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 2gyy_1_C DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLXXXXXX GKSLKFXDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.745 174.900 -0.259 0.000 0.946 2 G CA 0.000 44.936 45.100 -0.274 0.000 0.502 3 Y N -0.150 120.129 120.300 -0.036 0.000 2.453 3 Y HA 0.654 5.204 4.550 -0.001 0.000 0.326 3 Y C 0.884 176.756 175.900 -0.047 0.000 1.186 3 Y CA -0.635 57.448 58.100 -0.028 0.000 1.200 3 Y CB 2.030 40.473 38.460 -0.027 0.000 1.247 3 Y HN 0.320 nan 8.280 nan 0.000 0.482 4 T N 2.832 117.481 114.554 0.158 0.000 2.738 4 T HA 0.455 4.804 4.350 -0.001 0.000 0.298 4 T C -0.663 174.058 174.700 0.035 0.000 0.962 4 T CA -0.487 61.641 62.100 0.045 0.000 0.972 4 T CB -0.055 68.827 68.868 0.023 0.000 0.928 4 T HN 0.277 nan 8.240 nan 0.000 0.474 5 V N 3.234 123.140 119.914 -0.013 0.000 2.398 5 V HA 0.745 4.864 4.120 -0.001 0.000 0.286 5 V C 0.283 176.358 176.094 -0.032 0.000 1.026 5 V CA -0.955 61.337 62.300 -0.014 0.000 0.868 5 V CB 1.288 33.105 31.823 -0.010 0.000 0.982 5 V HN 1.007 nan 8.190 nan 0.000 0.443 6 A N 4.541 127.370 122.820 0.016 0.000 2.324 6 A HA 0.835 5.154 4.320 -0.001 0.000 0.330 6 A C -0.683 176.934 177.584 0.056 0.000 1.165 6 A CA -0.554 51.492 52.037 0.015 0.000 0.813 6 A CB 1.559 20.570 19.000 0.018 0.000 1.197 6 A HN 0.671 nan 8.150 nan 0.000 0.484 7 V N 3.428 123.399 119.914 0.096 0.000 2.293 7 V HA 0.247 4.367 4.120 -0.001 0.000 0.275 7 V C -0.191 175.886 176.094 -0.028 0.000 1.021 7 V CA -0.493 61.854 62.300 0.079 0.000 0.815 7 V CB 1.010 32.930 31.823 0.162 0.000 1.025 7 V HN 0.608 nan 8.190 nan 0.000 0.448 8 V N 4.006 123.819 119.914 -0.168 0.000 2.455 8 V HA 0.618 4.738 4.120 -0.001 0.000 0.273 8 V C 1.178 177.158 176.094 -0.190 0.000 1.045 8 V CA 0.648 62.764 62.300 -0.307 0.000 0.976 8 V CB 0.585 31.924 31.823 -0.807 0.000 0.993 8 V HN 1.202 nan 8.190 nan 0.000 0.475 9 G N 4.244 112.961 108.800 -0.138 0.000 2.303 9 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.260 9 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.260 9 G C 0.639 175.483 174.900 -0.093 0.000 1.106 9 G CA 0.177 45.225 45.100 -0.085 0.000 0.900 9 G HN 1.394 nan 8.290 nan 0.000 0.495 10 A N -0.414 122.325 122.820 -0.135 0.000 2.239 10 A HA 0.375 4.695 4.320 -0.001 0.000 0.209 10 A C 2.264 179.716 177.584 -0.220 0.000 1.171 10 A CA 2.231 54.128 52.037 -0.234 0.000 0.768 10 A CB -0.332 18.397 19.000 -0.452 0.000 0.790 10 A HN 1.530 nan 8.150 nan 0.000 0.478 11 T N -3.888 110.585 114.554 -0.135 0.000 3.040 11 T HA 0.378 4.728 4.350 -0.001 0.000 0.250 11 T C 1.057 175.715 174.700 -0.069 0.000 1.058 11 T CA 0.377 62.415 62.100 -0.102 0.000 0.988 11 T CB 0.125 68.947 68.868 -0.075 0.000 0.993 11 T HN 0.323 nan 8.240 nan 0.000 0.519 12 G N 0.460 109.226 108.800 -0.057 0.000 2.563 12 G HA2 0.536 4.495 3.960 -0.001 0.000 0.283 12 G HA3 0.536 4.495 3.960 -0.001 0.000 0.283 12 G C 1.199 176.082 174.900 -0.028 0.000 1.309 12 G CA -0.280 44.801 45.100 -0.033 0.000 1.022 12 G HN 0.290 nan 8.290 nan 0.000 0.501 13 A N -1.174 121.638 122.820 -0.014 0.000 1.858 13 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 13 A C 2.523 180.105 177.584 -0.003 0.000 1.190 13 A CA 2.043 54.075 52.037 -0.008 0.000 0.617 13 A CB -0.830 18.170 19.000 0.000 0.000 0.827 13 A HN 0.554 nan 8.150 nan 0.000 0.443 14 V N 0.082 120.000 119.914 0.006 0.000 2.490 14 V HA -0.159 3.961 4.120 -0.001 0.000 0.250 14 V C 2.747 178.846 176.094 0.008 0.000 1.061 14 V CA 1.793 64.103 62.300 0.016 0.000 1.064 14 V CB -1.409 30.432 31.823 0.029 0.000 0.670 14 V HN 0.632 nan 8.190 nan 0.000 0.461 15 G N -0.280 108.512 108.800 -0.013 0.000 2.418 15 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 15 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 15 G C 1.743 176.606 174.900 -0.062 0.000 1.158 15 G CA 0.966 46.041 45.100 -0.042 0.000 0.771 15 G HN 0.598 nan 8.290 nan 0.000 0.545 16 A N -0.097 122.689 122.820 -0.057 0.000 1.930 16 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 16 A C 2.377 179.949 177.584 -0.020 0.000 1.175 16 A CA 1.679 53.682 52.037 -0.056 0.000 0.627 16 A CB -0.241 18.731 19.000 -0.047 0.000 0.815 16 A HN 0.295 nan 8.150 nan 0.000 0.443 17 Q N -1.403 118.397 119.800 -0.000 0.000 2.230 17 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 17 Q C 1.905 177.937 176.000 0.054 0.000 0.963 17 Q CA 1.366 57.184 55.803 0.025 0.000 0.866 17 Q CB -0.456 28.301 28.738 0.033 0.000 0.931 17 Q HN 0.670 nan 8.270 nan 0.000 0.452 18 M N 0.310 119.940 119.600 0.050 0.000 2.117 18 M HA -0.095 4.385 4.480 -0.001 0.000 0.262 18 M C 1.850 178.217 176.300 0.111 0.000 1.065 18 M CA 1.298 56.647 55.300 0.081 0.000 1.114 18 M CB -0.262 32.373 32.600 0.059 0.000 1.361 18 M HN 0.117 nan 8.290 nan 0.000 0.408 19 I N -0.411 120.209 120.570 0.082 0.000 2.142 19 I HA -0.340 3.829 4.170 -0.001 0.000 0.240 19 I C 2.236 178.410 176.117 0.096 0.000 1.078 19 I CA 1.144 62.529 61.300 0.143 0.000 1.343 19 I CB -0.609 37.430 38.000 0.066 0.000 1.046 19 I HN 0.183 nan 8.210 nan 0.000 0.405 20 K N 0.194 120.615 120.400 0.036 0.000 2.063 20 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 20 K C 2.053 178.667 176.600 0.022 0.000 1.048 20 K CA 1.452 57.738 56.287 -0.002 0.000 0.928 20 K CB -0.332 32.163 32.500 -0.008 0.000 0.713 20 K HN 0.294 nan 8.250 nan 0.000 0.442 21 M N 0.426 120.077 119.600 0.084 0.000 2.254 21 M HA -0.042 4.438 4.480 -0.001 0.000 0.265 21 M C 2.296 178.698 176.300 0.170 0.000 1.066 21 M CA 1.083 56.468 55.300 0.141 0.000 1.123 21 M CB -0.746 32.002 32.600 0.247 0.000 1.388 21 M HN 0.076 nan 8.290 nan 0.000 0.425 22 L N -0.331 121.005 121.223 0.188 0.000 2.093 22 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 22 L C 2.213 179.221 176.870 0.230 0.000 1.085 22 L CA 1.058 56.053 54.840 0.258 0.000 0.755 22 L CB -0.380 41.902 42.059 0.372 0.000 0.904 22 L HN 0.347 nan 8.230 nan 0.000 0.435 23 E N -0.038 120.178 120.200 0.026 0.000 2.204 23 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 23 E C 1.214 177.755 176.600 -0.099 0.000 0.990 23 E CA 0.980 57.217 56.400 -0.270 0.000 0.821 23 E CB 0.103 29.566 29.700 -0.395 0.000 0.750 23 E HN 0.519 nan 8.360 nan 0.000 0.477 24 E N 0.228 120.417 120.200 -0.019 0.000 2.501 24 E HA 0.094 4.444 4.350 -0.001 0.000 0.200 24 E C -0.143 176.483 176.600 0.043 0.000 1.016 24 E CA -0.296 56.096 56.400 -0.013 0.000 0.921 24 E CB 0.925 30.595 29.700 -0.049 0.000 1.034 24 E HN -0.096 nan 8.360 nan 0.000 0.468 25 S N 0.280 116.043 115.700 0.104 0.000 2.610 25 S HA 0.074 4.543 4.470 -0.001 0.000 0.273 25 S C 1.425 176.093 174.600 0.114 0.000 1.274 25 S CA -0.262 58.028 58.200 0.150 0.000 1.023 25 S CB 1.111 64.424 63.200 0.189 0.000 0.962 25 S HN 0.256 nan 8.310 nan 0.000 0.523 26 T N 2.177 116.800 114.554 0.114 0.000 3.088 26 T HA 0.146 4.496 4.350 -0.001 0.000 0.259 26 T C 0.694 175.423 174.700 0.048 0.000 1.122 26 T CA -0.177 61.971 62.100 0.081 0.000 1.095 26 T CB -0.276 68.647 68.868 0.093 0.000 0.930 26 T HN 0.343 nan 8.240 nan 0.000 0.508 27 L N 4.020 125.276 121.223 0.056 0.000 2.578 27 L HA 0.223 4.562 4.340 -0.001 0.000 0.279 27 L C -1.920 174.939 176.870 -0.018 0.000 1.227 27 L CA -1.928 52.912 54.840 -0.000 0.000 0.900 27 L CB -0.032 42.073 42.059 0.077 0.000 1.144 27 L HN 0.148 nan 8.230 nan 0.000 0.496 28 P HA 0.191 nan 4.420 nan 0.000 0.271 28 P C -0.582 176.670 177.300 -0.080 0.000 1.380 28 P CA 0.128 63.152 63.100 -0.127 0.000 0.992 28 P CB -0.010 31.543 31.700 -0.244 0.000 1.230 29 I N 3.155 123.720 120.570 -0.008 0.000 2.362 29 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 29 I C 0.898 176.993 176.117 -0.038 0.000 0.994 29 I CA -0.318 60.984 61.300 0.004 0.000 1.158 29 I CB 1.718 39.726 38.000 0.013 0.000 1.315 29 I HN 0.079 nan 8.210 nan 0.000 0.451 30 D N 3.978 124.348 120.400 -0.050 0.000 2.277 30 D HA 0.072 4.711 4.640 -0.001 0.000 0.209 30 D C 0.433 176.679 176.300 -0.090 0.000 0.970 30 D CA 1.089 55.053 54.000 -0.060 0.000 0.874 30 D CB 0.478 41.246 40.800 -0.053 0.000 0.982 30 D HN 0.342 nan 8.370 nan 0.000 0.504 31 K N 0.459 120.790 120.400 -0.114 0.000 2.513 31 K HA 0.335 4.655 4.320 -0.001 0.000 0.251 31 K C -1.550 174.902 176.600 -0.248 0.000 0.939 31 K CA -0.540 55.647 56.287 -0.166 0.000 0.793 31 K CB 1.889 34.321 32.500 -0.114 0.000 1.241 31 K HN -0.262 nan 8.250 nan 0.000 0.431 32 I N 3.724 124.061 120.570 -0.388 0.000 2.460 32 I HA 0.476 4.645 4.170 -0.001 0.000 0.298 32 I C -0.240 175.604 176.117 -0.455 0.000 0.989 32 I CA -0.689 60.306 61.300 -0.509 0.000 1.173 32 I CB 1.676 39.127 38.000 -0.914 0.000 1.338 32 I HN 0.651 nan 8.210 nan 0.000 0.456 33 R N 4.799 125.067 120.500 -0.386 0.000 2.621 33 R HA 0.513 4.853 4.340 -0.001 0.000 0.284 33 R C -1.693 174.485 176.300 -0.203 0.000 0.998 33 R CA -0.765 55.142 56.100 -0.322 0.000 0.895 33 R CB 2.521 32.706 30.300 -0.193 0.000 1.195 33 R HN 0.302 nan 8.270 nan 0.000 0.450 34 Y N 2.593 122.827 120.300 -0.110 0.000 2.352 34 Y HA 0.507 5.056 4.550 -0.001 0.000 0.339 34 Y C 0.203 176.016 175.900 -0.146 0.000 0.992 34 Y CA -0.873 57.164 58.100 -0.105 0.000 1.100 34 Y CB 1.174 39.595 38.460 -0.065 0.000 1.192 34 Y HN 0.323 nan 8.280 nan 0.000 0.458 43 K N 0.441 120.839 120.400 -0.003 0.000 2.879 43 K HA 0.714 5.033 4.320 -0.001 0.000 0.287 43 K C 0.290 176.903 176.600 0.022 0.000 0.988 43 K CA 0.353 56.642 56.287 0.004 0.000 1.528 43 K CB 0.650 33.151 32.500 0.001 0.000 2.046 43 K HN 0.421 nan 8.250 nan 0.000 0.785 44 S N 0.007 115.727 115.700 0.034 0.000 2.533 44 S HA 0.538 5.008 4.470 -0.001 0.000 0.271 44 S C -1.041 173.611 174.600 0.085 0.000 1.143 44 S CA -1.029 57.212 58.200 0.068 0.000 0.891 44 S CB 1.027 64.258 63.200 0.051 0.000 1.105 44 S HN 0.358 nan 8.310 nan 0.000 0.468 45 L N 1.796 123.120 121.223 0.168 0.000 2.301 45 L HA 0.648 4.987 4.340 -0.001 0.000 0.264 45 L C 0.000 177.039 176.870 0.281 0.000 1.016 45 L CA -1.135 53.803 54.840 0.162 0.000 0.821 45 L CB 1.855 43.933 42.059 0.032 0.000 1.346 45 L HN 0.599 nan 8.230 nan 0.000 0.429 46 K N 0.719 121.243 120.400 0.207 0.000 2.126 46 K HA 0.429 4.748 4.320 -0.001 0.000 0.257 46 K C -0.929 175.886 176.600 0.358 0.000 1.007 46 K CA -0.217 56.197 56.287 0.213 0.000 0.928 46 K CB 1.630 34.190 32.500 0.101 0.000 1.013 46 K HN 0.276 nan 8.250 nan 0.000 0.473 50 Q N 1.808 121.661 119.800 0.089 0.000 2.288 50 Q HA 0.171 4.511 4.340 -0.001 0.000 0.258 50 Q C -0.545 175.510 176.000 0.092 0.000 0.957 50 Q CA 0.029 55.885 55.803 0.087 0.000 0.919 50 Q CB 1.015 29.818 28.738 0.109 0.000 1.185 50 Q HN -0.058 nan 8.270 nan 0.000 0.408 51 D N 2.945 123.379 120.400 0.057 0.000 2.389 51 D HA 0.141 4.781 4.640 -0.001 0.000 0.247 51 D C -0.319 175.997 176.300 0.027 0.000 1.128 51 D CA 0.349 54.383 54.000 0.057 0.000 0.884 51 D CB 0.817 41.639 40.800 0.036 0.000 1.194 51 D HN 0.348 nan 8.370 nan 0.000 0.441 52 I N 1.719 122.312 120.570 0.038 0.000 2.436 52 I HA 0.089 4.259 4.170 -0.001 0.000 0.289 52 I C 0.453 176.567 176.117 -0.005 0.000 1.010 52 I CA -0.492 60.768 61.300 -0.067 0.000 1.098 52 I CB 1.581 39.391 38.000 -0.317 0.000 1.266 52 I HN 0.050 nan 8.210 nan 0.000 0.434 53 T N 7.033 121.559 114.554 -0.045 0.000 2.752 53 T HA 0.395 4.745 4.350 -0.001 0.000 0.295 53 T C 0.755 175.447 174.700 -0.013 0.000 0.923 53 T CA -0.153 61.935 62.100 -0.020 0.000 1.112 53 T CB -0.037 68.807 68.868 -0.039 0.000 0.884 53 T HN 0.243 nan 8.240 nan 0.000 0.525 54 I N 3.709 124.299 120.570 0.034 0.000 2.752 54 I HA 0.086 4.255 4.170 -0.001 0.000 0.287 54 I C 0.893 176.992 176.117 -0.030 0.000 1.188 54 I CA 0.407 61.728 61.300 0.035 0.000 1.427 54 I CB 0.436 38.458 38.000 0.036 0.000 1.365 54 I HN 0.604 nan 8.210 nan 0.000 0.585 55 E N 3.977 124.140 120.200 -0.062 0.000 2.312 55 E HA 0.313 4.663 4.350 -0.001 0.000 0.267 55 E C -1.084 175.434 176.600 -0.137 0.000 0.894 55 E CA -0.897 55.440 56.400 -0.105 0.000 0.773 55 E CB 1.994 31.611 29.700 -0.139 0.000 1.241 55 E HN 0.492 nan 8.360 nan 0.000 0.432 56 E N 0.747 120.861 120.200 -0.143 0.000 2.338 56 E HA 0.096 4.446 4.350 -0.001 0.000 0.272 56 E C -0.873 175.568 176.600 -0.264 0.000 1.029 56 E CA -0.218 56.083 56.400 -0.166 0.000 0.872 56 E CB 0.719 30.345 29.700 -0.123 0.000 1.015 56 E HN 0.276 nan 8.360 nan 0.000 0.417 57 T N 4.329 118.683 114.554 -0.333 0.000 2.738 57 T HA 0.182 4.532 4.350 -0.001 0.000 0.293 57 T C 0.123 174.434 174.700 -0.649 0.000 0.913 57 T CA -0.027 61.744 62.100 -0.549 0.000 1.103 57 T CB 0.359 68.869 68.868 -0.596 0.000 0.880 57 T HN 0.617 nan 8.240 nan 0.000 0.526 58 T N 0.468 114.726 114.554 -0.494 0.000 2.724 58 T HA 0.464 4.813 4.350 -0.001 0.000 0.274 58 T C 0.825 175.546 174.700 0.035 0.000 0.984 58 T CA -0.850 61.128 62.100 -0.204 0.000 1.024 58 T CB 1.312 70.115 68.868 -0.109 0.000 1.320 58 T HN 0.260 nan 8.240 nan 0.000 0.555 59 E N 0.519 120.764 120.200 0.074 0.000 2.158 59 E HA 0.073 4.423 4.350 -0.001 0.000 0.191 59 E C 1.752 178.414 176.600 0.103 0.000 0.982 59 E CA 1.352 57.708 56.400 -0.074 0.000 0.823 59 E CB -0.142 29.259 29.700 -0.499 0.000 0.766 59 E HN 0.842 nan 8.360 nan 0.000 0.468 60 T N -2.660 111.925 114.554 0.052 0.000 3.186 60 T HA 0.462 4.812 4.350 -0.001 0.000 0.257 60 T C 1.315 176.022 174.700 0.011 0.000 1.029 60 T CA 0.138 62.279 62.100 0.068 0.000 0.916 60 T CB 0.574 69.459 68.868 0.028 0.000 1.041 60 T HN 0.089 nan 8.240 nan 0.000 0.562 61 A N 0.199 122.967 122.820 -0.087 0.000 2.251 61 A HA 0.508 4.827 4.320 -0.001 0.000 0.209 61 A C 0.934 178.247 177.584 -0.452 0.000 1.187 61 A CA -0.151 51.688 52.037 -0.331 0.000 0.823 61 A CB -0.677 17.997 19.000 -0.544 0.000 0.846 61 A HN 0.553 nan 8.150 nan 0.000 0.486 62 F N -0.086 119.875 119.950 0.019 0.000 2.682 62 F HA 0.286 4.813 4.527 -0.001 0.000 0.308 62 F C 1.369 177.192 175.800 0.039 0.000 1.093 62 F CA 0.303 58.326 58.000 0.038 0.000 1.244 62 F CB -0.075 38.981 39.000 0.093 0.000 1.052 62 F HN 0.269 nan 8.300 nan 0.000 0.573 63 E N 0.554 120.842 120.200 0.147 0.000 2.465 63 E HA 0.375 4.724 4.350 -0.001 0.000 0.260 63 E C 1.445 178.086 176.600 0.069 0.000 0.980 63 E CA 0.383 56.844 56.400 0.101 0.000 0.927 63 E CB -0.503 29.235 29.700 0.064 0.000 0.934 63 E HN 0.702 nan 8.360 nan 0.000 0.459 64 G N 0.901 109.746 108.800 0.074 0.000 2.225 64 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.254 64 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.254 64 G C 0.662 175.603 174.900 0.069 0.000 0.988 64 G CA 0.161 45.295 45.100 0.057 0.000 0.625 64 G HN 1.384 nan 8.290 nan 0.000 0.527 65 V N 1.877 121.848 119.914 0.094 0.000 2.614 65 V HA 0.298 4.418 4.120 -0.001 0.000 0.291 65 V C 1.114 177.265 176.094 0.095 0.000 1.049 65 V CA 0.521 62.882 62.300 0.102 0.000 1.038 65 V CB 1.530 33.455 31.823 0.170 0.000 0.980 65 V HN 0.308 nan 8.190 nan 0.000 0.481 66 D N 3.223 123.665 120.400 0.069 0.000 2.269 66 D HA 0.220 4.860 4.640 -0.001 0.000 0.220 66 D C 0.308 176.567 176.300 -0.067 0.000 0.962 66 D CA 1.146 55.159 54.000 0.021 0.000 0.884 66 D CB 0.793 41.631 40.800 0.065 0.000 1.023 66 D HN 0.398 nan 8.370 nan 0.000 0.484 67 I N 0.638 121.162 120.570 -0.076 0.000 2.533 67 I HA 0.429 4.599 4.170 -0.001 0.000 0.290 67 I C -0.857 175.274 176.117 0.022 0.000 1.056 67 I CA -0.875 60.375 61.300 -0.083 0.000 1.057 67 I CB 2.413 40.308 38.000 -0.175 0.000 1.240 67 I HN -0.193 nan 8.210 nan 0.000 0.423 68 A N 7.394 130.259 122.820 0.076 0.000 2.318 68 A HA 0.812 5.132 4.320 -0.001 0.000 0.317 68 A C -0.846 176.857 177.584 0.198 0.000 1.159 68 A CA -0.487 51.657 52.037 0.179 0.000 0.799 68 A CB 0.791 19.995 19.000 0.340 0.000 1.194 68 A HN 0.701 nan 8.150 nan 0.000 0.479 69 L N 3.060 124.376 121.223 0.154 0.000 2.264 69 L HA 0.398 4.738 4.340 -0.001 0.000 0.287 69 L C -0.960 176.028 176.870 0.195 0.000 1.039 69 L CA -0.359 54.577 54.840 0.160 0.000 0.829 69 L CB 0.284 42.400 42.059 0.095 0.000 1.211 69 L HN 0.594 nan 8.230 nan 0.000 0.427 70 F N 1.713 121.684 119.950 0.035 0.000 2.429 70 F HA 0.200 4.727 4.527 -0.001 0.000 0.348 70 F C 1.221 177.048 175.800 0.045 0.000 1.109 70 F CA -0.014 58.020 58.000 0.057 0.000 1.232 70 F CB 1.523 40.560 39.000 0.061 0.000 1.157 70 F HN 0.530 nan 8.300 nan 0.000 0.564 71 S N 0.491 116.276 115.700 0.141 0.000 3.078 71 S HA 0.657 5.126 4.470 -0.001 0.000 0.248 71 S C -0.235 174.400 174.600 0.059 0.000 0.857 71 S CA -0.032 58.219 58.200 0.086 0.000 1.139 71 S CB -0.565 62.658 63.200 0.038 0.000 1.186 71 S HN 0.690 nan 8.310 nan 0.000 0.567 72 A N 1.352 124.226 122.820 0.091 0.000 3.444 72 A HA 0.997 5.316 4.320 -0.001 0.000 0.189 72 A C 0.797 178.436 177.584 0.091 0.000 1.542 72 A CA -0.357 51.722 52.037 0.070 0.000 0.867 72 A CB -0.431 18.609 19.000 0.066 0.000 1.712 72 A HN 0.809 nan 8.150 nan 0.000 0.556 73 G N -1.540 107.307 108.800 0.079 0.000 2.557 73 G HA2 0.409 4.368 3.960 -0.001 0.000 0.292 73 G HA3 0.409 4.368 3.960 -0.001 0.000 0.292 73 G C 1.121 176.052 174.900 0.051 0.000 1.237 73 G CA 0.660 45.792 45.100 0.053 0.000 0.978 73 G HN 1.313 nan 8.290 nan 0.000 0.498 74 S N -0.907 114.792 115.700 -0.001 0.000 2.383 74 S HA -0.187 4.283 4.470 -0.001 0.000 0.227 74 S C 2.454 176.928 174.600 -0.209 0.000 1.026 74 S CA 1.827 59.985 58.200 -0.070 0.000 0.981 74 S CB -0.695 62.479 63.200 -0.044 0.000 0.818 74 S HN 0.919 nan 8.310 nan 0.000 0.472 75 S N 1.596 117.211 115.700 -0.142 0.000 2.382 75 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 75 S C 1.902 176.450 174.600 -0.087 0.000 1.027 75 S CA 1.584 59.685 58.200 -0.165 0.000 0.991 75 S CB -1.635 61.515 63.200 -0.083 0.000 0.823 75 S HN 0.587 nan 8.310 nan 0.000 0.469 76 T N 2.282 116.874 114.554 0.063 0.000 2.777 76 T HA -0.021 4.329 4.350 -0.001 0.000 0.266 76 T C 2.157 177.075 174.700 0.365 0.000 1.040 76 T CA 1.581 63.849 62.100 0.280 0.000 1.141 76 T CB -0.567 68.481 68.868 0.300 0.000 0.868 76 T HN 0.514 nan 8.240 nan 0.000 0.444 77 S N 1.389 117.216 115.700 0.211 0.000 2.355 77 S HA 0.006 4.475 4.470 -0.001 0.000 0.222 77 S C 2.623 177.216 174.600 -0.012 0.000 1.031 77 S CA 0.924 59.185 58.200 0.103 0.000 0.993 77 S CB -0.597 62.644 63.200 0.068 0.000 0.859 77 S HN 0.580 nan 8.310 nan 0.000 0.453 78 A N 1.661 124.246 122.820 -0.392 0.000 1.908 78 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 78 A C 2.062 179.540 177.584 -0.177 0.000 1.181 78 A CA 1.662 53.342 52.037 -0.594 0.000 0.627 78 A CB -0.409 17.831 19.000 -1.267 0.000 0.818 78 A HN 0.449 nan 8.150 nan 0.000 0.445 79 K N -2.440 117.854 120.400 -0.178 0.000 2.116 79 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 79 K C 1.462 177.976 176.600 -0.144 0.000 1.052 79 K CA 1.457 57.596 56.287 -0.247 0.000 0.952 79 K CB -0.110 32.068 32.500 -0.537 0.000 0.729 79 K HN 0.621 nan 8.250 nan 0.000 0.446 80 Y N -0.961 119.500 120.300 0.268 0.000 2.535 80 Y HA 0.271 4.820 4.550 -0.001 0.000 0.264 80 Y C 1.964 177.974 175.900 0.183 0.000 1.087 80 Y CA -0.075 58.249 58.100 0.373 0.000 1.285 80 Y CB -0.077 38.684 38.460 0.500 0.000 1.200 80 Y HN -0.045 nan 8.280 nan 0.000 0.514 81 A N 1.068 123.913 122.820 0.041 0.000 1.902 81 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 81 A C -0.278 177.115 177.584 -0.318 0.000 1.181 81 A CA 1.661 53.421 52.037 -0.462 0.000 0.623 81 A CB -1.699 16.780 19.000 -0.869 0.000 0.818 81 A HN 0.241 nan 8.150 nan 0.000 0.443 82 P HA -0.167 nan 4.420 nan 0.000 0.216 82 P C 0.841 178.065 177.300 -0.127 0.000 1.150 82 P CA 1.240 64.261 63.100 -0.131 0.000 0.837 82 P CB -0.211 31.442 31.700 -0.079 0.000 0.786 83 Y N -0.440 119.858 120.300 -0.003 0.000 2.293 83 Y HA -0.068 4.481 4.550 -0.001 0.000 0.291 83 Y C 2.575 178.452 175.900 -0.038 0.000 1.137 83 Y CA 1.126 59.254 58.100 0.047 0.000 1.202 83 Y CB -1.276 37.290 38.460 0.177 0.000 0.990 83 Y HN -0.092 nan 8.280 nan 0.000 0.537 84 A N -0.385 122.337 122.820 -0.163 0.000 1.902 84 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 84 A C 2.357 179.869 177.584 -0.120 0.000 1.181 84 A CA 1.849 53.656 52.037 -0.384 0.000 0.623 84 A CB -1.151 17.331 19.000 -0.863 0.000 0.818 84 A HN 0.237 nan 8.150 nan 0.000 0.443 85 V N 0.283 120.124 119.914 -0.122 0.000 2.407 85 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 85 V C 2.525 178.627 176.094 0.013 0.000 1.055 85 V CA 2.380 64.654 62.300 -0.043 0.000 1.049 85 V CB -0.652 31.170 31.823 -0.002 0.000 0.662 85 V HN 0.703 nan 8.190 nan 0.000 0.455 86 K N 0.507 120.919 120.400 0.020 0.000 2.147 86 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 86 K C 1.854 178.498 176.600 0.073 0.000 1.049 86 K CA 1.483 57.795 56.287 0.041 0.000 0.936 86 K CB -0.237 32.286 32.500 0.039 0.000 0.722 86 K HN 0.457 nan 8.250 nan 0.000 0.446 87 A N -0.267 122.614 122.820 0.101 0.000 2.251 87 A HA 0.241 4.560 4.320 -0.001 0.000 0.209 87 A C 1.154 178.796 177.584 0.097 0.000 1.187 87 A CA 0.685 52.795 52.037 0.122 0.000 0.823 87 A CB -0.131 18.984 19.000 0.191 0.000 0.846 87 A HN 0.545 nan 8.150 nan 0.000 0.486 88 G N -1.710 107.132 108.800 0.071 0.000 2.168 88 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.197 88 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.197 88 G C 0.081 175.014 174.900 0.055 0.000 0.997 88 G CA -0.060 45.077 45.100 0.062 0.000 0.658 88 G HN 0.712 nan 8.290 nan 0.000 0.513 89 V N 0.676 120.615 119.914 0.042 0.000 2.785 89 V HA 0.591 4.710 4.120 -0.001 0.000 0.300 89 V C 0.938 177.019 176.094 -0.023 0.000 1.062 89 V CA -0.691 61.621 62.300 0.021 0.000 1.029 89 V CB 1.898 33.738 31.823 0.029 0.000 1.024 89 V HN 0.259 nan 8.190 nan 0.000 0.477 90 V N 4.098 123.980 119.914 -0.054 0.000 2.370 90 V HA 0.329 4.449 4.120 -0.001 0.000 0.279 90 V C -0.023 175.985 176.094 -0.143 0.000 1.029 90 V CA -0.456 61.768 62.300 -0.126 0.000 0.870 90 V CB 1.415 33.129 31.823 -0.183 0.000 0.984 90 V HN 0.595 nan 8.190 nan 0.000 0.451 91 V N 5.936 125.733 119.914 -0.196 0.000 2.439 91 V HA 0.363 4.483 4.120 -0.001 0.000 0.282 91 V C 0.015 175.987 176.094 -0.202 0.000 1.039 91 V CA -0.498 61.693 62.300 -0.183 0.000 0.913 91 V CB 1.895 33.500 31.823 -0.364 0.000 0.983 91 V HN 0.629 nan 8.190 nan 0.000 0.460 92 V N 3.991 123.850 119.914 -0.092 0.000 2.333 92 V HA 0.325 4.445 4.120 -0.001 0.000 0.274 92 V C -0.268 175.818 176.094 -0.014 0.000 1.028 92 V CA -0.475 61.776 62.300 -0.083 0.000 0.851 92 V CB 1.408 33.196 31.823 -0.059 0.000 1.000 92 V HN 0.914 nan 8.190 nan 0.000 0.456 93 D N 3.622 123.983 120.400 -0.066 0.000 2.233 93 D HA 0.238 4.878 4.640 -0.001 0.000 0.240 93 D C 1.203 177.537 176.300 0.056 0.000 1.074 93 D CA -0.451 53.547 54.000 -0.004 0.000 0.838 93 D CB 1.251 42.020 40.800 -0.053 0.000 1.124 93 D HN 0.518 nan 8.370 nan 0.000 0.475 94 N N 2.023 120.788 118.700 0.109 0.000 2.354 94 N HA -0.094 4.646 4.740 -0.001 0.000 0.179 94 N C 0.601 176.160 175.510 0.081 0.000 1.021 94 N CA 0.433 53.535 53.050 0.087 0.000 0.887 94 N CB -0.610 37.937 38.487 0.101 0.000 0.974 94 N HN 0.487 nan 8.380 nan 0.000 0.437 95 T N -1.464 113.149 114.554 0.099 0.000 2.770 95 T HA 0.222 4.571 4.350 -0.001 0.000 0.281 95 T C 1.278 176.021 174.700 0.071 0.000 0.981 95 T CA 0.038 62.187 62.100 0.082 0.000 0.955 95 T CB 0.901 69.821 68.868 0.087 0.000 1.060 95 T HN 0.217 nan 8.240 nan 0.000 0.531 96 S N -1.100 114.629 115.700 0.049 0.000 2.593 96 S HA -0.013 4.457 4.470 -0.001 0.000 0.217 96 S C 1.559 176.153 174.600 -0.009 0.000 0.966 96 S CA -0.293 57.921 58.200 0.023 0.000 0.914 96 S CB -0.971 62.231 63.200 0.003 0.000 0.776 96 S HN 0.702 nan 8.310 nan 0.000 0.523 97 Y N 1.782 121.984 120.300 -0.164 0.000 2.181 97 Y HA 0.094 4.643 4.550 -0.001 0.000 0.288 97 Y C 1.148 176.775 175.900 -0.454 0.000 1.146 97 Y CA 1.184 59.062 58.100 -0.370 0.000 1.164 97 Y CB -0.257 37.852 38.460 -0.586 0.000 0.982 97 Y HN 0.374 nan 8.280 nan 0.000 0.515 98 F N -1.034 118.869 119.950 -0.078 0.000 2.695 98 F HA 0.209 4.735 4.527 -0.001 0.000 0.303 98 F C 1.962 177.704 175.800 -0.098 0.000 1.091 98 F CA -0.159 57.758 58.000 -0.138 0.000 1.300 98 F CB -0.018 38.895 39.000 -0.145 0.000 1.071 98 F HN -0.203 nan 8.300 nan 0.000 0.578 99 R N 0.165 120.692 120.500 0.044 0.000 2.081 99 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 99 R C 1.245 177.557 176.300 0.020 0.000 1.131 99 R CA 1.059 57.180 56.100 0.034 0.000 0.960 99 R CB -0.171 30.139 30.300 0.017 0.000 0.856 99 R HN 0.229 nan 8.270 nan 0.000 0.436 100 Q N 0.330 120.125 119.800 -0.009 0.000 2.204 100 Q HA 0.104 4.444 4.340 -0.001 0.000 0.209 100 Q