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 1ajm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSERIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.649 176.600 0.081 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.533 32.500 0.056 0.000 1.064 3 Q N 0.293 120.141 119.800 0.081 0.000 2.096 3 Q HA -0.159 4.173 4.340 -0.013 0.000 0.204 3 Q C 1.712 177.775 176.000 0.105 0.000 0.982 3 Q CA 2.354 58.179 55.803 0.037 0.000 0.850 3 Q CB -0.414 28.247 28.738 -0.128 0.000 0.901 3 Q HN 0.405 nan 8.270 nan 0.000 0.422 4 Y N 0.963 121.286 120.300 0.039 0.000 2.089 4 Y HA -0.218 4.323 4.550 -0.014 0.000 0.282 4 Y C 1.737 177.613 175.900 -0.041 0.000 1.139 4 Y CA 1.570 59.661 58.100 -0.016 0.000 1.123 4 Y CB -0.318 38.130 38.460 -0.020 0.000 0.980 4 Y HN 0.027 nan 8.280 nan 0.000 0.493 5 L N 0.115 121.369 121.223 0.052 0.000 2.081 5 L HA -0.272 4.060 4.340 -0.013 0.000 0.212 5 L C 2.369 179.183 176.870 -0.094 0.000 1.080 5 L CA 1.831 56.642 54.840 -0.050 0.000 0.754 5 L CB -0.691 41.388 42.059 0.034 0.000 0.893 5 L HN 0.329 nan 8.230 nan 0.000 0.433 6 E N 0.103 120.272 120.200 -0.052 0.000 2.051 6 E HA -0.244 4.098 4.350 -0.013 0.000 0.192 6 E C 2.324 178.861 176.600 -0.106 0.000 0.991 6 E CA 1.118 57.491 56.400 -0.044 0.000 0.799 6 E CB -0.181 29.521 29.700 0.002 0.000 0.748 6 E HN 0.446 nan 8.360 nan 0.000 0.449 7 L N 0.556 121.667 121.223 -0.187 0.000 1.989 7 L HA -0.249 4.083 4.340 -0.013 0.000 0.211 7 L C 2.621 179.301 176.870 -0.316 0.000 1.071 7 L CA 1.363 55.989 54.840 -0.356 0.000 0.749 7 L CB -0.233 41.541 42.059 -0.474 0.000 0.890 7 L HN 0.285 nan 8.230 nan 0.000 0.431 8 M N -0.444 118.937 119.600 -0.365 0.000 2.110 8 M HA -0.361 4.111 4.480 -0.013 0.000 0.257 8 M C 2.254 178.458 176.300 -0.160 0.000 1.071 8 M CA 2.548 57.674 55.300 -0.291 0.000 1.096 8 M CB -0.260 32.159 32.600 -0.302 0.000 1.300 8 M HN 0.227 nan 8.290 nan 0.000 0.411 9 Q N 0.447 120.177 119.800 -0.116 0.000 2.077 9 Q HA -0.260 4.072 4.340 -0.013 0.000 0.206 9 Q C 1.899 177.868 176.000 -0.051 0.000 0.989 9 Q CA 2.471 58.240 55.803 -0.057 0.000 0.853 9 Q CB -0.374 28.344 28.738 -0.033 0.000 0.907 9 Q HN 0.540 nan 8.270 nan 0.000 0.418 10 K N -0.666 119.692 120.400 -0.070 0.000 2.032 10 K HA -0.158 4.154 4.320 -0.013 0.000 0.209 10 K C 1.972 178.542 176.600 -0.050 0.000 1.048 10 K CA 1.704 57.962 56.287 -0.049 0.000 0.927 10 K CB -0.454 32.011 32.500 -0.057 0.000 0.712 10 K HN 0.265 nan 8.250 nan 0.000 0.441 11 V N 0.649 120.512 119.914 -0.085 0.000 2.407 11 V HA -0.201 3.911 4.120 -0.013 0.000 0.248 11 V C 1.996 178.072 176.094 -0.031 0.000 1.055 11 V CA 1.534 63.800 62.300 -0.056 0.000 1.049 11 V CB -0.358 31.421 31.823 -0.072 0.000 0.662 11 V HN 0.339 nan 8.190 nan 0.000 0.455 12 L N 0.261 121.462 121.223 -0.038 0.000 2.012 12 L HA -0.153 4.179 4.340 -0.013 0.000 0.210 12 L C 2.605 179.478 176.870 0.005 0.000 1.073 12 L CA 2.295 57.127 54.840 -0.014 0.000 0.748 12 L CB -0.788 41.266 42.059 -0.007 0.000 0.891 12 L HN 0.348 nan 8.230 nan 0.000 0.431 13 D N -0.389 120.012 120.400 0.002 0.000 2.178 13 D HA -0.139 4.493 4.640 -0.013 0.000 0.202 13 D C 1.681 177.988 176.300 0.012 0.000 0.974 13 D CA 1.201 55.208 54.000 0.010 0.000 0.841 13 D CB 0.074 40.880 40.800 0.009 0.000 0.953 13 D HN 0.543 nan 8.370 nan 0.000 0.478 14 E N -0.150 120.056 120.200 0.010 0.000 2.572 14 E HA 0.231 4.573 4.350 -0.013 0.000 0.220 14 E C 1.123 177.736 176.600 0.022 0.000 0.945 14 E CA -0.204 56.207 56.400 0.018 0.000 1.070 14 E CB 0.579 30.292 29.700 0.023 0.000 1.090 14 E HN -0.020 nan 8.360 nan 0.000 0.506 15 G N 2.224 111.034 108.800 0.016 0.000 2.391 15 G HA2 0.108 4.060 3.960 -0.013 0.000 0.234 15 G HA3 0.108 4.060 3.960 -0.013 0.000 0.234 15 G C 0.035 174.949 174.900 0.022 0.000 1.284 15 G CA 0.474 45.587 45.100 0.023 0.000 0.873 15 G HN 0.069 nan 8.290 nan 0.000 0.549 16 T N 0.310 114.880 114.554 0.025 0.000 2.952 16 T HA 0.402 4.744 4.350 -0.013 0.000 0.286 16 T C 0.211 174.917 174.700 0.009 0.000 1.024 16 T CA -0.637 61.473 62.100 0.017 0.000 1.029 16 T CB 1.354 70.232 68.868 0.018 0.000 1.094 16 T HN 0.463 nan 8.240 nan 0.000 0.515 17 Q N 2.543 122.345 119.800 0.004 0.000 2.534 17 Q HA 0.265 4.597 4.340 -0.013 0.000 0.223 17 Q C -0.109 175.885 176.000 -0.010 0.000 1.239 17 Q CA 0.034 55.835 55.803 -0.002 0.000 0.936 17 Q CB 0.352 29.091 28.738 0.001 0.000 1.457 17 Q HN 0.367 nan 8.270 nan 0.000 0.547 18 K N 1.503 121.890 120.400 -0.021 0.000 2.095 18 K HA 0.350 4.662 4.320 -0.013 0.000 0.252 18 K C -0.615 175.961 176.600 -0.039 0.000 0.977 18 K CA -0.809 55.459 56.287 -0.032 0.000 0.900 18 K CB 0.988 33.460 32.500 -0.046 0.000 1.060 18 K HN 0.317 nan 8.250 nan 0.000 0.449 19 N N 1.456 120.139 118.700 -0.029 0.000 2.399 19 N HA 0.073 4.805 4.740 -0.013 0.000 0.295 19 N C -0.978 174.522 175.510 -0.017 0.000 1.048 19 N CA -0.462 52.580 53.050 -0.014 0.000 0.886 19 N CB 1.159 39.646 38.487 0.001 0.000 1.185 19 N HN 0.560 nan 8.380 nan 0.000 0.487 20 D N 0.634 121.039 120.400 0.008 0.000 2.411 20 D HA 0.048 4.681 4.640 -0.013 0.000 0.251 20 D C 0.876 177.208 176.300 0.054 0.000 1.201 20 D CA -0.370 53.648 54.000 0.031 0.000 0.996 20 D CB 1.003 41.883 40.800 0.133 0.000 1.101 20 D HN 0.593 nan 8.370 nan 0.000 0.504 21 R N -0.439 120.106 120.500 0.074 0.000 2.193 21 R HA -0.139 4.193 4.340 -0.013 0.000 0.229 21 R C 1.776 178.113 176.300 0.062 0.000 1.110 21 R CA 1.905 58.047 56.100 0.070 0.000 0.988 21 R CB -0.807 29.548 30.300 0.092 0.000 0.871 21 R HN 0.615 nan 8.270 nan 0.000 0.458 22 T N -3.547 111.046 114.554 0.065 0.000 2.985 22 T HA 0.157 4.500 4.350 -0.013 0.000 0.266 22 T C 1.519 176.232 174.700 0.021 0.000 1.076 22 T CA 1.116 63.238 62.100 0.036 0.000 1.135 22 T CB 0.148 69.023 68.868 0.013 0.000 0.890 22 T HN 0.516 nan 8.240 nan 0.000 0.480 23 G N 0.199 109.016 108.800 0.028 0.000 2.211 23 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.201 23 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.201 23 G C 0.207 175.118 174.900 0.019 0.000 0.997 23 G CA -0.027 45.084 45.100 0.018 0.000 0.652 23 G HN 0.713 nan 8.290 nan 0.000 0.500 24 T N 1.789 116.357 114.554 0.024 0.000 2.888 24 T HA 0.496 4.838 4.350 -0.013 0.000 0.301 24 T C 1.055 175.812 174.700 0.095 0.000 1.001 24 T CA 0.622 62.737 62.100 0.026 0.000 1.147 24 T CB 1.397 70.230 68.868 -0.058 0.000 0.931 24 T HN 1.009 nan 8.240 nan 0.000 0.541 25 G N 2.325 111.168 108.800 0.072 0.000 2.467 25 G HA2 0.506 4.458 3.960 -0.013 0.000 0.257 25 G HA3 0.506 4.458 3.960 -0.013 0.000 0.257 25 G C 0.217 175.158 174.900 0.069 0.000 1.227 25 G CA -0.554 44.577 45.100 0.052 0.000 0.835 25 G HN 0.830 nan 8.290 nan 0.000 0.556 26 T N -1.472 113.067 114.554 -0.026 0.000 2.926 26 T HA 0.649 4.991 4.350 -0.013 0.000 0.289 26 T C -0.956 173.712 174.700 -0.053 0.000 1.054 26 T CA -0.913 61.119 62.100 -0.113 0.000 1.015 26 T CB 1.923 70.588 68.868 -0.339 0.000 1.167 26 T HN 0.283 nan 8.240 nan 0.000 0.526 27 L N 2.561 123.765 121.223 -0.032 0.000 2.342 27 L HA 0.688 5.020 4.340 -0.013 0.000 0.276 27 L C -0.129 