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 2g5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGERVT MTcKSSQSLR NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTE FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 2.160 122.745 120.570 0.025 0.000 2.517 2 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 2 I C 0.513 176.642 176.117 0.019 0.000 1.106 2 I CA 0.092 61.410 61.300 0.031 0.000 1.402 2 I CB 0.971 38.998 38.000 0.045 0.000 1.399 2 I HN -0.345 nan 8.210 nan 0.000 0.535 3 V N 8.171 128.100 119.914 0.025 0.000 2.498 3 V HA 0.263 4.383 4.120 -0.000 0.000 0.279 3 V C 0.424 176.535 176.094 0.028 0.000 1.048 3 V CA -0.367 61.949 62.300 0.027 0.000 0.967 3 V CB 1.227 33.069 31.823 0.032 0.000 0.988 3 V HN 0.557 nan 8.190 nan 0.000 0.473 4 M N 3.888 123.505 119.600 0.029 0.000 2.364 4 M HA 0.511 4.991 4.480 -0.000 0.000 0.334 4 M C -0.368 175.965 176.300 0.054 0.000 1.107 4 M CA -0.185 55.131 55.300 0.028 0.000 0.988 4 M CB 1.549 34.149 32.600 -0.000 0.000 1.673 4 M HN 0.530 nan 8.290 nan 0.000 0.441 5 S N 2.454 118.191 115.700 0.063 0.000 2.532 5 S HA 0.601 5.071 4.470 -0.000 0.000 0.299 5 S C -0.642 174.016 174.600 0.097 0.000 1.105 5 S CA -0.795 57.452 58.200 0.078 0.000 1.018 5 S CB 2.372 65.615 63.200 0.072 0.000 1.021 5 S HN 0.585 nan 8.310 nan 0.000 0.483 6 Q N 1.100 120.966 119.800 0.109 0.000 2.348 6 Q HA 0.771 5.111 4.340 -0.000 0.000 0.271 6 Q C -1.005 175.068 176.000 0.121 0.000 1.067 6 Q CA -0.613 55.274 55.803 0.139 0.000 0.839 6 Q CB 2.179 31.013 28.738 0.161 0.000 1.354 6 Q HN 0.601 nan 8.270 nan 0.000 0.447 7 S N 1.432 117.213 115.700 0.134 0.000 2.535 7 S HA 0.583 5.053 4.470 -0.000 0.000 0.272 7 S C -2.764 171.894 174.600 0.095 0.000 1.149 7 S CA -1.166 57.093 58.200 0.098 0.000 0.888 7 S CB 1.561 64.810 63.200 0.081 0.000 1.110 7 S HN 0.389 nan 8.310 nan 0.000 0.463 8 P HA 0.358 nan 4.420 nan 0.000 0.278 8 P C 0.372 177.707 177.300 0.058 0.000 1.266 8 P CA -0.421 62.711 63.100 0.053 0.000 0.807 8 P CB 0.770 32.491 31.700 0.036 0.000 1.094 9 S N -0.158 115.570 115.700 0.047 0.000 2.353 9 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 9 S C 1.106 175.730 174.600 0.040 0.000 1.035 9 S CA 1.467 59.693 58.200 0.044 0.000 1.025 9 S CB -0.530 62.691 63.200 0.034 0.000 0.902 9 S HN 0.815 nan 8.310 nan 0.000 0.440 10 S N 0.716 116.437 115.700 0.036 0.000 2.536 10 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 10 S C -1.368 173.254 174.600 0.036 0.000 1.134 10 S CA -1.194 57.029 58.200 0.039 0.000 0.897 10 S CB 1.865 65.087 63.200 0.036 0.000 1.094 10 S HN 0.201 nan 8.310 nan 0.000 0.473 11 L N -0.466 120.781 121.223 0.039 0.000 2.409 11 L HA 1.056 5.396 4.340 -0.000 0.000 0.262 11 L C -0.382 176.514 176.870 0.043 0.000 0.992 11 L CA -1.434 53.424 54.840 0.030 0.000 0.817 11 L CB 1.021 43.086 42.059 0.010 0.000 1.350 11 L HN 1.009 nan 8.230 nan 0.000 0.411 12 A N 1.664 124.513 122.820 0.048 0.000 2.304 12 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 12 A C -0.739 176.871 177.584 0.044 0.000 1.195 12 A CA -0.634 51.446 52.037 0.070 0.000 0.826 12 A CB 1.565 20.629 19.000 0.106 0.000 1.184 12 A HN 1.229 nan 8.150 nan 0.000 0.496 13 V N 1.984 121.918 119.914 0.034 0.000 3.114 13 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 13 V C -0.279 175.814 176.094 -0.002 0.000 1.168 13 V CA -0.400 61.903 62.300 0.005 0.000 1.015 13 V CB 2.655 34.463 31.823 -0.025 0.000 1.050 13 V HN 0.983 nan 8.190 nan 0.000 0.433 14 S N 3.209 118.900 115.700 -0.016 0.000 2.578 14 S HA 0.765 5.235 4.470 -0.000 0.000 0.283 14 S C 0.155 174.732 174.600 -0.038 0.000 1.195 14 S CA 0.052 58.235 58.200 -0.028 0.000 1.050 14 S CB 1.542 64.726 63.200 -0.026 0.000 1.012 14 S HN 1.464 nan 8.310 nan 0.000 0.511 15 A N 1.234 124.029 122.820 -0.042 0.000 2.567 15 A HA 0.460 4.780 4.320 -0.000 0.000 0.240 15 A C 1.526 179.083 177.584 -0.046 0.000 1.053 15 A CA 0.566 52.576 52.037 -0.044 0.000 0.755 15 A CB -1.140 17.835 19.000 -0.041 0.000 0.978 15 A HN 1.794 nan 8.150 nan 0.000 0.507 16 G N 1.711 110.478 108.800 -0.055 0.000 2.284 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.230 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.230 16 G C 0.092 174.955 174.900 -0.062 0.000 1.021 16 G CA 0.358 45.424 45.100 -0.056 0.000 0.619 16 G HN 0.896 nan 8.290 nan 0.000 0.510 17 E N 1.196 121.360 120.200 -0.061 0.000 2.349 17 E HA 0.507 4.857 4.350 -0.000 0.000 0.262 17 E C 0.732 177.280 176.600 -0.086 0.000 1.088 17 E CA -0.591 55.772 56.400 -0.063 0.000 0.899 17 E CB 0.748 30.418 29.700 -0.049 0.000 1.044 17 E HN 0.673 nan 8.360 nan 0.000 0.420 18 R N -0.164 120.284 120.500 -0.087 0.000 2.532 18 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 18 R C -0.494 175.739 176.300 -0.111 0.000 1.032 18 R CA -0.723 55.309 56.100 -0.112 0.000 1.089 18 R CB 0.870 31.110 30.300 -0.101 0.000 1.098 18 R HN 0.352 nan 8.270 nan 0.000 0.526 19 V N -1.907 117.921 119.914 -0.144 0.000 3.049 19 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 19 V C -0.691 175.306 176.094 -0.161 0.000 1.148 19 V CA -0.545 61.671 62.300 -0.139 0.000 0.990 19 V CB 1.850 33.578 31.823 -0.159 0.000 1.039 19 V HN 1.115 nan 8.190 nan 0.000 0.430 20 T N 1.495 115.973 114.554 -0.128 0.000 2.909 20 T HA 0.858 5.208 4.350 -0.000 0.000 0.299 20 T C -0.689 173.954 174.700 -0.095 0.000 1.073 20 T CA -0.695 61.329 62.100 -0.127 0.000 0.999 20 T CB 1.905 70.725 68.868 -0.080 0.000 1.098 20 T HN 1.683 nan 8.240 nan 0.000 0.477 21 M N 0.779 120.322 119.600 -0.095 0.000 2.421 21 M HA 0.660 5.140 4.480 -0.000 0.000 0.287 21 M C -0.785 175.600 176.300 0.141 0.000 1.183 21 M CA -0.824 54.482 55.300 0.011 0.000 0.916 21 M CB 2.312 34.913 32.600 0.001 0.000 1.701 21 M HN 0.767 nan 8.290 nan 0.000 0.470 22 T N -0.809 113.876 114.554 0.218 0.000 2.952 22 T HA 0.748 5.098 4.350 -0.000 0.000 0.286 22 T C -0.755 174.169 174.700 0.374 0.000 1.024 22 T CA -0.740 61.542 62.100 0.305 0.000 1.029 22 T CB 1.938 70.918 68.868 0.186 0.000 1.094 22 T HN 0.955 nan 8.240 nan 0.000 0.515 23 c N 1.927 120.751 118.600 0.373 0.000 2.551 23 c HA 0.776 5.346 4.570 -0.000 0.000 0.332 23 c C -0.829 173.406 174.090 0.243 0.000 1.139 23 c CA -0.657 55.809 56.329 0.229 0.000 1.328 23 c CB 0.483 43.011 42.510 0.029 0.000 1.903 23 c HN 1.162 nan 8.230 nan 0.000 0.459 24 K N 3.689 124.187 120.400 0.164 0.000 2.324 24 K HA 0.723 5.043 4.320 -0.000 0.000 0.253 24 K C -0.490 176.181 176.600 0.118 0.000 0.932 24 K CA -0.011 56.373 56.287 0.163 0.000 0.799 24 K CB 1.803 34.371 32.500 0.115 0.000 1.154 24 K HN 0.883 nan 8.250 nan 0.000 0.425 25 S N 1.139 116.922 115.700 0.137 0.000 2.532 25 S HA 0.165 4.635 4.470 -0.000 0.000 0.301 25 S C 0.804 175.446 174.600 0.069 0.000 1.083 25 S CA -0.462 57.787 58.200 0.081 0.000 1.025 25 S CB 1.631 64.873 63.200 0.071 0.000 1.056 25 S HN 0.666 nan 8.310 nan 0.000 0.494 26 S N 1.638 117.367 115.700 0.047 0.000 2.481 26 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 26 S C 0.459 175.078 174.600 0.031 0.000 0.996 26 S CA 0.191 58.414 58.200 0.038 0.000 0.942 26 S CB -0.569 62.651 63.200 0.034 0.000 0.768 26 S HN 0.827 nan 8.310 nan 0.000 0.520 27 Q N 0.396 120.212 119.800 0.027 0.000 2.456 27 Q HA 0.505 4.845 4.340 -0.000 0.000 0.283 27 Q C -1.193 174.786 176.000 -0.035 0.000 1.084 27 Q CA -0.645 55.158 55.803 -0.000 0.000 0.801 27 Q CB 1.957 30.701 28.738 0.010 0.000 1.434 27 Q HN 0.185 nan 