C -0.348 175.652 176.000 0.001 0.000 0.861 100 Q CA -0.096 55.702 55.803 -0.008 0.000 0.971 100 Q CB 0.129 28.853 28.738 -0.023 0.000 1.095 100 Q HN 0.173 nan 8.270 nan 0.000 0.486 101 N N 2.835 121.556 118.700 0.035 0.000 2.470 101 N HA 0.047 4.787 4.740 -0.001 0.000 0.268 101 N C -1.664 173.894 175.510 0.081 0.000 1.136 101 N CA -1.385 51.715 53.050 0.083 0.000 0.961 101 N CB 1.545 40.160 38.487 0.212 0.000 1.067 101 N HN -0.080 nan 8.380 nan 0.000 0.468 102 P HA -0.060 nan 4.420 nan 0.000 0.220 102 P C -0.064 177.261 177.300 0.041 0.000 1.148 102 P CA 1.084 64.205 63.100 0.034 0.000 0.803 102 P CB 0.420 32.128 31.700 0.013 0.000 0.782 103 D N -0.440 119.994 120.400 0.058 0.000 2.328 103 D HA 0.077 4.717 4.640 -0.001 0.000 0.226 103 D C 0.152 176.530 176.300 0.131 0.000 1.066 103 D CA 0.285 54.316 54.000 0.052 0.000 0.861 103 D CB 0.378 41.156 40.800 -0.037 0.000 0.912 103 D HN 0.085 nan 8.370 nan 0.000 0.521 104 V N 2.414 122.408 119.914 0.134 0.000 2.376 104 V HA 0.249 4.368 4.120 -0.001 0.000 0.287 104 V C -2.332 173.796 176.094 0.057 0.000 1.015 104 V CA -1.913 60.454 62.300 0.111 0.000 0.834 104 V CB 2.068 33.960 31.823 0.115 0.000 1.001 104 V HN -0.172 nan 8.190 nan 0.000 0.428 105 P HA 0.163 nan 4.420 nan 0.000 0.268 105 P C -0.753 176.540 177.300 -0.012 0.000 1.204 105 P CA -0.208 62.897 63.100 0.009 0.000 0.768 105 P CB 0.625 32.327 31.700 0.005 0.000 0.842 106 L N 5.730 126.943 121.223 -0.015 0.000 2.295 106 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 106 L C -1.142 175.705 176.870 -0.038 0.000 1.018 106 L CA -0.308 54.521 54.840 -0.018 0.000 0.841 106 L CB 0.930 42.987 42.059 -0.002 0.000 1.218 106 L HN 0.046 nan 8.230 nan 0.000 0.424 107 V N 5.488 125.370 119.914 -0.054 0.000 2.540 107 V HA 0.528 4.648 4.120 -0.001 0.000 0.302 107 V C -0.539 175.511 176.094 -0.074 0.000 1.035 107 V CA -0.739 61.515 62.300 -0.077 0.000 0.873 107 V CB 2.115 33.880 31.823 -0.098 0.000 0.992 107 V HN 0.377 nan 8.190 nan 0.000 0.428 108 V N 7.030 126.906 119.914 -0.063 0.000 2.313 108 V HA 0.275 4.394 4.120 -0.001 0.000 0.278 108 V C -1.632 174.424 176.094 -0.062 0.000 1.017 108 V CA -1.497 60.770 62.300 -0.055 0.000 0.823 108 V CB 1.598 33.419 31.823 -0.004 0.000 1.010 108 V HN 0.699 nan 8.190 nan 0.000 0.443 109 P HA -0.162 nan 4.420 nan 0.000 0.217 109 P C 1.145 178.406 177.300 -0.065 0.000 1.148 109 P CA 1.190 64.230 63.100 -0.101 0.000 0.834 109 P CB 0.405 32.017 31.700 -0.145 0.000 0.783 110 E N -1.521 118.654 120.200 -0.042 0.000 2.358 110 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 110 E C 1.676 178.339 176.600 0.105 0.000 1.010 110 E CA 0.570 56.935 56.400 -0.058 0.000 0.856 110 E CB -0.360 29.268 29.700 -0.120 0.000 0.795 110 E HN 0.133 nan 8.360 nan 0.000 0.504 111 V N 1.172 121.163 119.914 0.128 0.000 2.743 111 V HA 0.009 4.128 4.120 -0.001 0.000 0.237 111 V C 0.636 176.778 176.094 0.081 0.000 1.113 111 V CA 1.021 63.423 62.300 0.170 0.000 1.141 111 V CB -0.022 31.878 31.823 0.127 0.000 0.873 111 V HN 0.363 nan 8.190 nan 0.000 0.486 112 N N 0.198 118.863 118.700 -0.057 0.000 2.610 112 N HA 0.310 5.050 4.740 -0.001 0.000 0.307 112 N C 0.595 175.831 175.510 -0.456 0.000 1.813 112 N CA 0.416 53.267 53.050 -0.333 0.000 0.901 112 N CB 0.559 38.882 38.487 -0.273 0.000 1.354 112 N HN 0.207 nan 8.380 nan 0.000 0.491 113 A N 0.957 123.638 122.820 -0.232 0.000 1.978 113 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 113 A C 1.870 179.364 177.584 -0.151 0.000 1.170 113 A CA 1.925 53.871 52.037 -0.151 0.000 0.636 113 A CB -1.219 17.747 19.000 -0.058 0.000 0.810 113 A HN 0.768 nan 8.150 nan 0.000 0.448 114 H N -1.223 117.850 119.070 0.005 0.000 2.426 114 H HA 0.106 4.661 4.556 -0.001 0.000 0.298 114 H C 1.826 177.159 175.328 0.009 0.000 1.107 114 H CA 1.443 57.494 56.048 0.005 0.000 1.298 114 H CB -0.791 28.973 29.762 0.003 0.000 1.377 114 H HN 0.363 nan 8.280 nan 0.000 0.519 115 A N 1.440 124.076 122.820 -0.307 0.000 2.070 115 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 115 A C 2.330 179.903 177.584 -0.019 0.000 1.159 115 A CA 1.170 53.155 52.037 -0.087 0.000 0.656 115 A CB -0.826 18.079 19.000 -0.159 0.000 0.800 115 A HN 0.482 nan 8.150 nan 0.000 0.453 116 L N -0.476 120.730 121.223 -0.028 0.000 2.191 116 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 116 L C 1.732 178.676 176.870 0.123 0.000 1.103 116 L CA 1.103 55.974 54.840 0.051 0.000 0.769 116 L CB -0.631 41.442 42.059 0.023 0.000 0.908 116 L HN 0.274 nan 8.230 nan 0.000 0.438 117 D N 0.693 121.129 120.400 0.061 0.000 2.182 117 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 117 D C 1.804 178.080 176.300 -0.040 0.000 0.986 117 D CA 1.512 55.526 54.000 0.024 0.000 0.847 117 D CB 0.057 40.873 40.800 0.026 0.000 0.942 117 D HN 0.335 nan 8.370 nan 0.000 0.467 118 A N 1.031 123.843 122.820 -0.013 0.000 2.462 118 A HA 0.029 4.348 4.320 -0.001 0.000 0.261 118 A C 0.598 178.155 177.584 -0.045 0.000 1.323 118 A CA -0.450 51.558 52.037 -0.047 0.000 0.913 118 A CB -0.863 18.131 19.000 -0.009 0.000 1.028 118 A HN 0.362 nan 8.150 nan 0.000 0.511 119 H N -0.845 118.218 119.070 -0.010 0.000 2.757 119 H HA 0.209 4.765 4.556 -0.001 0.000 0.370 119 H C -0.756 174.571 175.328 -0.002 0.000 1.172 119 H CA 0.108 56.152 56.048 -0.007 0.000 1.426 119 H CB 0.673 30.423 29.762 -0.021 0.000 1.438 119 H HN 0.201 nan 8.280 nan 0.000 0.612 120 N N 0.835 119.670 118.700 0.225 0.000 2.291 120 N HA 0.148 4.888 4.740 -0.001 0.000 0.244 120 N C 0.877 176.561 175.510 0.290 0.000 1.216 120 N CA 0.577 53.714 53.050 0.146 0.000 0.879 120 N CB 1.422 39.913 38.487 0.006 0.000 1.167 120 N HN 0.950 nan 8.380 nan 0.000 0.515 121 G N 0.811 109.849 108.800 0.396 0.000 2.231 121 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.206 121 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.206 121 G C -0.106 174.726 174.900 -0.113 0.000 0.996 121 G CA -0.462 44.733 45.100 0.159 0.000 0.645 121 G HN 0.242 nan 8.290 nan 0.000 0.498 122 I N 1.149 121.625 120.570 -0.156 0.000 2.466 122 I HA 0.604 4.773 4.170 -0.001 0.000 0.289 122 I C -0.753 175.211 176.117 -0.256 0.000 1.026 122 I CA -1.103 59.955 61.300 -0.404 0.000 1.078 122 I CB 1.876 39.324 38.000 -0.919 0.000 1.249 122 I HN -0.054 nan 8.210 nan 0.000 0.429 123 I N 5.161 125.579 120.570 -0.254 0.000 2.433 123 I HA 0.549 4.718 4.170 -0.001 0.000 0.292 123 I C 0.197 176.236 176.117 -0.130 0.000 1.001 123 I CA -0.232 60.969 61.300 -0.165 0.000 1.119 123 I CB 2.001 39.895 38.000 -0.178 0.000 1.289 123 I HN 0.585 nan 8.210 nan 0.000 0.438 124 A N 4.731 127.509 122.820 -0.071 0.000 2.290 124 A HA 0.487 4.807 4.320 -0.001 0.000 0.310 124 A C -0.223 177.344 177.584 -0.028 0.000 1.202 124 A CA -0.464 51.558 52.037 -0.024 0.000 0.837 124 A CB 0.707 19.723 19.000 0.026 0.000 1.139 124 A HN 0.875 nan 8.150 nan 0.000 0.509 125 C N 5.181 124.470 119.300 -0.019 0.000 2.585 125 C HA 0.552 5.012 4.460 -0.001 0.000 0.406 125 C C -2.002 172.989 174.990 0.001 0.000 1.312 125 C CA -1.497 57.508 59.018 -0.021 0.000 1.924 125 C CB -0.292 27.439 27.740 -0.013 0.000 2.578 125 C HN 0.724 nan 8.230 nan 0.000 0.580 126 P HA 0.111 nan 4.420 nan 0.000 0.277 126 P C -0.478 176.839 177.300 0.028 0.000 1.276 126 P CA -0.295 62.812 63.100 0.013 0.000 0.788 126 P CB 0.341 32.046 31.700 0.008 0.000 1.114 127 N N 0.213 118.935 118.700 0.036 0.000 2.454 127 N HA -0.054 4.685 4.740 -0.001 0.000 0.254 127 N C 1.146 176.696 175.510 0.068 0.000 1.228 127 N CA -0.193 52.889 53.050 0.052 0.000 0.900 127 N CB 0.487 39.004 38.487 0.049 0.000 1.089 127 N HN 0.514 nan 8.380 nan 0.000 0.449 128 C N 1.824 121.183 119.300 0.098 0.000 2.413 128 C HA -0.128 4.332 4.460 -0.001 0.000 0.276 128 C C 2.921 178.009 174.990 0.163 0.000 1.236 128 C CA 1.002 60.095 59.018 0.125 0.000 1.735 128 C CB -1.816 26.016 27.740 0.153 0.000 2.031 128 C HN 0.826 nan 8.230 nan 0.000 0.474 129 S N 0.851 116.660 115.700 0.182 0.000 2.423 129 S HA -0.141 4.328 4.470 -0.001 0.000 0.231 129 S C 1.552 176.194 174.600 0.071 0.000 1.014 129 S CA 1.954 60.231 58.200 0.128 0.000 0.965 129 S CB -1.244 61.973 63.200 0.028 0.000 0.785 129 S HN 0.700 nan 8.310 nan 0.000 0.495 130 T N 2.703 117.292 114.554 0.059 0.000 2.770 130 T HA 0.201 4.551 4.350 -0.001 0.000 0.263 130 T C 1.723 176.446 174.700 0.039 0.000 1.039 130 T CA 1.204 63.328 62.100 0.040 0.000 1.142 130 T CB -0.430 68.457 68.868 0.032 0.000 0.868 130 T HN 0.368 nan 8.240 nan 0.000 0.435 131 I N 1.969 122.566 120.570 0.045 0.000 2.118 131 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 131 I C 2.988 179.133 176.117 0.047 0.000 1.070 131 I CA 1.748 63.072 61.300 0.039 0.000 1.327 131 I CB -0.581 37.440 38.000 0.035 0.000 1.034 131 I HN 0.418 nan 8.210 nan 0.000 0.405 132 Q N 0.777 120.609 119.800 0.054 0.000 2.124 132 Q HA -0.273 4.067 4.340 -0.001 0.000 0.202 132 Q C 2.261 178.282 176.000 0.034 0.000 0.977 132 Q CA 1.805 57.637 55.803 0.048 0.000 0.850 132 Q CB -0.529 28.239 28.738 0.049 0.000 0.901 132 Q HN 0.537 nan 8.270 nan 0.000 0.429 133 M N -0.138 119.479 119.600 0.027 0.000 2.175 133 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 133 M C 1.830 178.134 176.300 0.005 0.000 1.063 133 M CA 1.237 56.545 55.300 0.014 0.000 1.119 133 M CB 0.129 32.738 32.600 0.015 0.000 1.377 133 M HN 0.261 nan 8.290 nan 0.000 0.415 134 M N -0.763 118.847 119.600 0.016 0.000 2.254 134 M HA -0.097 4.382 4.480 -0.001 0.000 0.265 134 M C 2.049 178.356 176.300 0.012 0.000 1.066 134 M CA 1.139 56.445 55.300 0.011 0.000 1.123 134 M CB -1.016 31.600 32.600 0.026 0.000 1.388 134 M HN 0.188 nan 8.290 nan 0.000 0.425 135 V N 0.402 120.351 119.914 0.059 0.000 2.427 135 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 135 V C 2.651 178.750 176.094 0.008 0.000 1.051 135 V CA 1.669 64.050 62.300 0.137 0.000 1.048 135 V CB -1.234 30.688 31.823 0.164 0.000 0.666 135 V HN 0.457 nan 8.190 nan 0.000 0.456 136 A N -0.667 122.144 122.820 -0.015 0.000 1.968 136 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 136 A C 2.120 179.640 177.584 -0.107 0.000 1.169 136 A CA 1.272 53.287 52.037 -0.037 0.000 0.638 136 A CB -0.233 18.768 19.000 0.002 0.000 0.812 136 A HN 0.495 nan 8.150 nan 0.000 0.446 137 L N -1.414 119.739 121.223 -0.115 0.000 2.463 137 L HA 0.046 4.385 4.340 -0.001 0.000 0.219 137 L C 2.362 179.132 176.870 -0.167 0.000 1.088 137 L CA 0.796 55.572 54.840 -0.107 0.000 0.849 137 L CB -0.149 41.873 42.059 -0.061 0.000 1.012 137 L HN 0.387 nan 8.230 nan 0.000 0.468 138 E N 1.528 121.566 120.200 -0.270 0.000 2.058 138 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 138 E C -0.710 175.633 176.600 -0.428 0.000 0.997 138 E CA 1.609 57.823 56.400 -0.310 0.000 0.801 138 E CB -1.030 28.508 29.700 -0.269 0.000 0.746 138 E HN 0.232 nan 8.360 nan 0.000 0.450 139 P HA -0.140 nan 4.420 nan 0.000 0.216 139 P C 1.442 178.672 177.300 -0.117 0.000 1.150 139 P CA 1.200 64.032 63.100 -0.445 0.000 0.837 139 P CB -0.002 31.436 31.700 -0.437 0.000 0.786 140 V N 0.643 120.535 119.914 -0.036 0.000 2.379 140 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 140 V C 2.947 179.133 176.094 0.155 0.000 1.044 140 V CA 1.526 63.944 62.300 0.198 0.000 1.036 140 V CB -1.161 30.743 31.823 0.136 0.000 0.664 140 V HN 0.074 nan 8.190 nan 0.000 0.453 141 R N 0.053 120.562 120.500 0.015 0.000 2.092 141 R HA -0.182 4.158 4.340 -0.001 0.000 0.231 141 R C 2.313 178.590 176.300 -0.038 0.000 1.119 141 R CA 1.633 57.734 56.100 0.002 0.000 0.970 141 R CB -0.163 30.121 30.300 -0.026 0.000 0.864 141 R HN 0.569 nan 8.270 nan 0.000 0.440 142 Q N -0.059 119.692 119.800 -0.081 0.000 2.124 142 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 142 Q C 1.741 177.616 176.000 -0.209 0.000 0.977 142 Q CA 1.854 57.592 55.803 -0.109 0.000 0.850 142 Q CB 0.184 28.872 28.738 -0.084 0.000 0.901 142 Q HN 0.308 nan 8.270 nan 0.000 0.429 143 K N -1.655 118.523 120.400 -0.369 0.000 2.244 143 K HA 0.025 4.345 4.320 -0.001 0.000 0.200 143 K C 1.053 177.188 176.600 -0.774 0.000 1.052 143 K CA 0.438 56.252 56.287 -0.789 0.000 0.980 143 K CB 0.567 32.103 32.500 -1.607 0.000 0.838 143 K HN 0.225 nan 8.250 nan 0.000 0.481 144 W N 1.103 122.387 121.300 -0.026 0.000 2.714 144 W HA 0.320 