176.762 176.870 0.035 0.000 0.997 27 L CA -0.033 54.807 54.840 0.001 0.000 0.838 27 L CB 1.222 43.282 42.059 0.001 0.000 1.224 27 L HN 1.050 nan 8.230 nan 0.000 0.416 28 S N 5.605 121.332 115.700 0.045 0.000 2.542 28 S HA 0.899 5.361 4.470 -0.013 0.000 0.293 28 S C -0.568 174.090 174.600 0.096 0.000 1.089 28 S CA -0.683 57.576 58.200 0.098 0.000 0.961 28 S CB 1.466 64.734 63.200 0.113 0.000 1.062 28 S HN 0.509 nan 8.310 nan 0.000 0.483 29 I N 0.199 120.841 120.570 0.120 0.000 2.892 29 I HA 0.811 4.973 4.170 -0.013 0.000 0.306 29 I C -1.543 174.708 176.117 0.223 0.000 1.078 29 I CA -1.191 60.189 61.300 0.134 0.000 1.032 29 I CB 1.891 39.939 38.000 0.079 0.000 1.229 29 I HN 0.625 nan 8.210 nan 0.000 0.435 30 F N 3.758 123.735 119.950 0.046 0.000 2.449 30 F HA 0.778 5.298 4.527 -0.013 0.000 0.342 30 F C 0.334 176.158 175.800 0.040 0.000 1.127 30 F CA -0.195 57.830 58.000 0.041 0.000 0.975 30 F CB 1.304 40.323 39.000 0.030 0.000 1.146 30 F HN 0.975 nan 8.300 nan 0.000 0.444 31 G N 4.172 112.632 108.800 -0.566 0.000 3.269 31 G HA2 0.034 3.986 3.960 -0.013 0.000 0.668 31 G HA3 0.034 3.986 3.960 -0.013 0.000 0.668 31 G C -1.697 173.133 174.900 -0.117 0.000 1.100 31 G CA -0.354 44.462 45.100 -0.473 0.000 0.940 31 G HN 1.254 nan 8.290 nan 0.000 0.438 32 H N 0.771 119.713 119.070 -0.213 0.000 2.996 32 H HA 0.783 5.331 4.556 -0.013 0.000 0.368 32 H C -0.640 174.645 175.328 -0.073 0.000 1.185 32 H CA -0.438 55.577 56.048 -0.055 0.000 1.160 32 H CB 2.105 31.937 29.762 0.116 0.000 1.820 32 H HN 0.692 nan 8.280 nan 0.000 0.547 33 Q N 4.645 124.123 119.800 -0.537 0.000 2.289 33 Q HA 0.504 4.836 4.340 -0.013 0.000 0.270 33 Q C -1.683 174.137 176.000 -0.300 0.000 1.038 33 Q CA -1.072 54.552 55.803 -0.298 0.000 0.812 33 Q CB 1.803 30.375 28.738 -0.276 0.000 1.300 33 Q HN 0.760 nan 8.270 nan 0.000 0.427 34 M N 1.793 121.362 119.600 -0.052 0.000 2.371 34 M HA 0.596 5.068 4.480 -0.013 0.000 0.287 34 M C -1.939 174.193 176.300 -0.281 0.000 1.149 34 M CA -0.862 54.343 55.300 -0.158 0.000 0.929 34 M CB 2.620 35.178 32.600 -0.070 0.000 1.683 34 M HN 0.595 nan 8.290 nan 0.000 0.470 35 R N 2.511 122.764 120.500 -0.412 0.000 2.532 35 R HA 0.792 5.124 4.340 -0.013 0.000 0.295 35 R C -2.138 173.847 176.300 -0.526 0.000 0.968 35 R CA -0.347 55.550 56.100 -0.338 0.000 0.916 35 R CB 1.466 31.651 30.300 -0.193 0.000 1.124 35 R HN 0.779 nan 8.270 nan 0.000 0.463 36 F N 2.543 122.516 119.950 0.038 0.000 2.499 36 F HA 0.266 4.785 4.527 -0.015 0.000 0.333 36 F C 0.077 175.925 175.800 0.079 0.000 1.138 36 F CA -1.042 56.999 58.000 0.070 0.000 0.945 36 F CB 1.633 40.703 39.000 0.117 0.000 1.181 36 F HN 0.442 nan 8.300 nan 0.000 0.435 37 N N 4.066 122.881 118.700 0.192 0.000 2.399 37 N HA 0.140 4.872 4.740 -0.013 0.000 0.259 37 N C 0.833 176.442 175.510 0.166 0.000 1.160 37 N CA 0.197 53.335 53.050 0.146 0.000 0.946 37 N CB 0.661 39.204 38.487 0.092 0.000 1.156 37 N HN 0.764 nan 8.380 nan 0.000 0.489 38 L N 2.405 123.727 121.223 0.164 0.000 2.187 38 L HA -0.194 4.139 4.340 -0.013 0.000 0.213 38 L C 1.910 178.871 176.870 0.151 0.000 1.100 38 L CA 1.110 56.043 54.840 0.156 0.000 0.765 38 L CB -0.136 41.982 42.059 0.098 0.000 0.904 38 L HN 0.630 nan 8.230 nan 0.000 0.437 39 Q N -0.418 119.450 119.800 0.114 0.000 2.230 39 Q HA -0.177 4.155 4.340 -0.013 0.000 0.202 39 Q C 1.672 177.737 176.000 0.108 0.000 0.963 39 Q CA 1.014 56.882 55.803 0.107 0.000 0.866 39 Q CB 0.132 28.917 28.738 0.079 0.000 0.931 39 Q HN 0.355 nan 8.270 nan 0.000 0.452 40 D N -0.337 120.128 120.400 0.107 0.000 2.158 40 D HA -0.038 4.594 4.640 -0.013 0.000 0.197 40 D C 0.570 176.935 176.300 0.107 0.000 0.995 40 D CA 1.551 55.610 54.000 0.099 0.000 0.846 40 D CB 0.091 40.952 40.800 0.102 0.000 0.941 40 D HN 0.360 nan 8.370 nan 0.000 0.456 41 G N -1.673 107.205 108.800 0.129 0.000 2.339 41 G HA2 0.138 4.090 3.960 -0.013 0.000 0.302 41 G HA3 0.138 4.090 3.960 -0.013 0.000 0.302 41 G C -1.607 173.381 174.900 0.146 0.000 1.425 41 G CA -1.014 44.168 45.100 0.137 0.000 0.899 41 G HN 0.022 nan 8.290 nan 0.000 0.619 42 F N 3.059 123.002 119.950 -0.011 0.000 2.471 42 F HA 0.510 5.028 4.527 -0.015 0.000 0.365 42 F C -1.329 174.390 175.800 -0.136 0.000 1.095 42 F CA -2.107 55.841 58.000 -0.087 0.000 1.174 42 F CB 1.337 40.225 39.000 -0.187 0.000 1.105 42 F HN 0.151 nan 8.300 nan 0.000 0.535 43 P HA 0.045 nan 4.420 nan 0.000 0.235 43 P C -0.869 176.001 177.300 -0.717 0.000 1.765 43 P CA 0.013 62.728 63.100 -0.641 0.000 1.034 43 P CB 0.130 31.340 31.700 -0.818 0.000 1.984 44 L N 4.001 124.952 121.223 -0.453 0.000 2.287 44 L HA 0.287 4.619 4.340 -0.013 0.000 0.287 44 L C 0.047 176.758 176.870 -0.264 0.000 1.022 44 L CA -1.010 53.596 54.840 -0.389 0.000 0.814 44 L CB 1.615 43.431 42.059 -0.404 0.000 1.217 44 L HN 0.009 nan 8.230 nan 0.000 0.420 45 V N 4.453 124.204 119.914 -0.271 0.000 2.617 45 V HA 0.171 4.283 4.120 -0.013 0.000 0.304 45 V C 1.100 177.240 176.094 0.076 0.000 1.040 45 V CA 1.111 63.306 62.300 -0.174 0.000 1.149 45 V CB 0.828 32.412 31.823 -0.398 0.000 0.914 45 V HN 1.066 nan 8.190 nan 0.000 0.487 46 T N 0.906 115.544 114.554 0.141 0.000 3.015 46 T HA -0.036 4.306 4.350 -0.013 0.000 0.250 46 T C 1.519 176.306 174.700 0.146 0.000 1.057 46 T CA 0.780 63.020 62.100 0.233 0.000 1.066 46 T CB -0.551 68.454 68.868 0.228 0.000 0.959 46 T HN 1.152 nan 8.240 nan 0.000 0.488 47 T N 0.301 114.888 114.554 0.056 0.000 3.139 47 T HA 0.088 4.430 4.350 -0.013 0.000 0.267 47 T C 0.337 175.000 174.700 -0.061 0.000 1.164 47 T CA 0.343 62.392 62.100 -0.085 0.000 1.075 47 T CB -0.799 68.001 68.868 -0.113 0.000 0.904 47 T HN 0.858 nan 8.240 nan 0.000 0.540 48 K N -0.462 119.941 120.400 0.006 0.000 2.589 48 K HA 0.367 4.679 4.320 -0.013 0.000 0.265 48 K C -1.106 175.495 176.600 0.001 0.000 0.935 48 K CA -1.049 55.241 56.287 0.004 0.000 0.850 48 K CB 1.319 33.790 32.500 -0.047 0.000 1.372 48 K HN 0.023 nan 8.250 nan 0.000 0.420 49 R N 2.547 123.038 120.500 -0.016 0.000 2.491 49 R HA 0.331 4.663 4.340 -0.013 0.000 0.283 49 R C -1.185 175.081 176.300 -0.057 0.000 1.072 49 R CA -0.135 55.932 56.100 -0.054 0.000 1.048 49 R CB 0.417 30.643 30.300 -0.125 0.000 0.983 49 R HN 0.725 nan 8.270 nan 0.000 0.450 50 C N 3.489 122.777 119.300 -0.021 0.000 2.563 50 C HA 0.432 4.884 4.460 -0.013 0.000 0.314 50 C C -0.883 173.998 174.990 -0.181 0.000 1.199 50 C CA -0.875 58.099 59.018 -0.073 0.000 1.564 50 C CB 1.451 29.156 27.740 -0.059 0.000 2.173 50 C HN 0.769 nan 8.230 nan 0.000 0.485 51 H N 2.759 121.876 119.070 0.079 0.000 2.623 51 H HA 0.218 4.767 4.556 -0.012 0.000 0.299 51 H C 0.574 175.899 175.328 -0.005 0.000 1.052 51 H CA -0.318 55.769 56.048 0.065 0.000 1.231 51 H CB 1.420 31.238 29.762 0.093 0.000 1.389 51 H HN 0.512 nan 8.280 nan 0.000 0.469 52 L N 3.436 124.684 121.223 0.041 0.000 2.083 52 L HA -0.136 4.196 4.340 -0.013 0.000 0.209 52 L C 2.657 179.530 176.870 0.005 0.000 1.083 52 L CA 1.335 56.115 54.840 -0.099 0.000 0.752 52 L CB -0.531 41.425 42.059 -0.172 0.000 0.899 52 L HN 0.564 nan 8.230 nan 0.000 0.433 53 R N -0.585 120.021 120.500 