0.572 176.965 176.300 0.155 0.000 1.127 285 D CA 0.504 54.628 54.000 0.207 0.000 0.876 285 D CB 1.297 42.188 40.800 0.152 0.000 1.176 285 D HN 0.609 nan 8.370 nan 0.000 0.446 286 S N 1.890 117.689 115.700 0.165 0.000 3.436 286 S HA -0.218 4.251 4.470 -0.002 0.000 0.393 286 S C 0.756 175.422 174.600 0.110 0.000 0.914 286 S CA -0.032 58.238 58.200 0.117 0.000 1.317 286 S CB -0.924 62.316 63.200 0.068 0.000 0.920 286 S HN 0.467 nan 8.310 nan 0.000 0.564 287 L N 3.272 124.590 121.223 0.158 0.000 2.162 287 L HA 0.460 4.799 4.340 -0.002 0.000 0.205 287 L C 0.290 177.200 176.870 0.067 0.000 1.086 287 L CA 1.626 56.523 54.840 0.094 0.000 0.778 287 L CB 0.076 42.191 42.059 0.093 0.000 0.928 287 L HN 0.798 nan 8.230 nan 0.000 0.446 288 Y N 0.127 120.379 120.300 -0.080 0.000 2.401 288 Y HA 0.304 4.853 4.550 -0.002 0.000 0.330 288 Y C -0.022 175.879 175.900 0.002 0.000 1.071 288 Y CA -1.384 56.650 58.100 -0.110 0.000 1.049 288 Y CB 0.874 39.149 38.460 -0.307 0.000 1.239 288 Y HN 0.313 nan 8.280 nan 0.000 0.437 289 E N 3.857 123.800 120.200 -0.428 0.000 2.403 289 E HA -0.278 4.072 4.350 -0.002 0.000 0.241 289 E C 0.994 177.546 176.600 -0.080 0.000 1.201 289 E CA 1.095 57.325 56.400 -0.283 0.000 0.721 289 E CB -1.276 28.243 29.700 -0.302 0.000 1.245 289 E HN 1.268 nan 8.360 nan 0.000 0.392 290 G N -0.197 108.582 108.800 -0.034 0.000 2.143 290 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 290 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 290 G C 0.231 175.159 174.900 0.046 0.000 0.991 290 G CA 0.358 45.464 45.100 0.010 0.000 0.689 290 G HN 0.431 nan 8.290 nan 0.000 0.522 291 I N 1.546 122.173 120.570 0.096 0.000 2.315 291 I HA 0.272 4.442 4.170 -0.002 0.000 0.291 291 I C -0.238 176.008 176.117 0.215 0.000 1.006 291 I CA -0.927 60.430 61.300 0.095 0.000 1.265 291 I CB 0.909 38.948 38.000 0.065 0.000 1.387 291 I HN -0.051 nan 8.210 nan 0.000 0.475 292 D N 5.509 126.025 120.400 0.193 0.000 2.339 292 D HA 0.149 4.788 4.640 -0.002 0.000 0.245 292 D C -0.738 175.883 176.300 0.535 0.000 1.115 292 D CA 0.224 54.435 54.000 0.352 0.000 0.917 292 D CB 1.658 42.654 40.800 0.326 0.000 1.192 292 D HN 0.223 nan 8.370 nan 0.000 0.428 293 F N 2.791 122.991 119.950 0.418 0.000 2.434 293 F HA 0.242 4.768 4.527 -0.002 0.000 0.367 293 F C -1.558 174.422 175.800 0.300 0.000 1.093 293 F CA -0.939 57.292 58.000 0.386 0.000 1.085 293 F CB 0.150 39.382 39.000 0.387 0.000 1.322 293 F HN 0.091 nan 8.300 nan 0.000 0.452 294 Y N 3.912 124.086 120.300 -0.210 0.000 2.334 294 Y HA 0.601 5.151 4.550 -0.001 0.000 0.336 294 Y C 0.580 176.221 175.900 -0.431 0.000 0.960 294 Y CA -0.646 57.284 58.100 -0.284 0.000 1.164 294 Y CB 1.694 40.086 38.460 -0.112 0.000 1.155 294 Y HN 0.617 nan 8.280 nan 0.000 0.478 295 T N 0.897 115.195 114.554 -0.427 0.000 2.630 295 T HA 0.776 5.125 4.350 -0.002 0.000 0.300 295 T C -1.179 173.379 174.700 -0.237 0.000 1.261 295 T CA -0.069 61.820 62.100 -0.352 0.000 1.060 295 T CB 0.824 69.343 68.868 -0.580 0.000 1.670 295 T HN 0.640 nan 8.240 nan 0.000 0.473 296 S N -0.133 115.515 115.700 -0.088 0.000 2.636 296 S HA 0.790 5.259 4.470 -0.002 0.000 0.268 296 S C -1.720 173.017 174.600 0.229 0.000 1.159 296 S CA -0.771 57.440 58.200 0.017 0.000 0.815 296 S CB 1.194 64.404 63.200 0.016 0.000 1.130 296 S HN 1.078 nan 8.310 nan 0.000 0.471 297 I N 1.265 121.968 120.570 0.223 0.000 2.841 297 I HA 0.611 4.780 4.170 -0.002 0.000 0.298 297 I C -0.710 175.499 