4.979 4.660 -0.001 0.000 0.353 144 W C 0.301 176.800 176.519 -0.033 0.000 0.999 144 W CA 0.179 57.508 57.345 -0.027 0.000 1.629 144 W CB 0.221 29.664 29.460 -0.029 0.000 1.106 144 W HN 0.155 nan 8.180 nan 0.000 0.545 145 G N 2.101 110.967 108.800 0.109 0.000 2.846 145 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.660 145 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.660 145 G C -1.359 173.574 174.900 0.055 0.000 1.464 145 G CA -0.702 44.432 45.100 0.058 0.000 0.891 145 G HN 0.076 nan 8.290 nan 0.000 0.552 146 L N 0.769 122.003 121.223 0.018 0.000 2.438 146 L HA 0.434 4.774 4.340 -0.001 0.000 0.270 146 L C 0.652 177.516 176.870 -0.010 0.000 0.972 146 L CA -0.817 54.020 54.840 -0.005 0.000 0.831 146 L CB 1.984 44.033 42.059 -0.016 0.000 1.273 146 L HN 0.808 nan 8.230 nan 0.000 0.405 147 D N 1.831 122.219 120.400 -0.020 0.000 2.431 147 D HA 0.099 4.739 4.640 -0.001 0.000 0.235 147 D C 0.257 176.548 176.300 -0.015 0.000 0.980 147 D CA 0.524 54.516 54.000 -0.013 0.000 0.912 147 D CB 1.071 41.866 40.800 -0.008 0.000 1.056 147 D HN 0.577 nan 8.370 nan 0.000 0.494 148 R N -0.308 120.173 120.500 -0.033 0.000 2.710 148 R HA 0.611 4.951 4.340 -0.001 0.000 0.270 148 R C -1.621 174.652 176.300 -0.045 0.000 1.021 148 R CA -0.691 55.398 56.100 -0.017 0.000 0.889 148 R CB 1.050 31.364 30.300 0.022 0.000 1.243 148 R HN -0.178 nan 8.270 nan 0.000 0.464 149 I N 2.422 122.990 120.570 -0.003 0.000 2.498 149 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 149 I C -0.629 175.537 176.117 0.083 0.000 1.032 149 I CA -0.963 60.342 61.300 0.008 0.000 1.073 149 I CB 2.310 40.311 38.000 0.002 0.000 1.251 149 I HN 0.466 nan 8.210 nan 0.000 0.426 150 I N 6.475 127.138 120.570 0.155 0.000 2.406 150 I HA 0.521 4.691 4.170 -0.001 0.000 0.290 150 I C -0.828 175.382 176.117 0.154 0.000 0.999 150 I CA -0.878 60.522 61.300 0.166 0.000 1.124 150 I CB 2.167 40.286 38.000 0.198 0.000 1.289 150 I HN 0.241 nan 8.210 nan 0.000 0.441 151 V N 5.305 125.293 119.914 0.124 0.000 2.709 151 V HA 0.582 4.701 4.120 -0.001 0.000 0.308 151 V C -0.707 175.456 176.094 0.114 0.000 1.062 151 V CA -0.033 62.339 62.300 0.121 0.000 0.901 151 V CB 2.401 34.275 31.823 0.085 0.000 1.003 151 V HN 0.742 nan 8.190 nan 0.000 0.425 152 S N 3.862 119.651 115.700 0.147 0.000 2.552 152 S HA 0.616 5.086 4.470 -0.001 0.000 0.314 152 S C -0.191 174.499 174.600 0.149 0.000 1.099 152 S CA -0.397 57.870 58.200 0.111 0.000 1.070 152 S CB 1.533 64.811 63.200 0.131 0.000 0.998 152 S HN 1.099 nan 8.310 nan 0.000 0.474 153 T N 0.530 115.098 114.554 0.024 0.000 2.927 153 T HA 0.654 5.004 4.350 -0.001 0.000 0.281 153 T C -0.946 173.731 174.700 -0.039 0.000 0.998 153 T CA -0.538 61.597 62.100 0.058 0.000 1.019 153 T CB 0.573 69.415 68.868 -0.044 0.000 1.061 153 T HN 0.526 nan 8.240 nan 0.000 0.518 154 Y N 0.575 120.850 120.300 -0.042 0.000 2.705 154 Y HA 0.348 4.897 4.550 -0.001 0.000 0.355 154 Y C 0.373 176.265 175.900 -0.013 0.000 1.039 154 Y CA -1.031 57.080 58.100 0.019 0.000 1.233 154 Y CB 1.113 39.645 38.460 0.120 0.000 1.103 154 Y HN 0.579 nan 8.280 nan 0.000 0.624 155 Q N 1.845 121.650 119.800 0.009 0.000 2.241 155 Q HA 0.713 5.052 4.340 -0.001 0.000 0.254 155 Q C -0.212 175.856 176.000 0.114 0.000 0.917 155 Q CA -0.871 54.863 55.803 -0.114 0.000 0.919 155 Q CB 2.072 30.519 28.738 -0.485 0.000 1.237 155 Q HN 0.707 nan 8.270 nan 0.000 0.434 156 A N 1.445 124.481 122.820 0.360 0.000 2.386 156 A HA 0.185 4.505 4.320 -0.001 0.000 0.248 156 A C 1.105 178.799 177.584 0.184 0.000 1.082 156 A CA -0.292 51.885 52.037 0.233 0.000 0.789 156 A CB 0.307 19.421 19.000 0.190 0.000 1.025 156 A HN 0.763 nan 8.150 nan 0.000 0.490 157 V N 0.044 120.019 119.914 0.102 0.000 3.041 157 V HA -0.100 4.020 4.120 -0.001 0.000 0.260 157 V C 1.943 178.078 176.094 0.067 0.000 1.105 157 V CA 2.053 64.397 62.300 0.073 0.000 1.125 157 V CB -1.215 30.633 31.823 0.040 0.000 0.730 157 V HN 1.114 nan 8.190 nan 0.000 0.479 158 S N 1.262 117.000 115.700 0.063 0.000 2.474 158 S HA 0.013 4.483 4.470 -0.001 0.000 0.235 158 S C 1.978 176.610 174.600 0.052 0.000 0.997 158 S CA 1.121 59.345 58.200 0.039 0.000 0.949 158 S CB -0.898 62.312 63.200 0.017 0.000 0.766 158 S HN 0.786 nan 8.310 nan 0.000 0.517 159 G N 1.165 110.027 108.800 0.104 0.000 2.448 159 G HA2 0.130 4.090 3.960 -0.001 0.000 0.219 159 G HA3 0.130 4.090 3.960 -0.001 0.000 0.219 159 G C 1.342 176.291 174.900 0.082 0.000 1.127 159 G CA 0.506 45.682 45.100 0.127 0.000 0.766 159 G HN 0.800 nan 8.290 nan 0.000 0.552 160 A N -0.590 122.268 122.820 0.064 0.000 2.275 160 A HA 0.581 4.900 4.320 -0.001 0.000 0.212 160 A C 1.306 178.905 177.584 0.025 0.000 1.201 160 A CA 1.186 53.247 52.037 0.040 0.000 0.843 160 A CB -0.338 18.684 19.000 0.035 0.000 0.873 160 A HN 1.714 nan 8.150 nan 0.000 0.492 161 G N -2.175 106.640 108.800 0.025 0.000 2.592 161 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.684 161 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.684 161 G C 0.336 175.239 174.900 0.005 0.000 1.291 161 G CA -0.000 45.107 45.100 0.012 0.000 0.891 161 G HN 0.526 nan 8.290 nan 0.000 0.544 162 M N 1.095 120.694 119.600 -0.002 0.000 2.117 162 M HA 0.086 4.565 4.480 -0.001 0.000 0.262 162 M C 2.571 178.865 176.300 -0.010 0.000 1.065 162 M CA 3.381 58.678 55.300 -0.006 0.000 1.114 162 M CB -1.251 31.343 32.600 -0.011 0.000 1.361 162 M HN 1.421 nan 8.290 nan 0.000 0.408 163 G N -0.688 108.103 108.800 -0.014 0.000 2.476 163 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 163 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 163 G C 1.561 176.447 174.900 -0.022 0.000 1.164 163 G CA 1.417 46.504 45.100 -0.023 0.000 0.768 163 G HN 0.694 nan 8.290 nan 0.000 0.560 164 A N 0.474 123.287 122.820 -0.013 0.000 1.930 164 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 164 A C 2.413 179.997 177.584 -0.001 0.000 1.175 164 A CA 1.241 53.275 52.037 -0.005 0.000 0.627 164 A CB -0.305 18.701 19.000 0.009 0.000 0.815 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 I N -0.295 120.276 120.570 0.001 0.000 2.127 165 I HA -0.291 3.879 4.170 -0.001 0.000 0.241 165 I C 2.364 178.478 176.117 -0.005 0.000 1.075 165 I CA 1.362 62.663 61.300 0.001 0.000 1.334 165 I CB -0.377 37.624 38.000 0.001 0.000 1.040 165 I HN 0.284 nan 8.210 nan 0.000 0.405 166 L N 0.243 121.461 121.223 -0.008 0.000 2.083 166 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 166 L C 2.598 179.462 176.870 -0.011 0.000 1.083 166 L CA 1.424 56.258 54.840 -0.009 0.000 0.752 166 L CB -0.588 41.463 42.059 -0.012 0.000 0.899 166 L HN 0.345 nan 8.230 nan 0.000 0.433 167 E N -0.167 120.023 120.200 -0.017 0.000 2.072 167 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 167 E C 1.968 178.564 176.600 -0.008 0.000 0.985 167 E CA 1.711 58.099 56.400 -0.020 0.000 0.801 167 E CB 0.094 29.773 29.700 -0.036 0.000 0.750 167 E HN 0.340 nan 8.360 nan 0.000 0.452 168 T N 0.881 115.431 114.554 -0.007 0.000 2.708 168 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 168 T C 1.842 176.534 174.700 -0.014 0.000 1.037 168 T CA 1.592 63.685 62.100 -0.010 0.000 1.146 168 T CB -0.208 68.653 68.868 -0.012 0.000 0.865 168 T HN 0.281 nan 8.240 nan 0.000 0.435 169 Q N 0.247 120.042 119.800 -0.009 0.000 2.084 169 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 169 Q C 2.626 178.632 176.000 0.010 0.000 0.978 169 Q CA 0.846 56.647 55.803 -0.003 0.000 0.844 169 Q CB -0.141 28.597 28.738 -0.001 0.000 0.898 169 Q HN 0.220 nan 8.270 nan 0.000 0.426 170 R N 1.418 121.924 120.500 0.011 0.000 2.073 170 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 170 R C 1.656 177.978 176.300 0.037 0.000 1.134 170 R CA 1.700 57.812 56.100 0.021 0.000 0.952 170 R CB -0.064 30.244 30.300 0.013 0.000 0.850 170 R HN 0.378 nan 8.270 nan 0.000 0.433 171 E N 0.319 120.541 120.200 0.037 0.000 2.051 171 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 171 E C 2.212 178.868 176.600 0.093 0.000 0.991 171 E CA 1.317 57.756 56.400 0.064 0.000 0.799 171 E CB -0.147 29.589 29.700 0.058 0.000 0.748 171 E HN 0.287 nan 8.360 nan 0.000 0.449 172 L N 0.497 121.755 121.223 0.058 0.000 2.042 172 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 172 L C 2.592 179.541 176.870 0.132 0.000 1.076 172 L CA 1.264 56.154 54.840 0.083 0.000 0.749 172 L CB -0.284 41.755 42.059 -0.032 0.000 0.893 172 L HN 0.051 nan 8.230 nan 0.000 0.432 173 R N -0.327 120.222 120.500 0.080 0.000 2.092 173 R HA -0.143 4.197 4.340 -0.001 0.000 0.231 173 R C 2.211 178.557 176.300 0.077 0.000 1.119 173 R CA 1.146 57.289 56.100 0.072 0.000 0.970 173 R CB -0.187 30.141 30.300 0.047 0.000 0.864 173 R HN 0.409 nan 8.270 nan 0.000 0.440 174 E N 0.039 120.286 120.200 0.079 0.000 2.085 174 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 174 E C 1.995 178.644 176.600 0.082 0.000 0.994 174 E CA 1.471 57.915 56.400 0.074 0.000 0.801 174 E CB 0.085 29.830 29.700 0.075 0.000 0.743 174 E HN 0.134 nan 8.360 nan 0.000 0.453 175 V N 1.224 121.212 119.914 0.123 0.000 2.283 175 V HA -0.222 3.897 4.120 -0.001 0.000 0.243 175 V C 2.307 178.445 176.094 0.073 0.000 1.039 175 V CA 1.372 63.738 62.300 0.110 0.000 1.016 175 V CB -0.346 31.606 31.823 0.215 0.000 0.650 175 V HN 0.236 nan 8.190 nan 0.000 0.449 176 L N 0.241 121.538 121.223 0.124 0.000 2.156 176 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 176 L C 2.112 179.016 176.870 0.055 0.000 1.095 176 L CA 1.118 56.013 54.840 0.092 0.000 0.770 176 L CB -0.394 41.750 42.059 0.142 0.000 0.914 176 L HN 0.401 nan 8.230 nan 0.000 0.439 177 N N -1.217 117.515 118.700 0.054 0.000 2.454 177 N HA -0.030 4.709 4.740 -0.001 0.000 0.177 177 N C 0.667 176.195 175.510 0.030 0.000 1.049 177 N CA 0.630 53.703 53.050 0.038 0.000 0.887 177 N CB 0.274 38.784 38.487 0.038 0.000 1.095 177 N HN 0.189 nan 8.380 nan 0.000 0.446 178 D N -0.458 119.961 120.400 0.033 0.000 2.398 178 D HA 0.215 4.855 4.640 -0.001 0.000 0.210 178 D C 0.881 177.193 176.300 0.020 0.000 1.094 178 D CA 0.111 54.127 54.000 0.026 0.000 0.839 178 D CB 0.520 41.338 40.800 0.031 0.000 0.963 178 D HN 0.237 nan 8.370 nan 0.000 0.506 179 G N 1.066 109.875 108.800 0.015 0.000 2.168 179 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.257 179 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.257 179 G C 0.435 175.337 174.900 0.003 0.000 0.997 179 G CA 0.267 45.368 45.100 0.002 0.000 0.708 179 G HN 0.297 nan 8.290 nan 0.000 0.520 180 V N 0.820 120.745 119.914 0.019 0.000 2.572 180 V HA 0.208 4.327 4.120 -0.001 0.000 0.291 180 V C 1.172 177.276 176.094 0.017 0.000 1.039 180 V CA -0.064 62.252 62.300 0.026 0.000 1.055 180 V CB 1.217 33.068 31.823 0.047 0.000 0.969 180 V HN 0.355 nan 8.190 nan 0.000 0.482 181 K N 6.240 126.647 120.400 0.010 0.000 2.401 181 K HA 0.133 4.453 4.320 -0.001 0.000 0.278 181 K C -1.567 175.053 176.600 0.033 0.000 1.018 181 K CA -1.171 55.116 56.287 0.000 0.000 0.981 181 K CB 0.769 33.269 32.500 -0.001 0.000 0.933 181 K HN 0.388 nan 8.250 nan 0.000 0.477 182 P HA -0.222 nan 4.420 nan 0.000 0.216 182 P C 1.203 178.560 177.300 0.095 0.000 1.150 182 P CA 1.175 64.340 63.100 0.107 0.000 0.843 182 P CB -0.070 31.717 31.700 0.145 0.000 0.787 183 C N -2.224 117.114 119.300 0.063 0.000 2.432 183 C HA -0.006 4.454 4.460 -0.001 0.000 0.282 183 C C 1.733 176.765 174.990 0.070 0.000 1.388 183 C CA 0.371 59.424 59.018 0.058 0.000 1.777 183 C CB -1.777 25.982 27.740 0.031 0.000 1.882 183 C HN 0.140 nan 8.230 nan 0.000 0.520 184 D N 0.963 121.402 120.400 0.065 0.000 2.339 184 D HA 0.243 4.882 4.640 -0.001 0.000 0.217 184 D C 0.730 177.086 176.300 0.093 0.000 1.050 184 D CA 0.145 54.186 54.000 0.068 0.000 0.856 184 D CB -0.119 40.709 40.800 0.046 0.000 0.922 184 D HN 0.555 nan 8.370 nan 0.000 0.518 185 L N 0.832 122.122 121.223 0.112 0.000 2.461 185 L HA 0.076 4.416 4.340 -0.001 0.000 0.272 185 L C 0.633 177.617 176.870 0.189 0.000 1.197 185 L CA -0.118 54.803 54.840 0.134 0.000 0.836 185 L CB 0.397 42.532 42.059 0.126 0.000 1.105 185 L HN -0.010 nan 8.230 nan 0.000 0.477 186 H N 1.974 121.081 119.070 0.062 0.000 2.502 186 H HA 0.662 5.218 4.556 -0.001 0.000 0.327 186 H C -0.716 174.644 175.328 0.054 0.000 1.099 186 H CA -0.515 55.567 56.048 0.057 