0.177 0.000 2.206 53 R HA -0.301 4.031 4.340 -0.013 0.000 0.240 53 R C 2.160 178.660 176.300 0.333 0.000 1.117 53 R CA 2.721 59.029 56.100 0.345 0.000 0.915 53 R CB -0.520 29.946 30.300 0.277 0.000 0.888 53 R HN 0.494 nan 8.270 nan 0.000 0.432 54 S N 0.056 115.914 115.700 0.263 0.000 2.423 54 S HA -0.097 4.365 4.470 -0.013 0.000 0.231 54 S C 1.974 176.755 174.600 0.303 0.000 1.014 54 S CA 1.152 59.530 58.200 0.297 0.000 0.965 54 S CB -0.252 63.115 63.200 0.279 0.000 0.785 54 S HN 0.313 nan 8.310 nan 0.000 0.495 55 I N 1.315 121.923 120.570 0.063 0.000 2.202 55 I HA -0.159 4.003 4.170 -0.013 0.000 0.242 55 I C 2.175 178.223 176.117 -0.114 0.000 1.091 55 I CA 1.235 62.381 61.300 -0.258 0.000 1.368 55 I CB -0.359 37.180 38.000 -0.769 0.000 1.058 55 I HN 0.217 nan 8.210 nan 0.000 0.410 56 I N -0.115 120.382 120.570 -0.122 0.000 2.163 56 I HA -0.349 3.813 4.170 -0.013 0.000 0.243 56 I C 2.630 178.765 176.117 0.029 0.000 1.085 56 I CA 1.423 62.612 61.300 -0.186 0.000 1.347 56 I CB -0.655 37.145 38.000 -0.333 0.000 1.044 56 I HN 0.280 nan 8.210 nan 0.000 0.408 57 H N 0.225 119.462 119.070 0.278 0.000 2.352 57 H HA -0.218 4.330 4.556 -0.013 0.000 0.299 57 H C 2.144 177.653 175.328 0.302 0.000 1.097 57 H CA 1.880 58.126 56.048 0.330 0.000 1.311 57 H CB -0.300 29.540 29.762 0.129 0.000 1.377 57 H HN 0.474 nan 8.280 nan 0.000 0.504 58 E N 0.439 120.799 120.200 0.267 0.000 2.058 58 E HA -0.163 4.179 4.350 -0.013 0.000 0.194 58 E C 2.283 178.793 176.600 -0.150 0.000 0.997 58 E CA 0.871 57.329 56.400 0.096 0.000 0.801 58 E CB -0.060 29.711 29.700 0.118 0.000 0.746 58 E HN 0.153 nan 8.360 nan 0.000 0.450 59 L N 0.699 121.877 121.223 -0.075 0.000 1.989 59 L HA -0.188 4.144 4.340 -0.013 0.000 0.211 59 L C 2.227 179.163 176.870 0.110 0.000 1.071 59 L CA 1.483 56.310 54.840 -0.022 0.000 0.749 59 L CB -0.743 41.279 42.059 -0.061 0.000 0.890 59 L HN 0.238 nan 8.230 nan 0.000 0.431 60 L N -1.268 120.046 121.223 0.153 0.000 2.043 60 L HA -0.260 4.072 4.340 -0.013 0.000 0.212 60 L C 2.298 179.262 176.870 0.157 0.000 1.075 60 L CA 1.990 56.953 54.840 0.205 0.000 0.752 60 L CB -1.751 40.479 42.059 0.284 0.000 0.891 60 L HN 0.649 nan 8.230 nan 0.000 0.432 61 W N -0.418 120.855 121.300 -0.045 0.000 2.355 61 W HA -0.244 4.408 4.660 -0.013 0.000 0.309 61 W C 2.406 178.911 176.519 -0.023 0.000 1.206 61 W CA 1.164 58.439 57.345 -0.117 0.000 1.284 61 W CB -0.457 29.011 29.460 0.013 0.000 1.145 61 W HN 0.056 nan 8.180 nan 0.000 0.502 62 F N 0.661 120.528 119.950 -0.138 0.000 2.095 62 F HA -0.203 4.316 4.527 -0.013 0.000 0.298 62 F C 2.339 178.047 175.800 -0.154 0.000 1.104 62 F CA 1.386 59.106 58.000 -0.466 0.000 1.232 62 F CB -1.547 37.053 39.000 -0.667 0.000 0.987 62 F HN -0.129 nan 8.300 nan 0.000 0.475 63 L N -0.525 120.893 121.223 0.326 0.000 2.265 63 L HA -0.226 4.106 4.340 -0.013 0.000 0.215 63 L C 1.985 179.024 176.870 0.280 0.000 1.117 63 L CA 1.112 56.222 54.840 0.449 0.000 0.782 63 L CB -0.583 41.762 42.059 0.477 0.000 0.914 63 L HN 0.271 nan 8.230 nan 0.000 0.441 64 Q N -0.566 119.281 119.800 0.078 0.000 2.425 64 Q HA 0.108 4.440 4.340 -0.013 0.000 0.204 64 Q C 1.413 177.349 176.000 -0.107 0.000 0.933 64 Q CA 0.548 56.325 55.803 -0.043 0.000 0.939 64 Q CB 0.375 29.057 28.738 -0.094 0.000 1.044 64 Q HN 0.515 nan 8.270 nan 0.000 0.513 65 G N 1.835 110.570 108.800 -0.108 0.000 2.147 65 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.244 65 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.244 65 G C -0.472 174.288 174.900 -0.233 0.000 1.005 65 G CA 0.263 45.281 45.100 -0.137 0.000 0.713 65 G HN 0.323 nan 8.290 nan 0.000 0.515 66 D N -0.010 120.175 120.400 -0.358 0.000 2.256 66 D HA 0.588 5.220 4.640 -0.013 0.000 0.250 66 D C 1.650 177.608 176.300 -0.569 0.000 1.093 66 D CA 0.568 54.360 54.000 -0.347 0.000 0.882 66 D CB 0.993 41.665 40.800 -0.213 0.000 1.185 66 D HN 0.249 nan 8.370 nan 0.000 0.437 67 T N -0.286 114.130 114.554 -0.230 0.000 3.043 67 T HA 0.159 4.501 4.350 -0.013 0.000 0.272 67 T C 0.594 175.380 174.700 0.143 0.000 0.990 67 T CA -0.635 61.372 62.100 -0.155 0.000 0.897 67 T CB 0.004 68.776 68.868 -0.159 0.000 1.111 67 T HN 0.259 nan 8.240 nan 0.000 0.529 68 N N 1.798 120.639 118.700 0.235 0.000 2.456 68 N HA 0.307 5.039 4.740 -0.013 0.000 0.296 68 N C 0.893 176.589 175.510 0.310 0.000 1.102 68 N CA -0.572 52.610 53.050 0.221 0.000 0.924 68 N CB 1.845 40.411 38.487 0.133 0.000 1.186 68 N HN 0.389 nan 8.380 nan 0.000 0.492 69 I N 0.270 120.876 120.570 0.060 0.000 3.646 69 I HA 0.174 4.336 4.170 -0.013 0.000 0.301 69 I C 1.613 177.559 176.117 -0.284 0.000 1.276 69 I CA -0.039 61.120 61.300 -0.234 0.000 1.254 69 I CB -0.106 37.648 38.000 -0.410 0.000 1.020 69 I HN 0.381 nan 8.210 nan 0.000 0.473 70 A N 2.144 124.932 122.820 -0.053 0.000 1.884 70 A HA -0.321 3.992 4.320 -0.013 0.000 0.219 70 A C 2.297 179.893 177.584 0.021 0.000 1.197 70 A CA 2.276 54.319 52.037 0.010 0.000 0.637 70 A CB -1.317 17.731 19.000 0.080 0.000 0.827 70 A HN 0.709 nan 8.150 nan 0.000 0.450 71 Y N 0.623 120.915 120.300 -0.013 0.000 2.207 71 Y HA -0.190 4.352 4.550 -0.013 0.000 0.287 71 Y C 1.905 177.719 175.900 -0.143 0.000 1.156 71 Y CA 1.925 60.019 58.100 -0.011 0.000 1.182 71 Y CB -0.319 38.223 38.460 0.137 0.000 0.979 71 Y HN 0.234 nan 8.280 nan 0.000 0.521 72 L N -0.957 120.019 121.223 -0.411 0.000 2.056 72 L HA -0.236 4.096 4.340 -0.013 0.000 0.207 72 L C 2.426 179.099 176.870 -0.329 0.000 1.078 72 L CA 1.701 56.218 54.840 -0.539 0.000 0.749 72 L CB -0.853 40.863 42.059 -0.571 0.000 0.901 72 L HN 0.338 nan 8.230 nan 0.000 0.433 73 H N -0.182 118.720 119.070 -0.281 0.000 2.387 73 H HA -0.167 4.381 4.556 -0.013 0.000 0.299 73 H C 2.140 177.328 175.328 -0.235 0.000 1.090 73 H CA 0.999 56.920 56.048 -0.210 0.000 1.332 73 H CB 0.215 29.904 29.762 -0.121 0.000 1.386 73 H HN 0.396 nan 8.280 nan 0.000 0.516 74 E N 0.440 120.563 120.200 -0.128 0.000 2.171 74 E HA -0.146 4.196 4.350 -0.013 0.000 0.197 74 E C 1.063 177.498 176.600 -0.274 0.000 0.997 74 E CA 0.840 57.138 56.400 -0.170 0.000 0.810 74 E CB 0.088 29.693 29.700 -0.159 0.000 0.738 74 E HN 0.490 nan 8.360 nan 0.000 0.467 75 N N 0.718 119.147 118.700 -0.451 0.000 2.235 75 N HA -0.008 4.724 4.740 -0.013 0.000 0.209 75 N C -0.358 174.902 175.510 -0.417 0.000 1.122 75 N CA -0.022 52.690 53.050 -0.564 0.000 0.845 75 N CB 0.547 38.349 38.487 -1.141 0.000 1.004 75 N HN 0.030 nan 8.380 nan 0.000 0.499 76 N N 0.819 119.354 118.700 -0.275 0.000 2.714 76 N HA -0.161 4.571 4.740 -0.013 0.000 0.253 76 N C -1.495 173.916 175.510 -0.166 0.000 1.024 76 N CA 0.314 53.248 53.050 -0.194 0.000 0.726 76 N CB -1.147 37.235 38.487 -0.175 0.000 0.908 76 N HN -0.051 nan 8.380 nan 0.000 0.542 77 V N 0.931 120.756 119.914 -0.147 0.000 2.409 77 V HA 0.456 4.568 4.120 -0.013 0.000 0.291 77 V C 1.179 177.286 176.094 0.020 0.000 1.020 77 V CA 0.145 62.392 62.300 -0.089 0.000 0.848 77 V CB 1.640 33.373 31.823 -0.150 0.000 0.990 77 V HN 0.499 nan 8.190 nan 0.000 0.430 78 T N 0.675 115.247 114.554 0.030 0.000 3.200 78 T HA 0.191 4.533 4.350 -0.013 0.000 0.284 78 T C 1.196 175.912 174.700 0.027 0.000 1.009 78 T CA 0.121 62.269 62.100 0.081 0.000 0.907 78 T CB -0.331 68.557 68.868 0.032 0.000 1.120 78 T HN 0.584 nan 8.240 nan 0.000 0.534 79 I N -3.751 116.808 120.570 -0.019 0.000 2.916 79 I HA 0.258 4.420 4.170 -0.013 0.000 0.267 79 I C 1.372 177.353 176.117 -0.227 0.000 1.263 79 I CA 0.450 61.661 61.300 -0.148 0.000 1.471 79 I CB -0.437 37.422 38.000 -0.235 0.000 1.089 79 I HN 0.203 nan 8.210 nan 0.000 0.468 80 W N 1.407 122.734 121.300 0.045 0.000 3.103 80 W HA 0.179 4.832 4.660 -0.013 0.000 0.325 80 W C 1.524 178.135 176.519 0.153 0.000 1.170 80 W CA -0.266 57.179 57.345 0.166 0.000 1.712 80 W CB 0.185 29.641 29.460 -0.007 0.000 1.068 80 W HN 0.053 nan 8.180 nan 0.000 0.592 81 D N 0.609 121.139 120.400 0.217 0.000 2.123 81 D HA -0.278 4.354 4.640 -0.013 0.000 0.196 81 D C 1.855 178.195 176.300 0.067 0.000 0.992 81 D CA 1.715 55.808 54.000 0.155 0.000 0.833 81 D CB -0.478 40.408 40.800 0.144 0.000 0.954 81 D HN 0.308 nan 8.370 nan 0.000 0.455 82 E N -0.529 119.612 120.200 -0.098 0.000 2.219 82 E HA -0.212 4.130 4.350 -0.013 0.000 0.198 82 E C 1.238 177.622 176.600 -0.360 0.000 0.998 82 E CA 0.977 57.166 56.400 -0.352 0.000 0.818 82 E CB -0.068 29.200 29.700 -0.719 0.000 0.741 82 E HN 0.423 nan 8.360 nan 0.000 0.477 83 W N 0.307 121.692 121.300 0.140 0.000 2.808 83 W HA 0.395 5.047 4.660 -0.014 0.000 0.266 83 W C 0.937 177.564 176.519 0.180 0.000 1.247 83 W CA 0.144 57.601 57.345 0.187 0.000 1.440 83 W CB -0.348 29.295 29.460 0.306 0.000 1.040 83 W HN -0.006 nan 8.180 nan 0.000 0.606 84 A N 2.479 125.531 122.820 0.386 0.000 2.483 84 A HA 0.107 4.419 4.320 -0.013 0.000 0.238 84 A C 0.406 178.094 177.584 0.172 0.000 1.070 84 A CA 0.272 52.465 52.037 0.259 0.000 0.770 84 A CB -0.069 19.051 19.000 0.200 0.000 1.008 84 A HN 0.207 nan 8.150 nan 0.000 0.497 85 D N 0.785 121.269 120.400 0.140 0.000 2.433 85 D HA 0.144 4.776 4.640 -0.013 0.000 0.255 85 D C 0.660 177.008 176.300 0.080 0.000 1.226 85 D CA -0.079 53.981 54.000 0.100 0.000 1.015 85 D CB 0.097 40.947 40.800 0.083 0.000 1.091 85 D HN 0.542 nan 8.370 nan 0.000 0.527 86 E N -0.446 119.791 120.200 0.062 0.000 2.301 86 E HA -0.230 4.112 4.350 -0.013 0.000 0.202 86 E C 0.768 177.400 176.600 0.053 0.000 1.017 86 E CA 1.623 58.054 56.400 0.052 0.000 0.831 86 E CB -0.453 29.270 29.700 0.040 0.000 0.742 86 E HN 0.475 nan 8.360 nan 0.000 0.491 87 N N -0.819 117.915 118.700 0.056 0.000 2.184 87 N HA 0.143 4.875 4.740 -0.013 0.000 0.206 87 N C 0.777 176.322 175.510 0.058 0.000 1.151 87 N CA 0.584 53.666 53.050 0.053 0.000 0.878 87 N CB 1.561 40.074 38.487 0.043 0.000 1.014 87 N HN 0.290 nan 8.380 nan 0.000 0.512 88 G N 1.401 110.242 108.800 0.068 0.000 2.131 88 G HA2 -0.195 3.758 3.960 -0.013 0.000 0.223 88 G HA3 -0.195 3.758 3.960 -0.013 0.000 0.223 88 G C -0.794 174.155 174.900 0.080 0.000 0.990 88 G CA -0.281 44.854 45.100 0.057 0.000 0.671 88 G HN 0.249 nan 8.290 nan 0.000 0.521 89 D N -0.175 120.276 120.400 0.085 0.000 2.225 89 D HA 0.543 5.175 4.640 -0.013 0.000 0.248 89 D C 1.460 177.824 176.300 0.107 0.000 1.096 89 D CA -0.326 53.723 54.000 0.082 0.000 0.863 89 D CB 1.526 42.358 40.800 0.054 0.000 1.156 89 D HN 0.138 nan 8.370 nan 0.000 0.450 90 L N 1.268 122.551 121.223 0.100 0.000 2.609 90 L HA 0.277 4.609 4.340 -0.013 0.000 0.230 90 L C 1.189 178.079 176.870 0.033 0.000 1.087 90 L CA 0.198 55.105 54.840 0.113 0.000 0.874 90 L CB 0.148 42.276 42.059 0.114 0.000 1.114 90 L HN 0.650 nan 8.230 nan 0.000 0.488 91 G N 0.618 109.411 108.800 -0.010 0.000 2.592 91 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.684 91 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.684 91 G C -2.663 172.169 174.900 -0.112 0.000 1.291 91 G CA -0.736 44.331 45.100 -0.056 0.000 0.891 91 G HN -0.112 nan 8.290 nan 0.000 0.544 92 P HA 0.315 nan 4.420 nan 0.000 0.246 92 P C 1.092 178.244 177.300 -0.247 0.000 1.675 92 P CA 0.557 63.549 63.100 -0.180 0.000 0.908 92 P CB -0.467 31.124 31.700 -0.182 0.000 1.890 93 V N -2.210 117.541 119.914 -0.272 0.000 3.698 93 V HA 0.045 4.157 4.120 -0.013 0.000 0.280 93 V C 1.432 177.271 176.094 -0.424 0.000 0.995 93 V CA -0.244 61.822 62.300 -0.391 0.000 1.000 93 V CB -0.822 30.782 31.823 -0.365 0.000 1.248 93 V HN 0.079 nan 8.190 nan 0.000 0.429 94 Y N 1.596 121.627 120.300 -0.449 0.000 1.987 94 Y HA -0.333 4.210 4.550 -0.012 0.000 0.222 94 Y C 2.771 178.163 175.900 -0.848 0.000 1.222 94 Y CA 3.066 60.699 58.100 -0.778 0.000 1.007 94 Y CB -1.894 35.683 38.460 -1.471 0.000 0.811 94 Y HN 0.800 nan 8.280 nan 0.000 0.530 95 G N -0.597 107.792 108.800 -0.685 0.000 2.556 95 G HA2 -0.438 3.514 3.960 -0.013 0.000 0.220 95 G HA3 -0.438 3.514 3.960 -0.013 0.000 0.220 95 G C 1.593 176.374 174.900 -0.198 0.000 1.156 95 G CA 1.795 46.615 45.100 -0.467 0.000 0.766 95 G HN 0.476 nan 8.290 nan 0.000 0.583 96 K N -0.044 120.232 120.400 -0.206 0.000 2.057 96 K HA -0.092 4.221 4.320 -0.013 0.000 0.207 96 K C 2.562 179.188 176.600 0.043 0.000 1.049 96 K CA 1.576 57.809 56.287 -0.090 0.000 0.931 96 K CB -0.183 32.238 32.500 -0.130 0.000 0.714 96 K HN 0.268 nan 8.250 nan 0.000 0.440 97 Q N -0.450 119.389 119.800 0.065 0.000 2.083 97 Q HA -0.122 4.210 4.340 -0.013 0.000 0.198 97 Q C 2.007 178.289 176.000 0.470 0.000 0.969 97 Q CA 1.271 57.224 55.803 0.249 0.000 0.838 97 Q CB -0.527 28.345 28.738 0.224 0.000 0.900 97 Q HN 0.423 nan 8.270 nan 0.000 0.436 98 W N 1.790 123.182 121.300 0.155 0.000 2.318 98 W HA -0.149 4.503 4.660 -0.014 0.000 0.313 98 W C 2.114 178.731 176.519 0.164 0.000 1.221 98 W CA 1.109 58.563 57.345 0.182 0.000 1.266 98 W CB -0.284 29.287 29.460 0.185 0.000 1.150 98 W HN 0.167 nan 8.180 nan 0.000 0.496 99 R N -1.489 119.241 120.500 0.382 0.000 2.282 99 R HA 0.363 4.695 4.340 -0.013 0.000 0.195 99 R C 0.602 177.012 176.300 0.184 0.000 0.909 99 R CA 0.931 57.173 56.100 0.236 0.000 1.039 99 R CB -0.117 30.266 30.300 0.138 0.000 1.015 99 R HN 0.050 nan 8.270 nan 0.000 0.513 100 A N 0.577 123.527 122.820 0.217 0.000 3.339 100 A HA 0.104 4.416 4.320 -0.013 0.000 0.219 100 A C -0.905 176.881 177.584 0.337 0.000 0.974 100 A CA -0.679 51.513 52.037 0.260 0.000 1.050 100 A CB -0.144 18.946 19.000 0.150 0.000 1.271 100 A HN 0.333 nan 8.150 nan 0.000 0.565 101 W N 2.755 124.119 121.300 0.107 0.000 2.347 101 W HA 0.294 4.945 4.660 -0.013 0.000 0.333 101 W C -3.144 173.370 176.519 -0.008 0.000 1.383 101 W CA -1.113 56.265 57.345 0.054 0.000 1.283 101 W CB 0.537 30.022 29.460 0.041 0.000 1.253 101 W HN 0.259 nan 8.180 nan 0.000 0.563 102 P HA 0.174 nan 4.420 nan 0.000 0.292 102 P C -0.354 176.938 177.300 -0.013 0.000 1.287 102 P CA -0.051 62.944 63.100 -0.175 0.000 0.800 102 P CB 1.341 32.911 31.700 -0.215 0.000 0.945 103 T N 0.137 114.683 114.554 -0.014 0.000 2.934 103 T HA 0.430 4.772 4.350 -0.013 0.000 0.283 103 T C -1.801 172.893 174.700 -0.010 0.000 1.005 103 T CA -2.141 59.999 62.100 0.068 0.000 1.041 103 T CB 0.538 69.435 68.868 0.048 0.000 1.042 103 T HN 0.106 nan 8.240 nan 0.000 0.505 104 P HA -0.010 nan 4.420 nan 