8.270 nan 0.000 0.419 28 S N 1.231 116.876 115.700 -0.092 0.000 2.516 28 S HA 0.221 4.691 4.470 -0.000 0.000 0.282 28 S C 0.261 174.658 174.600 -0.338 0.000 1.286 28 S CA -0.158 57.966 58.200 -0.126 0.000 1.066 28 S CB -0.031 63.094 63.200 -0.125 0.000 0.884 28 S HN 0.464 nan 8.310 nan 0.000 0.491 29 L N 4.427 125.568 121.223 -0.136 0.000 2.718 29 L HA 0.451 4.791 4.340 -0.000 0.000 0.147 29 L C 1.073 177.904 176.870 -0.065 0.000 1.748 29 L CA -1.196 53.547 54.840 -0.162 0.000 2.748 29 L CB -0.388 41.689 42.059 0.030 0.000 2.984 29 L HN 0.639 nan 8.230 nan 0.000 0.700 30 R N 0.949 121.348 120.500 -0.169 0.000 2.570 30 R HA -0.229 4.111 4.340 -0.000 0.000 0.262 30 R C -0.702 175.488 176.300 -0.184 0.000 0.926 30 R CA 0.363 56.245 56.100 -0.363 0.000 0.998 30 R CB -0.747 28.960 30.300 -0.989 0.000 0.857 30 R HN 0.436 nan 8.270 nan 0.000 0.413 31 N N 1.642 120.293 118.700 -0.082 0.000 2.414 31 N HA 0.087 4.827 4.740 -0.000 0.000 0.256 31 N C -1.100 174.424 175.510 0.024 0.000 1.029 31 N CA -0.160 52.961 53.050 0.118 0.000 0.948 31 N CB 0.541 39.238 38.487 0.350 0.000 1.102 31 N HN 0.355 nan 8.380 nan 0.000 0.496 32 Y N 2.817 123.232 120.300 0.193 0.000 2.570 32 Y HA 0.193 4.743 4.550 -0.000 0.000 0.336 32 Y C -0.066 175.822 175.900 -0.020 0.000 1.284 32 Y CA -0.154 58.063 58.100 0.195 0.000 1.761 32 Y CB 0.058 38.656 38.460 0.230 0.000 1.724 32 Y HN 0.322 nan 8.280 nan 0.000 0.455 33 L N 2.194 123.370 121.223 -0.078 0.000 2.409 33 L HA 0.848 5.188 4.340 -0.000 0.000 0.272 33 L C -1.036 175.720 176.870 -0.190 0.000 0.980 33 L CA -0.494 54.136 54.840 -0.350 0.000 0.826 33 L CB 1.436 42.908 42.059 -0.977 0.000 1.268 33 L HN 0.373 nan 8.230 nan 0.000 0.407 34 A N 4.313 127.013 122.820 -0.201 0.000 2.380 34 A HA 0.810 5.130 4.320 -0.000 0.000 0.315 34 A C -2.110 175.345 177.584 -0.215 0.000 1.101 34 A CA -0.512 51.455 52.037 -0.117 0.000 0.771 34 A CB 1.125 20.086 19.000 -0.064 0.000 1.287 34 A HN 0.734 nan 8.150 nan 0.000 0.436 35 W N 0.289 121.534 121.300 -0.092 0.000 2.587 35 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 35 W C -1.279 175.170 176.519 -0.117 0.000 1.040 35 W CA 0.094 57.467 57.345 0.047 0.000 1.222 35 W CB 1.448 30.970 29.460 0.105 0.000 1.381 35 W HN 0.584 nan 8.180 nan 0.000 0.483 36 Y N 1.573 122.130 120.300 0.428 0.000 2.429 36 Y HA 0.352 4.902 4.550 -0.000 0.000 0.342 36 Y C 0.059 176.080 175.900 0.201 0.000 1.004 36 Y CA -1.306 56.962 58.100 0.280 0.000 1.075 36 Y CB 1.973 40.595 38.460 0.269 0.000 1.214 36 Y HN 0.296 nan 8.280 nan 0.000 0.455 37 Q N 3.281 123.163 119.800 0.138 0.000 2.322 37 Q HA 0.332 4.672 4.340 -0.000 0.000 0.265 37 Q C -1.390 174.548 176.000 -0.103 0.000 0.985 37 Q CA -0.801 54.874 55.803 -0.213 0.000 0.849 37 Q CB 1.480 30.036 28.738 -0.303 0.000 1.274 37 Q HN 0.805 nan 8.270 nan 0.000 0.449 38 Q N 4.404 124.124 119.800 -0.133 0.000 2.394 38 Q HA 0.314 4.654 4.340 -0.000 0.000 0.261 38 Q C -1.228 174.734 176.000 -0.065 0.000 1.023 38 Q CA -0.465 55.321 55.803 -0.028 0.000 0.720 38 Q CB 1.130 29.928 28.738 0.099 0.000 1.241 38 Q HN 0.522 nan 8.270 nan 0.000 0.483 39 K N 3.162 123.528 120.400 -0.057 0.000 2.138 39 K HA 0.349 4.669 4.320 -0.000 0.000 0.251 39 K C -2.399 174.195 176.600 -0.010 0.000 1.015 39 K CA -1.746 54.521 56.287 -0.034 0.000 0.917 39 K CB 0.234 32.721 32.500 -0.022 0.000 1.021 39 K HN 0.421 nan 8.250 nan 0.000 0.485 40 P HA -0.089 nan 4.420 nan 0.000 0.261 40 P C 0.347 177.647 177.300 0.000 0.000 1.183 40 P CA 1.101 64.203 63.100 0.004 0.000 0.761 40 P CB 0.234 31.936 31.700 0.004 0.000 0.785 41 G N 1.903 110.704 108.800 0.002 0.000 2.166 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 41 G C 0.102 174.997 174.900 -0.009 0.000 0.986 41 G CA 0.019 45.117 45.100 -0.003 0.000 0.683 41 G HN 0.581 nan 8.290 nan 0.000 0.527 42 Q N -0.430 119.364 119.800 -0.010 0.000 2.378 42 Q HA 0.653 4.993 4.340 -0.000 0.000 0.276 42 Q C -0.067 175.921 176.000 -0.020 0.000 1.083 42 Q CA -0.622 55.173 55.803 -0.014 0.000 0.856 42 Q CB 1.611 30.342 28.738 -0.012 0.000 1.383 42 Q HN 0.222 nan 8.270 nan 0.000 0.458 43 S N 1.544 117.230 115.700 -0.022 0.000 2.617 43 S HA 0.328 4.798 4.470 -0.000 0.000 0.269 43 S C -2.243 172.347 174.600 -0.018 0.000 1.292 43 S CA -0.945 57.235 58.200 -0.033 0.000 1.010 43 S CB 0.359 63.541 63.200 -0.030 0.000 0.944 43 S HN 0.343 nan 8.310 nan 0.000 0.536 44 P HA 0.185 nan 4.420 nan 0.000 0.269 44 P C -0.731 176.632 177.300 0.106 0.000 1.217 44 P CA -0.131 62.989 63.100 0.032 0.000 0.783 44 P CB 0.404 32.067 31.700 -0.061 0.000 0.898 45 K N 2.131 122.629 120.400 0.163 0.000 2.443 45 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 45 K C -1.177 175.501 176.600 0.131 0.000 0.933 45 K CA -0.970 55.391 56.287 0.123 0.000 0.792 45 K CB 1.022 33.534 32.500 0.019 0.000 1.185 45 K HN 0.225 nan 8.250 nan 0.000 0.425 46 L N 5.667 126.927 121.223 0.062 0.000 2.455 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 46 L C -0.079 176.702 176.870 -0.148 0.000 1.174 46 L CA 0.657 55.372 54.840 -0.210 0.000 0.869 46 L CB 0.380 42.334 42.059 -0.176 0.000 1.130 46 L HN 0.874 nan 8.230 nan 0.000 0.474 47 L N 5.021 126.146 121.223 -0.162 0.000 2.515 47 L HA 0.378 4.718 4.340 -0.000 0.000 0.202 47 L C 0.125 176.978 176.870 -0.028 0.000 1.056 47 L CA 0.087 54.860 54.840 -0.112 0.000 0.847 47 L CB 0.249 42.236 42.059 -0.121 0.000 1.131 47 L HN 0.472 nan 8.230 nan 0.000 0.484 48 I N -0.912 119.677 120.570 0.032 0.000 2.802 48 I HA 0.290 4.460 4.170 -0.000 0.000 0.298 48 I C -1.371 174.811 176.117 0.108 0.000 1.176 48 I CA -0.870 60.474 61.300 0.073 0.000 1.025 48 I CB 2.528 40.622 38.000 0.156 0.000 1.243 48 I HN -0.046 nan 8.210 nan 0.000 0.424 49 Y N 1.416 121.682 120.300 -0.056 0.000 2.638 49 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 49 Y C -0.927 174.992 175.900 0.032 0.000 1.084 49 Y CA -1.792 56.227 58.100 -0.135 0.000 1.068 49 Y CB 0.570 38.800 38.460 -0.385 0.000 1.294 49 Y HN 0.583 nan 8.280 nan 0.000 0.480 50 W N 1.193 122.519 121.300 0.043 0.000 5.770 50 W HA -0.238 4.422 4.660 -0.000 0.000 0.389 50 W C 1.192 177.682 176.519 -0.048 0.000 1.469 50 W CA 2.401 59.683 57.345 -0.106 0.000 0.975 50 W CB -2.004 27.386 29.460 -0.116 0.000 2.622 50 W HN 1.599 nan 8.180 nan 0.000 1.500 51 A N -2.047 120.909 122.820 0.225 0.000 2.068 51 A HA -0.426 3.894 4.320 -0.000 0.000 0.231 51 A C 1.708 179.465 177.584 0.288 0.000 0.430 51 A CA 4.163 56.395 52.037 0.325 0.000 1.105 51 A CB -1.976 17.309 19.000 0.474 0.000 1.437 51 A HN 1.528 nan 8.150 nan 0.000 0.706 52 S N -2.262 113.533 115.700 0.157 0.000 2.733 52 S HA 0.444 4.914 4.470 -0.000 0.000 0.247 52 S C 0.269 174.855 174.600 -0.024 0.000 1.043 52 S CA 0.897 59.146 58.200 0.082 0.000 1.066 52 S CB 0.149 63.393 63.200 0.072 0.000 1.045 52 S HN 0.886 nan 8.310 nan 0.000 0.586 53 T N 3.221 117.682 114.554 -0.153 0.000 2.771 53 T HA 0.381 4.730 4.350 -0.000 0.000 0.291 53 T C -0.247 174.199 174.700 -0.424 0.000 0.954 53 T CA -0.383 61.502 62.100 -0.359 0.000 1.045 53 T CB 1.076 69.534 68.868 -0.683 0.000 0.917 53 T HN 0.335 nan 8.240 nan 0.000 0.484 54 R N 2.363 122.742 120.500 -0.201 0.000 2.308 54 R HA 0.231 4.571 4.340 -0.000 0.000 0.305 54 R C 0.264 176.554 176.300 -0.016 0.000 1.053 54 R CA -0.597 55.454 56.100 -0.082 0.000 0.957 54 R CB 0.588 30.881 30.300 -0.011 0.000 1.022 54 R HN 0.566 nan 8.270 nan 0.000 0.461 55 E N 2.050 122.285 120.200 0.059 0.000 