0.000 1.323 186 H CB 1.330 31.114 29.762 0.038 0.000 1.450 186 H HN 0.636 nan 8.280 nan 0.000 0.502 187 A N 3.852 126.530 122.820 -0.236 0.000 2.435 187 A HA 0.514 4.833 4.320 -0.001 0.000 0.304 187 A C -0.131 177.207 177.584 -0.410 0.000 1.064 187 A CA -0.658 51.240 52.037 -0.231 0.000 0.727 187 A CB 1.220 20.218 19.000 -0.004 0.000 1.284 187 A HN 0.809 nan 8.150 nan 0.000 0.415 188 E N 1.115 121.077 120.200 -0.397 0.000 2.508 188 E HA 0.301 4.650 4.350 -0.001 0.000 0.217 188 E C 0.698 176.831 176.600 -0.778 0.000 0.896 188 E CA 0.411 56.473 56.400 -0.565 0.000 1.118 188 E CB 0.546 30.012 29.700 -0.391 0.000 1.133 188 E HN 0.665 nan 8.360 nan 0.000 0.526 189 I N -0.529 119.817 120.570 -0.373 0.000 3.534 189 I HA 0.144 4.313 4.170 -0.001 0.000 0.251 189 I C 0.306 176.468 176.117 0.075 0.000 1.136 189 I CA -0.167 61.028 61.300 -0.175 0.000 1.475 189 I CB 0.343 38.283 38.000 -0.100 0.000 1.526 189 I HN -0.106 nan 8.210 nan 0.000 0.454 190 L N 3.148 124.406 121.223 0.059 0.000 2.452 190 L HA 0.124 4.463 4.340 -0.001 0.000 0.267 190 L C -1.388 175.556 176.870 0.122 0.000 1.188 190 L CA -1.183 53.712 54.840 0.092 0.000 0.821 190 L CB 0.155 42.255 42.059 0.068 0.000 1.102 190 L HN -0.009 nan 8.230 nan 0.000 0.470 191 P HA -0.070 nan 4.420 nan 0.000 0.222 191 P C 0.244 177.575 177.300 0.051 0.000 1.153 191 P CA 0.674 63.820 63.100 0.077 0.000 0.798 191 P CB 0.516 32.273 31.700 0.096 0.000 0.796 192 S N -1.134 114.599 115.700 0.055 0.000 2.736 192 S HA 0.539 5.008 4.470 -0.001 0.000 0.285 192 S C 1.278 175.944 174.600 0.111 0.000 1.163 192 S CA -0.309 57.919 58.200 0.047 0.000 1.025 192 S CB 0.710 63.913 63.200 0.005 0.000 1.030 192 S HN 0.049 nan 8.310 nan 0.000 0.486 193 G N 3.374 112.234 108.800 0.099 0.000 2.469 193 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.220 193 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.220 193 G C 1.278 176.264 174.900 0.143 0.000 1.136 193 G CA 1.002 46.169 45.100 0.112 0.000 0.759 193 G HN 0.947 nan 8.290 nan 0.000 0.562 194 G N -0.626 108.218 108.800 0.075 0.000 2.572 194 G HA2 0.062 4.021 3.960 -0.001 0.000 0.216 194 G HA3 0.062 4.021 3.960 -0.001 0.000 0.216 194 G C 0.549 175.474 174.900 0.041 0.000 1.133 194 G CA 0.345 45.475 45.100 0.051 0.000 0.791 194 G HN 0.343 nan 8.290 nan 0.000 0.538 195 D N -0.356 120.051 120.400 0.012 0.000 2.398 195 D HA 0.234 4.873 4.640 -0.001 0.000 0.247 195 D C 1.377 177.576 176.300 -0.168 0.000 1.227 195 D CA -0.220 53.744 54.000 -0.060 0.000 0.980 195 D CB 0.940 41.697 40.800 -0.071 0.000 1.106 195 D HN 0.006 nan 8.370 nan 0.000 0.493 196 K N -0.012 120.287 120.400 -0.168 0.000 2.243 196 K HA 0.052 4.372 4.320 -0.001 0.000 0.201 196 K C 0.272 176.695 176.600 -0.296 0.000 1.051 196 K CA 0.762 56.959 56.287 -0.149 0.000 0.970 196 K CB 0.321 32.781 32.500 -0.067 0.000 0.755 196 K HN 0.141 nan 8.250 nan 0.000 0.465 197 K N 0.275 120.367 120.400 -0.514 0.000 2.375 197 K HA 0.357 4.676 4.320 -0.001 0.000 0.249 197 K C -1.330 174.648 176.600 -1.036 0.000 0.942 197 K CA -0.690 55.232 56.287 -0.608 0.000 0.806 197 K CB 1.982 34.229 32.500 -0.421 0.000 1.227 197 K HN -0.019 nan 8.250 nan 0.000 0.430 198 H N 0.396 119.190 119.070 -0.460 0.000 2.637 198 H HA 0.450 5.005 4.556 -0.001 0.000 0.363 198 H C -1.347 173.751 175.328 -0.383 0.000 1.131 198 H CA -0.632 55.177 56.048 -0.399 0.000 1.183 198 H CB 1.101 30.749 29.762 -0.190 0.000 1.637 198 H HN 0.351 nan 8.280 nan 0.000 0.531 199 Y N 0.471 120.849 120.300 0.129 0.000 2.536 199 Y HA 0.380 4.929 4.550 -0.001 0.000 0.347 199 Y C -2.452 173.493 175.900 0.075 0.000 1.000 199 Y CA -3.260 54.893 58.100 0.090 0.000 1.051 199 Y CB 1.062 39.562 38.460 0.066 0.000 1.259 199 Y HN 0.524 nan 8.280 nan 0.000 0.468 200 P HA 0.070 nan 4.420 nan 0.000 0.268 200 P C 0.390 177.770 177.300 0.134 0.000 1.205 200 P CA 0.120 63.312 63.100 0.154 0.000 0.771 200 P CB 0.955 32.743 31.700 0.146 0.000 0.858 201 I N 2.639 123.263 120.570 0.089 0.000 3.708 201 I HA 0.207 4.376 4.170 -0.001 0.000 0.302 201 I C 0.534 176.666 176.117 0.025 0.000 1.255 201 I CA 0.009 61.344 61.300 0.059 0.000 1.362 201 I CB -0.607 37.416 38.000 0.038 0.000 1.100 201 I HN 0.270 nan 8.210 nan 0.000 0.434 202 A N 0.380 123.214 122.820 0.023 0.000 2.545 202 A HA 0.184 4.504 4.320 -0.001 0.000 0.253 202 A C 0.187 177.820 177.584 0.081 0.000 1.074 202 A CA 0.109 52.113 52.037 -0.055 0.000 0.760 202 A CB -1.222 17.813 19.000 0.058 0.000 1.005 202 A HN 0.452 nan 8.150 nan 0.000 0.506 203 F N -0.091 119.884 119.950 0.041 0.000 3.093 203 F HA -0.204 4.323 4.527 -0.001 0.000 0.287 203 F C 0.471 176.290 175.800 0.032 0.000 0.882 203 F CA 1.374 59.395 58.000 0.036 0.000 1.063 203 F CB -1.896 37.122 39.000 0.030 0.000 1.097 203 F HN 0.744 nan 8.300 nan 0.000 0.604 204 N N 0.271 119.039 118.700 0.113 0.000 2.405 204 N HA 0.849 5.588 4.740 -0.001 0.000 0.285 204 N C -1.195 174.345 175.510 0.050 0.000 1.262 204 N CA -0.206 52.894 53.050 0.084 0.000 0.773 204 N CB 1.995 40.529 38.487 0.079 0.000 1.490 204 N HN 0.163 nan 8.380 nan 0.000 0.486 205 A N 1.688 124.528 122.820 0.033 0.000 2.357 205 A HA 0.586 4.906 4.320 -0.001 0.000 0.295 205 A C -1.290 176.296 177.584 0.003 0.000 1.121 205 A CA -0.516 51.528 52.037 0.011 0.000 0.742 205 A CB 0.223 19.220 19.000 -0.005 0.000 1.181 205 A HN 0.556 nan 8.150 nan 0.000 0.454 206 L N 4.924 126.155 121.223 0.013 0.000 2.264 206 L HA 0.381 4.720 4.340 -0.001 0.000 0.287 206 L C -1.768 175.109 176.870 0.012 0.000 1.039 206 L CA -1.765 53.096 54.840 0.035 0.000 0.829 206 L CB 2.040 44.149 42.059 0.082 0.000 1.211 206 L HN 0.529 nan 8.230 nan 0.000 0.427 207 P HA 0.010 nan 4.420 nan 0.000 0.237 207 P C -0.632 176.678 177.300 0.016 0.000 1.723 207 P CA 0.096 63.194 63.100 -0.004 0.000 0.882 207 P CB 0.169 31.870 31.700 0.002 0.000 1.810 208 Q N 1.028 120.824 119.800 -0.006 0.000 2.280 208 Q HA 0.461 4.801 4.340 -0.001 0.000 0.259 208 Q C -1.727 174.224 176.000 -0.081 0.000 0.964 208 Q CA -0.553 55.201 55.803 -0.081 0.000 0.844 208 Q CB 1.741 30.488 28.738 0.015 0.000 1.334 208 Q HN 0.130 nan 8.270 nan 0.000 0.423 209 I N 3.679 124.170 120.570 -0.132 0.000 2.466 209 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 209 I C -0.242 175.816 176.117 -0.098 0.000 1.026 209 I CA -0.502 60.747 61.300 -0.085 0.000 1.078 209 I CB 1.758 39.714 38.000 -0.073 0.000 1.249 209 I HN 0.830 nan 8.210 nan 0.000 0.429 210 D N 2.346 122.712 120.400 -0.056 0.000 4.658 210 D HA -0.170 4.469 4.640 -0.001 0.000 0.304 210 D C -0.772 175.487 176.300 -0.068 0.000 2.363 210 D CA 0.896 54.878 54.000 -0.031 0.000 1.179 210 D CB 0.305 41.119 40.800 0.023 0.000 1.091 210 D HN 0.362 nan 8.370 nan 0.000 1.274 211 V N -1.570 118.361 119.914 0.030 0.000 3.134 211 V HA 0.719 4.839 4.120 -0.001 0.000 0.313 211 V C 0.650 176.764 176.094 0.035 0.000 1.069 211 V CA -0.704 61.633 62.300 0.062 0.000 1.048 211 V CB 0.771 32.687 31.823 0.155 0.000 1.119 211 V HN 0.371 nan 8.190 nan 0.000 0.461 212 F N 0.486 120.512 119.950 0.125 0.000 2.389 212 F HA 0.539 5.066 4.527 -0.001 0.000 0.337 212 F C 1.057 176.866 175.800 0.015 0.000 1.112 212 F CA 0.398 58.432 58.000 0.057 0.000 1.192 212 F CB 1.459 40.477 39.000 0.030 0.000 1.185 212 F HN 0.671 nan 8.300 nan 0.000 0.552 213 T N 0.950 115.544 114.554 0.066 0.000 2.936 213 T HA 0.106 4.455 4.350 -0.001 0.000 0.282 213 T C 0.746 175.456 174.700 0.018 0.000 1.003 213 T CA -0.573 61.437 62.100 -0.151 0.000 1.005 213 T CB 0.988 69.611 68.868 -0.408 0.000 1.097 213 T HN 0.499 nan 8.240 nan 0.000 0.532 214 D N 1.428 121.819 120.400 -0.014 0.000 2.218 214 D HA -0.099 4.541 4.640 -0.001 0.000 0.204 214 D C 1.549 177.871 176.300 0.035 0.000 0.976 214 D CA 0.938 54.949 54.000 0.019 0.000 0.853 214 D CB -0.057 40.747 40.800 0.007 0.000 0.939 214 D HN 0.552 nan 8.370 nan 0.000 0.481 215 N N 0.173 118.902 118.700 0.048 0.000 2.314 215 N HA -0.087 4.652 4.740 -0.001 0.000 0.200 215 N C -0.249 175.381 175.510 0.200 0.000 1.135 215 N CA 0.247 53.358 53.050 0.102 0.000 0.835 215 N CB 0.282 38.813 38.487 0.073 0.000 0.989 215 N HN -0.188 nan 8.380 nan 0.000 0.478 216 D N -1.992 118.511 120.400 0.171 0.000 2.911 216 D HA -0.211 4.428 4.640 -0.001 0.000 0.199 216 D C -0.912 175.527 176.300 0.231 0.000 1.041 216 D CA 0.860 54.962 54.000 0.170 0.000 1.013 216 D CB -1.741 39.084 40.800 0.041 0.000 1.093 216 D HN 0.483 nan 8.370 nan 0.000 0.431 217 Y N 0.707 121.069 120.300 0.103 0.000 2.335 217 Y HA 0.372 4.922 4.550 -0.001 0.000 0.323 217 Y C 1.775 177.657 175.900 -0.030 0.000 1.224 217 Y CA -0.101 58.027 58.100 0.046 0.000 1.241 217 Y CB 0.937 39.384 38.460 -0.022 0.000 1.235 217 Y HN -0.130 nan 8.280 nan 0.000 0.492 218 T N -2.037 112.502 114.554 -0.025 0.000 2.849 218 T HA 0.076 4.425 4.350 -0.001 0.000 0.284 218 T C 0.642 175.291 174.700 -0.086 0.000 1.004 218 T CA -0.349 61.624 62.100 -0.211 0.000 1.021 218 T CB 0.438 69.082 68.868 -0.373 0.000 1.013 218 T HN 0.585 nan 8.240 nan 0.000 0.527 219 Y N 0.112 120.371 120.300 -0.067 0.000 2.207 219 Y HA -0.080 4.469 4.550 -0.001 0.000 0.287 219 Y C 2.747 178.629 175.900 -0.030 0.000 1.156 219 Y CA 1.947 60.029 58.100 -0.031 0.000 1.182 219 Y CB -0.414 38.027 38.460 -0.031 0.000 0.979 219 Y HN 0.839 nan 8.280 nan 0.000 0.521 220 E N 0.534 120.790 120.200 0.094 0.000 2.051 220 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 220 E C 1.830 178.451 176.600 0.034 0.000 0.991 220 E CA 1.835 58.261 56.400 0.042 0.000 0.799 220 E CB -0.096 29.599 29.700 -0.008 0.000 0.748 220 E HN 0.518 nan 8.360 nan 0.000 0.449 221 E N -0.780 119.441 120.200 0.036 0.000 2.077 221 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 221 E C 1.893 178.522 176.600 0.047 0.000 0.989 221 E CA 1.271 57.718 56.400 0.080 0.000 0.800 221 E CB -0.065 29.750 29.700 0.192 0.000 0.746 221 E HN 0.295 nan 8.360 nan 0.000 0.452 222 M N 0.494 120.101 119.600 0.012 0.000 2.319 222 M HA -0.061 4.419 4.480 -0.001 0.000 0.265 222 M C 1.776 178.069 176.300 -0.011 0.000 1.068 222 M CA 1.305 56.575 55.300 -0.051 0.000 1.118 222 M CB -0.452 32.083 32.600 -0.108 0.000 1.395 222 M HN -0.045 nan 8.290 nan 0.000 0.435 223 K N -0.079 120.340 120.400 0.032 0.000 2.057 223 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 223 K C 2.045 178.657 176.600 0.020 0.000 1.049 223 K CA 1.239 57.549 56.287 0.038 0.000 0.931 223 K CB -0.111 32.422 32.500 0.055 0.000 0.714 223 K HN 0.267 nan 8.250 nan 0.000 0.440 224 M N 0.155 119.767 119.600 0.019 0.000 2.117 224 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 224 M C 2.088 178.390 176.300 0.003 0.000 1.065 224 M CA 1.573 56.883 55.300 0.016 0.000 1.114 224 M CB -0.525 32.089 32.600 0.024 0.000 1.361 224 M HN 0.167 nan 8.290 nan 0.000 0.408 225 T N 0.637 115.182 114.554 -0.015 0.000 2.643 225 T HA -0.121 4.229 4.350 -0.001 0.000 0.264 225 T C 1.863 176.546 174.700 -0.028 0.000 1.045 225 T CA 1.235 63.313 62.100 -0.036 0.000 1.155 225 T CB -0.111 68.704 68.868 -0.087 0.000 0.863 225 T HN 0.362 nan 8.240 nan 0.000 0.420 226 K N 0.735 121.119 120.400 -0.026 0.000 2.116 226 K HA 0.013 4.332 4.320 -0.001 0.000 0.203 226 K C 2.433 179.029 176.600 -0.006 0.000 1.052 226 K CA 0.927 57.203 56.287 -0.019 0.000 0.952 226 K CB -0.050 32.441 32.500 -0.016 0.000 0.729 226 K HN 0.440 nan 8.250 nan 0.000 0.446 227 E N 0.265 120.466 120.200 0.002 0.000 2.106 227 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 227 E C 1.902 178.505 176.600 0.005 0.000 0.984 227 E CA 1.127 57.531 56.400 0.007 0.000 0.806 227 E CB -0.025 29.683 29.700 0.013 0.000 0.750 227 E HN 0.191 nan 8.360 nan 0.000 0.458 228 T N 1.334 115.890 114.554 0.004 0.000 2.684 228 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 228 T C 1.699 176.401 174.700 0.002 0.000 1.036 228 T CA 1.345 63.447 62.100 0.003 0.000 1.148 228 T CB -0.093 68.776 68.868 0.001 0.000 0.863 228 T HN 0.099 nan 8.240 nan 0.000 0.436 229 K N 0.747 121.145 120.400 -0.002 0.000 2.097 229 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 229 K C 2.360 178.963 176.600 0.006 0.000 1.049 229 K CA 1.107 57.393 56.287 -0.001 0.000 0.933 229 K CB -0.075 32.420 32.500 -0.008 0.000 0.717 229 K HN 0.234 nan 8.250 nan 0.000 0.442 230 K N 1.206 121.609 120.400 