176.117 0.153 0.000 1.304 297 I CA -0.374 61.092 61.300 0.276 0.000 1.019 297 I CB 2.308 40.569 38.000 0.435 0.000 1.282 297 I HN 1.118 nan 8.210 nan 0.000 0.432 298 T N 2.550 117.181 114.554 0.129 0.000 2.934 298 T HA 0.370 4.719 4.350 -0.002 0.000 0.283 298 T C 0.988 175.761 174.700 0.121 0.000 1.005 298 T CA -0.553 61.604 62.100 0.095 0.000 1.041 298 T CB 1.816 70.728 68.868 0.073 0.000 1.042 298 T HN 0.828 nan 8.240 nan 0.000 0.505 299 R N 0.756 121.320 120.500 0.107 0.000 2.081 299 R HA -0.089 4.251 4.340 -0.002 0.000 0.235 299 R C 2.417 178.826 176.300 0.181 0.000 1.131 299 R CA 1.594 57.792 56.100 0.164 0.000 0.960 299 R CB -1.035 29.331 30.300 0.109 0.000 0.856 299 R HN 0.829 nan 8.270 nan 0.000 0.436 300 A N 1.279 124.159 122.820 0.099 0.000 1.865 300 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 300 A C 2.186 179.787 177.584 0.028 0.000 1.191 300 A CA 1.800 53.871 52.037 0.056 0.000 0.623 300 A CB -0.642 18.378 19.000 0.033 0.000 0.826 300 A HN 0.385 nan 8.150 nan 0.000 0.444 301 R N -0.925 119.592 120.500 0.030 0.000 2.080 301 R HA -0.173 4.166 4.340 -0.002 0.000 0.236 301 R C 1.830 178.090 176.300 -0.067 0.000 1.137 301 R CA 2.170 58.244 56.100 -0.042 0.000 0.943 301 R CB -1.065 29.219 30.300 -0.027 0.000 0.846 301 R HN 0.496 nan 8.270 nan 0.000 0.431 302 F N 1.668 121.562 119.950 -0.094 0.000 2.091 302 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 302 F C 1.687 177.426 175.800 -0.103 0.000 1.103 302 F CA 2.235 60.187 58.000 -0.079 0.000 1.228 302 F CB -0.363 38.645 39.000 0.014 0.000 0.984 302 F HN 0.202 nan 8.300 nan 0.000 0.477 303 E N -0.222 119.876 120.200 -0.169 0.000 2.110 303 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 303 E C 2.168 178.557 176.600 -0.351 0.000 0.988 303 E CA 1.342 57.605 56.400 -0.228 0.000 0.804 303 E CB -0.424 29.298 29.700 0.037 0.000 0.745 303 E HN 0.640 nan 8.360 nan 0.000 0.458 304 E N 1.160 121.215 120.200 -0.241 0.000 2.072 304 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 304 E C 2.101 178.516 176.600 -0.308 0.000 0.985 304 E CA 0.585 56.847 56.400 -0.229 0.000 0.801 304 E CB 0.003 29.610 29.700 -0.155 0.000 0.750 304 E HN 0.218 nan 8.360 nan 0.000 0.452 305 L N 0.407 121.411 121.223 -0.364 0.000 2.265 305 L HA -0.137 4.202 4.340 -0.002 0.000 0.215 305 L C 1.092 177.700 176.870 -0.437 0.000 1.117 305 L CA 1.106 55.731 54.840 -0.358 0.000 0.782 305 L CB -0.185 41.666 42.059 -0.347 0.000 0.914 305 L HN 0.150 nan 8.230 nan 0.000 0.441 306 N N -1.397 116.870 118.700 -0.720 0.000 2.170 306 N HA 0.198 4.937 4.740 -0.002 0.000 0.222 306 N C 1.564 176.450 175.510 -1.040 0.000 1.218 306 N CA 0.484 52.936 53.050 -0.997 0.000 0.889 306 N CB 0.484 37.914 38.487 -1.762 0.000 1.083 306 N HN 0.094 nan 8.380 nan 0.000 0.520 307 A N 1.974 124.410 122.820 -0.639 0.000 1.896 307 A HA -0.328 3.991 4.320 -0.002 0.000 0.220 307 A C 1.892 179.346 177.584 -0.218 0.000 1.206 307 A CA 2.374 54.201 52.037 -0.349 0.000 0.647 307 A CB -0.673 18.207 19.000 -0.200 0.000 0.828 307 A HN 0.526 nan 8.150 nan 0.000 0.455 308 D N 0.157 120.443 120.400 -0.190 0.000 2.117 308 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 308 D C 1.958 178.224 176.300 -0.056 0.000 0.987 308 D CA 1.530 55.474 54.000 -0.093 0.000 0.829 308 D CB -0.797 39.957 40.800 -0.077 0.000 0.961 308 D HN 0.519 nan 8.370 nan 0.000 0.460 309 L N -0.744 120.419 121.223 -0.101 0.000 2.046 309 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 