2.408 55 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 55 E C -0.852 175.783 176.600 0.059 0.000 1.110 55 E CA 0.195 56.674 56.400 0.131 0.000 0.929 55 E CB 0.829 30.570 29.700 0.068 0.000 0.971 55 E HN 0.514 nan 8.360 nan 0.000 0.438 56 S N 1.987 117.720 115.700 0.054 0.000 2.537 56 S HA 0.392 4.862 4.470 -0.000 0.000 0.286 56 S C 0.989 175.597 174.600 0.013 0.000 1.299 56 S CA 0.417 58.636 58.200 0.031 0.000 1.067 56 S CB 0.419 63.632 63.200 0.022 0.000 0.864 56 S HN 0.908 nan 8.310 nan 0.000 0.494 57 G N 1.638 110.447 108.800 0.016 0.000 2.179 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 57 G C 0.056 174.961 174.900 0.008 0.000 0.977 57 G CA -0.026 45.081 45.100 0.011 0.000 0.641 57 G HN 0.721 nan 8.290 nan 0.000 0.533 58 V N 2.421 122.337 119.914 0.004 0.000 2.406 58 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 58 V C -1.226 174.920 176.094 0.086 0.000 1.043 58 V CA -1.455 60.837 62.300 -0.013 0.000 0.915 58 V CB 1.223 32.998 31.823 -0.080 0.000 0.988 58 V HN 0.131 nan 8.190 nan 0.000 0.466 59 P HA -0.056 nan 4.420 nan 0.000 0.266 59 P C 0.466 177.916 177.300 0.250 0.000 1.180 59 P CA 0.277 63.518 63.100 0.235 0.000 0.765 59 P CB 0.469 32.377 31.700 0.347 0.000 0.806 60 D N 2.451 122.924 120.400 0.122 0.000 2.310 60 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 60 D C 1.560 177.878 176.300 0.031 0.000 0.965 60 D CA 0.831 54.875 54.000 0.073 0.000 0.879 60 D CB -0.092 40.727 40.800 0.030 0.000 0.921 60 D HN 0.560 nan 8.370 nan 0.000 0.510 61 R N 0.147 120.629 120.500 -0.029 0.000 2.339 61 R HA 0.010 4.350 4.340 -0.000 0.000 0.199 61 R C 0.064 176.162 176.300 -0.336 0.000 1.018 61 R CA 0.247 56.226 56.100 -0.202 0.000 1.036 61 R CB -0.514 29.606 30.300 -0.300 0.000 0.899 61 R HN -0.030 nan 8.270 nan 0.000 0.473 62 F N 1.429 121.342 119.950 -0.061 0.000 2.334 62 F HA 0.328 4.855 4.527 -0.000 0.000 0.367 62 F C -0.124 175.616 175.800 -0.100 0.000 1.115 62 F CA -0.467 57.478 58.000 -0.091 0.000 1.116 62 F CB 1.949 40.920 39.000 -0.050 0.000 1.230 62 F HN -0.181 nan 8.300 nan 0.000 0.484 63 T N 2.325 116.873 114.554 -0.009 0.000 2.812 63 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 63 T C 0.144 174.792 174.700 -0.086 0.000 0.990 63 T CA -0.862 61.218 62.100 -0.032 0.000 0.960 63 T CB 1.552 70.392 68.868 -0.046 0.000 0.948 63 T HN 0.715 nan 8.240 nan 0.000 0.438 64 G N 1.603 110.381 108.800 -0.036 0.000 2.389 64 G HA2 0.673 4.633 3.960 -0.000 0.000 0.328 64 G HA3 0.673 4.633 3.960 -0.000 0.000 0.328 64 G C -0.519 174.443 174.900 0.103 0.000 1.133 64 G CA -0.578 44.526 45.100 0.006 0.000 0.891 64 G HN 0.890 nan 8.290 nan 0.000 0.485 65 S N -0.292 115.510 115.700 0.170 0.000 2.625 65 S HA 0.950 5.420 4.470 -0.000 0.000 0.271 65 S C -0.030 174.661 174.600 0.151 0.000 1.161 65 S CA 0.117 58.396 58.200 0.132 0.000 0.820 65 S CB 1.638 64.862 63.200 0.041 0.000 1.137 65 S HN 2.592 nan 8.310 nan 0.000 0.470 66 G N 0.019 108.817 108.800 -0.004 0.000 2.384 66 G HA2 0.463 4.423 3.960 -0.000 0.000 0.668 66 G HA3 0.463 4.423 3.960 -0.000 0.000 0.668 66 G C -0.497 174.150 174.900 -0.421 0.000 1.280 66 G CA 0.275 45.219 45.100 -0.260 0.000 0.992 66 G HN 2.589 nan 8.290 nan 0.000 0.512 67 S N -1.897 113.304 115.700 -0.832 0.000 2.633 67 S HA 0.855 5.325 4.470 -0.000 0.000 0.271 67 S C 1.149 175.439 174.600 -0.517 0.000 1.112 67 S CA 0.732 58.607 58.200 -0.542 0.000 0.828 67 S CB 1.084 64.182 63.200 -0.169 0.000 1.086 67 S HN 3.225 nan 8.310 nan 0.000 0.461 68 G N 1.579 110.305 108.800 -0.123 0.000 2.950 68 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.299 68 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.299 68 G C 0.879 175.835 174.900 0.092 0.000 1.310 68 G CA 1.572 46.650 45.100 -0.037 0.000 0.994 68 G HN 2.359 nan 8.290 nan 0.000 0.575 69 T N -1.784 112.769 114.554 -0.000 0.000 3.004 69 T HA 0.525 4.875 4.350 -0.000 0.000 0.266 69 T C 0.364 175.153 174.700 0.150 0.000 0.986 69 T CA 1.048 63.242 62.100 0.155 0.000 0.902 69 T CB 0.844 69.756 68.868 0.073 0.000 1.118 69 T HN 0.612 nan 8.240 nan 0.000 0.522 70 E N 0.937 121.052 120.200 -0.143 0.000 2.182 70 E HA 0.558 4.908 4.350 -0.000 0.000 0.258 70 E C -1.607 174.810 176.600 -0.304 0.000 0.879 70 E CA -0.662 55.699 56.400 -0.064 0.000 0.754 70 E CB 1.386 31.055 29.700 -0.052 0.000 1.162 70 E HN 0.270 nan 8.360 nan 0.000 0.419 71 F N 0.421 120.450 119.950 0.133 0.000 2.575 71 F HA 0.554 5.081 4.527 -0.000 0.000 0.330 71 F C 0.491 176.489 175.800 0.329 0.000 1.056 71 F CA -0.648 57.487 58.000 0.225 0.000 0.964 71 F CB 2.175 41.321 39.000 0.244 0.000 1.258 71 F HN 0.076 nan 8.300 nan 0.000 0.484 72 T N 2.269 117.130 114.554 0.510 0.000 2.933 72 T HA 0.550 4.900 4.350 -0.000 0.000 0.305 72 T C -1.849 172.858 174.700 0.011 0.000 1.092 72 T CA -0.470 61.802 62.100 0.287 0.000 1.008 72 T CB 1.947 70.874 68.868 0.097 0.000 1.102 72 T HN 0.446 nan 8.240 nan 0.000 0.469 73 L N 2.795 123.751 121.223 -0.446 0.000 2.325 73 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 73 L C -0.512 176.073 176.870 -0.474 0.000 1.004 73 L CA 0.172 54.463 54.840 -0.915 0.000 0.823 73 L CB 1.498 42.435 42.059 -1.869 0.000 1.236 73 L HN 0.648 nan 8.230 nan 0.000 0.415 74 T N 6.184 120.537 114.554 -0.336 0.000 2.856 74 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 74 T C -0.437 174.096 174.700 -0.278 0.000 1.008 74 T CA -0.203 61.746 62.100 -0.250 0.000 0.997 74 T CB 1.184 69.953 68.868 -0.167 0.000 0.992 74 T HN 0.422 nan 8.240 nan 0.000 0.454 75 I N 2.960 123.348 120.570 -0.302 0.000 2.468 75 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 75 I C 0.298 176.234 176.117 -0.301 0.000 1.038 75 I CA -0.784 60.276 61.300 -0.401 0.000 1.083 75 I CB 1.775 39.482 38.000 -0.490 0.000 1.223 75 I HN 0.629 nan 8.210 nan 0.000 0.443 76 S N 2.953 118.486 115.700 -0.278 0.000 2.585 76 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 76 S C 0.364 174.844 174.600 -0.200 0.000 1.241 76 S CA -0.560 57.524 58.200 -0.194 0.000 1.041 76 S CB 1.501 64.612 63.200 -0.148 0.000 0.987 76 S HN 0.643 nan 8.310 nan 0.000 0.512 77 S N 0.346 115.959 115.700 -0.145 0.000 3.436 77 S HA -0.107 4.363 4.470 -0.000 0.000 0.393 77 S C 0.188 174.700 174.600 -0.147 0.000 0.914 77 S CA 0.217 58.343 58.200 -0.123 0.000 1.317 77 S CB -1.778 61.361 63.200 -0.101 0.000 0.920 77 S HN 0.798 nan 8.310 nan 0.000 0.564 78 V N 2.589 122.416 119.914 -0.146 0.000 2.740 78 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 78 V C 0.902 176.948 176.094 -0.081 0.000 1.054 78 V CA 0.449 62.665 62.300 -0.140 0.000 1.106 78 V CB 1.042 32.795 31.823 -0.116 0.000 0.957 78 V HN 0.646 nan 8.190 nan 0.000 0.486 79 Q N 2.342 122.110 119.800 -0.052 0.000 2.297 79 Q HA 0.604 4.944 4.340 -0.000 0.000 0.269 79 Q C 1.134 177.137 176.000 0.005 0.000 1.051 79 Q CA -0.269 55.523 55.803 -0.018 0.000 0.869 79 Q CB 1.752 30.491 28.738 0.001 0.000 1.346 79 Q HN 0.765 nan 8.270 nan 0.000 0.457 80 A N 1.278 124.098 122.820 -0.000 0.000 1.883 80 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 80 A C 1.772 179.373 177.584 0.028 0.000 1.186 80 A CA 2.175 54.213 52.037 0.002 0.000 0.624 80 A CB -0.781 18.209 19.000 -0.016 0.000 0.822 80 A HN 0.936 nan 8.150 nan 0.000 0.444 81 E N -0.196 120.026 120.200 0.037 0.000 2.333 81 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 81 E C 0.327 176.989 176.600 0.104 0.000 1.010 81 E CA 1.328 57.762 56.400 0.057 0.000 0.841 81 E