0.006 0.000 2.062 230 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 230 K C 1.982 178.591 176.600 0.014 0.000 1.051 230 K CA 0.986 57.279 56.287 0.011 0.000 0.941 230 K CB 0.029 32.534 32.500 0.008 0.000 0.719 230 K HN 0.009 nan 8.250 nan 0.000 0.440 231 I N 0.660 121.236 120.570 0.010 0.000 2.252 231 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 231 I C 2.128 178.259 176.117 0.025 0.000 1.102 231 I CA 1.243 62.548 61.300 0.007 0.000 1.385 231 I CB -0.008 37.995 38.000 0.005 0.000 1.064 231 I HN 0.219 nan 8.210 nan 0.000 0.414 232 M N -0.218 119.398 119.600 0.027 0.000 2.495 232 M HA 0.051 4.531 4.480 -0.001 0.000 0.237 232 M C -0.173 176.152 176.300 0.042 0.000 1.131 232 M CA 0.423 55.745 55.300 0.037 0.000 1.032 232 M CB 0.129 32.741 32.600 0.019 0.000 1.513 232 M HN 0.101 nan 8.290 nan 0.000 0.488 233 E N 1.430 121.654 120.200 0.041 0.000 2.297 233 E HA -0.218 4.131 4.350 -0.001 0.000 0.228 233 E C -0.470 176.143 176.600 0.023 0.000 1.213 233 E CA 0.418 56.842 56.400 0.040 0.000 0.712 233 E CB -1.618 28.123 29.700 0.070 0.000 1.202 233 E HN 0.362 nan 8.360 nan 0.000 0.376 234 D N 0.120 120.529 120.400 0.014 0.000 2.319 234 D HA 0.115 4.754 4.640 -0.001 0.000 0.237 234 D C 0.006 176.307 176.300 0.001 0.000 1.353 234 D CA -0.498 53.505 54.000 0.006 0.000 0.992 234 D CB 0.806 41.609 40.800 0.005 0.000 1.368 234 D HN -0.143 nan 8.370 nan 0.000 0.564 235 D N 0.566 120.965 120.400 -0.002 0.000 2.348 235 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 235 D C 1.813 178.108 176.300 -0.009 0.000 0.970 235 D CA 0.644 54.640 54.000 -0.007 0.000 0.889 235 D CB 0.286 41.082 40.800 -0.008 0.000 0.912 235 D HN 0.417 nan 8.370 nan 0.000 0.524 236 S N -0.081 115.615 115.700 -0.006 0.000 2.522 236 S HA -0.014 4.455 4.470 -0.001 0.000 0.227 236 S C 1.014 175.611 174.600 -0.005 0.000 0.986 236 S CA -0.251 57.946 58.200 -0.005 0.000 0.929 236 S CB -0.349 62.849 63.200 -0.003 0.000 0.769 236 S HN 0.123 nan 8.310 nan 0.000 0.529 237 I N 2.950 123.516 120.570 -0.006 0.000 2.494 237 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 237 I C 0.779 176.890 176.117 -0.009 0.000 1.106 237 I CA -0.330 60.965 61.300 -0.007 0.000 1.369 237 I CB 0.319 38.314 38.000 -0.008 0.000 1.410 237 I HN 0.268 nan 8.210 nan 0.000 0.523 238 A N 7.327 130.143 122.820 -0.006 0.000 2.454 238 A HA 0.522 4.842 4.320 -0.001 0.000 0.260 238 A C -0.235 177.349 177.584 -0.000 0.000 1.106 238 A CA -0.174 51.860 52.037 -0.004 0.000 0.780 238 A CB 0.214 19.219 19.000 0.008 0.000 1.044 238 A HN 0.514 nan 8.150 nan 0.000 0.498 239 V N 2.654 122.562 119.914 -0.010 0.000 2.569 239 V HA 0.535 4.654 4.120 -0.001 0.000 0.301 239 V C -0.137 175.950 176.094 -0.011 0.000 1.044 239 V CA -0.425 61.874 62.300 -0.002 0.000 0.874 239 V CB 1.786 33.603 31.823 -0.010 0.000 1.002 239 V HN 0.859 nan 8.190 nan 0.000 0.424 240 S N 2.813 118.537 115.700 0.038 0.000 2.538 240 S HA 0.912 5.382 4.470 -0.001 0.000 0.288 240 S C -0.283 174.405 174.600 0.146 0.000 1.108 240 S CA -0.400 57.853 58.200 0.090 0.000 0.971 240 S CB 1.971 65.258 63.200 0.144 0.000 1.041 240 S HN 1.165 nan 8.310 nan 0.000 0.483 241 A N 2.054 125.000 122.820 0.209 0.000 2.435 241 A HA 0.858 5.177 4.320 -0.001 0.000 0.304 241 A C -0.625 177.051 177.584 0.154 0.000 1.064 241 A CA -0.726 51.403 52.037 0.153 0.000 0.727 241 A CB 1.464 20.525 19.000 0.102 0.000 1.284 241 A HN 0.568 nan 8.150 nan 0.000 0.415 242 T N 1.225 115.818 114.554 0.066 0.000 2.786 242 T HA 0.461 4.811 4.350 -0.001 0.000 0.283 242 T C -0.802 173.882 174.700 -0.025 0.000 0.992 242 T CA -0.129 61.972 62.100 0.001 0.000 0.954 242 T CB 0.392 69.246 68.868 -0.024 0.000 0.934 242 T HN 0.662 nan 8.240 nan 0.000 0.440 243 C N 4.062 123.335 119.300 -0.045 0.000 2.281 243 C HA 0.768 5.227 4.460 -0.001 0.000 0.325 243 C C 0.105 175.037 174.990 -0.096 0.000 1.282 243 C CA -0.765 58.209 59.018 -0.073 0.000 1.640 243 C CB -0.136 27.565 27.740 -0.065 0.000 2.288 243 C HN 0.684 nan 8.230 nan 0.000 0.507 244 V N 3.839 123.679 119.914 -0.124 0.000 2.588 244 V HA 0.525 4.644 4.120 -0.001 0.000 0.304 244 V C -0.179 175.855 176.094 -0.101 0.000 1.042 244 V CA -0.680 61.547 62.300 -0.123 0.000 0.877 244 V CB 1.871 33.578 31.823 -0.194 0.000 0.996 244 V HN 0.771 nan 8.190 nan 0.000 0.425 245 R N 4.122 124.590 120.500 -0.054 0.000 2.297 245 R HA 0.728 5.067 4.340 -0.001 0.000 0.308 245 R C -0.526 175.776 176.300 0.004 0.000 1.029 245 R CA -0.172 55.917 56.100 -0.018 0.000 0.929 245 R CB 0.775 31.078 30.300 0.006 0.000 1.046 245 R HN 0.823 nan 8.270 nan 0.000 0.461 246 I N 0.404 120.995 120.570 0.034 0.000 3.067 246 I HA 0.655 4.824 4.170 -0.001 0.000 0.312 246 I C -2.193 173.949 176.117 0.042 0.000 1.073 246 I CA -3.297 58.035 61.300 0.052 0.000 1.016 246 I CB 2.727 40.794 38.000 0.110 0.000 1.227 246 I HN 0.460 nan 8.210 nan 0.000 0.456 247 P HA 0.237 nan 4.420 nan 0.000 0.230 247 P C -0.832 176.462 177.300 -0.010 0.000 1.791 247 P CA 0.060 63.140 63.100 -0.033 0.000 1.020 247 P CB -0.045 31.575 31.700 -0.133 0.000 1.977 248 V N 2.239 122.174 119.914 0.035 0.000 2.680 248 V HA 0.238 4.358 4.120 -0.001 0.000 0.309 248 V C 1.509 177.631 176.094 0.046 0.000 1.052 248 V CA -0.526 61.803 62.300 0.049 0.000 0.908 248 V CB 2.373 34.252 31.823 0.094 0.000 1.001 248 V HN 0.190 nan 8.190 nan 0.000 0.431 249 L N 1.632 122.873 121.223 0.031 0.000 2.162 249 L HA 0.170 4.510 4.340 -0.001 0.000 0.205 249 L C 0.612 177.501 176.870 0.031 0.000 1.086 249 L CA 1.030 55.886 54.840 0.026 0.000 0.778 249 L CB 0.108 42.174 42.059 0.011 0.000 0.928 249 L HN 0.638 nan 8.230 nan 0.000 0.446 250 S N -1.061 114.657 115.700 0.029 0.000 2.540 250 S HA 0.745 5.215 4.470 -0.001 0.000 0.275 250 S C -0.751 173.859 174.600 0.017 0.000 1.123 250 S CA -0.278 57.928 58.200 0.010 0.000 0.907 250 S CB 2.397 65.596 63.200 -0.001 0.000 1.081 250 S HN 0.328 nan 8.310 nan 0.000 0.476 251 A N 1.885 124.686 122.820 -0.031 0.000 2.435 251 A HA -0.030 4.289 4.320 -0.001 0.000 0.686 251 A C -0.742 176.883 177.584 0.069 0.000 0.138 251 A CA -0.562 51.462 52.037 -0.020 0.000 0.024 251 A CB -1.825 17.194 19.000 0.032 0.000 3.974 251 A HN 0.945 nan 8.150 nan 0.000 0.548 252 H N 1.147 120.233 119.070 0.027 0.000 2.525 252 H HA 0.626 5.181 4.556 -0.001 0.000 0.339 252 H C 0.563 175.848 175.328 -0.072 0.000 1.109 252 H CA 0.134 56.186 56.048 0.006 0.000 1.352 252 H CB 1.292 31.059 29.762 0.008 0.000 1.461 252 H HN 0.754 nan 8.280 nan 0.000 0.533 253 S N 2.007 117.708 115.700 0.001 0.000 2.568 253 S HA 0.352 4.822 4.470 -0.001 0.000 0.302 253 S C -0.596 173.746 174.600 -0.431 0.000 1.082 253 S CA -1.056 56.882 58.200 -0.436 0.000 1.009 253 S CB 1.953 64.791 63.200 -0.603 0.000 1.069 253 S HN 0.616 nan 8.310 nan 0.000 0.500 254 E N 0.768 120.520 120.200 -0.748 0.000 2.278 254 E HA 0.309 4.659 4.350 -0.001 0.000 0.272 254 E C -1.409 175.078 176.600 -0.190 0.000 0.890 254 E CA -0.420 55.824 56.400 -0.260 0.000 0.770 254 E CB 2.019 31.656 29.700 -0.105 0.000 1.212 254 E HN 0.433 nan 8.360 nan 0.000 0.415 255 S N 2.470 118.324 115.700 0.257 0.000 2.416 255 S HA 0.282 4.752 4.470 -0.001 0.000 0.287 255 S C -0.460 174.307 174.600 0.280 0.000 1.139 255 S CA -0.483 57.978 58.200 0.435 0.000 1.058 255 S CB 0.072 63.609 63.200 0.562 0.000 0.967 255 S HN 0.291 nan 8.310 nan 0.000 0.495 256 V N 6.906 126.961 119.914 0.235 0.000 2.417 256 V HA 0.428 4.547 4.120 -0.001 0.000 0.291 256 V C -0.768 175.419 176.094 0.155 0.000 1.024 256 V CA -0.862 61.531 62.300 0.155 0.000 0.861 256 V CB 1.178 33.051 31.823 0.082 0.000 0.985 256 V HN 0.835 nan 8.190 nan 0.000 0.436 257 Y N 6.675 126.953 120.300 -0.036 0.000 2.364 257 Y HA 0.791 5.340 4.550 -0.001 0.000 0.340 257 Y C -0.296 175.526 175.900 -0.131 0.000 0.975 257 Y CA -1.130 56.846 58.100 -0.208 0.000 1.089 257 Y CB 1.499 39.797 38.460 -0.271 0.000 1.192 257 Y HN 0.694 nan 8.280 nan 0.000 0.454 258 I N 1.803 121.875 120.570 -0.829 0.000 2.785 258 I HA 0.672 4.841 4.170 -0.001 0.000 0.302 258 I C -1.352 174.248 176.117 -0.863 0.000 1.069 258 I CA -1.052 59.864 61.300 -0.641 0.000 1.045 258 I CB 2.628 40.450 38.000 -0.297 0.000 1.236 258 I HN 0.568 nan 8.210 nan 0.000 0.429 259 E N 3.407 123.325 120.200 -0.471 0.000 2.155 259 E HA 0.326 4.676 4.350 -0.001 0.000 0.264 259 E C -0.578 175.939 176.600 -0.139 0.000 0.886 259 E CA -0.747 55.489 56.400 -0.274 0.000 0.752 259 E CB 2.061 31.684 29.700 -0.129 0.000 1.133 259 E HN 0.794 nan 8.360 nan 0.000 0.414 260 T N 0.009 114.501 114.554 -0.103 0.000 2.788 260 T HA 0.184 4.534 4.350 -0.001 0.000 0.287 260 T C 1.001 175.706 174.700 0.008 0.000 1.007 260 T CA -0.554 61.534 62.100 -0.020 0.000 1.005 260 T CB 1.303 70.179 68.868 0.012 0.000 1.012 260 T HN 0.334 nan 8.240 nan 0.000 0.530 261 K N 0.179 120.608 120.400 0.048 0.000 2.186 261 K HA 0.106 4.425 4.320 -0.001 0.000 0.202 261 K C 0.385 177.023 176.600 0.063 0.000 1.052 261 K CA 0.862 57.176 56.287 0.046 0.000 0.965 261 K CB 0.138 32.664 32.500 0.044 0.000 0.746 261 K HN 0.654 nan 8.250 nan 0.000 0.457 262 E N 0.588 120.855 120.200 0.111 0.000 2.256 262 E HA 0.228 4.578 4.350 -0.001 0.000 0.267 262 E C -1.110 175.543 176.600 0.088 0.000 0.892 262 E CA -0.658 55.819 56.400 0.129 0.000 0.775 262 E CB 2.681 32.507 29.700 0.210 0.000 1.207 262 E HN -0.231 nan 8.360 nan 0.000 0.420 263 V N 1.873 121.802 119.914 0.023 0.000 2.617 263 V HA 0.177 4.297 4.120 -0.001 0.000 0.304 263 V C 0.022 175.959 176.094 -0.263 0.000 1.040 263 V CA 0.409 62.659 62.300 -0.083 0.000 1.149 263 V CB 0.433 32.225 31.823 -0.050 0.000 0.914 263 V HN 0.751 nan 8.190 nan 0.000 0.487 264 A N 7.919 130.426 122.820 -0.521 0.000 2.328 264 A HA 0.720 5.040 4.320 -0.001 0.000 0.318 264 A C -2.403 174.741 177.584 -0.734 0.000 1.347 264 A CA -1.730 49.584 52.037 -1.205 0.000 0.842 264 A CB 0.500 18.633 19.000 -1.445 0.000 1.148 264 A HN 0.682 nan 8.150 nan 0.000 0.499 265 P HA -0.004 nan 4.420 nan 0.000 0.264 265 P C 1.004 178.142 177.300 -0.271 0.000 1.183 265 P CA -0.206 62.738 63.100 -0.260 0.000 0.763 265 P CB 0.488 32.118 31.700 -0.116 0.000 0.807 266 I N 2.335 122.807 120.570 -0.163 0.000 2.286 266 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 266 I C 1.845 177.924 176.117 -0.064 0.000 1.115 266 I CA 1.610 62.839 61.300 -0.118 0.000 1.392 266 I CB -1.070 36.895 38.000 -0.059 0.000 1.065 266 I HN 0.426 nan 8.210 nan 0.000 0.418 267 E N 0.858 121.039 120.200 -0.032 0.000 2.150 267 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 267 E C 2.014 178.639 176.600 0.040 0.000 0.985 267 E CA 0.826 57.234 56.400 0.012 0.000 0.814 267 E CB -0.127 29.586 29.700 0.022 0.000 0.752 267 E HN 0.586 nan 8.360 nan 0.000 0.466 268 E N 0.310 120.531 120.200 0.035 0.000 2.152 268 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 268 E C 2.184 178.904 176.600 0.200 0.000 0.983 268 E CA 0.573 57.067 56.400 0.156 0.000 0.818 268 E CB 0.160 30.021 29.700 0.269 0.000 0.758 268 E HN 0.020 nan 8.360 nan 0.000 0.467 269 V N 1.749 121.637 119.914 -0.043 0.000 2.307 269 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 269 V C 2.120 178.267 176.094 0.088 0.000 1.045 269 V CA 1.758 64.051 62.300 -0.011 0.000 1.024 269 V CB -0.355 31.364 31.823 -0.174 0.000 0.651 269 V HN 0.175 nan 8.190 nan 0.000 0.449 270 K N 0.278 120.713 120.400 0.059 0.000 2.032 270 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 270 K C 2.295 178.958 176.600 0.104 0.000 1.048 270 K CA 1.657 57.992 56.287 0.079 0.000 0.927 270 K CB -0.470 32.069 32.500 0.065 0.000 0.712 270 K HN 0.481 nan 8.250 nan 0.000 0.441 271 A N 1.337 124.226 122.820 0.115 0.000 1.898 271 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 271 A C 2.361 180.029 177.584 0.141 0.000 1.181 271 A CA 1.792 53.901 52.037 0.120 0.000 0.620 271 A CB -0.699 18.371 19.000 0.118 0.000 0.819 271 A HN 0.344 nan 8.150 nan 0.000 0.442 272 A N -0.055 122.876 122.820 0.184 0.000 1.902 272 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 272 A C 2.119 179.802 177.584 0.164 0.000 1.181 272 A CA 1.534 53.680 52.037 0.182 0.000 0.623 272 A CB -0.602 18.550 19.000 0.253 0.000 0.818 272 A HN 0.490 nan 8.150 nan 0.000 0.443 273 I N -0.273 120.382 120.570 0.140 0.000 2.226 