309 L C 2.750 179.724 176.870 0.173 0.000 1.077 309 L CA 0.878 55.746 54.840 0.045 0.000 0.747 309 L CB -0.485 41.655 42.059 0.134 0.000 0.896 309 L HN -0.099 nan 8.230 nan 0.000 0.432 310 F N 0.325 120.218 119.950 -0.096 0.000 2.075 310 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 310 F C 2.817 178.574 175.800 -0.072 0.000 1.113 310 F CA 1.282 59.200 58.000 -0.137 0.000 1.218 310 F CB -1.131 37.735 39.000 -0.223 0.000 0.984 310 F HN 0.012 nan 8.300 nan 0.000 0.472 311 R N 0.456 121.046 120.500 0.150 0.000 2.127 311 R HA -0.118 4.221 4.340 -0.002 0.000 0.238 311 R C 2.337 178.678 176.300 0.068 0.000 1.134 311 R CA 1.405 57.555 56.100 0.083 0.000 0.975 311 R CB -0.829 29.501 30.300 0.049 0.000 0.865 311 R HN 0.347 nan 8.270 nan 0.000 0.447 312 G N -0.537 108.301 108.800 0.064 0.000 2.498 312 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 312 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 312 G C 1.327 176.271 174.900 0.073 0.000 1.119 312 G CA 1.044 46.181 45.100 0.062 0.000 0.766 312 G HN 0.559 nan 8.290 nan 0.000 0.552 313 T N -0.707 113.865 114.554 0.030 0.000 3.007 313 T HA 0.078 4.427 4.350 -0.002 0.000 0.270 313 T C 2.222 177.067 174.700 0.241 0.000 1.107 313 T CA 0.500 62.586 62.100 -0.024 0.000 1.118 313 T CB -0.166 68.594 68.868 -0.180 0.000 0.889 313 T HN 0.234 nan 8.240 nan 0.000 0.506 314 L N 0.490 121.775 121.223 0.102 0.000 2.313 314 L HA 0.058 4.397 4.340 -0.002 0.000 0.214 314 L C 2.411 179.243 176.870 -0.064 0.000 1.119 314 L CA 0.707 55.511 54.840 -0.060 0.000 0.809 314 L CB -0.427 41.557 42.059 -0.124 0.000 0.933 314 L HN 0.177 nan 8.230 nan 0.000 0.449 315 D N 0.620 121.050 120.400 0.051 0.000 2.084 315 D HA -0.112 4.527 4.640 -0.002 0.000 0.196 315 D C -0.398 175.937 176.300 0.057 0.000 0.985 315 D CA 1.346 55.377 54.000 0.052 0.000 0.826 315 D CB -1.285 39.557 40.800 0.070 0.000 0.978 315 D HN 0.229 nan 8.370 nan 0.000 0.456 316 P HA -0.075 nan 4.420 nan 0.000 0.220 316 P C 1.701 179.018 177.300 0.028 0.000 1.148 316 P CA 0.572 63.707 63.100 0.058 0.000 0.803 316 P CB 0.193 31.929 31.700 0.060 0.000 0.782 317 V N 0.054 120.002 119.914 0.056 0.000 2.358 317 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 317 V C 2.246 178.330 176.094 -0.016 0.000 1.047 317 V CA 1.791 64.106 62.300 0.024 0.000 1.035 317 V CB -1.052 30.714 31.823 -0.096 0.000 0.658 317 V HN 0.184 nan 8.190 nan 0.000 0.452 318 E N 0.074 120.235 120.200 -0.065 0.000 2.077 318 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 318 E C 2.270 178.914 176.600 0.073 0.000 0.989 318 E CA 1.354 57.795 56.400 0.068 0.000 0.800 318 E CB -0.148 29.615 29.700 0.104 0.000 0.746 318 E HN 0.511 nan 8.360 nan 0.000 0.452 319 K N 0.792 121.220 120.400 0.047 0.000 2.097 319 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 319 K C 2.103 178.728 176.600 0.041 0.000 1.050 319 K CA 1.050 57.361 56.287 0.041 0.000 0.938 319 K CB -0.052 32.464 32.500 0.026 0.000 0.718 319 K HN 0.067 nan 8.250 nan 0.000 0.442 320 A N 1.317 124.161 122.820 0.041 0.000 1.877 320 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 320 A C 2.095 179.724 177.584 0.076 0.000 1.186 320 A CA 1.279 53.344 52.037 0.047 0.000 0.620 320 A CB -0.634 18.392 19.000 0.044 0.000 0.822 320 A HN 0.305 nan 8.150 nan 0.000 0.443 321 L N -1.031 120.255 121.223 0.105 0.000 1.989 321 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 321 L C 2.819 179.742 