0.000 0.222 104 P C 0.914 178.211 177.300 -0.006 0.000 1.147 104 P CA 0.772 63.873 63.100 0.002 0.000 0.790 104 P CB 0.001 31.713 31.700 0.020 0.000 0.780 105 D N -1.453 118.945 120.400 -0.004 0.000 2.325 105 D HA 0.089 4.721 4.640 -0.013 0.000 0.225 105 D C 1.065 177.357 176.300 -0.013 0.000 1.096 105 D CA 0.366 54.363 54.000 -0.005 0.000 0.844 105 D CB -0.442 40.359 40.800 0.002 0.000 0.925 105 D HN 0.193 nan 8.370 nan 0.000 0.513 106 G N 0.894 109.672 108.800 -0.036 0.000 2.131 106 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.223 106 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.223 106 G C 0.152 175.016 174.900 -0.059 0.000 0.990 106 G CA -0.269 44.807 45.100 -0.039 0.000 0.671 106 G HN 0.405 nan 8.290 nan 0.000 0.521 107 R N -0.844 119.592 120.500 -0.108 0.000 2.758 107 R HA 0.685 5.017 4.340 -0.013 0.000 0.265 107 R C -0.821 175.300 176.300 -0.298 0.000 1.016 107 R CA -0.797 55.253 56.100 -0.083 0.000 1.040 107 R CB 0.807 31.100 30.300 -0.012 0.000 1.152 107 R HN 0.377 nan 8.270 nan 0.000 0.503 108 H N 0.622 119.735 119.070 0.073 0.000 2.708 108 H HA 0.320 4.868 4.556 -0.013 0.000 0.320 108 H C -0.733 174.655 175.328 0.101 0.000 0.991 108 H CA -0.375 55.730 56.048 0.095 0.000 1.243 108 H CB 0.855 30.651 29.762 0.058 0.000 1.446 108 H HN 0.268 nan 8.280 nan 0.000 0.502 109 I N 2.403 123.096 120.570 0.205 0.000 2.342 109 I HA 0.046 4.208 4.170 -0.013 0.000 0.291 109 I C 0.110 176.327 176.117 0.168 0.000 1.010 109 I CA -0.175 61.209 61.300 0.139 0.000 1.308 109 I CB 0.755 38.779 38.000 0.039 0.000 1.400 109 I HN 0.583 nan 8.210 nan 0.000 0.488 110 D N 6.069 126.541 120.400 0.121 0.000 2.456 110 D HA 0.143 4.775 4.640 -0.013 0.000 0.219 110 D C 0.696 177.056 176.300 0.099 0.000 1.126 110 D CA -0.180 53.902 54.000 0.136 0.000 0.890 110 D CB 0.873 41.748 40.800 0.124 0.000 1.025 110 D HN 0.499 nan 8.370 nan 0.000 0.511 111 Q N 2.714 122.567 119.800 0.088 0.000 2.230 111 Q HA -0.069 4.263 4.340 -0.013 0.000 0.202 111 Q C 1.597 177.590 176.000 -0.011 0.000 0.963 111 Q CA 0.501 56.297 55.803 -0.012 0.000 0.866 111 Q CB 0.493 29.183 28.738 -0.080 0.000 0.931 111 Q HN 0.546 nan 8.270 nan 0.000 0.452 112 I N 0.774 121.396 120.570 0.086 0.000 2.142 112 I HA -0.219 3.943 4.170 -0.013 0.000 0.240 112 I C 2.141 178.297 176.117 0.065 0.000 1.078 112 I CA 1.560 62.913 61.300 0.089 0.000 1.343 112 I CB -1.376 36.793 38.000 0.282 0.000 1.046 112 I HN 0.179 nan 8.210 nan 0.000 0.405 113 T N 0.701 115.350 114.554 0.159 0.000 2.746 113 T HA -0.140 4.203 4.350 -0.013 0.000 0.267 113 T C 1.905 176.619 174.700 0.023 0.000 1.039 113 T CA 1.999 64.167 62.100 0.113 0.000 1.142 113 T CB -0.291 68.689 68.868 0.187 0.000 0.866 113 T HN 0.356 nan 8.240 nan 0.000 0.444 114 T N 1.905 116.465 114.554 0.011 0.000 2.624 114 T HA -0.142 4.200 4.350 -0.013 0.000 0.268 114 T C 2.089 176.754 174.700 -0.058 0.000 1.041 114 T CA 1.307 63.389 62.100 -0.029 0.000 1.159 114 T CB -0.789 68.048 68.868 -0.053 0.000 0.863 114 T HN 0.122 nan 8.240 nan 0.000 0.434 115 V N 1.207 121.072 119.914 -0.081 0.000 2.282 115 V HA -0.173 3.939 4.120 -0.013 0.000 0.249 115 V C 2.509 178.514 176.094 -0.149 0.000 1.057 115 V CA 1.607 63.835 62.300 -0.121 0.000 1.032 115 V CB -0.602 31.130 31.823 -0.151 0.000 0.645 115 V HN 0.435 nan 8.190 nan 0.000 0.447 116 L N -0.303 120.838 121.223 -0.137 0.000 2.046 116 L HA -0.240 4.092 4.340 -0.013 0.000 0.208 116 L C 2.266 179.079 176.870 -0.094 0.000 1.077 116 L CA 2.181 56.939 54.840 -0.137 0.000 0.747 116 L CB -0.650 41.338 42.059 -0.118 0.000 0.896 116 L HN 0.498 nan 8.230 nan 0.000 0.432 117 N N -0.944 117.717 118.700 -0.064 0.000 2.084 117 N HA -0.242 4.490 4.740 -0.013 0.000 0.190 117 N C 1.785 177.261 175.510 -0.056 0.000 1.030 117 N CA 1.170 54.191 53.050 -0.048 0.000 0.849 117 N CB -0.077 38.392 38.487 -0.031 0.000 1.012 117 N HN 0.411 nan 8.380 nan 0.000 0.423 118 Q N 0.798 120.560 119.800 -0.065 0.000 2.061 118 Q HA -0.113 4.220 4.340 -0.013 0.000 0.204 118 Q C 2.186 178.145 176.000 -0.068 0.000 0.984 118 Q CA 1.049 56.816 55.803 -0.061 0.000 0.846 118 Q CB -0.215 28.489 28.738 -0.057 0.000 0.902 118 Q HN 0.421 nan 8.270 nan 0.000 0.421 119 L N 0.440 121.607 121.223 -0.094 0.000 2.127 119 L HA -0.227 4.105 4.340 -0.013 0.000 0.211 119 L C 2.162 178.986 176.870 -0.077 0.000 1.089 119 L CA 1.307 56.087 54.840 -0.099 0.000 0.757 119 L CB -0.195 41.771 42.059 -0.156 0.000 0.899 119 L HN 0.157 nan 8.230 nan 0.000 0.434 120 K N -0.621 119.738 120.400 -0.069 0.000 2.166 120 K HA 0.045 4.357 4.320 -0.013 0.000 0.201 120 K C 1.121 177.695 176.600 -0.043 0.000 1.052 120 K CA 0.660 56.915 56.287 -0.053 0.000 0.969 120 K CB 0.224 32.695 32.500 -0.048 0.000 0.761 120 K HN 0.261 nan 8.250 nan 0.000 0.459 121 N N 0.418 119.092 118.700 -0.043 0.000 2.204 121 N HA 0.000 4.732 4.740 -0.013 0.000 0.219 121 N C -0.741 174.747 175.510 -0.036 0.000 1.151 121 N CA 0.386 53.415 53.050 -0.035 0.000 0.867 121 N CB 1.273 39.742 38.487 -0.030 0.000 1.043 121 N HN 0.024 nan 8.380 nan 0.000 0.516 122 D N -0.363 120.011 120.400 -0.043 0.000 4.049 122 D HA 0.079 4.711 4.640 -0.013 0.000 0.241 122 D C -2.191 174.078 176.300 -0.052 0.000 1.472 122 D CA -0.658 53.316 54.000 -0.043 0.000 0.879 122 D CB 0.378 41.156 40.800 -0.038 0.000 1.386 122 D HN -0.093 nan 8.370 nan 0.000 0.813 123 P HA -0.036 nan 4.420 nan 0.000 0.223 123 P C 0.736 177.974 177.300 -0.103 0.000 1.144 123 P CA 0.855 63.909 63.100 -0.077 0.000 0.783 123 P CB 0.381 32.033 31.700 -0.079 0.000 0.771 124 D N -1.247 119.100 120.400 -0.089 0.000 2.340 124 D HA 0.012 4.644 4.640 -0.013 0.000 0.220 124 D C 0.672 176.932 176.300 -0.068 0.000 1.039 124 D CA 0.385 54.325 54.000 -0.100 0.000 0.866 124 D CB -0.338 40.418 40.800 -0.074 0.000 0.913 124 D HN 0.082 nan 8.370 nan 0.000 0.523 125 S N 0.362 116.034 115.700 -0.046 0.000 2.558 125 S HA -0.052 4.410 4.470 -0.013 0.000 0.288 125 S C 0.889 175.493 174.600 0.007 0.000 1.318 125 S CA 0.090 58.278 58.200 -0.020 0.000 1.056 125 S CB 0.634 63.822 63.200 -0.020 0.000 0.853 125 S HN 0.064 nan 8.310 nan 0.000 0.505 126 E N 2.075 122.287 120.200 0.021 0.000 2.451 126 E HA 0.126 4.468 4.350 -0.013 0.000 0.194 126 E C 0.566 177.189 176.600 0.039 0.000 1.027 126 E CA -0.172 56.260 56.400 0.053 0.000 0.914 126 E CB 0.254 29.985 29.700 0.052 0.000 1.054 126 E HN 0.653 nan 8.360 nan 0.000 0.461 127 R N 0.533 121.043 120.500 0.016 0.000 2.668 127 R HA 0.298 4.631 4.340 -0.013 0.000 0.435 127 R C -0.214 176.069 176.300 -0.029 0.000 1.059 127 R CA -0.279 55.817 56.100 -0.008 0.000 1.073 127 R CB -0.243 30.044 30.300 -0.022 0.000 1.401 127 R HN 0.023 nan 8.270 nan 0.000 0.590 128 I N 2.513 123.088 120.570 0.007 0.000 2.270 128 I HA 0.235 4.397 4.170 -0.013 0.000 0.300 128 I C -0.112 176.004 176.117 -0.003 0.000 1.186 128 I CA 0.127 61.440 61.300 0.022 0.000 1.431 128 I CB -0.094 37.962 38.000 0.093 0.000 1.485 128 I HN 0.196 nan 8.210 nan 0.000 0.650 129 I N 4.614 125.097 120.570 -0.145 0.000 2.646 129 I HA 0.509 4.671 4.170 -0.013 0.000 0.299 129 I C -0.518 175.302 