273 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 273 I C 2.941 179.155 176.117 0.162 0.000 1.100 273 I CA 1.045 62.419 61.300 0.125 0.000 1.374 273 I CB -0.280 37.774 38.000 0.091 0.000 1.057 273 I HN 0.358 nan 8.210 nan 0.000 0.413 274 A N 0.549 123.450 122.820 0.136 0.000 1.972 274 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 274 A C 2.395 180.051 177.584 0.119 0.000 1.169 274 A CA 1.734 53.842 52.037 0.118 0.000 0.635 274 A CB -0.653 18.406 19.000 0.099 0.000 0.810 274 A HN 0.435 nan 8.150 nan 0.000 0.446 275 A N -1.957 120.945 122.820 0.137 0.000 2.208 275 A HA 0.343 4.662 4.320 -0.001 0.000 0.209 275 A C 0.575 178.250 177.584 0.152 0.000 1.161 275 A CA -0.151 51.958 52.037 0.121 0.000 0.782 275 A CB -0.382 18.684 19.000 0.110 0.000 0.816 275 A HN 0.409 nan 8.150 nan 0.000 0.477 276 F N 2.244 122.213 119.950 0.032 0.000 2.427 276 F HA 0.411 4.938 4.527 -0.001 0.000 0.352 276 F C -2.051 173.761 175.800 0.020 0.000 1.100 276 F CA -2.952 55.064 58.000 0.026 0.000 1.191 276 F CB 0.931 39.949 39.000 0.031 0.000 1.128 276 F HN -0.003 nan 8.300 nan 0.000 0.533 277 P HA 0.186 nan 4.420 nan 0.000 0.268 277 P C 0.457 177.634 177.300 -0.204 0.000 1.205 277 P CA 0.802 63.714 63.100 -0.314 0.000 0.771 277 P CB 0.950 32.435 31.700 -0.359 0.000 0.858 278 G N 1.439 110.209 108.800 -0.049 0.000 2.234 278 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.260 278 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.260 278 G C 0.298 175.206 174.900 0.012 0.000 0.987 278 G CA 0.209 45.322 45.100 0.022 0.000 0.625 278 G HN 0.926 nan 8.290 nan 0.000 0.532 279 A N -0.397 122.462 122.820 0.065 0.000 2.324 279 A HA 0.832 5.152 4.320 -0.001 0.000 0.330 279 A C -0.338 177.241 177.584 -0.010 0.000 1.165 279 A CA -0.118 51.950 52.037 0.051 0.000 0.813 279 A CB 2.106 21.224 19.000 0.197 0.000 1.197 279 A HN 1.169 nan 8.150 nan 0.000 0.484 280 V N 3.104 122.973 119.914 -0.075 0.000 2.483 280 V HA 0.280 4.399 4.120 -0.001 0.000 0.297 280 V C -0.624 175.543 176.094 0.121 0.000 1.027 280 V CA -0.486 61.814 62.300 0.001 0.000 0.855 280 V CB 1.424 33.209 31.823 -0.064 0.000 0.995 280 V HN 0.842 nan 8.190 nan 0.000 0.424 281 L N 4.998 126.301 121.223 0.133 0.000 2.369 281 L HA 0.386 4.725 4.340 -0.001 0.000 0.279 281 L C 0.304 177.281 176.870 0.178 0.000 1.108 281 L CA 0.843 55.773 54.840 0.151 0.000 0.852 281 L CB 0.295 42.426 42.059 0.120 0.000 1.169 281 L HN 0.690 nan 8.230 nan 0.000 0.452 282 E N 4.412 124.739 120.200 0.211 0.000 2.256 282 E HA 0.261 4.611 4.350 -0.001 0.000 0.243 282 E C -1.258 175.438 176.600 0.160 0.000 0.925 282 E CA -0.192 56.315 56.400 0.177 0.000 0.748 282 E CB 0.747 30.563 29.700 0.193 0.000 1.206 282 E HN 0.422 nan 8.360 nan 0.000 0.428 283 D N 2.637 123.111 120.400 0.124 0.000 2.445 283 D HA 0.120 4.759 4.640 -0.001 0.000 0.236 283 D C -1.720 174.636 176.300 0.094 0.000 1.315 283 D CA -0.347 53.727 54.000 0.124 0.000 0.924 283 D CB 0.735 41.612 40.800 0.128 0.000 1.447 283 D HN 0.241 nan 8.370 nan 0.000 0.532 284 D N 2.809 123.257 120.400 0.080 0.000 2.527 284 D HA 0.047 4.686 4.640 -0.001 0.000 0.242 284 D C 1.420 177.751 176.300 0.052 0.000 1.285 284 D CA -0.444 53.602 54.000 0.078 0.000 0.886 284 D CB 0.893 41.763 40.800 0.115 0.000 1.402 284 D HN 0.077 nan 8.370 nan 0.000 0.528 285 V N 1.088 121.032 119.914 0.049 0.000 2.759 285 V HA -0.007 4.113 4.120 -0.001 0.000 0.256 285 V C 2.159 178.242 176.094 -0.017 0.000 1.080 285 V CA 1.640 63.971 62.300 0.050 0.000 1.101 285 V CB -0.840 31.019 31.823 0.061 0.000 0.698 285 V HN 0.389 nan 8.190 nan 0.000 0.477 286 A N 0.172 122.940 122.820 -0.086 0.000 2.024 286 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 286 A C 1.752 179.107 177.584 -0.382 0.000 1.164 286 A CA 2.018 53.912 52.037 -0.239 0.000 0.643 286 A CB -0.868 17.937 19.000 -0.326 0.000 0.806 286 A HN 0.835 nan 8.150 nan 0.000 0.451 287 H N -1.388 117.666 119.070 -0.026 0.000 2.475 287 H HA 0.329 4.885 4.556 -0.001 0.000 0.276 287 H C -0.360 174.907 175.328 -0.100 0.000 1.126 287 H CA -0.199 55.819 56.048 -0.050 0.000 1.023 287 H CB 0.118 29.851 29.762 -0.049 0.000 1.669 287 H HN 0.546 nan 8.280 nan 0.000 0.573 288 Q N 0.890 120.672 119.800 -0.029 0.000 2.435 288 Q HA -0.168 4.172 4.340 -0.001 0.000 0.312 288 Q C -0.709 174.958 176.000 -0.555 0.000 1.333 288 Q CA 0.255 55.967 55.803 -0.151 0.000 0.883 288 Q CB -0.914 27.778 28.738 -0.076 0.000 1.170 288 Q HN 0.473 nan 8.270 nan 0.000 0.443 289 I N 1.650 122.007 120.570 -0.356 0.000 2.312 289 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 289 I C 0.043 175.990 176.117 -0.283 0.000 1.008 289 I CA -0.332 60.747 61.300 -0.370 0.000 1.226 289 I CB -0.120 37.818 38.000 -0.103 0.000 1.371 289 I HN 0.134 nan 8.210 nan 0.000 0.468 290 Y N 4.771 125.100 120.300 0.049 0.000 2.638 290 Y HA 0.663 5.213 4.550 -0.001 0.000 0.335 290 Y C -3.051 172.925 175.900 0.127 0.000 1.155 290 Y CA -3.534 54.620 58.100 0.090 0.000 1.046 290 Y CB 0.153 38.631 38.460 0.031 0.000 1.303 290 Y HN 0.276 nan 8.280 nan 0.000 0.460 291 P HA 0.206 nan 4.420 nan 0.000 0.268 291 P C -1.216 176.342 177.300 0.431 0.000 1.205 291 P CA 0.095 63.407 63.100 0.354 0.000 0.771 291 P CB 0.530 32.464 31.700 0.390 0.000 0.858 292 Q N 0.989 120.907 119.800 0.197 0.000 2.289 292 Q HA 0.481 4.821 4.340 -0.001 0.000 0.270 292 Q C 0.702 176.754 176.000 0.086 0.000 1.038 292 Q CA -0.731 55.194 55.803 0.204 0.000 0.812 292 Q CB 2.218 31.039 28.738 0.138 0.000 1.300 292 Q HN 0.374 nan 8.270 nan 0.000 0.427 293 A N 3.146 126.040 122.820 0.123 0.000 1.884 293 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 293 A C 1.750 179.354 177.584 0.032 0.000 1.197 293 A CA 2.359 54.442 52.037 0.076 0.000 0.637 293 A CB -0.951 18.111 19.000 0.103 0.000 0.827 293 A HN 0.874 nan 8.150 nan 0.000 0.450 294 I N -3.049 117.540 120.570 0.031 0.000 2.493 294 I HA -0.182 3.987 4.170 -0.001 0.000 0.254 294 I C 1.543 177.641 176.117 -0.031 0.000 1.160 294 I CA 2.036 63.339 61.300 0.006 0.000 1.445 294 I CB -0.589 37.419 38.000 0.014 0.000 1.086 294 I HN 0.106 nan 8.210 nan 0.000 0.433 295 N N 1.925 120.582 118.700 -0.071 0.000 2.354 295 N HA 0.036 4.776 4.740 -0.001 0.000 0.179 295 N C 1.915 177.290 175.510 -0.226 0.000 1.021 295 N CA 1.456 54.412 53.050 -0.158 0.000 0.887 295 N CB -0.094 38.258 38.487 -0.225 0.000 0.974 295 N HN 0.565 nan 8.380 nan 0.000 0.437 296 A N 0.448 123.165 122.820 -0.173 0.000 2.021 296 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 296 A C 0.866 178.493 177.584 0.072 0.000 1.163 296 A CA 0.023 52.040 52.037 -0.033 0.000 0.676 296 A CB -0.136 18.924 19.000 0.100 0.000 0.818 296 A HN 0.010 nan 8.150 nan 0.000 0.453 297 V N 0.401 120.327 119.914 0.020 0.000 2.557 297 V HA 0.374 4.494 4.120 -0.001 0.000 0.301 297 V C 1.606 177.713 176.094 0.022 0.000 1.026 297 V CA 1.312 63.625 62.300 0.022 0.000 1.137 297 V CB -0.040 31.787 31.823 0.006 0.000 0.917 297 V HN 1.115 nan 8.190 nan 0.000 0.484 298 G N 3.571 112.385 108.800 0.023 0.000 2.175 298 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 298 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 298 G C 0.289 175.193 174.900 0.007 0.000 0.982 298 G CA 0.239 45.343 45.100 0.007 0.000 0.641 298 G HN 1.104 nan 8.290 nan 0.000 0.527 299 S N -1.041 114.690 115.700 0.052 0.000 2.532 299 S HA 0.693 5.163 4.470 -0.001 0.000 0.301 299 S C 1.317 175.918 174.600 0.002 0.000 1.083 299 S CA -0.309 57.924 58.200 0.055 0.000 1.025 299 S CB 1.340 64.676 63.200 0.227 0.000 1.056 299 S HN 0.314 nan 8.310 nan 0.000 0.494 300 R N 1.202 121.618 120.500 -0.139 0.000 2.275 300 R HA 0.135 4.474 4.340 -0.001 0.000 0.199 300 R C -0.239 176.006 176.300 -0.092 0.000 0.989 300 R CA 0.301 56.267 56.100 -0.223 0.000 1.016 300 R CB -0.036 29.819 30.300 -0.743 0.000 0.918 300 R HN 0.612 nan 8.270 nan 0.000 0.473 301 D N 0.622 120.913 120.400 -0.182 0.000 2.344 301 D HA 0.067 4.707 4.640 -0.001 0.000 0.244 301 D C -0.128 175.901 176.300 -0.453 0.000 1.134 301 D CA 0.524 54.288 54.000 -0.394 0.000 0.930 301 D CB 1.226 41.571 40.800 -0.759 0.000 1.175 301 D HN -0.161 nan 8.370 nan 0.000 0.437 302 T N 1.384 115.696 114.554 -0.403 0.000 2.758 302 T HA 0.386 4.736 4.350 -0.001 0.000 0.285 302 T C -0.352 174.145 174.700 -0.338 0.000 0.981 302 T CA -0.447 61.513 62.100 -0.233 0.000 0.965 302 T CB 0.100 68.943 68.868 -0.042 0.000 0.927 302 T HN 0.064 nan 8.240 nan 0.000 0.448 303 F N 2.353 122.335 119.950 0.053 0.000 2.420 303 F HA 0.609 5.136 4.527 -0.001 0.000 0.342 303 F C 0.059 175.902 175.800 0.071 0.000 1.113 303 F CA -0.963 57.078 58.000 0.068 0.000 1.059 303 F CB 1.372 40.414 39.000 0.071 0.000 1.128 303 F HN 0.167 nan 8.300 nan 0.000 0.475 304 V N 2.380 122.445 119.914 0.252 0.000 2.588 304 V HA 0.943 5.062 4.120 -0.001 0.000 0.304 304 V C 0.029 176.263 176.094 0.233 0.000 1.042 304 V CA -0.524 61.895 62.300 0.198 0.000 0.877 304 V CB 1.136 33.038 31.823 0.131 0.000 0.996 304 V HN 0.988 nan 8.190 nan 0.000 0.425 305 G N 2.331 111.295 108.800 0.274 0.000 2.846 305 G HA2 0.555 4.514 3.960 -0.001 0.000 0.299 305 G HA3 0.555 4.514 3.960 -0.001 0.000 0.299 305 G C -0.397 174.662 174.900 0.265 0.000 1.242 305 G CA -0.832 44.428 45.100 0.266 0.000 0.800 305 G HN 0.392 nan 8.290 nan 0.000 0.538 306 R N -1.031 119.601 120.500 0.220 0.000 3.484 306 R HA -0.168 4.172 4.340 -0.001 0.000 0.260 306 R C 0.099 176.484 176.300 0.141 0.000 1.053 306 R CA 0.478 56.664 56.100 0.143 0.000 0.703 306 R CB -2.281 28.070 30.300 0.085 0.000 1.089 306 R HN 0.511 nan 8.270 nan 0.000 0.459 307 I N 2.160 122.808 120.570 0.131 0.000 2.471 307 I HA 0.114 4.283 4.170 -0.001 0.000 0.286 307 I C 1.220 177.385 176.117 0.081 0.000 1.079 307 I CA 0.385 61.749 61.300 0.108 0.000 1.398 307 I CB 0.450 38.500 38.000 0.084 0.000 1.403 307 I HN 0.137 nan 8.210 nan 0.000 0.530 308 R N 4.569 125.125 120.500 0.093 0.000 2.664 308 R HA 0.415 4.755 4.340 -0.001 0.000 0.266 308 R C -1.464 174.903 176.300 0.111 0.000 1.046 308 R CA -1.159 54.985 56.100 0.074 0.000 0.885 308 R CB 1.184 31.516 30.300 0.053 0.000 1.254 308 R HN 0.344 nan 8.270 nan 0.000 0.465 309 K N 1.202 121.645 120.400 0.072 0.000 2.355 309 K HA 0.001 4.320 4.320 -0.001 0.000 0.270 309 K C -0.436 176.269 176.600 0.175 0.000 1.003 309 K CA 0.015 56.357 56.287 0.090 0.000 0.957 309 K CB 0.614 33.134 32.500 0.033 0.000 0.939 309 K HN 0.600 nan 8.250 nan 0.000 0.482 310 D N 2.135 122.700 120.400 0.274 0.000 2.400 310 D HA -0.060 4.580 4.640 -0.001 0.000 0.238 310 D C 1.002 177.384 176.300 0.136 0.000 1.157 310 D CA 0.252 54.447 54.000 0.324 0.000 0.889 310 D CB 0.652 41.706 40.800 0.423 0.000 1.199 310 D HN 0.427 nan 8.370 nan 0.000 0.436 311 L N 1.571 122.840 121.223 0.077 0.000 2.478 311 L HA 0.048 4.388 4.340 -0.001 0.000 0.223 311 L C 0.893 177.785 176.870 0.037 0.000 1.140 311 L CA 0.719 55.577 54.840 0.031 0.000 0.842 311 L CB -0.173 41.883 42.059 -0.005 0.000 0.953 311 L HN 0.510 nan 8.230 nan 0.000 0.452 312 D N -0.830 119.605 120.400 0.059 0.000 2.412 312 D HA 0.140 4.780 4.640 -0.001 0.000 0.298 312 D C 0.754 177.091 176.300 0.061 0.000 1.136 312 D CA 0.184 54.212 54.000 0.047 0.000 0.988 312 D CB 0.483 41.303 40.800 0.034 0.000 1.712 312 D HN 0.077 nan 8.370 nan 0.000 0.503 313 A N 2.286 125.164 122.820 0.096 0.000 2.404 313 A HA 0.168 4.487 4.320 -0.001 0.000 0.273 313 A C 1.249 178.882 177.584 0.082 0.000 1.144 313 A CA -0.057 52.042 52.037 0.104 0.000 0.806 313 A CB 0.272 19.377 19.000 0.176 0.000 1.080 313 A HN 0.236 nan 8.150 nan 0.000 0.509 314 E N 2.723 122.952 120.200 0.048 0.000 2.204 314 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 314 E C 0.848 177.450 176.600 0.002 0.000 0.989 314 E CA 1.435 57.849 56.400 0.023 0.000 0.824 314 E CB -0.056 29.653 29.700 0.015 0.000 0.756 314 E HN 0.700 nan 8.360 nan 0.000 0.477 315 K N 0.769 121.171 120.400 0.003 0.000 2.372 315 K HA 0.198 4.518 4.320 -0.001 0.000 0.200 315 K C 0.415 176.971 176.600 -0.072 0.000 1.022 315 K CA 0.148 56.413 56.287 -0.036 0.000 1.125 315 K CB 1.231 33.718 32.500 -0.023 0.000 0.855 315 K HN 0.126 nan 8.250 nan 0.000 0.524 316 G N 1.269 110.060 108.800 -0.015 0.000 2.395 316 G HA2 0.550 4.510 3.960 -0.001 0.000 0.283 316 G