176.870 0.087 0.000 1.071 321 L CA 2.007 56.921 54.840 0.122 0.000 0.749 321 L CB -0.500 41.656 42.059 0.161 0.000 0.890 321 L HN 0.497 nan 8.230 nan 0.000 0.431 322 R N 0.231 120.776 120.500 0.075 0.000 2.083 322 R HA -0.203 4.136 4.340 -0.002 0.000 0.237 322 R C 1.876 178.205 176.300 0.048 0.000 1.137 322 R CA 2.129 58.263 56.100 0.056 0.000 0.951 322 R CB -0.245 30.085 30.300 0.050 0.000 0.851 322 R HN 0.354 nan 8.270 nan 0.000 0.434 323 D N -0.032 120.396 120.400 0.046 0.000 2.219 323 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 323 D C 1.421 177.748 176.300 0.044 0.000 0.970 323 D CA 1.337 55.360 54.000 0.039 0.000 0.851 323 D CB -0.001 40.819 40.800 0.033 0.000 0.943 323 D HN 0.449 nan 8.370 nan 0.000 0.488 324 A N 0.513 123.365 122.820 0.054 0.000 2.208 324 A HA -0.035 4.284 4.320 -0.002 0.000 0.209 324 A C 0.552 178.169 177.584 0.055 0.000 1.161 324 A CA 0.171 52.243 52.037 0.058 0.000 0.782 324 A CB 0.038 19.081 19.000 0.073 0.000 0.816 324 A HN -0.061 nan 8.150 nan 0.000 0.477 325 K N -1.255 119.176 120.400 0.052 0.000 3.162 325 K HA -0.150 4.169 4.320 -0.002 0.000 0.268 325 K C -0.726 175.904 176.600 0.050 0.000 1.062 325 K CA 0.797 57.111 56.287 0.045 0.000 0.769 325 K CB -2.586 29.937 32.500 0.038 0.000 1.274 325 K HN 0.561 nan 8.250 nan 0.000 0.478 326 L N -0.463 120.797 121.223 0.062 0.000 2.371 326 L HA 0.469 4.808 4.340 -0.002 0.000 0.262 326 L C 0.296 177.208 176.870 0.071 0.000 1.006 326 L CA -1.023 53.858 54.840 0.068 0.000 0.818 326 L CB 2.173 44.286 42.059 0.089 0.000 1.354 326 L HN 0.040 nan 8.230 nan 0.000 0.415 327 D N 0.826 121.260 120.400 0.057 0.000 2.217 327 D HA 0.207 4.846 4.640 -0.002 0.000 0.248 327 D C 0.520 176.863 176.300 0.071 0.000 1.008 327 D CA -0.425 53.600 54.000 0.042 0.000 0.914 327 D CB 2.032 42.838 40.800 0.010 0.000 1.182 327 D HN 0.474 nan 8.370 nan 0.000 0.451 328 K N 0.478 120.905 120.400 0.046 0.000 2.071 328 K HA -0.247 4.072 4.320 -0.002 0.000 0.217 328 K C 1.954 178.662 176.600 0.180 0.000 1.054 328 K CA 2.283 58.633 56.287 0.104 0.000 0.937 328 K CB -0.374 32.006 32.500 -0.200 0.000 0.719 328 K HN 0.514 nan 8.250 nan 0.000 0.454 329 S N 1.057 116.788 115.700 0.052 0.000 2.465 329 S HA -0.211 4.258 4.470 -0.002 0.000 0.241 329 S C 1.708 176.285 174.600 -0.038 0.000 1.000 329 S CA 1.196 59.405 58.200 0.015 0.000 0.964 329 S CB -0.255 62.933 63.200 -0.020 0.000 0.763 329 S HN 0.356 nan 8.310 nan 0.000 0.512 330 Q N 0.038 119.827 119.800 -0.019 0.000 2.403 330 Q HA 0.268 4.607 4.340 -0.002 0.000 0.203 330 Q C -0.365 175.544 176.000 -0.151 0.000 0.932 330 Q CA 0.021 55.770 55.803 -0.089 0.000 0.945 330 Q CB 0.110 28.849 28.738 0.002 0.000 1.045 330 Q HN 0.496 nan 8.270 nan 0.000 0.511 331 I N 1.221 121.762 120.570 -0.048 0.000 2.337 331 I HA 0.026 4.195 4.170 -0.002 0.000 0.291 331 I C 0.661 176.692 176.117 -0.142 0.000 1.046 331 I CA 0.164 61.454 61.300 -0.016 0.000 1.324 331 I CB 0.711 38.753 38.000 0.071 0.000 1.409 331 I HN 0.146 nan 8.210 nan 0.000 0.494 332 H N 3.401 122.460 119.070 -0.018 0.000 2.403 332 H HA 0.076 4.631 4.556 -0.001 0.000 0.298 332 H C -0.286 174.997 175.328 -0.075 0.000 1.059 332 H CA 0.828 56.855 56.048 -0.036 0.000 1.363 332 H CB 0.218 29.963 29.762 -0.029 0.000 1.410 332 H HN 0.549 nan 8.280 nan 0.000 0.528 333 D N -0.640 119.775 120.400 0.026 0.000 2.819 333 D HA 0.410 5.049 4.640 -0.002 0.000 0.232 333 D C -0.886 175.324 176.300 -0.151 0.000 1.160 333 