176.117 -0.496 0.000 1.036 129 I CA -1.007 60.078 61.300 -0.357 0.000 1.074 129 I CB 2.752 40.528 38.000 -0.372 0.000 1.258 129 I HN -0.019 nan 8.210 nan 0.000 0.430 130 V N 3.480 122.882 119.914 -0.854 0.000 2.531 130 V HA 0.401 4.514 4.120 -0.013 0.000 0.301 130 V C -0.372 175.252 176.094 -0.784 0.000 1.034 130 V CA -0.451 61.316 62.300 -0.888 0.000 0.865 130 V CB 1.839 32.775 31.823 -1.477 0.000 0.995 130 V HN 0.767 nan 8.190 nan 0.000 0.424 131 S N 3.003 118.519 115.700 -0.307 0.000 2.500 131 S HA 0.766 5.229 4.470 -0.013 0.000 0.301 131 S C 0.507 175.373 174.600 0.444 0.000 1.092 131 S CA 0.260 58.506 58.200 0.078 0.000 1.030 131 S CB 1.923 65.257 63.200 0.223 0.000 1.031 131 S HN 1.018 nan 8.310 nan 0.000 0.483 132 A N 4.110 127.271 122.820 0.568 0.000 2.431 132 A HA 0.271 4.584 4.320 -0.013 0.000 0.239 132 A C 0.374 178.185 177.584 0.378 0.000 1.230 132 A CA -0.484 51.857 52.037 0.507 0.000 0.928 132 A CB 0.014 19.325 19.000 0.518 0.000 1.006 132 A HN 0.859 nan 8.150 nan 0.000 0.520 133 W N 2.482 123.974 121.300 0.320 0.000 1.606 133 W HA 0.186 4.838 4.660 -0.013 0.000 0.455 133 W C -0.436 176.169 176.519 0.143 0.000 0.711 133 W CA -0.496 56.968 57.345 0.198 0.000 1.876 133 W CB 0.010 29.603 29.460 0.222 0.000 1.776 133 W HN 0.253 nan 8.180 nan 0.000 0.229 134 N N 2.987 121.502 118.700 -0.309 0.000 2.482 134 N HA -0.003 4.729 4.740 -0.013 0.000 0.242 134 N C 1.044 176.258 175.510 -0.494 0.000 1.100 134 N CA 0.122 52.802 53.050 -0.617 0.000 0.946 134 N CB 0.942 38.735 38.487 -1.157 0.000 1.227 134 N HN 0.110 nan 8.380 nan 0.000 0.508 135 V N 3.276 123.032 119.914 -0.263 0.000 2.363 135 V HA -0.277 3.836 4.120 -0.013 0.000 0.254 135 V C 2.289 178.257 176.094 -0.210 0.000 1.074 135 V CA 2.402 64.581 62.300 -0.202 0.000 1.069 135 V CB -0.923 30.925 31.823 0.041 0.000 0.659 135 V HN 0.727 nan 8.190 nan 0.000 0.455 136 G N -0.866 107.809 108.800 -0.209 0.000 2.448 136 G HA2 -0.141 3.811 3.960 -0.013 0.000 0.218 136 G HA3 -0.141 3.811 3.960 -0.013 0.000 0.218 136 G C 1.294 176.064 174.900 -0.217 0.000 1.135 136 G CA 0.545 45.537 45.100 -0.180 0.000 0.784 136 G HN 0.616 nan 8.290 nan 0.000 0.543 137 E N -0.093 119.925 120.200 -0.303 0.000 2.481 137 E HA 0.235 4.578 4.350 -0.013 0.000 0.198 137 E C 2.116 178.542 176.600 -0.290 0.000 1.027 137 E CA -0.410 55.822 56.400 -0.280 0.000 0.900 137 E CB 0.290 29.798 29.700 -0.320 0.000 0.993 137 E HN 0.343 nan 8.360 nan 0.000 0.482 138 L N 1.347 122.364 121.223 -0.343 0.000 2.013 138 L HA -0.245 4.087 4.340 -0.013 0.000 0.212 138 L C 1.751 178.478 176.870 -0.238 0.000 1.073 138 L CA 1.419 56.034 54.840 -0.376 0.000 0.753 138 L CB -0.340 41.460 42.059 -0.431 0.000 0.890 138 L HN 0.054 nan 8.230 nan 0.000 0.432 139 D N 0.076 120.372 120.400 -0.173 0.000 2.221 139 D HA -0.166 4.466 4.640 -0.013 0.000 0.204 139 D C 1.974 178.217 176.300 -0.094 0.000 0.982 139 D CA 1.208 55.143 54.000 -0.109 0.000 0.857 139 D CB -0.042 40.710 40.800 -0.080 0.000 0.934 139 D HN 0.314 nan 8.370 nan 0.000 0.475 140 K N -0.701 119.629 120.400 -0.117 0.000 2.426 140 K HA 0.175 4.487 4.320 -0.013 0.000 0.193 140 K C 0.691 177.234 176.600 -0.096 0.000 1.028 140 K CA 0.025 56.257 56.287 -0.092 0.000 1.047 140 K CB 0.303 32.747 32.500 -0.095 0.000 0.821 140 K HN 0.123 nan 8.250 nan 0.000 0.513 141 M N 0.241 119.760 119.600 -0.135 0.000 2.242 141 M HA 0.151 4.624 4.480 -0.013 0.000 0.344 141 M C 1.314 177.570 176.300 -0.072 0.000 1.140 141 M CA -0.249 54.968 55.300 -0.139 0.000 1.160 141 M CB 1.231 33.695 32.600 -0.228 0.000 1.491 141 M HN 0.108 nan 8.290 nan 0.000 0.459 142 A N 2.901 125.704 122.820 -0.028 0.000 1.933 142 A HA 0.068 4.380 4.320 -0.013 0.000 0.218 142 A C 0.394 177.965 177.584 -0.022 0.000 1.175 142 A CA 1.350 53.422 52.037 0.058 0.000 0.628 142 A CB -0.387 18.721 19.000 0.181 0.000 0.814 142 A HN 0.669 nan 8.150 nan 0.000 0.444 143 L N -5.854 115.288 121.223 -0.135 0.000 2.518 143 L HA 0.844 5.176 4.340 -0.013 0.000 0.257 143 L C -0.347 176.414 176.870 -0.183 0.000 0.980 143 L CA -1.282 53.450 54.840 -0.178 0.000 0.837 143 L CB 0.842 42.658 42.059 -0.406 0.000 1.410 143 L HN 0.166 nan 8.230 nan 0.000 0.410 144 A N 1.227 123.972 122.820 -0.125 0.000 2.371 144 A HA 0.790 5.102 4.320 -0.013 0.000 0.257 144 A C -2.289 175.256 177.584 -0.064 0.000 1.089 144 A CA -1.208 50.731 52.037 -0.165 0.000 0.794 144 A CB -0.664 18.296 19.000 -0.067 0.000 1.029 144 A HN 0.709 nan 8.150 nan 0.000 0.488 145 P HA 0.090 nan 4.420 nan 0.000 0.262 145 P C 0.245 177.734 177.300 0.314 0.000 1.182 145 P CA -0.147 62.930 63.100 -0.039 0.000 0.761 145 P CB 0.427 32.167 31.700 0.067 0.000 0.795 146 C N 1.572 121.057 119.300 0.308 0.000 2.602 146 C HA -0.015 4.438 4.460 -0.013 0.000 0.282 146 C C 1.102 176.315 174.990 0.371 0.000 1.313 146 C CA 0.484 59.699 59.018 0.328 0.000 1.699 146 C CB -1.659 26.291 27.740 0.350 0.000 2.124 146 C HN 0.684 nan 8.230 nan 0.000 0.509 147 H N -0.329 119.052 119.070 0.520 0.000 2.914 147 H HA 0.591 5.139 4.556 -0.013 0.000 0.264 147 H C 0.449 176.154 175.328 0.628 0.000 1.433 147 H CA 0.222 56.533 56.048 0.438 0.000 1.342 147 H CB 0.170 30.149 29.762 0.362 0.000 1.582 147 H HN 0.263 nan 8.280 nan 0.000 0.525 148 A N 3.178 126.354 122.820 0.594 0.000 2.275 148 A HA 0.228 4.541 4.320 -0.013 0.000 0.212 148 A C -0.175 177.858 177.584 0.748 0.000 1.201 148 A CA -0.014 52.422 52.037 0.664 0.000 0.843 148 A CB -0.113 19.265 19.000 0.630 0.000 0.873 148 A HN 0.619 nan 8.150 nan 0.000 0.492 149 F N 0.104 120.346 119.950 0.487 0.000 2.651 149 F HA 0.489 5.008 4.527 -0.013 0.000 0.327 149 F C -1.883 174.140 175.800 0.372 0.000 1.133 149 F CA -1.834 56.380 58.000 0.358 0.000 1.076 149 F CB 0.900 40.012 39.000 0.187 0.000 1.315 149 F HN 0.150 nan 8.300 nan 0.000 0.499 150 F N 3.489 123.257 119.950 -0.305 0.000 2.599 150 F HA 0.746 5.266 4.527 -0.012 0.000 0.311 150 F C -1.543 173.998 175.800 -0.432 0.000 1.076 150 F CA -0.958 56.881 58.000 -0.268 0.000 0.937 150 F CB 1.815 40.699 39.000 -0.193 0.000 1.282 150 F HN 0.616 nan 8.300 nan 0.000 0.460 151 Q N 2.207 121.883 119.800 -0.208 0.000 2.347 151 Q HA 0.568 4.900 4.340 -0.013 0.000 0.271 151 Q C -2.180 173.684 176.000 -0.226 0.000 1.064 151 Q CA -0.635 55.043 55.803 -0.208 0.000 0.800 151 Q CB 2.250 30.967 28.738 -0.036 0.000 1.304 151 Q HN 0.739 nan 8.270 nan 0.000 0.438 152 F N 2.025 122.025 119.950 0.083 0.000 2.440 152 F HA 0.548 5.067 4.527 -0.013 0.000 0.328 152 F C -0.659 175.251 175.800 0.184 0.000 1.070 152 F CA -0.499 57.585 58.000 0.139 0.000 1.011 152 F CB 1.307 40.360 39.000 0.088 0.000 1.226 152 F HN 0.510 nan 8.300 nan 0.000 0.491 153 Y N 0.875 121.319 120.300 0.240 0.000 2.441 153 Y HA 0.664 5.206 4.550 -0.013 0.000 0.334 153 Y C -1.980 173.987 175.900 0.112 0.000 1.061 153 Y CA -1.010 57.167 58.100 0.129 0.000 1.032 153 Y CB 1.465 39.974 38.460 0.082 0.000 1.266 153 Y HN 0.346 nan 8.280 nan 0.000 0.441 154 V N 5.086 124.814 119.914 -0.310 0.000 2.495 154 V HA 0.961 5.073 4.120 -0.013 0.000 0.298 154 V C -0.743 175.095 176.094 -0.426 0.000 1.031 