CB -0.533 29.202 29.700 0.059 0.000 0.757 81 E HN 0.523 nan 8.360 nan 0.000 0.508 82 D N 0.886 121.368 120.400 0.137 0.000 2.378 82 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 82 D C 0.420 176.867 176.300 0.244 0.000 1.012 82 D CA 0.128 54.276 54.000 0.246 0.000 0.905 82 D CB -0.172 40.769 40.800 0.234 0.000 0.895 82 D HN 0.196 nan 8.370 nan 0.000 0.532 83 L N 0.973 122.279 121.223 0.138 0.000 2.584 83 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 83 L C -0.015 176.915 176.870 0.101 0.000 1.195 83 L CA 0.110 55.018 54.840 0.114 0.000 0.920 83 L CB -0.435 41.655 42.059 0.051 0.000 1.173 83 L HN 0.072 nan 8.230 nan 0.000 0.489 84 A N 3.639 126.534 122.820 0.125 0.000 2.415 84 A HA 0.601 4.921 4.320 -0.000 0.000 0.294 84 A C -1.637 175.951 177.584 0.005 0.000 1.019 84 A CA -0.361 51.672 52.037 -0.007 0.000 0.603 84 A CB 0.273 19.156 19.000 -0.195 0.000 1.382 84 A HN 0.439 nan 8.150 nan 0.000 0.483 85 V N 0.657 120.494 119.914 -0.129 0.000 2.435 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 85 V C -1.296 174.612 176.094 -0.309 0.000 1.030 85 V CA -0.203 62.009 62.300 -0.146 0.000 0.881 85 V CB 1.106 32.798 31.823 -0.217 0.000 0.983 85 V HN 0.675 nan 8.190 nan 0.000 0.445 86 Y N 4.093 124.320 120.300 -0.121 0.000 2.331 86 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 86 Y C -0.477 175.458 175.900 0.059 0.000 0.976 86 Y CA -0.463 57.688 58.100 0.084 0.000 1.137 86 Y CB 1.299 39.875 38.460 0.194 0.000 1.172 86 Y HN 0.534 nan 8.280 nan 0.000 0.478 87 Y N 2.312 122.874 120.300 0.436 0.000 2.352 87 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 87 Y C 0.337 176.448 175.900 0.351 0.000 0.992 87 Y CA -1.299 57.020 58.100 0.365 0.000 1.100 87 Y CB 1.129 39.749 38.460 0.266 0.000 1.192 87 Y HN 0.697 nan 8.280 nan 0.000 0.458 88 c N 2.047 120.746 118.600 0.166 0.000 2.335 88 c HA 0.862 5.432 4.570 -0.000 0.000 0.363 88 c C -0.513 173.533 174.090 -0.074 0.000 1.198 88 c CA -1.050 55.047 56.329 -0.386 0.000 2.279 88 c CB 1.070 42.937 42.510 -1.072 0.000 2.334 88 c HN 0.950 nan 8.230 nan 0.000 0.559 89 K N 1.527 121.800 120.400 -0.212 0.000 2.550 89 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 89 K C -1.386 175.050 176.600 -0.274 0.000 0.943 89 K CA -0.057 56.047 56.287 -0.306 0.000 0.806 89 K CB 1.827 34.024 32.500 -0.505 0.000 1.289 89 K HN 0.975 nan 8.250 nan 0.000 0.435 90 Q N 1.113 120.758 119.800 -0.259 0.000 2.230 90 Q HA 0.404 4.744 4.340 -0.000 0.000 0.253 90 Q C -0.487 175.467 176.000 -0.077 0.000 0.919 90 Q CA -0.339 55.379 55.803 -0.142 0.000 0.908 90 Q CB 1.802 30.478 28.738 -0.103 0.000 1.245 90 Q HN 0.462 nan 8.270 nan 0.000 0.437 91 S N 1.168 116.907 115.700 0.065 0.000 2.902 91 S HA 0.116 4.586 4.470 -0.000 0.000 0.250 91 S C 0.041 174.660 174.600 0.031 0.000 1.046 91 S CA -0.530 57.700 58.200 0.050 0.000 1.069 91 S CB -0.421 62.844 63.200 0.109 0.000 0.967 91 S HN 0.669 nan 8.310 nan 0.000 0.530 92 Y N 2.731 123.012 120.300 -0.031 0.000 2.130 92 Y HA 0.278 4.828 4.550 -0.000 0.000 0.287 92 Y C 0.572 176.373 175.900 -0.165 0.000 1.124 92 Y CA 1.096 59.131 58.100 -0.108 0.000 1.118 92 Y CB -0.006 38.465 38.460 0.017 0.000 0.994 92 Y HN 0.488 nan 8.280 nan 0.000 0.497 93 N N 1.035 119.632 118.700 -0.171 0.000 2.480 93 N HA 0.316 5.056 4.740 -0.000 0.000 0.289 93 N C -1.130 174.314 175.510 -0.110 0.000 1.073 93 N CA -0.018 52.886 53.050 -0.243 0.000 0.885 93 N CB 0.950 39.310 38.487 -0.211 0.000 1.421 93 N HN 0.449 nan 8.380 nan 0.000 0.503 94 L N 0.639 121.787 121.223 -0.125 0.000 7.836 94 L HA -0.337 4.003 4.340 -0.000 0.000 0.064 94 L C -0.696 176.116 176.870 -0.096 0.000 1.275 94 L CA 0.787 55.572 54.840 -0.092 0.000 1.424 94 L CB -0.723 41.297 42.059 -0.066 0.000 2.916 94 L HN 0.654 nan 8.230 nan 0.000 1.197 95 R N -1.274 119.163 120.500 -0.105 0.000 2.626 95 R HA 0.711 5.051 4.340 -0.000 0.000 0.274 95 R C -1.569 174.616 176.300 -0.192 0.000 1.031 95 R CA -0.437 55.558 56.100 -0.174 0.000 0.898 95 R CB 2.242 32.412 30.300 -0.217 0.000 1.222 95 R HN 0.520 nan 8.270 nan 0.000 0.455 96 T N 1.891 116.283 114.554 -0.271 0.000 3.032 96 T HA 0.493 4.843 4.350 -0.000 0.000 0.312 96 T C -1.160 173.362 174.700 -0.297 0.000 1.078 96 T CA -0.637 61.348 62.100 -0.191 0.000 1.028 96 T CB 0.828 69.650 68.868 -0.077 0.000 1.091 96 T HN 0.176 nan 8.240 nan 0.000 0.457 97 F N 1.429 121.344 119.950 -0.058 0.000 2.397 97 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 97 F C 1.330 177.139 175.800 0.016 0.000 1.090 97 F CA -0.210 57.762 58.000 -0.048 0.000 1.065 97 F CB 1.050 39.977 39.000 -0.123 0.000 1.184 97 F HN 0.740 nan 8.300 nan 0.000 0.499 98 G N 0.360 109.324 108.800 0.273 0.000 2.616 98 G HA2 0.380 4.340 3.960 -0.000 0.000 0.268 98 G HA3 0.380 4.340 3.960 -0.000 0.000 0.268 98 G C 0.963 176.042 174.900 0.298 0.000 1.213 98 G CA -0.302 44.922 45.100 0.206 0.000 0.926 98 G HN 0.910 nan 8.290 nan 0.000 0.523 99 G N -1.406 107.523 108.800 0.215 0.000 2.744 99 G HA2 0.462 4.422 3.960 -0.000 0.000 0.211 99 G HA3 0.462 4.422 3.960 -0.000 0.000 0.211 99 G C 1.018 176.044 174.900 0.209 0.000 1.143 99 G CA 0.956 46.184 45.100 0.213 0.000 0.788 99 G HN 1.954 nan 8.290 nan 0.000 0.534 100 G N -1.486 107.406 108.800 0.153 0.000 2.716 100 G HA2 0.034 3.994 3.960 -0.000 0.000 0.686 100 G HA3 0.034 3.994 3.960 -0.000 0.000 0.686 100 G C -0.462 174.402 174.900 -0.061 0.000 1.337 100 G CA -0.306 44.688 45.100 -0.177 0.000 0.829 100 G HN 0.566 nan 8.290 nan 0.000 0.599 101 T N 2.121 116.660 114.554 -0.024 0.000 2.786 101 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 101 T C 0.400 175.138 174.700 0.063 0.000 0.992 101 T CA -0.510 61.627 62.100 0.062 0.000 0.954 101 T CB 1.392 70.341 68.868 0.134 0.000 0.934 101 T HN 0.679 nan 8.240 nan 0.000 0.440 102 K N 4.400 124.828 120.400 0.046 0.000 2.284 102 K HA 0.367 4.687 4.320 -0.000 0.000 0.287 102 K C -0.523 176.138 176.600 0.102 0.000 1.081 102 K CA -0.522 55.803 56.287 0.065 0.000 0.910 102 K CB 0.391 32.917 32.500 0.043 0.000 1.088 102 K HN 0.534 nan 8.250 nan 0.000 0.478 103 L N 5.102 126.424 121.223 0.164 0.000 2.261 103 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 103 L C -0.566 176.377 176.870 0.123 0.000 1.059 103 L CA -0.175 54.751 54.840 0.143 0.000 0.816 103 L CB 0.571 42.754 42.059 0.207 0.000 1.191 103 L HN 0.710 nan 8.230 nan 0.000 0.431 104 E N 5.097 125.357 120.200 0.101 0.000 2.222 104 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 104 E C -0.873 175.785 176.600 0.098 0.000 0.982 104 E CA -0.744 55.724 56.400 0.114 0.000 0.842 104 E CB 2.507 32.297 29.700 0.150 0.000 1.144 104 E HN 0.537 nan 8.360 nan 0.000 0.397 105 I N 2.476 123.099 120.570 0.088 0.000 2.321 105 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 105 I C 0.321 176.468 176.117 0.050 0.000 0.998 105 I CA -0.516 60.810 61.300 0.043 0.000 1.227 105 I CB 0.885 38.883 38.000 -0.005 0.000 1.368 105 I HN 0.228 nan 8.210 nan 0.000 0.466 106 K N 5.975 126.392 120.400 0.028 0.000 2.168 106 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 106 K C -0.360 176.116 176.600 -0.207 0.000 1.010 106 K CA -0.413 55.874 56.287 0.000 0.000 0.929 106 K CB 1.025 33.550 32.500 0.042 0.000 0.998 106 K HN 0.613 nan 8.250 nan 0.000 0.479 107 R N -0.739 119.493 120.500 -0.446 0.000 2.752 107 R HA 0.470 4.810 4.340 -0.000 0.000 0.277 107 R C -1.667 174.376 176.300 -0.428 0.000 1.024 107 R CA -0.888 54.941 56.100 -0.451 0.000 