D CA -0.435 53.518 54.000 -0.079 0.000 0.858 333 D CB 2.509 43.268 40.800 -0.068 0.000 1.610 333 D HN -0.002 nan 8.370 nan 0.000 0.481 334 I N 1.696 122.129 120.570 -0.228 0.000 2.389 334 I HA 0.396 4.565 4.170 -0.002 0.000 0.288 334 I C -0.874 175.112 176.117 -0.217 0.000 0.999 334 I CA -0.953 60.192 61.300 -0.258 0.000 1.129 334 I CB 1.643 39.404 38.000 -0.397 0.000 1.288 334 I HN 0.030 nan 8.210 nan 0.000 0.444 335 V N 7.148 126.981 119.914 -0.134 0.000 2.417 335 V HA 0.415 4.534 4.120 -0.002 0.000 0.291 335 V C 0.082 176.184 176.094 0.014 0.000 1.024 335 V CA -0.645 61.574 62.300 -0.136 0.000 0.861 335 V CB 1.933 33.707 31.823 -0.081 0.000 0.985 335 V HN 0.481 nan 8.190 nan 0.000 0.436 336 L N 5.352 126.587 121.223 0.020 0.000 2.276 336 L HA 0.637 4.976 4.340 -0.002 0.000 0.286 336 L C -0.528 176.432 176.870 0.151 0.000 1.061 336 L CA -0.395 54.520 54.840 0.125 0.000 0.807 336 L CB 1.498 43.603 42.059 0.077 0.000 1.177 336 L HN 0.362 nan 8.230 nan 0.000 0.429 337 V N 1.596 121.618 119.914 0.180 0.000 2.876 337 V HA 0.885 5.004 4.120 -0.002 0.000 0.312 337 V C 0.143 176.322 176.094 0.141 0.000 1.085 337 V CA -0.447 61.934 62.300 0.135 0.000 0.945 337 V CB 1.837 33.720 31.823 0.100 0.000 1.017 337 V HN 0.990 nan 8.190 nan 0.000 0.428 338 G N 2.636 111.501 108.800 0.109 0.000 2.895 338 G HA2 0.186 4.145 3.960 -0.002 0.000 0.686 338 G HA3 0.186 4.145 3.960 -0.002 0.000 0.686 338 G C 0.692 175.657 174.900 0.107 0.000 1.108 338 G CA -0.076 45.092 45.100 0.112 0.000 0.761 338 G HN 1.448 nan 8.290 nan 0.000 0.611 339 G N 0.342 109.191 108.800 0.082 0.000 2.450 339 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.220 339 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.220 339 G C 2.060 177.021 174.900 0.102 0.000 1.130 339 G CA 2.044 47.179 45.100 0.057 0.000 0.760 339 G HN 1.372 nan 8.290 nan 0.000 0.557 340 S N 0.418 116.216 115.700 0.163 0.000 2.447 340 S HA -0.115 4.354 4.470 -0.002 0.000 0.233 340 S C 2.513 177.212 174.600 0.164 0.000 1.006 340 S CA 1.606 59.944 58.200 0.231 0.000 0.957 340 S CB -0.380 63.041 63.200 0.369 0.000 0.773 340 S HN 0.721 nan 8.310 nan 0.000 0.507 341 T N 0.118 114.771 114.554 0.164 0.000 3.155 341 T HA 0.078 4.427 4.350 -0.002 0.000 0.264 341 T C 1.279 176.008 174.700 0.048 0.000 1.160 341 T CA 0.401 62.586 62.100 0.142 0.000 1.075 341 T CB -0.272 68.725 68.868 0.215 0.000 0.921 341 T HN 0.322 nan 8.240 nan 0.000 0.533 342 R N 0.219 120.743 120.500 0.040 0.000 2.297 342 R HA 0.347 4.686 4.340 -0.002 0.000 0.197 342 R C 0.350 176.639 176.300 -0.018 0.000 0.943 342 R CA -0.000 56.105 56.100 0.009 0.000 1.038 342 R CB -0.114 30.194 30.300 0.013 0.000 0.957 342 R HN 0.454 nan 8.270 nan 0.000 0.484 343 I N 2.832 123.379 120.570 -0.037 0.000 2.581 343 I HA 0.005 4.174 4.170 -0.002 0.000 0.285 343 I C -1.534 174.508 176.117 -0.126 0.000 1.129 343 I CA -1.591 59.659 61.300 -0.083 0.000 1.397 343 I CB 0.980 38.856 38.000 -0.205 0.000 1.399 343 I HN -0.197 nan 8.210 nan 0.000 0.537 344 P HA -0.227 nan 4.420 nan 0.000 0.216 344 P C 1.516 178.755 177.300 -0.101 0.000 1.153 344 P CA 1.175 64.235 63.100 -0.066 0.000 0.858 344 P CB 0.204 31.890 31.700 -0.023 0.000 0.789 345 K N -0.152 120.168 120.400 -0.133 0.000 2.097 345 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 345 K C 1.893 178.347 176.600 -0.243 0.000 1.049 345 K CA 1.297 57.495 56.287 -0.148 0.000 0.933 345 K CB -1.038 31.405 32.500 -0.096 0.000 