154 V CA -0.173 61.990 62.300 -0.229 0.000 0.871 154 V CB 1.307 33.052 31.823 -0.130 0.000 0.988 154 V HN 0.964 nan 8.190 nan 0.000 0.432 155 A N 2.950 125.660 122.820 -0.184 0.000 2.512 155 A HA 0.662 4.974 4.320 -0.013 0.000 0.294 155 A C -0.606 176.972 177.584 -0.009 0.000 1.054 155 A CA -0.532 51.435 52.037 -0.118 0.000 0.756 155 A CB 1.046 20.027 19.000 -0.031 0.000 1.293 155 A HN 0.800 nan 8.150 nan 0.000 0.395 156 D N 1.648 122.040 120.400 -0.015 0.000 2.697 156 D HA -0.158 4.474 4.640 -0.013 0.000 0.238 156 D C 1.203 177.507 176.300 0.006 0.000 1.152 156 D CA 2.763 56.766 54.000 0.004 0.000 0.666 156 D CB -1.202 39.612 40.800 0.024 0.000 1.037 156 D HN 2.197 nan 8.370 nan 0.000 0.423 157 G N 0.097 108.892 108.800 -0.008 0.000 2.337 157 G HA2 -0.382 3.570 3.960 -0.013 0.000 0.290 157 G HA3 -0.382 3.570 3.960 -0.013 0.000 0.290 157 G C 0.263 175.169 174.900 0.010 0.000 1.003 157 G CA 1.093 46.190 45.100 -0.004 0.000 0.825 157 G HN 0.508 nan 8.290 nan 0.000 0.509 158 K N -0.657 119.758 120.400 0.024 0.000 2.450 158 K HA 0.560 4.872 4.320 -0.013 0.000 0.257 158 K C -0.351 176.296 176.600 0.078 0.000 0.953 158 K CA -1.010 55.307 56.287 0.050 0.000 0.844 158 K CB 1.736 34.276 32.500 0.068 0.000 1.103 158 K HN 0.099 nan 8.250 nan 0.000 0.429 159 L N 2.156 123.427 121.223 0.080 0.000 2.305 159 L HA 0.370 4.702 4.340 -0.013 0.000 0.281 159 L C -0.654 176.340 176.870 0.206 0.000 1.085 159 L CA 0.674 55.596 54.840 0.137 0.000 0.813 159 L CB 1.298 43.418 42.059 0.101 0.000 1.157 159 L HN 0.517 nan 8.230 nan 0.000 0.436 160 S N 2.984 118.864 115.700 0.299 0.000 2.671 160 S HA 0.759 5.221 4.470 -0.013 0.000 0.299 160 S C -1.514 173.272 174.600 0.310 0.000 1.116 160 S CA -0.590 57.781 58.200 0.285 0.000 0.912 160 S CB 1.734 65.083 63.200 0.248 0.000 1.130 160 S HN 0.858 nan 8.310 nan 0.000 0.501 161 C N 1.736 121.172 119.300 0.227 0.000 3.006 161 C HA 0.665 5.117 4.460 -0.013 0.000 0.359 161 C C -1.509 173.527 174.990 0.077 0.000 1.103 161 C CA -0.326 58.751 59.018 0.098 0.000 1.286 161 C CB 0.981 28.770 27.740 0.082 0.000 1.694 161 C HN 0.986 nan 8.230 nan 0.000 0.511 162 Q N 4.623 124.404 119.800 -0.031 0.000 2.333 162 Q HA 0.700 5.032 4.340 -0.013 0.000 0.267 162 Q C -1.718 174.268 176.000 -0.023 0.000 1.012 162 Q CA -0.582 55.168 55.803 -0.089 0.000 0.824 162 Q CB 1.691 30.380 28.738 -0.082 0.000 1.290 162 Q HN 0.893 nan 8.270 nan 0.000 0.449 163 L N 4.920 126.071 121.223 -0.119 0.000 2.329 163 L HA 0.486 4.818 4.340 -0.013 0.000 0.279 163 L C -1.748 175.037 176.870 -0.141 0.000 1.014 163 L CA -0.889 53.907 54.840 -0.073 0.000 0.814 163 L CB 1.319 43.262 42.059 -0.194 0.000 1.257 163 L HN 0.854 nan 8.230 nan 0.000 0.424 164 Y N 4.222 124.497 120.300 -0.043 0.000 2.342 164 Y HA 0.302 4.845 4.550 -0.012 0.000 0.338 164 Y C -0.258 175.581 175.900 -0.103 0.000 0.965 164 Y CA -0.300 57.706 58.100 -0.156 0.000 1.159 164 Y CB 1.167 39.574 38.460 -0.088 0.000 1.157 164 Y HN 0.606 nan 8.280 nan 0.000 0.486 165 Q N 6.667 126.048 119.800 -0.698 0.000 2.394 165 Q HA 0.263 4.595 4.340 -0.013 0.000 0.259 165 Q C 0.828 176.568 176.000 -0.432 0.000 1.021 165 Q CA -0.670 54.955 55.803 -0.297 0.000 0.805 165 Q CB 0.790 29.470 28.738 -0.097 0.000 1.226 165 Q HN 0.955 nan 8.270 nan 0.000 0.476 166 R N 1.333 121.769 120.500 -0.107 0.000 2.120 166 R HA 0.041 4.374 4.340 -0.013 0.000 0.234 166 R C 0.247 176.604 176.300 0.096 0.000 1.123 166 R CA 0.970 57.087 56.100 0.029 0.000 0.975 166 R CB 0.187 30.578 30.300 0.151 0.000 0.866 166 R HN 0.299 nan 8.270 nan 0.000 0.446 167 S N -0.905 114.885 115.700 0.150 0.000 2.571 167 S HA 0.513 4.975 4.470 -0.013 0.000 0.284 167 S C -1.740 172.971 174.600 0.185 0.000 1.128 167 S CA -0.784 57.544 58.200 0.214 0.000 0.970 167 S CB 1.859 65.229 63.200 0.282 0.000 1.039 167 S HN 0.373 nan 8.310 nan 0.000 0.485 168 C N 3.699 123.010 119.300 0.019 0.000 2.686 168 C HA 0.661 5.113 4.460 -0.013 0.000 0.318 168 C C -1.437 173.178 174.990 -0.625 0.000 1.160 168 C CA -0.605 58.356 59.018 -0.095 0.000 1.396 168 C CB 1.288 29.129 27.740 0.169 0.000 1.924 168 C HN 0.952 nan 8.230 nan 0.000 0.471 169 D N 3.905 124.183 120.400 -0.203 0.000 2.467 169 D HA 0.288 4.920 4.640 -0.013 0.000 0.220 169 D C 1.036 177.357 176.300 0.036 0.000 1.103 169 D CA -0.191 53.765 54.000 -0.073 0.000 0.886 169 D CB 1.324 42.289 40.800 0.276 0.000 1.025 169 D HN 0.388 nan 8.370 nan 0.000 0.514 170 V N 4.202 124.098 119.914 -0.030 0.000 2.282 170 V HA -0.232 3.880 4.120 -0.013 0.000 0.249 170 V C 2.048 178.243 176.094 0.170 0.000 1.057 170 V CA 1.535 63.835 62.300 0.000 0.000 1.032 170 V CB -0.826 30.915 31.823 -0.137 0.000 0.645 170 V HN 0.531 nan 8.190 nan 0.000 0.447 171 F N -0.262 119.763 119.950 0.125 0.000 2.014 171 F HA -0.166 4.352 4.527 -0.015 0.000 0.295 171 F C 2.142 178.035 175.800 0.156 0.000 1.145 171 F CA 1.853 59.951 58.000 0.164 0.000 1.178 171 F CB -0.355 38.718 39.000 0.123 0.000 0.972 171 F HN 0.003 nan 8.300 nan 0.000 0.476 172 L N 0.178 121.610 121.223 0.347 0.000 1.988 172 L HA -0.016 4.316 4.340 -0.013 0.000 0.207 172 L C 2.585 179.520 176.870 0.109 0.000 1.071 172 L CA 2.294 57.261 54.840 0.212 0.000 0.744 172 L CB -1.766 40.477 42.059 0.308 0.000 0.893 172 L HN 0.330 nan 8.230 nan 0.000 0.433 173 G N -1.898 106.989 108.800 0.146 0.000 2.437 173 G HA2 -0.112 3.840 3.960 -0.013 0.000 0.212 173 G HA3 -0.112 3.840 3.960 -0.013 0.000 0.212 173 G C 1.542 176.522 174.900 0.132 0.000 1.174 173 G CA 0.451 45.626 45.100 0.125 0.000 0.811 173 G HN 0.257 nan 8.290 nan 0.000 0.537 174 L N 2.072 123.352 121.223 0.096 0.000 1.997 174 L HA -0.115 4.217 4.340 -0.013 0.000 0.227 174 L C 0.147 176.975 176.870 -0.070 0.000 1.087 174 L CA 2.580 57.423 54.840 0.005 0.000 0.797 174 L CB -1.287 40.765 42.059 -0.010 0.000 0.902 174 L HN 0.122 nan 8.230 nan 0.000 0.441 175 P HA -0.257 nan 4.420 nan 0.000 0.216 175 P C 1.828 179.041 177.300 -0.145 0.000 1.157 175 P CA 1.792 64.704 63.100 -0.314 0.000 0.880 175 P CB -0.297 31.186 31.700 -0.361 0.000 0.791 176 F N 0.243 120.100 119.950 -0.154 0.000 2.134 176 F HA -0.165 4.354 4.527 -0.013 0.000 0.299 176 F C 1.813 177.575 175.800 -0.064 0.000 1.097 176 F CA 1.686 59.632 58.000 -0.089 0.000 1.264 176 F CB -0.927 38.059 39.000 -0.024 0.000 1.001 176 F HN -0.117 nan 8.300 nan 0.000 0.479 177 N N 0.142 119.001 118.700 0.265 0.000 2.188 177 N HA -0.134 4.598 4.740 -0.013 0.000 0.184 177 N C 1.958 177.543 175.510 0.125 0.000 1.018 177 N CA 1.406 54.596 53.050 0.234 0.000 0.858 177 N CB -0.100 38.563 38.487 0.294 0.000 0.989 177 N HN 0.261 nan 8.380 nan 0.000 0.426 178 I N 1.067 121.618 120.570 -0.032 0.000 2.142 178 I HA -0.268 3.895 4.170 -0.013 0.000 0.240 178 I C 2.472 178.343 176.117 -0.409 0.000 1.078 178 I CA 1.040 62.235 61.300 -0.176 0.000 1.343 178 I CB -0.509 37.259 38.000 -0.386 0.000 1.046 178 I HN 0.172 nan 8.210 nan 0.000 0.405 179 A N -0.011 122.552 122.820 -0.428 0.000 1.940 179 A HA -0.254 4.058 4.320 -0.013 0.000 0.219 179 A C 2.503 179.900 177.584 -0.312 0.000 1.176 179 A CA 2.263 54.023 52.037 -0.463 