0.866 107 R CB 0.215 30.206 30.300 -0.515 0.000 1.278 107 R HN 0.526 nan 8.270 nan 0.000 0.473 108 A N 0.780 123.469 122.820 -0.218 0.000 2.425 108 A HA 0.305 4.625 4.320 -0.000 0.000 0.242 108 A C -0.529 177.085 177.584 0.050 0.000 1.077 108 A CA -0.003 52.002 52.037 -0.053 0.000 0.781 108 A CB -0.189 18.801 19.000 -0.016 0.000 1.020 108 A HN 0.623 nan 8.150 nan 0.000 0.494 109 D N -0.014 120.513 120.400 0.211 0.000 2.378 109 D HA 0.477 5.117 4.640 -0.000 0.000 0.238 109 D C 0.092 176.560 176.300 0.280 0.000 1.180 109 D CA 1.457 55.679 54.000 0.371 0.000 0.895 109 D CB 0.965 41.940 40.800 0.292 0.000 1.192 109 D HN 0.809 nan 8.370 nan 0.000 0.438 110 A N 0.352 123.382 122.820 0.351 0.000 2.488 110 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 110 A C -0.625 177.081 177.584 0.203 0.000 1.045 110 A CA -0.619 51.556 52.037 0.230 0.000 0.703 110 A CB 1.290 20.399 19.000 0.182 0.000 1.271 110 A HN 0.539 nan 8.150 nan 0.000 0.400 111 A N 3.690 126.594 122.820 0.141 0.000 2.407 111 A HA 0.726 5.046 4.320 -0.000 0.000 0.248 111 A C -2.177 175.436 177.584 0.048 0.000 1.082 111 A CA -1.163 50.916 52.037 0.071 0.000 0.785 111 A CB -0.288 18.762 19.000 0.082 0.000 1.020 111 A HN 0.600 nan 8.150 nan 0.000 0.489 112 P HA 0.224 nan 4.420 nan 0.000 0.277 112 P C -0.575 176.759 177.300 0.058 0.000 1.240 112 P CA -0.036 63.103 63.100 0.066 0.000 0.798 112 P CB 0.874 32.493 31.700 -0.134 0.000 0.979 113 T N 1.829 116.444 114.554 0.102 0.000 2.753 113 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 113 T C 0.109 174.862 174.700 0.089 0.000 0.981 113 T CA -0.300 61.847 62.100 0.078 0.000 0.956 113 T CB 0.249 69.166 68.868 0.083 0.000 0.936 113 T HN 0.085 nan 8.240 nan 0.000 0.463 114 V N 3.636 123.579 119.914 0.048 0.000 2.481 114 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 114 V C 0.158 176.276 176.094 0.040 0.000 1.042 114 V CA -0.595 61.729 62.300 0.040 0.000 0.928 114 V CB 1.655 33.461 31.823 -0.030 0.000 0.986 114 V HN 0.911 nan 8.190 nan 0.000 0.462 115 S N 4.791 120.541 115.700 0.084 0.000 2.571 115 S HA 0.653 5.123 4.470 -0.000 0.000 0.284 115 S C -0.685 173.853 174.600 -0.103 0.000 1.128 115 S CA -0.382 57.812 58.200 -0.011 0.000 0.970 115 S CB 1.798 65.119 63.200 0.201 0.000 1.039 115 S HN 0.683 nan 8.310 nan 0.000 0.485 116 I N 2.937 123.315 120.570 -0.319 0.000 2.493 116 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 116 I C -1.861 173.937 176.117 -0.531 0.000 0.998 116 I CA -1.048 60.146 61.300 -0.177 0.000 1.137 116 I CB 0.921 38.959 38.000 0.064 0.000 1.310 116 I HN 0.548 nan 8.210 nan 0.000 0.445 117 F N 6.668 126.567 119.950 -0.085 0.000 2.539 117 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 117 F C -2.365 173.200 175.800 -0.391 0.000 1.135 117 F CA -2.279 55.577 58.000 -0.241 0.000 0.915 117 F CB 1.391 40.283 39.000 -0.181 0.000 1.176 117 F HN 0.242 nan 8.300 nan 0.000 0.440 118 P HA 0.247 nan 4.420 nan 0.000 0.274 118 P C -2.582 174.541 177.300 -0.295 0.000 1.237 118 P CA -1.267 61.418 63.100 -0.692 0.000 0.793 118 P CB 0.210 31.400 31.700 -0.850 0.000 0.977 119 P HA 0.003 nan 4.420 nan 0.000 0.266 119 P C -0.119 177.062 177.300 -0.199 0.000 1.195 119 P CA 0.291 63.190 63.100 -0.335 0.000 0.768 119 P CB 0.117 31.454 31.700 -0.605 0.000 0.838 120 S N 0.940 116.554 115.700 -0.144 0.000 2.579 120 S HA 0.063 4.533 4.470 -0.000 0.000 0.275 120 S C 1.481 176.039 174.600 -0.069 0.000 1.345 120 S CA 0.132 58.280 58.200 -0.087 0.000 1.031 120 S CB 0.440 63.596 63.200 -0.072 0.000 0.892 120 S HN 0.512 nan 8.310 nan 0.000 0.529 121 S N 1.226 116.905 115.700 -0.036 0.000 2.382 121 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 121 S C 1.665 176.253 174.600 -0.020 0.000 1.027 121 S CA 1.003 59.193 58.200 -0.015 0.000 0.991 121 S CB -0.777 62.423 63.200 -0.001 0.000 0.823 121 S HN 0.886 nan 8.310 nan 0.000 0.469 122 E N 1.749 121.934 120.200 -0.026 0.000 2.150 122 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 122 E C 2.172 178.752 176.600 -0.033 0.000 0.985 122 E CA 1.200 57.586 56.400 -0.024 0.000 0.814 122 E CB -0.637 29.049 29.700 -0.024 0.000 0.752 122 E HN 0.807 nan 8.360 nan 0.000 0.466 123 Q N 0.779 120.548 119.800 -0.051 0.000 2.230 123 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 123 Q C 2.372 178.337 176.000 -0.057 0.000 0.963 123 Q CA 0.534 56.300 55.803 -0.062 0.000 0.866 123 Q CB 0.033 28.716 28.738 -0.092 0.000 0.931 123 Q HN 0.312 nan 8.270 nan 0.000 0.452 124 L N 0.368 121.560 121.223 -0.052 0.000 2.027 124 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 124 L C 2.755 179.624 176.870 -0.003 0.000 1.074 124 L CA 1.711 56.536 54.840 -0.024 0.000 0.745 124 L CB -0.741 41.320 42.059 0.003 0.000 0.898 124 L HN 0.423 nan 8.230 nan 0.000 0.433 125 T N -3.317 111.235 114.554 -0.003 0.000 2.849 125 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 125 T C 1.778 176.477 174.700 -0.003 0.000 1.066 125 T CA 1.324 63.425 62.100 0.002 0.000 1.130 125 T CB -0.505 68.364 68.868 0.000 0.000 0.864 125 T HN 0.425 nan 8.240 nan 0.000 0.481 126 S N 0.238 115.932 115.700 -0.011 0.000 2.593 126 S HA 0.449 4.919 4.470 -0.000 0.000 0.217 126 S C 1.843 176.436 174.600 -0.011 0.000 0.966 126 S CA 0.292 58.484 58.200 -0.012 0.000 0.914 126 S CB -0.524 62.665 63.200 -0.019 0.000 0.776 126 S HN 1.303 nan 8.310 nan 0.000 0.523 127 G N -0.169 108.627 108.800 -0.008 0.000 2.157 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.239 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.239 127 G C 0.266 175.159 174.900 -0.012 0.000 0.982 127 G CA -0.308 44.791 45.100 -0.002 0.000 0.650 127 G HN 1.113 nan 8.290 nan 0.000 0.527 128 G N -0.874 107.907 108.800 -0.031 0.000 2.454 128 G HA2 0.860 4.820 3.960 -0.000 0.000 0.329 128 G HA3 0.860 4.820 3.960 -0.000 0.000 0.329 128 G C -0.340 174.501 174.900 -0.099 0.000 1.177 128 G CA -0.098 44.969 45.100 -0.055 0.000 0.951 128 G HN 1.660 nan 8.290 nan 0.000 0.485 129 A N 0.773 123.511 122.820 -0.138 0.000 2.679 129 A HA 0.667 4.987 4.320 -0.000 0.000 0.288 129 A C -0.311 177.097 177.584 -0.294 0.000 1.160 129 A CA -0.436 51.435 52.037 -0.277 0.000 0.763 129 A CB 0.938 19.758 19.000 -0.301 0.000 1.270 129 A HN 0.642 nan 8.150 nan 0.000 0.417 130 S N 1.059 116.590 115.700 -0.282 0.000 2.433 130 S HA 0.527 4.997 4.470 -0.000 0.000 0.310 130 S C -0.068 174.369 174.600 -0.272 0.000 1.097 130 S CA -0.441 57.609 58.200 -0.250 0.000 1.103 130 S CB 1.328 64.422 63.200 -0.176 0.000 0.992 130 S HN 0.597 nan 8.310 nan 0.000 0.469 131 V N 4.503 124.242 119.914 -0.291 0.000 2.370 131 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 131 V C 0.003 176.075 176.094 -0.037 0.000 1.029 131 V CA -0.616 61.586 62.300 -0.163 0.000 0.870 131 V CB 1.173 32.891 31.823 -0.174 0.000 0.984 131 V HN 0.629 nan 8.190 nan 0.000 0.451 132 V N 4.009 123.961 119.914 0.063 0.000 2.547 132 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 132 V C -0.137 176.030 176.094 0.123 0.000 1.040 132 V CA -0.442 61.864 62.300 0.010 0.000 0.913 132 V CB 1.843 33.486 31.823 -0.299 0.000 0.992 132 V HN 1.009 nan 8.190 nan 0.000 0.449 133 c N 5.774 124.384 118.600 0.016 0.000 2.446 133 c HA 0.724 5.294 4.570 -0.000 0.000 0.329 133 c C -1.062 172.953 174.090 -0.125 0.000 1.166 133 c CA -0.687 55.615 56.329 -0.045 0.000 1.341 133 c CB 0.062 42.481 42.510 -0.152 0.000 1.970 133 c HN 0.664 nan 8.230 nan 0.000 0.452 134 F N 5.722 125.781 