0.717 345 K HN 0.080 nan 8.250 nan 0.000 0.442 346 I N 0.284 120.612 120.570 -0.403 0.000 2.353 346 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 346 I C 2.272 178.241 176.117 -0.247 0.000 1.119 346 I CA 1.131 62.216 61.300 -0.359 0.000 1.417 346 I CB -0.214 37.553 38.000 -0.390 0.000 1.078 346 I HN 0.293 nan 8.210 nan 0.000 0.421 347 Q N 0.644 120.326 119.800 -0.197 0.000 2.079 347 Q HA -0.247 4.092 4.340 -0.002 0.000 0.200 347 Q C 2.234 178.163 176.000 -0.118 0.000 0.974 347 Q CA 1.451 57.157 55.803 -0.162 0.000 0.840 347 Q CB -0.090 28.582 28.738 -0.110 0.000 0.898 347 Q HN 0.375 nan 8.270 nan 0.000 0.430 348 K N 0.946 121.291 120.400 -0.091 0.000 2.002 348 K HA -0.171 4.149 4.320 -0.002 0.000 0.209 348 K C 2.031 178.613 176.600 -0.030 0.000 1.048 348 K CA 1.043 57.301 56.287 -0.048 0.000 0.930 348 K CB -0.122 32.356 32.500 -0.036 0.000 0.714 348 K HN 0.132 nan 8.250 nan 0.000 0.438 349 L N 0.816 122.011 121.223 -0.047 0.000 2.013 349 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 349 L C 2.574 179.459 176.870 0.025 0.000 1.073 349 L CA 0.849 55.685 54.840 -0.007 0.000 0.753 349 L CB -0.483 41.561 42.059 -0.024 0.000 0.890 349 L HN 0.284 nan 8.230 nan 0.000 0.432 350 L N -0.386 120.796 121.223 -0.068 0.000 2.027 350 L HA -0.237 4.102 4.340 -0.002 0.000 0.206 350 L C 2.573 179.551 176.870 0.180 0.000 1.074 350 L CA 1.743 56.565 54.840 -0.030 0.000 0.745 350 L CB -0.608 41.227 42.059 -0.372 0.000 0.898 350 L HN 0.273 nan 8.230 nan 0.000 0.433 351 Q N -0.913 118.928 119.800 0.067 0.000 2.050 351 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 351 Q C 1.754 177.833 176.000 0.131 0.000 0.980 351 Q CA 1.994 57.857 55.803 0.100 0.000 0.840 351 Q CB -0.048 28.700 28.738 0.017 0.000 0.898 351 Q HN 0.522 nan 8.270 nan 0.000 0.424 352 D N -0.079 120.374 120.400 0.088 0.000 2.123 352 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 352 D C 1.516 177.852 176.300 0.061 0.000 0.992 352 D CA 0.935 54.970 54.000 0.059 0.000 0.833 352 D CB -0.397 40.429 40.800 0.043 0.000 0.954 352 D HN 0.290 nan 8.370 nan 0.000 0.455 353 F N 0.136 120.068 119.950 -0.031 0.000 2.161 353 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 353 F C 1.446 177.098 175.800 -0.246 0.000 1.089 353 F CA 1.101 59.021 58.000 -0.132 0.000 1.282 353 F CB -0.186 38.725 39.000 -0.147 0.000 1.010 353 F HN -0.164 nan 8.300 nan 0.000 0.485 354 F N 1.577 121.590 119.950 0.105 0.000 2.663 354 F HA 0.193 4.719 4.527 -0.001 0.000 0.299 354 F C 0.459 176.227 175.800 -0.052 0.000 1.143 354 F CA -0.254 57.756 58.000 0.016 0.000 1.387 354 F CB -0.834 38.217 39.000 0.086 0.000 1.019 354 F HN -0.053 nan 8.300 nan 0.000 0.523 355 N N 1.034 119.736 118.700 0.004 0.000 2.705 355 N HA -0.224 4.515 4.740 -0.002 0.000 0.255 355 N C 1.263 176.786 175.510 0.022 0.000 1.008 355 N CA 1.056 54.096 53.050 -0.016 0.000 0.742 355 N CB -1.365 37.087 38.487 -0.059 0.000 0.906 355 N HN 0.672 nan 8.380 nan 0.000 0.541 356 G N -0.967 107.858 108.800 0.041 0.000 2.176 356 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.253 356 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.253 356 G C 0.099 175.015 174.900 0.027 0.000 0.979 356 G CA 0.707 45.823 45.100 0.026 0.000 0.641 356 G HN 0.697 nan 8.290 nan 0.000 0.530 357 K N 1.251 121.684 120.400 0.055 0.000 2.489 357 K HA 0.211 4.530 4.320 -0.002 0.000 0.278 357 K C 0.358 176.945 176.600 -0.022 0.000 1.000 357 K CA -0.017 56.282 