HA3 0.550 4.510 3.960 -0.001 0.000 0.283 316 G C -0.545 174.327 174.900 -0.046 0.000 1.178 316 G CA -0.366 44.702 45.100 -0.053 0.000 0.837 316 G HN 0.057 nan 8.290 nan 0.000 0.518 317 I N 0.768 121.195 120.570 -0.237 0.000 2.656 317 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 317 I C -1.013 175.035 176.117 -0.114 0.000 1.144 317 I CA -0.917 60.340 61.300 -0.072 0.000 1.038 317 I CB 2.651 40.581 38.000 -0.116 0.000 1.244 317 I HN 0.478 nan 8.210 nan 0.000 0.420 318 H N 5.734 124.879 119.070 0.125 0.000 2.573 318 H HA 0.858 5.414 4.556 -0.001 0.000 0.351 318 H C -0.345 175.059 175.328 0.126 0.000 1.163 318 H CA -0.633 55.522 56.048 0.178 0.000 1.205 318 H CB 1.854 31.733 29.762 0.195 0.000 1.605 318 H HN 0.569 nan 8.280 nan 0.000 0.525 319 M N -0.114 119.651 119.600 0.274 0.000 3.008 319 M HA 0.379 4.859 4.480 -0.001 0.000 0.271 319 M C -1.944 174.560 176.300 0.339 0.000 1.265 319 M CA -0.924 54.523 55.300 0.245 0.000 0.817 319 M CB 3.102 35.797 32.600 0.159 0.000 1.638 319 M HN 0.637 nan 8.290 nan 0.000 0.479 320 W N 2.229 123.574 121.300 0.076 0.000 2.715 320 W HA 0.702 5.362 4.660 -0.001 0.000 0.331 320 W C -2.681 173.888 176.519 0.084 0.000 1.031 320 W CA -0.659 56.718 57.345 0.053 0.000 1.237 320 W CB 1.920 31.387 29.460 0.013 0.000 1.378 320 W HN 0.591 nan 8.180 nan 0.000 0.454 321 V N 6.545 126.277 119.914 -0.303 0.000 2.487 321 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 321 V C -0.425 175.468 176.094 -0.334 0.000 1.028 321 V CA -0.760 61.427 62.300 -0.189 0.000 0.860 321 V CB 1.540 33.318 31.823 -0.076 0.000 0.991 321 V HN 0.292 nan 8.190 nan 0.000 0.427 322 V N 3.184 123.030 119.914 -0.114 0.000 2.709 322 V HA 0.830 4.949 4.120 -0.001 0.000 0.308 322 V C -0.314 175.871 176.094 0.152 0.000 1.062 322 V CA -0.239 62.038 62.300 -0.039 0.000 0.901 322 V CB 2.155 33.976 31.823 -0.004 0.000 1.003 322 V HN 0.905 nan 8.190 nan 0.000 0.425 323 S N 1.628 117.396 115.700 0.114 0.000 2.547 323 S HA 0.333 4.803 4.470 -0.001 0.000 0.270 323 S C -1.635 173.003 174.600 0.064 0.000 1.150 323 S CA -0.635 57.650 58.200 0.141 0.000 0.850 323 S CB 1.833 65.083 63.200 0.085 0.000 1.118 323 S HN 0.904 nan 8.310 nan 0.000 0.461 324 D N 2.371 122.815 120.400 0.074 0.000 2.412 324 D HA 0.044 4.683 4.640 -0.001 0.000 0.257 324 D C 1.347 177.612 176.300 -0.058 0.000 1.217 324 D CA 0.107 54.112 54.000 0.008 0.000 0.897 324 D CB 0.507 41.332 40.800 0.042 0.000 1.132 324 D HN 0.663 nan 8.370 nan 0.000 0.493 325 N N 4.390 122.965 118.700 -0.209 0.000 2.396 325 N HA -0.147 4.593 4.740 -0.001 0.000 0.180 325 N C 1.580 177.014 175.510 -0.126 0.000 1.028 325 N CA 0.487 53.343 53.050 -0.324 0.000 0.893 325 N CB -0.061 37.861 38.487 -0.942 0.000 0.967 325 N HN 0.486 nan 8.380 nan 0.000 0.440 326 L N -0.208 120.976 121.223 -0.066 0.000 2.529 326 L HA 0.214 4.554 4.340 -0.001 0.000 0.223 326 L C 1.885 178.781 176.870 0.044 0.000 1.113 326 L CA 0.094 54.931 54.840 -0.005 0.000 0.861 326 L CB -0.004 42.053 42.059 -0.004 0.000 1.012 326 L HN 0.058 nan 8.230 nan 0.000 0.461 327 L N -0.685 120.576 121.223 0.063 0.000 2.562 327 L HA 0.073 4.412 4.340 -0.001 0.000 0.188 327 L C 2.247 179.252 176.870 0.224 0.000 1.342 327 L CA 0.124 55.052 54.840 0.146 0.000 1.104 327 L CB -0.513 41.610 42.059 0.107 0.000 1.257 327 L HN -0.088 nan 8.230 nan 0.000 0.632 328 K N 1.061 121.606 120.400 0.242 0.000 2.147 328 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 328 K C 1.672 178.335 176.600 0.106 0.000 1.049 328 K CA 1.484 57.922 56.287 0.252 0.000 0.936 328 K CB -0.790 31.848 32.500 0.231 0.000 0.722 328 K HN 0.408 nan 8.250 nan 0.000 0.446 329 G N -1.573 107.267 108.800 0.067 0.000 2.598 329 G HA2 0.125 4.084 3.960 -0.001 0.000 0.215 329 G HA3 0.125 4.084 3.960 -0.001 0.000 0.215 329 G C 0.854 175.777 174.900 0.038 0.000 1.131 329 G CA 0.878 46.001 45.100 0.038 0.000 0.785 329 G HN 0.493 nan 8.290 nan 0.000 0.539 330 A N -0.598 122.250 122.820 0.047 0.000 1.587 330 A HA 0.696 5.016 4.320 -0.001 0.000 0.144 330 A C 2.147 179.761 177.584 0.051 0.000 1.543 330 A CA 1.177 53.239 52.037 0.042 0.000 2.098 330 A CB -1.030 17.995 19.000 0.042 0.000 2.085 330 A HN 0.706 nan 8.150 nan 0.000 1.270 331 A N -0.759 122.110 122.820 0.081 0.000 1.865 331 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 331 A C 2.137 179.815 177.584 0.157 0.000 1.191 331 A CA 1.856 53.955 52.037 0.103 0.000 0.623 331 A CB -1.234 17.829 19.000 0.106 0.000 0.826 331 A HN 1.013 nan 8.150 nan 0.000 0.444 332 W N 0.979 122.285 121.300 0.010 0.000 2.358 332 W HA -0.190 4.469 4.660 -0.001 0.000 0.303 332 W C 2.019 178.543 176.519 0.009 0.000 1.208 332 W CA 1.588 58.939 57.345 0.009 0.000 1.274 332 W CB -0.301 29.160 29.460 0.002 0.000 1.138 332 W HN 0.535 nan 8.180 nan 0.000 0.515 333 N N 0.326 118.867 118.700 -0.266 0.000 2.166 333 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 333 N C 1.751 177.065 175.510 -0.327 0.000 1.019 333 N CA 1.937 54.745 53.050 -0.403 0.000 0.856 333 N CB -0.340 38.043 38.487 -0.173 0.000 0.993 333 N HN 0.040 nan 8.380 nan 0.000 0.426 334 S N 0.098 115.697 115.700 -0.168 0.000 2.355 334 S HA -0.055 4.415 4.470 -0.001 0.000 0.222 334 S C 2.096 176.618 174.600 -0.131 0.000 1.031 334 S CA 0.769 58.903 58.200 -0.110 0.000 0.993 334 S CB -0.192 62.996 63.200 -0.021 0.000 0.859 334 S HN 0.161 nan 8.310 nan 0.000 0.453 335 V N 1.772 121.622 119.914 -0.107 0.000 2.427 335 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 335 V C 2.499 178.465 176.094 -0.213 0.000 1.051 335 V CA 1.665 63.934 62.300 -0.052 0.000 1.048 335 V CB -0.612 31.297 31.823 0.143 0.000 0.666 335 V HN 0.492 nan 8.190 nan 0.000 0.456 336 Q N -0.395 119.042 119.800 -0.605 0.000 2.167 336 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 336 Q C 2.222 178.003 176.000 -0.366 0.000 0.970 336 Q CA 1.593 56.938 55.803 -0.764 0.000 0.855 336 Q CB -0.092 27.798 28.738 -1.414 0.000 0.911 336 Q HN 0.636 nan 8.270 nan 0.000 0.438 337 I N 0.438 120.831 120.570 -0.296 0.000 2.179 337 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 337 I C 2.418 178.456 176.117 -0.132 0.000 1.088 337 I CA 1.064 62.252 61.300 -0.186 0.000 1.357 337 I CB -0.392 37.509 38.000 -0.164 0.000 1.051 337 I HN 0.237 nan 8.210 nan 0.000 0.409 338 A N 0.330 123.080 122.820 -0.116 0.000 1.908 338 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 338 A C 2.200 179.773 177.584 -0.018 0.000 1.181 338 A CA 1.802 53.792 52.037 -0.078 0.000 0.627 338 A CB -0.622 18.343 19.000 -0.060 0.000 0.818 338 A HN 0.464 nan 8.150 nan 0.000 0.445 339 E N -0.993 119.205 120.200 -0.005 0.000 2.106 339 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 339 E C 1.994 178.645 176.600 0.085 0.000 0.984 339 E CA 1.519 57.964 56.400 0.075 0.000 0.806 339 E CB -0.229 29.517 29.700 0.077 0.000 0.750 339 E HN 0.620 nan 8.360 nan 0.000 0.458 340 T N 1.351 115.905 114.554 -0.000 0.000 2.812 340 T HA -0.053 4.297 4.350 -0.001 0.000 0.264 340 T C 1.976 176.680 174.700 0.007 0.000 1.042 340 T CA 0.530 62.625 62.100 -0.007 0.000 1.140 340 T CB -0.120 68.713 68.868 -0.059 0.000 0.870 340 T HN 0.056 nan 8.240 nan 0.000 0.445 341 L N 0.538 121.758 121.223 -0.005 0.000 2.012 341 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 341 L C 2.692 179.593 176.870 0.052 0.000 1.073 341 L CA 1.727 56.570 54.840 0.005 0.000 0.748 341 L CB -0.713 41.312 42.059 -0.057 0.000 0.891 341 L HN 0.448 nan 8.230 nan 0.000 0.431 342 H N 0.294 119.372 119.070 0.013 0.000 2.290 342 H HA -0.244 4.312 4.556 -0.001 0.000 0.298 342 H C 2.164 177.545 175.328 0.089 0.000 1.087 342 H CA 2.128 58.232 56.048 0.094 0.000 1.291 342 H CB 0.104 29.967 29.762 0.169 0.000 1.369 342 H HN 0.434 nan 8.280 nan 0.000 0.492 343 E N 0.686 120.864 120.200 -0.037 0.000 2.114 343 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 343 E C 1.957 178.500 176.600 -0.096 0.000 1.008 343 E CA 1.371 57.728 56.400 -0.071 0.000 0.810 343 E CB -0.003 29.715 29.700 0.030 0.000 0.739 343 E HN 0.505 nan 8.360 nan 0.000 0.456 344 R N -1.092 119.377 120.500 -0.053 0.000 2.317 344 R HA 0.136 4.476 4.340 -0.001 0.000 0.208 344 R C 0.913 177.193 176.300 -0.033 0.000 0.914 344 R CA 0.448 56.530 56.100 -0.031 0.000 1.060 344 R CB 0.597 30.896 30.300 -0.001 0.000 1.015 344 R HN 0.293 nan 8.270 nan 0.000 0.498 345 G N 1.504 110.267 108.800 -0.063 0.000 2.225 345 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.264 345 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.264 345 G C 0.293 175.207 174.900 0.024 0.000 1.060 345 G CA -0.118 44.962 45.100 -0.033 0.000 0.833 345 G HN 0.317 nan 8.290 nan 0.000 0.498 346 L N -0.677 120.581 121.223 0.058 0.000 2.808 346 L HA 0.262 4.601 4.340 -0.001 0.000 0.246 346 L C 0.924 177.904 176.870 0.182 0.000 1.153 346 L CA -0.286 54.634 54.840 0.133 0.000 0.956 346 L CB 0.880 43.058 42.059 0.199 0.000 1.270 346 L HN 0.105 nan 8.230 nan 0.000 0.528 347 V N 3.448 123.425 119.914 0.105 0.000 2.352 347 V HA 0.252 4.372 4.120 -0.001 0.000 0.253 347 V C 0.311 176.465 176.094 0.100 0.000 1.083 347 V CA -0.102 62.229 62.300 0.051 0.000 0.993 347 V CB -0.284 31.492 31.823 -0.079 0.000 1.111 347 V HN 0.439 nan 8.190 nan 0.000 0.490 348 R N 4.652 125.216 120.500 0.107 0.000 2.710 348 R HA 0.604 4.943 4.340 -0.001 0.000 0.270 348 R C -3.430 172.924 176.300 0.091 0.000 1.021 348 R CA -1.949 54.207 56.100 0.094 0.000 0.889 348 R CB 1.736 32.078 30.300 0.069 0.000 1.243 348 R HN 0.273 nan 8.270 nan 0.000 0.464 349 P HA 0.092 nan 4.420 nan 0.000 0.271 349 P C -0.517 176.811 177.300 0.046 0.000 1.218 349 P CA -0.014 63.120 63.100 0.057 0.000 0.780 349 P CB 0.749 32.477 31.700 0.047 0.000 0.901 350 T N -1.460 113.121 114.554 0.045 0.000 2.795 350 T HA 0.554 4.904 4.350 -0.001 0.000 0.282 350 T C 1.120 175.821 174.700 0.003 0.000 0.980 350 T CA -0.421 61.689 62.100 0.016 0.000 1.012 350 T CB 1.346 70.233 68.868 0.031 0.000 0.936 350 T HN 0.309 nan 8.240 nan 0.000 0.457 351 A N 2.116 124.927 122.820 -0.014 0.000 1.930 351 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 351 A C 1.099 178.668 177.584 -0.026 0.000 1.175 351 A CA 0.761 52.789 52.037 -0.015 0.000 0.627 351 A CB -0.368 18.620 19.000 -0.020 0.000 0.815 351 A HN 0.894 nan 8.150 nan 0.000 0.443 352 E N 0.374 120.547 120.200 -0.044 0.000 2.114 352 E HA 0.410 4.759 4.350 -0.001 0.000 0.266 352 E C -1.339 175.205 176.600 -0.092 0.000 0.896 352 E CA -0.784 55.576 56.400 -0.066 0.000 0.750 352 E CB 0.729 30.381 29.700 -0.079 0.000 1.121 352 E HN 0.234 nan 8.360 nan 0.000 0.413 353 L N 4.835 126.007 121.223 -0.085 0.000 2.410 353 L HA 0.130 4.469 4.340 -0.001 0.000 0.273 353 L C 0.061 176.796 176.870 -0.224 0.000 1.152 353 L CA 0.907 55.681 54.840 -0.108 0.000 0.855 353 L CB 0.453 42.476 42.059 -0.060 0.000 1.129 353 L HN 0.571 nan 8.230 nan 0.000 0.463 354 K N 5.170 125.283 120.400 -0.479 0.000 2.506 354 K HA 0.297 4.617 4.320 -0.001 0.000 0.204 354 K C -1.240 174.836 176.600 -0.873 0.000 1.045 354 K CA -0.042 55.833 56.287 -0.687 0.000 1.074 354 K CB 0.290 32.309 32.500 -0.801 0.000 0.842 354 K HN 0.431 nan 8.250 nan 0.000 0.514 355 F N 0.779 120.702 119.950 -0.046 0.000 2.565 355 F HA 0.260 4.787 4.527 -0.001 0.000 0.313 355 F C 0.186 175.971 175.800 -0.025 0.000 1.091 355 F CA -1.234 56.763 58.000 -0.005 0.000 0.915 355 F CB 1.452 40.433 39.000 -0.032 0.000 1.208 355 F HN -0.154 nan 8.300 nan 0.000 0.453 356 E N 3.247 123.569 120.200 0.204 0.000 2.366 356 E HA 0.186 4.535 4.350 -0.001 0.000 0.266 356 E C -1.038 175.571 176.600 0.014 0.000 1.015 356 E CA -0.275 56.175 56.400 0.084 0.000 0.906 356 E CB 0.655 30.413 29.700 0.098 0.000 0.979 356 E HN 0.576 nan 8.360 nan 0.000 0.443 357 L N 6.308 127.477 121.223 -0.090 0.000 2.295 357 L HA 0.223 4.562 4.340 -0.001 0.000 0.288 357 L C 0.620 177.470 176.870 -0.034 0.000 1.079 357 L CA -0.265 54.431 54.840 -0.241 0.000 0.830 357 L CB 0.353 42.187 42.059 -0.374 0.000 1.200 357 L HN 0.398 nan 8.230 nan 0.000 0.438 358 K N 0.000 120.430 120.400 0.051 0.000 2.780 358 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 358 K CA 0.000 56.342 56.287 0.091 0.000 0.838 358 K CB 0.000 32.519 32.500 0.032 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543