119.950 0.182 0.000 2.436 134 F HA 0.694 5.221 4.527 -0.000 0.000 0.340 134 F C -0.072 175.773 175.800 0.074 0.000 1.113 134 F CA -1.023 57.054 58.000 0.129 0.000 1.022 134 F CB 1.431 40.540 39.000 0.180 0.000 1.128 134 F HN 0.263 nan 8.300 nan 0.000 0.466 135 L N 4.912 126.300 121.223 0.275 0.000 2.337 135 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 135 L C -0.516 176.563 176.870 0.349 0.000 1.018 135 L CA -0.393 54.552 54.840 0.175 0.000 0.876 135 L CB 0.295 42.341 42.059 -0.023 0.000 1.236 135 L HN 0.431 nan 8.230 nan 0.000 0.436 136 N N 1.943 120.812 118.700 0.281 0.000 2.466 136 N HA 0.323 5.063 4.740 -0.000 0.000 0.294 136 N C -0.183 175.460 175.510 0.221 0.000 1.129 136 N CA -0.766 52.423 53.050 0.231 0.000 0.931 136 N CB 1.068 39.617 38.487 0.103 0.000 1.193 136 N HN 0.368 nan 8.380 nan 0.000 0.500 137 N N -0.251 118.506 118.700 0.095 0.000 2.667 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.263 137 N C -1.230 174.341 175.510 0.102 0.000 1.038 137 N CA 0.678 53.745 53.050 0.027 0.000 0.749 137 N CB -1.533 36.973 38.487 0.031 0.000 0.892 137 N HN 0.472 nan 8.380 nan 0.000 0.546 138 F N -1.938 118.066 119.950 0.090 0.000 2.594 138 F HA 0.872 5.399 4.527 -0.000 0.000 0.335 138 F C -0.322 175.630 175.800 0.253 0.000 1.058 138 F CA -1.508 56.504 58.000 0.021 0.000 0.981 138 F CB 1.382 40.219 39.000 -0.271 0.000 1.289 138 F HN 0.026 nan 8.300 nan 0.000 0.490 139 Y N 1.608 122.111 120.300 0.339 0.000 2.474 139 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 139 Y C -3.008 173.215 175.900 0.538 0.000 1.160 139 Y CA -2.228 56.117 58.100 0.409 0.000 1.056 139 Y CB 2.199 40.800 38.460 0.235 0.000 1.330 139 Y HN 0.535 nan 8.280 nan 0.000 0.447 140 P HA 0.083 nan 4.420 nan 0.000 0.275 140 P C -0.151 177.100 177.300 -0.082 0.000 1.270 140 P CA 0.015 62.695 63.100 -0.699 0.000 0.791 140 P CB 1.006 32.386 31.700 -0.533 0.000 1.089 141 K N -0.506 119.601 120.400 -0.488 0.000 2.147 141 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 141 K C 0.091 176.731 176.600 0.067 0.000 1.049 141 K CA 1.090 57.070 56.287 -0.511 0.000 0.936 141 K CB -0.717 31.048 32.500 -1.225 0.000 0.722 141 K HN 0.318 nan 8.250 nan 0.000 0.446 142 D N 1.720 122.097 120.400 -0.037 0.000 2.450 142 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 142 D C -0.174 176.229 176.300 0.173 0.000 1.162 142 D CA 0.675 54.684 54.000 0.016 0.000 0.879 142 D CB 0.976 41.728 40.800 -0.080 0.000 1.163 142 D HN 0.267 nan 8.370 nan 0.000 0.472 143 I N 1.558 122.260 120.570 0.220 0.000 2.984 143 I HA 0.194 4.364 4.170 -0.000 0.000 0.303 143 I C -1.719 174.475 176.117 0.128 0.000 1.381 143 I CA -0.753 60.621 61.300 0.123 0.000 0.988 143 I CB 2.280 40.185 38.000 -0.158 0.000 1.307 143 I HN 0.159 nan 8.210 nan 0.000 0.460 144 N N 4.146 122.861 118.700 0.025 0.000 2.225 144 N HA 0.618 5.358 4.740 -0.000 0.000 0.298 144 N C -1.605 173.873 175.510 -0.053 0.000 1.076 144 N CA -0.361 52.703 53.050 0.022 0.000 0.792 144 N CB 2.905 41.404 38.487 0.020 0.000 1.498 144 N HN 0.214 nan 8.380 nan 0.000 0.474 145 V N 1.299 121.178 119.914 -0.058 0.000 2.604 145 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 145 V C -0.138 175.895 176.094 -0.101 0.000 1.043 145 V CA -0.725 61.491 62.300 -0.141 0.000 0.888 145 V CB 2.394 34.100 31.823 -0.194 0.000 0.995 145 V HN 0.520 nan 8.190 nan 0.000 0.429 146 K N 3.077 123.378 120.400 -0.165 0.000 2.397 146 K HA 0.455 4.775 4.320 -0.000 0.000 0.253 146 K C -1.934 174.586 176.600 -0.133 0.000 0.932 146 K CA -0.563 55.683 56.287 -0.068 0.000 0.795 146 K CB 1.660 34.136 32.500 -0.040 0.000 1.159 146 K HN 0.639 nan 8.250 nan 0.000 0.424 147 W N 3.450 124.746 121.300 -0.007 0.000 2.433 147 W HA 0.391 5.051 4.660 -0.000 0.000 0.315 147 W C -0.162 176.345 176.519 -0.020 0.000 1.087 147 W CA -0.523 56.823 57.345 0.001 0.000 1.205 147 W CB 1.407 30.880 29.460 0.021 0.000 1.288 147 W HN 0.228 nan 8.180 nan 0.000 0.504 148 K N 4.490 125.018 120.400 0.213 0.000 2.463 148 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 148 K C -0.950 175.647 176.600 -0.006 0.000 0.942 148 K CA -0.722 55.602 56.287 0.063 0.000 0.814 148 K CB 1.774 34.269 32.500 -0.008 0.000 1.122 148 K HN 0.359 nan 8.250 nan 0.000 0.425 149 I N 3.321 123.820 120.570 -0.118 0.000 2.328 149 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 149 I C -0.313 175.581 176.117 -0.371 0.000 1.012 149 I CA -0.284 60.801 61.300 -0.358 0.000 1.195 149 I CB 1.048 38.792 38.000 -0.427 0.000 1.350 149 I HN 0.690 nan 8.210 nan 0.000 0.464 150 D N 5.503 125.691 120.400 -0.353 0.000 2.772 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 150 D C 1.128 177.336 176.300 -0.152 0.000 1.143 150 D CA 1.471 55.334 54.000 -0.228 0.000 0.700 150 D CB -0.828 39.861 40.800 -0.184 0.000 1.076 150 D HN 1.138 nan 8.370 nan 0.000 0.430 151 G N -1.353 107.366 108.800 -0.134 0.000 2.179 151 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G C 0.340 175.195 174.900 -0.075 0.000 0.977 151 G CA 0.532 45.579 45.100 -0.088 0.000 0.641 151 G HN 0.554 nan 8.290 nan 0.000 0.533 152 S N 0.351 115.993 115.700 -0.097 0.000 2.451 152 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 152 S C 0.016 174.585 174.600 -0.050 0.000 1.116 152 S CA -0.498 57.658 58.200 -0.074 0.000 1.093 152 S CB 2.017 65.161 63.200 -0.094 0.000 1.017 152 S HN 0.492 nan 8.310 nan 0.000 0.482 153 E N 1.926 122.116 120.200 -0.018 0.000 2.417 153 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 153 E C -0.083 176.532 176.600 0.025 0.000 1.000 153 E CA -0.212 56.199 56.400 0.018 0.000 0.919 153 E CB 0.469 30.181 29.700 0.020 0.000 0.955 153 E HN 0.332 nan 8.360 nan 0.000 0.455 154 R N 3.256 123.798 120.500 0.070 0.000 2.338 154 R HA 0.146 4.486 4.340 -0.000 0.000 0.317 154 R C -0.381 175.967 176.300 0.081 0.000 0.968 154 R CA 0.006 56.139 56.100 0.055 0.000 0.849 154 R CB 0.944 31.277 30.300 0.055 0.000 1.128 154 R HN 0.601 nan 8.270 nan 0.000 0.448 155 Q N 2.643 122.471 119.800 0.046 0.000 2.110 155 Q HA 0.336 4.676 4.340 -0.000 0.000 0.232 155 Q C -0.793 175.225 176.000 0.029 0.000 0.810 155 Q CA -0.316 55.519 55.803 0.053 0.000 1.083 155 Q CB 0.851 29.618 28.738 0.048 0.000 1.193 155 Q HN 0.519 nan 8.270 nan 0.000 0.471 156 N N -0.036 118.667 118.700 0.004 0.000 2.296 156 N HA 0.345 5.085 4.740 -0.000 0.000 0.294 156 N C 0.184 175.670 175.510 -0.040 0.000 1.033 156 N CA 0.121 53.166 53.050 -0.008 0.000 0.839 156 N CB 1.953 40.439 38.487 -0.003 0.000 1.395 156 N HN 0.260 nan 8.380 nan 0.000 0.479 157 G N 0.164 108.940 108.800 -0.040 0.000 2.137 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G C -0.444 174.388 174.900 -0.113 0.000 1.002 157 G CA -0.079 44.980 45.100 -0.070 0.000 0.702 157 G HN 0.427 nan 8.290 nan 0.000 0.515 158 V N 1.177 121.045 119.914 -0.076 0.000 2.398 158 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 158 V C 0.471 176.566 176.094 0.001 0.000 1.026 158 V CA -0.565 61.694 62.300 -0.069 0.000 0.868 158 V CB 1.691 33.524 31.823 0.017 0.000 0.982 158 V HN 0.306 nan 8.190 nan 0.000 0.443 159 L N 5.497 126.721 121.223 0.002 0.000 2.376 159 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 159 L C -0.517 176.369 176.870 0.026 0.000 0.987 159 L CA -0.517 54.336 54.840 0.023 0.000 0.828 159 L CB 1.950 44.014 42.059 0.009 0.000 1.249 159 L HN 0.566 nan 8.230 nan 0.000 0.409 160 N N 1.440 120.146 118.700 0.010 0.000 2.430 160 N HA 0.514 5.254 4.740 -0.000 0.000 0.298 160 N C -0.952 174.515 175.510 -0.071 0.000 1.130 160 N CA -0.421 52.569 53.050 -0.099 0.000 0.894 160 N CB 2.320 40.644 38.487 -0.272 0.000 1.209 160 N HN 0.418 nan 8.380 nan 0.000 0.503 161 S N 0.629 116.249 115.700 -0.132 0.000 2.575 161 S HA 0.488 4.958 4.470 -0.000 0.000 0.278 161 S C -1.688 172.911 174.600 -0.001 0.000 1.139 161 S CA -0.748 57.472 58.200 0.033 0.000 0.954 161 S CB 0.670 63.916 63.200 0.078 0.000 1.054 161 S HN 0.399 nan 8.310 nan 0.000 0.483 162 W N 3.914 125.297 121.300 0.139 0.000 2.478 162 W HA 0.344 5.004 4.660 -0.000 0.000 0.318 162 W C 0.678 177.282 176.519 0.142 0.000 1.062 162 W CA -0.570 56.873 57.345 0.164 0.000 1.210 162 W CB 1.796 31.347 29.460 0.151 0.000 1.325 162 W HN 0.798 nan 8.180 nan 0.000 0.496 163 T N -0.574 114.191 114.554 0.353 0.000 2.816 163 T HA 0.220 4.570 4.350 -0.000 0.000 0.282 163 T C 0.081 174.934 174.700 0.254 0.000 0.993 163 T CA -0.597 61.635 62.100 0.220 0.000 0.994 163 T CB 1.506 70.442 68.868 0.114 0.000 1.025 163 T HN 0.158 nan 8.240 nan 0.000 0.529 164 D N 0.269 120.753 120.400 0.140 0.000 2.433 164 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 164 D C 0.452 176.712 176.300 -0.068 0.000 1.226 164 D CA -0.433 53.630 54.000 0.106 0.000 1.015 164 D CB 0.301 41.136 40.800 0.059 0.000 1.091 164 D HN 0.563 nan 8.370 nan 0.000 0.527 165 Q N 0.499 120.166 119.800 -0.222 0.000 2.300 165 Q HA 0.035 4.375 4.340 -0.000 0.000 0.280 165 Q C -0.496 175.364 176.000 -0.232 0.000 1.033 165 Q CA 0.250 55.782 55.803 -0.452 0.000 0.903 165 Q CB 0.386 28.899 28.738 -0.375 0.000 1.195 165 Q HN 0.298 nan 8.270 nan 0.000 0.386 166 D N 0.661 120.921 120.400 -0.233 0.000 2.493 166 D HA -0.066 4.574 4.640 -0.000 0.000 0.240 166 D C 0.868 177.105 176.300 -0.106 0.000 1.142 166 D CA 0.370 54.288 54.000 -0.136 0.000 0.872 166 D CB 0.802 41.528 40.800 -0.124 0.000 1.173 166 D HN 0.512 nan 8.370 nan 0.000 0.467 167 S N 2.583 118.240 115.700 -0.071 0.000 2.474 167 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 167 S C 1.583 176.154 174.600 -0.049 0.000 0.997 167 S CA 0.608 58.777 58.200 -0.051 0.000 0.949 167 S CB 0.034 63.213 63.200 -0.035 0.000 0.766 167 S HN 0.393 nan 8.310 nan 0.000 0.517 168 K N 2.080 122.447 120.400 -0.055 0.000 2.108 168 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 168 K C 1.128 177.693 176.600 -0.057 0.000 1.036 168 K CA 1.425 57.683 56.287 -0.048 0.000 0.965 168 K CB -0.062 32.413 32.500 -0.042 0.000 0.804 168 K HN 0.533 nan 8.250 nan 0.000 0.454 169 D N -1.648 118.710 120.400 -0.071 0.000 2.431 169 D HA 0.150 4.790 4.640 -0.000 0.000 0.213 169 D C -0.436 175.796 176.300 -0.114 0.000 1.130 169 D CA 0.073 54.026 54.000 -0.079 0.000 0.834 169 D CB 0.400 41.163 40.800 -0.062 0.000 0.985 169 D HN 0.009 nan 8.370 nan 0.000 0.504 170 S N -0.849 114.771 115.700 -0.133 0.000 3.380 170 S HA -0.207 4.263 4.470 -0.000 0.000 0.300 170 S C 0.721 175.189 174.600 -0.219 0.000 1.255 170 S CA 1.180 59.273 58.200 -0.179 0.000 0.963 170 S CB -2.595 60.508 63.200 -0.162 0.000 1.106 170 S HN 0.853 nan 8.310 nan 0.000 0.629 171 T N -1.299 113.143 114.554 -0.186 0.000 2.810 171 T HA 0.691 5.041 4.350 -0.000 0.000 0.277 171 T C -0.106 174.364 174.700 -0.384 0.000 0.973 171 T CA -0.492 61.526 62.100 -0.138 0.000 0.949 171 T CB 0.726 69.553 68.868 -0.069 0.000 1.075 171 T HN 0.185 nan 8.240 nan 0.000 0.537 172 Y N -0.903 119.185 120.300 -0.354 0.000 2.587 172 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 172 Y C 0.512 175.984 175.900 -0.713 0.000 1.065 172 Y CA -0.830 56.978 58.100 -0.486 0.000 1.126 172 Y CB 2.534 40.659 38.460 -0.557 0.000 1.279 172 Y HN 0.759 nan 8.280 nan 0.000 0.489 173 S N 2.035 117.680 115.700 -0.091 0.000 2.564 173 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 173 S C -1.387 173.394 174.600 0.302 0.000 1.124 173 S CA -0.868 57.409 58.200 0.129 0.000 0.869 173 S CB 1.867 65.106 63.200 0.065 0.000 1.105 173 S HN 0.627 nan 8.310 nan 0.000 0.472 174 M N 2.087 121.896 119.600 0.347 0.000 2.446 174 M HA 0.542 5.022 4.480 -0.000 0.000 0.294 174 M C -1.290 175.063 176.300 0.088 0.000 1.158 174 M CA -0.359 54.963 55.300 0.036 0.000 0.899 174 M CB 2.117 34.545 32.600 -0.287 0.000 1.687 174 M HN 0.640 nan 8.290 nan 0.000 0.455 175 S N 1.723 117.445 115.700 0.036 0.000 2.475 175 S HA 0.652 5.122 4.470 -0.000 0.000 0.298 175 S C -1.178 173.430 174.600 0.014 0.000 1.119 175 S CA -0.401 57.892 58.200 0.155 0.000 1.085 175 S CB 1.501 64.841 63.200 0.234 0.000 1.028 175 S HN 0.676 nan 8.310 nan 0.000 0.489 176 S N 3.069 118.805 115.700 0.061 0.000 2.707 176 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 176 S C -1.128 173.639 174.600 0.279 0.000 1.132 176 S CA -0.459 57.842 58.200 0.168 0.000 1.046 176 S CB 0.956 64.286 63.200 0.216 0.000 1.004 176 S HN 0.735 nan 8.310 nan 0.000 0.483 177 T N 5.285 119.917 114.554 0.130 0.000 2.791 177 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 177 T C -0.846 173.722 174.700 -0.220 0.000 0.999 177 T CA -0.405 61.682 62.100 -0.021 0.000 0.952 177 T CB 0.962 69.798 68.868 -0.053 0.000 0.938 177 T HN 0.510 nan 8.240 nan 0.000 0.444 178 L N 4.417 125.318 121.223 -0.537 0.000 2.255 178 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 178 L C -0.116 176.511 176.870 -0.405 0.000 1.046 178 L CA 0.180 54.593 54.840 -0.712 0.000 0.816 178 L CB 0.620 41.865 42.059 -1.356 0.000 1.197 178 L HN 0.539 nan 8.230 nan 0.000 0.427 179 T N 6.360 120.757 114.554 -0.262 0.000 2.743 179 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 179 T C -0.422 174.200 174.700 -0.130 0.000 0.972 179 T CA -0.237 61.757 62.100 -0.177 0.000 0.967 179 T CB 0.740 69.535 68.868 -0.121 0.000 0.926 179 T HN 0.280 nan 8.240 nan 0.000 0.459 180 L N 2.647 123.803 121.223 -0.112 0.000 2.257 180 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 180 L C 0.814 177.674 176.870 -0.017 0.000 1.033 180 L CA -0.794 54.026 54.840 -0.034 0.000 0.835 180 L CB 1.801 43.880 42.059 0.034 0.000 1.398 180 L HN 0.720 nan 8.230 nan 0.000 0.429 181 T N -3.161 111.411 114.554 0.030 0.000 2.918 181 T HA 0.295 4.645 4.350 -0.000 0.000 0.283 181 T C 0.958 175.703 174.700 0.076 0.000 1.001 181 T CA -0.556 61.562 62.100 0.031 0.000 1.041 181 T CB 1.057 69.945 68.868 0.032 0.000 1.028 181 T HN 0.577 nan 8.240 nan 0.000 0.511 182 K N 0.580 121.017 120.400 0.063 0.000 2.074 182 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 182 K C 1.437 178.121 176.600 0.141 0.000 1.048 182 K CA 2.094 58.449 56.287 0.113 0.000 0.926 182 K CB -0.250 32.293 32.500 0.071 0.000 0.713 182 K HN 0.657 nan 8.250 nan 0.000 0.444 183 D N 0.248 120.698 120.400 0.083 0.000 2.097 183 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 183 D C 1.825 178.162 176.300 0.063 0.000 0.989 183 D CA 1.091 55.125 54.000 0.056 0.000 0.827 183 D CB -0.185 40.632 40.800 0.030 0.000 0.966 183 D HN 0.417 nan 8.370 nan 0.000 0.456 184 E N -0.216 120.037 120.200 0.090 0.000 2.085 184 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 184 E C 2.138 178.863 176.600 0.208 0.000 0.994 184 E CA 0.757 57.229 56.400 0.120 0.000 0.801 184 E CB -0.194 29.580 29.700 0.123 0.000 0.743 184 E HN 0.273 nan 8.360 nan 0.000 0.453 185 Y N 1.462 121.825 120.300 0.105 0.000 2.274 185 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 185 Y C 1.487 177.513 175.900 0.211 0.000 1.145 185 Y CA 1.854 60.049 58.100 0.160 0.000 1.203 185 Y CB 0.060 