56.287 0.020 0.000 1.012 357 K CB 0.289 32.811 32.500 0.037 0.000 0.903 357 K HN 0.219 nan 8.250 nan 0.000 0.485 358 E N 3.550 123.724 120.200 -0.044 0.000 2.383 358 E HA 0.079 4.428 4.350 -0.002 0.000 0.264 358 E C -0.186 176.351 176.600 -0.105 0.000 1.050 358 E CA -0.081 56.282 56.400 -0.061 0.000 0.896 358 E CB 0.688 30.358 29.700 -0.050 0.000 0.982 358 E HN 0.435 nan 8.360 nan 0.000 0.424 359 L N 2.315 123.471 121.223 -0.112 0.000 2.334 359 L HA 0.299 4.639 4.340 -0.002 0.000 0.275 359 L C 0.643 177.408 176.870 -0.175 0.000 1.036 359 L CA -0.762 53.985 54.840 -0.154 0.000 0.807 359 L CB 0.767 42.744 42.059 -0.136 0.000 1.231 359 L HN 0.177 nan 8.230 nan 0.000 0.438 360 N N 3.351 121.883 118.700 -0.280 0.000 2.415 360 N HA 0.080 4.819 4.740 -0.002 0.000 0.250 360 N C 0.022 175.360 175.510 -0.286 0.000 1.127 360 N CA 0.045 52.813 53.050 -0.470 0.000 0.945 360 N CB 0.753 38.633 38.487 -1.011 0.000 1.196 360 N HN 0.627 nan 8.380 nan 0.000 0.499 361 K N -0.873 119.492 120.400 -0.058 0.000 2.665 361 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 361 K C 0.629 177.296 176.600 0.111 0.000 1.135 361 K CA -0.331 55.989 56.287 0.056 0.000 1.089 361 K CB -0.062 32.438 32.500 -0.001 0.000 0.817 361 K HN 0.167 nan 8.250 nan 0.000 0.506 362 S N 0.496 116.305 115.700 0.182 0.000 2.461 362 S HA 0.118 4.587 4.470 -0.002 0.000 0.228 362 S C 0.892 175.518 174.600 0.043 0.000 1.005 362 S CA -0.034 58.231 58.200 0.108 0.000 0.942 362 S CB -0.513 62.757 63.200 0.116 0.000 0.776 362 S HN 0.330 nan 8.310 nan 0.000 0.514 363 I N 3.053 123.636 120.570 0.022 0.000 2.331 363 I HA 0.217 4.386 4.170 -0.002 0.000 0.292 363 I C -0.470 175.638 176.117 -0.015 0.000 0.998 363 I CA -0.791 60.431 61.300 -0.128 0.000 1.267 363 I CB 0.604 38.299 38.000 -0.508 0.000 1.386 363 I HN 0.011 nan 8.210 nan 0.000 0.476 364 N N 8.472 127.172 118.700 -0.000 0.000 2.223 364 N HA -0.073 4.666 4.740 -0.002 0.000 0.271 364 N C -1.668 173.859 175.510 0.028 0.000 1.315 364 N CA -0.604 52.455 53.050 0.016 0.000 0.835 364 N CB 0.488 38.980 38.487 0.008 0.000 1.066 364 N HN 0.365 nan 8.380 nan 0.000 0.486 365 P HA -0.161 nan 4.420 nan 0.000 0.216 365 P C 0.579 177.914 177.300 0.058 0.000 1.150 365 P CA 1.235 64.377 63.100 0.071 0.000 0.843 365 P CB 0.168 31.919 31.700 0.085 0.000 0.787 366 D N -1.074 119.346 120.400 0.034 0.000 2.363 366 D HA -0.103 4.536 4.640 -0.002 0.000 0.226 366 D C 1.113 177.427 176.300 0.024 0.000 1.020 366 D CA 0.732 54.745 54.000 0.022 0.000 0.892 366 D CB -0.587 40.196 40.800 -0.029 0.000 0.900 366 D HN 0.294 nan 8.370 nan 0.000 0.531 367 E N -0.588 119.632 120.200 0.033 0.000 2.508 367 E HA 0.293 4.642 4.350 -0.002 0.000 0.217 367 E C 1.828 178.475 176.600 0.078 0.000 0.896 367 E CA 0.253 56.684 56.400 0.051 0.000 1.118 367 E CB 0.531 30.265 29.700 0.056 0.000 1.133 367 E HN 0.217 nan 8.360 nan 0.000 0.526 368 A N 1.129 123.975 122.820 0.043 0.000 1.948 368 A HA -0.174 4.146 4.320 -0.002 0.000 0.220 368 A C 2.340 179.953 177.584 0.049 0.000 1.177 368 A CA 1.347 53.388 52.037 0.008 0.000 0.636 368 A CB -0.601 18.418 19.000 0.032 0.000 0.815 368 A HN 0.112 nan 8.150 nan 0.000 0.449 369 V N -0.455 119.486 119.914 0.046 0.000 2.307 369 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 369 V C 3.045 179.161 176.094 0.037 0.000 1.045 369 V CA 1.844 64.159 62.300 0.025 0.000 1.024 369 V CB -1.163 30.660 31.823 -0.000 0.000 0.651 369 V HN 0.618 nan 8.190 nan 0.000 0.449 370 A N -1.231 121.619 122.820 0.050 0.000 1.933 370 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 370 A C 2.144 179.772 177.584 0.073 0.000 1.175 370 A CA 1.974 54.035 52.037 0.041 0.000 0.628 370 A CB -0.786 18.232 19.000 0.030 0.000 0.814 370 A HN 0.646 nan 8.150 nan 0.000 0.444 371 Y N 0.441 120.720 120.300 -0.036 0.000 2.097 371 Y HA -0.161 4.388 4.550 -0.001 0.000 0.282 371 Y C 2.553 178.432 175.900 -0.036 0.000 1.152 371 Y CA 1.634 59.712 58.100 -0.037 0.000 1.136 371 Y CB -0.512 37.906 38.460 -0.070 0.000 0.975 371 Y HN 0.300 nan 8.280 nan 0.000 0.498 372 G N -0.592 108.351 108.800 0.238 0.000 2.422 372 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 372 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 372 G C 1.729 176.642 174.900 0.021 0.000 1.146 372 G CA 0.805 45.975 45.100 0.117 0.000 0.769 372 G HN 0.586 nan 8.290 nan 0.000 0.547 373 A N 1.150 123.973 122.820 0.005 0.000 1.933 373 A HA 0.287 4.606 4.320 -0.002 0.000 0.218 373 A C 2.794 180.356 177.584 -0.036 0.000 1.175 373 A CA 2.138 54.156 52.037 -0.030 0.000 0.628 373 A CB -0.695 18.288 19.000 -0.028 0.000 0.814 373 A HN 0.738 nan 8.150 nan 0.000 0.444 374 A N -0.561 122.245 122.820 -0.024 0.000 1.933 374 A HA 0.026 4.345 4.320 -0.002 0.000 0.218 374 A C 2.210 179.758 177.584 -0.060 0.000 1.175 374 A CA 1.723 53.745 52.037 -0.025 0.000 0.628 374 A CB -0.824 18.155 19.000 -0.034 0.000 0.814 374 A HN 0.371 nan 8.150 nan 0.000 0.444 375 V N -0.345 119.504 119.914 -0.108 0.000 2.307 375 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 375 V C 2.721 178.644 176.094 -0.284 0.000 1.045 375 V CA 2.309 64.419 62.300 -0.317 0.000 1.024 375 V CB -0.712 30.993 31.823 -0.196 0.000 0.651 375 V HN 0.667 nan 8.190 nan 0.000 0.449 376 Q N 0.334 120.045 119.800 -0.149 0.000 2.119 376 Q HA -0.056 4.283 4.340 -0.002 0.000 0.201 376 Q C 2.132 178.072 176.000 -0.101 0.000 0.972 376 Q CA 1.844 57.577 55.803 -0.117 0.000 0.847 376 Q CB -0.569 28.117 28.738 -0.088 0.000 0.903 376 Q HN 0.595 nan 8.270 nan 0.000 0.433 377 A N 0.175 122.945 122.820 -0.083 0.000 1.902 377 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 377 A C 2.253 179.805 177.584 -0.053 0.000 1.181 377 A CA 1.859 53.864 52.037 -0.053 0.000 0.623 377 A CB -1.099 17.883 19.000 -0.031 0.000 0.818 377 A HN 0.490 nan 8.150 nan 0.000 0.443 378 A N -0.046 122.727 122.820 -0.079 0.000 1.898 378 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 378 A C 2.104 179.638 177.584 -0.084 0.000 1.181 378 A CA 1.447 53.449 52.037 -0.059 0.000 0.620 378 A CB -0.597 18.359 19.000 -0.073 0.000 0.819 378 A HN 0.492 nan 8.150 nan 0.000 0.442 379 I N -0.240 120.245 120.570 -0.140 0.000 2.286 379 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 379 I C 2.121 178.205 176.117 -0.056 0.000 1.115 379 I CA 1.108 62.346 61.300 -0.103 0.000 1.392 379 I CB -0.287 37.644 38.000 -0.114 0.000 1.065 379 I HN 0.282 nan 8.210 nan 0.000 0.418 380 L N -0.417 120.775 121.223 -0.051 0.000 2.313 380 L HA -0.030 4.309 4.340 -0.002 0.000 0.214 380 L C 1.452 178.309 176.870 -0.022 0.000 1.119 380 L CA 0.196 55.017 54.840 -0.032 0.000 0.809 380 L CB -0.370 41.670 42.059 -0.031 0.000 0.933 380 L HN 0.125 nan 8.230 nan 0.000 0.449 381 S N 0.000 115.687 115.700 -0.021 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 381 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 381 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517