38.534 38.460 0.023 0.000 0.984 185 Y HN 0.085 nan 8.280 nan 0.000 0.533 186 E N -0.555 119.620 120.200 -0.041 0.000 2.442 186 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 186 E C 1.763 178.274 176.600 -0.149 0.000 1.030 186 E CA -0.058 56.251 56.400 -0.152 0.000 0.869 186 E CB 0.045 29.716 29.700 -0.049 0.000 0.857 186 E HN 0.423 nan 8.360 nan 0.000 0.505 187 R N 0.535 120.929 120.500 -0.177 0.000 2.323 187 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 187 R C 0.201 176.093 176.300 -0.680 0.000 0.988 187 R CA 0.574 56.448 56.100 -0.377 0.000 1.041 187 R CB 0.117 30.165 30.300 -0.420 0.000 0.926 187 R HN 0.173 nan 8.270 nan 0.000 0.476 188 H N -2.300 116.712 119.070 -0.096 0.000 2.977 188 H HA 0.171 4.727 4.556 -0.000 0.000 0.350 188 H C -0.155 175.038 175.328 -0.224 0.000 1.238 188 H CA -0.729 55.211 56.048 -0.180 0.000 1.124 188 H CB 1.614 31.222 29.762 -0.257 0.000 1.866 188 H HN -0.096 nan 8.280 nan 0.000 0.550 189 N N -0.559 118.050 118.700 -0.151 0.000 2.430 189 N HA -0.041 4.699 4.740 -0.000 0.000 0.235 189 N C -0.206 175.146 175.510 -0.262 0.000 1.108 189 N CA 0.175 53.136 53.050 -0.148 0.000 0.834 189 N CB 0.850 39.287 38.487 -0.084 0.000 1.430 189 N HN 0.267 nan 8.380 nan 0.000 0.463 190 S N 0.311 115.778 115.700 -0.389 0.000 2.430 190 S HA 0.303 4.773 4.470 -0.000 0.000 0.289 190 S C -1.513 172.684 174.600 -0.672 0.000 1.143 190 S CA -0.390 57.570 58.200 -0.400 0.000 1.067 190 S CB -0.024 63.026 63.200 -0.250 0.000 0.964 190 S HN 0.202 nan 8.310 nan 0.000 0.485 191 Y N 3.048 123.109 120.300 -0.399 0.000 2.326 191 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 191 Y C 0.543 176.313 175.900 -0.217 0.000 0.962 191 Y CA -0.597 57.297 58.100 -0.343 0.000 1.167 191 Y CB 2.034 40.103 38.460 -0.652 0.000 1.148 191 Y HN 0.477 nan 8.280 nan 0.000 0.463 192 T N 2.628 117.232 114.554 0.084 0.000 2.861 192 T HA 0.359 4.709 4.350 -0.000 0.000 0.287 192 T C -1.242 173.414 174.700 -0.072 0.000 1.003 192 T CA -0.564 61.543 62.100 0.013 0.000 0.977 192 T CB 1.323 70.164 68.868 -0.046 0.000 0.996 192 T HN 0.687 nan 8.240 nan 0.000 0.448 193 c N 3.577 122.025 118.600 -0.254 0.000 2.319 193 c HA 0.593 5.163 4.570 -0.000 0.000 0.323 193 c C -0.404 173.473 174.090 -0.355 0.000 1.277 193 c CA -0.429 55.541 56.329 -0.598 0.000 1.517 193 c CB -0.492 41.596 42.510 -0.703 0.000 2.206 193 c HN 0.922 nan 8.230 nan 0.000 0.486 194 E N 3.746 123.741 120.200 -0.342 0.000 2.191 194 E HA 0.593 4.943 4.350 -0.000 0.000 0.263 194 E C -0.724 175.757 176.600 -0.199 0.000 0.881 194 E CA -0.240 56.036 56.400 -0.206 0.000 0.757 194 E CB 1.911 31.528 29.700 -0.138 0.000 1.147 194 E HN 0.828 nan 8.360 nan 0.000 0.414 195 A N 2.736 125.461 122.820 -0.159 0.000 2.304 195 A HA 0.590 4.910 4.320 -0.000 0.000 0.323 195 A C -0.379 177.151 177.584 -0.089 0.000 1.195 195 A CA -0.496 51.453 52.037 -0.146 0.000 0.826 195 A CB 1.238 20.137 19.000 -0.168 0.000 1.184 195 A HN 0.465 nan 8.150 nan 0.000 0.496 196 T N 3.038 117.552 114.554 -0.067 0.000 2.809 196 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 196 T C -0.798 173.915 174.700 0.022 0.000 0.992 196 T CA -0.153 61.933 62.100 -0.022 0.000 0.957 196 T CB 0.326 69.178 68.868 -0.026 0.000 0.942 196 T HN 0.719 nan 8.240 nan 0.000 0.439 197 H N 2.199 121.222 119.070 -0.079 0.000 2.895 197 H HA 0.272 4.828 4.556 -0.000 0.000 0.373 197 H C 0.831 176.148 175.328 -0.019 0.000 1.174 197 H CA -0.806 55.202 56.048 -0.068 0.000 1.144 197 H CB 1.886 31.590 29.762 -0.096 0.000 1.793 197 H HN 0.630 nan 8.280 nan 0.000 0.551 198 K N 0.474 120.588 120.400 -0.477 0.000 2.360 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 198 K C 1.057 177.607 176.600 -0.082 0.000 1.046 198 K CA 1.996 58.130 56.287 -0.255 0.000 0.940 198 K CB -0.210 32.116 32.500 -0.291 0.000 0.748 198 K HN 0.470 nan 8.250 nan 0.000 0.465 199 T N -2.384 112.208 114.554 0.063 0.000 3.163 199 T HA 0.026 4.376 4.350 -0.000 0.000 0.260 199 T C 0.465 175.228 174.700 0.105 0.000 1.156 199 T CA 0.096 62.297 62.100 0.169 0.000 1.072 199 T CB 0.002 69.068 68.868 0.330 0.000 0.937 199 T HN 0.203 nan 8.240 nan 0.000 0.528 200 S N -0.133 115.607 115.700 0.067 0.000 2.556 200 S HA 0.392 4.862 4.470 -0.000 0.000 0.280 200 S C 0.813 175.424 174.600 0.019 0.000 1.141 200 S CA -0.083 58.142 58.200 0.042 0.000 0.883 200 S CB 1.185 64.414 63.200 0.048 0.000 1.103 200 S HN 0.351 nan 8.310 nan 0.000 0.453 201 T N 0.530 115.090 114.554 0.011 0.000 3.023 201 T HA 0.181 4.530 4.350 -0.000 0.000 0.266 201 T C 0.681 175.381 174.700 -0.001 0.000 1.093 201 T CA 0.417 62.517 62.100 0.001 0.000 1.129 201 T CB -0.181 68.687 68.868 -0.000 0.000 0.899 201 T HN 0.385 nan 8.240 nan 0.000 0.491 202 S N 3.517 119.219 115.700 0.003 0.000 2.465 202 S HA 0.460 4.930 4.470 -0.000 0.000 0.279 202 S C -2.428 172.169 174.600 -0.005 0.000 1.201 202 S CA -1.041 57.158 58.200 -0.002 0.000 1.053 202 S CB 0.974 64.174 63.200 0.000 0.000 0.953 202 S HN 0.285 nan 8.310 nan 0.000 0.488 203 P HA 0.223 nan 4.420 nan 0.000 0.272 203 P C -0.672 176.610 177.300 -0.031 0.000 1.223 203 P CA -0.264 62.820 63.100 -0.027 0.000 0.784 203 P CB 0.404 32.081 31.700 -0.038 0.000 0.923 204 I N 2.063 122.608 120.570 -0.042 0.000 2.325 204 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 204 I C -0.205 175.873 176.117 -0.066 0.000 1.019 204 I CA -0.586 60.688 61.300 -0.043 0.000 1.302 204 I CB 0.924 38.899 38.000 -0.041 0.000 1.401 204 I HN -0.033 nan 8.210 nan 0.000 0.485 205 V N 7.213 127.093 119.914 -0.056 0.000 2.513 205 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 205 V C -0.013 176.048 176.094 -0.056 0.000 1.035 205 V CA -0.745 61.514 62.300 -0.067 0.000 0.889 205 V CB 1.833 33.623 31.823 -0.054 0.000 0.988 205 V HN 0.566 nan 8.190 nan 0.000 0.440 206 K N 2.733 123.092 120.400 -0.069 0.000 2.501 206 K HA 0.792 5.112 4.320 -0.000 0.000 0.252 206 K C -0.795 175.802 176.600 -0.005 0.000 0.934 206 K CA -0.388 55.876 56.287 -0.039 0.000 0.797 206 K CB 2.424 34.890 32.500 -0.056 0.000 1.270 206 K HN 0.975 nan 8.250 nan 0.000 0.431 207 S N 0.716 116.450 115.700 0.056 0.000 2.661 207 S HA 0.829 5.299 4.470 -0.000 0.000 0.268 207 S C -1.063 173.674 174.600 0.229 0.000 1.162 207 S CA -0.922 57.342 58.200 0.106 0.000 0.817 207 S CB 1.422 64.618 63.200 -0.006 0.000 1.141 207 S HN 0.553 nan 8.310 nan 0.000 0.477 208 F N -1.292 118.718 119.950 0.100 0.000 2.831 208 F HA 0.791 5.318 4.527 -0.000 0.000 0.318 208 F C -1.780 174.111 175.800 0.152 0.000 1.174 208 F CA -1.000 57.061 58.000 0.101 0.000 0.918 208 F CB 0.724 39.782 39.000 0.098 0.000 1.364 208 F HN 0.599 nan 8.300 nan 0.000 0.475 209 N N 0.631 119.499 118.700 0.281 0.000 2.225 209 N HA 0.402 5.142 4.740 -0.000 0.000 0.298 209 N C 0.198 175.928 175.510 0.367 0.000 1.076 209 N CA -0.772 52.373 53.050 0.158 0.000 0.792 209 N CB 2.738 41.275 38.487 0.083 0.000 1.498 209 N HN 0.680 nan 8.380 nan 0.000 0.474 210 R N 0.528 121.197 120.500 0.282 0.000 2.112 210 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 210 R C 0.385 176.806 176.300 0.202 0.000 1.137 210 R CA 1.951 58.212 56.100 0.268 0.000 0.944 210 R CB -0.324 29.998 30.300 0.036 0.000 0.857 210 R HN 0.691 nan 8.270 nan 0.000 0.435 211 N N 0.000 118.776 118.700 0.126 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.106 53.050 0.094 0.000 0.885 211 N CB 0.000 38.520 38.487 0.054 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667