0.000 0.631 179 A CB -0.797 18.004 19.000 -0.331 0.000 0.814 179 A HN 0.458 nan 8.150 nan 0.000 0.446 180 S N -1.534 113.987 115.700 -0.298 0.000 2.353 180 S HA -0.204 4.258 4.470 -0.013 0.000 0.222 180 S C 1.930 176.303 174.600 -0.379 0.000 1.035 180 S CA 1.761 59.782 58.200 -0.299 0.000 1.025 180 S CB -0.577 62.502 63.200 -0.202 0.000 0.902 180 S HN 0.599 nan 8.310 nan 0.000 0.440 181 Y N 1.561 121.639 120.300 -0.369 0.000 2.293 181 Y HA 0.140 4.682 4.550 -0.014 0.000 0.291 181 Y C 2.750 178.320 175.900 -0.549 0.000 1.137 181 Y CA 0.824 58.632 58.100 -0.487 0.000 1.202 181 Y CB -0.692 37.393 38.460 -0.625 0.000 0.990 181 Y HN 0.401 nan 8.280 nan 0.000 0.537 182 A N -0.481 122.009 122.820 -0.550 0.000 1.972 182 A HA -0.158 4.154 4.320 -0.013 0.000 0.219 182 A C 2.115 179.729 177.584 0.050 0.000 1.169 182 A CA 1.360 53.194 52.037 -0.338 0.000 0.635 182 A CB -0.884 17.804 19.000 -0.520 0.000 0.810 182 A HN 0.397 nan 8.150 nan 0.000 0.446 183 L N -0.352 120.863 121.223 -0.014 0.000 2.027 183 L HA -0.082 4.250 4.340 -0.013 0.000 0.206 183 L C 2.266 179.110 176.870 -0.044 0.000 1.074 183 L CA 1.535 56.361 54.840 -0.024 0.000 0.745 183 L CB -0.598 41.317 42.059 -0.240 0.000 0.898 183 L HN 0.437 nan 8.230 nan 0.000 0.433 184 L N -0.908 120.253 121.223 -0.104 0.000 2.013 184 L HA -0.227 4.105 4.340 -0.013 0.000 0.212 184 L C 2.676 179.585 176.870 0.064 0.000 1.073 184 L CA 2.229 57.042 54.840 -0.044 0.000 0.753 184 L CB -0.428 41.587 42.059 -0.073 0.000 0.890 184 L HN 0.388 nan 8.230 nan 0.000 0.432 185 V N -1.444 118.542 119.914 0.120 0.000 2.407 185 V HA -0.296 3.817 4.120 -0.013 0.000 0.248 185 V C 2.391 178.529 176.094 0.073 0.000 1.055 185 V CA 1.639 64.042 62.300 0.172 0.000 1.049 185 V CB -0.745 31.202 31.823 0.206 0.000 0.662 185 V HN 0.502 nan 8.190 nan 0.000 0.455 186 H N 0.431 119.530 119.070 0.048 0.000 2.319 186 H HA -0.144 4.405 4.556 -0.013 0.000 0.299 186 H C 2.386 177.727 175.328 0.020 0.000 1.092 186 H CA 2.527 58.607 56.048 0.053 0.000 1.302 186 H CB -0.226 29.580 29.762 0.073 0.000 1.373 186 H HN 0.499 nan 8.280 nan 0.000 0.497 187 M N -0.415 119.227 119.600 0.070 0.000 2.067 187 M HA -0.182 4.291 4.480 -0.013 0.000 0.260 187 M C 2.567 178.847 176.300 -0.033 0.000 1.069 187 M CA 1.429 56.670 55.300 -0.098 0.000 1.117 187 M CB -0.493 31.831 32.600 -0.461 0.000 1.334 187 M HN 0.098 nan 8.290 nan 0.000 0.407 188 M N 1.377 120.942 119.600 -0.058 0.000 2.088 188 M HA -0.179 4.293 4.480 -0.013 0.000 0.256 188 M C 2.420 178.674 176.300 -0.077 0.000 1.071 188 M CA 2.417 57.651 55.300 -0.111 0.000 1.097 188 M CB -0.738 31.762 32.600 -0.168 0.000 1.315 188 M HN 0.358 nan 8.290 nan 0.000 0.406 189 A N -1.251 121.547 122.820 -0.035 0.000 1.902 189 A HA -0.256 4.056 4.320 -0.013 0.000 0.217 189 A C 2.121 179.709 177.584 0.006 0.000 1.181 189 A CA 1.991 54.014 52.037 -0.022 0.000 0.623 189 A CB -0.938 18.047 19.000 -0.025 0.000 0.818 189 A HN 0.701 nan 8.150 nan 0.000 0.443 190 Q N -0.868 118.959 119.800 0.046 0.000 2.061 190 Q HA -0.241 4.092 4.340 -0.013 0.000 0.204 190 Q C 2.062 178.091 176.000 0.049 0.000 0.984 190 Q CA 1.727 57.573 55.803 0.071 0.000 0.846 190 Q CB -0.163 28.662 28.738 0.145 0.000 0.902 190 Q HN 0.656 nan 8.270 nan 0.000 0.421 191 Q N -1.005 118.826 119.800 0.052 0.000 2.364 191 Q HA -0.109 4.223 4.340 -0.013 0.000 0.209 191 Q C 1.561 177.547 176.000 -0.022 0.000 0.977 191 Q CA 0.901 56.715 55.803 0.019 0.000 0.885 191 Q CB 0.166 28.913 28.738 0.015 0.000 0.941 191 Q HN 0.471 nan 8.270 nan 0.000 0.464 192 C N 0.217 119.498 119.300 -0.032 0.000 3.183 192 C HA 0.129 4.581 4.460 -0.013 0.000 0.285 192 C C 0.037 175.010 174.990 -0.029 0.000 1.313 192 C CA -0.673 58.319 59.018 -0.044 0.000 1.711 192 C CB -0.086 27.612 27.740 -0.070 0.000 2.135 192 C HN 0.431 nan 8.230 nan 0.000 0.651 193 D N 1.313 121.704 120.400 -0.015 0.000 2.760 193 D HA -0.133 4.499 4.640 -0.013 0.000 0.244 193 D C -0.541 175.753 176.300 -0.010 0.000 1.123 193 D CA 0.870 54.865 54.000 -0.009 0.000 0.719 193 D CB -0.903 39.890 40.800 -0.012 0.000 1.045 193 D HN 0.460 nan 8.370 nan 0.000 0.426 194 L N -0.053 121.165 121.223 -0.008 0.000 2.350 194 L HA 0.442 4.774 4.340 -0.013 0.000 0.260 194 L C 0.601 177.471 176.870 -0.000 0.000 1.015 194 L CA -0.822 54.014 54.840 -0.007 0.000 0.821 194 L CB 2.343 44.394 42.059 -0.013 0.000 1.370 194 L HN -0.132 nan 8.230 nan 0.000 0.416 195 E N 0.026 120.229 120.200 0.005 0.000 2.250 195 E HA 0.405 4.747 4.350 -0.013 0.000 0.269 195 E C -0.959 175.639 176.600 -0.004 0.000 1.018 195 E CA -0.777 55.627 56.400 0.005 0.000 0.873 195 E CB 2.077 31.788 29.700 0.017 0.000 1.134 195 E HN 0.387 nan 8.360 nan 0.000 0.403 196 V N 0.749 120.639 119.914 -0.039 0.000 2.637 196 V HA 0.489 4.602 4.120 -0.013 0.000 0.296 196 V C 0.534 176.636 176.094 0.013 0.000 1.046 196 V CA 0.172 62.432 62.300 -0.066 0.000 1.066 196 V CB 0.933 32.607 31.823 -0.247 0.000 0.968 196 V HN 0.756 nan 8.190 nan 0.000 0.483 197 G N 3.175 112.012 108.800 0.062 0.000 3.434 197 G HA2 0.375 4.327 3.960 -0.013 0.000 0.192 197 G HA3 0.375 4.327 3.960 -0.013 0.000 0.192 197 G C -0.512 174.460 174.900 0.120 0.000 1.704 197 G CA -0.282 44.878 45.100 0.100 0.000 0.936 197 G HN 0.722 nan 8.290 nan 0.000 0.623 198 D N -0.734 119.753 120.400 0.146 0.000 2.326 198 D HA 0.518 5.150 4.640 -0.013 0.000 0.251 198 D C -1.443 175.015 176.300 0.264 0.000 1.023 198 D CA -0.213 53.889 54.000 0.170 0.000 0.966 198 D CB 2.258 43.116 40.800 0.097 0.000 1.156 198 D HN 0.049 nan 8.370 nan 0.000 0.494 199 F N 1.309 121.351 119.950 0.153 0.000 2.460 199 F HA 0.403 4.922 4.527 -0.014 0.000 0.341 199 F C -1.317 174.620 175.800 0.230 0.000 1.130 199 F CA -0.811 57.291 58.000 0.170 0.000 0.962 199 F CB 0.976 40.075 39.000 0.166 0.000 1.171 199 F HN -0.031 nan 8.300 nan 0.000 0.436 200 V N 6.321 125.973 119.914 -0.436 0.000 2.435 200 V HA 0.224 4.336 4.120 -0.013 0.000 0.290 200 V C -1.170 174.503 176.094 -0.702 0.000 1.030 200 V CA -0.731 61.314 62.300 -0.424 0.000 0.881 200 V CB 1.407 33.084 31.823 -0.243 0.000 0.983 200 V HN 0.834 nan 8.190 nan 0.000 0.445 201 W N 4.212 125.147 121.300 -0.609 0.000 2.417 201 W HA 0.660 5.314 4.660 -0.010 0.000 0.315 201 W C -0.286 176.089 176.519 -0.241 0.000 1.045 201 W CA -0.127 56.958 57.345 -0.434 0.000 1.221 201 W CB 1.668 31.040 29.460 -0.147 0.000 1.309 201 W HN 0.541 nan 8.180 nan 0.000 0.453 202 T N 5.035 118.938 114.554 -1.085 0.000 2.812 202 T HA 0.611 4.953 4.350 -0.013 0.000 0.282 202 T C -0.066 173.641 174.700 -1.655 0.000 0.990 202 T CA -0.492 60.991 62.100 -1.029 0.000 0.960 202 T CB 1.290 69.837 68.868 -0.535 0.000 0.948 202 T HN 0.575 nan 8.240 nan 0.000 0.438 203 G N 0.985 108.889 108.800 -1.492 0.000 2.432 203 G HA2 0.644 4.596 3.960 -0.013 0.000 0.331 203 G HA3 0.644 4.596 3.960 -0.013 0.000 0.331 203 G C 0.449 174.920 174.900 -0.715 0.000 1.170 203 G CA -0.528 43.887 45.100 -1.142 0.000 0.943 203 G HN 0.793 nan 8.290 nan 0.000 0.483 204 G N -0.544 107.937 108.800 -0.532 0.000 2.756 204 G HA2 0.178 4.130 3.960 -0.013 0.000 0.203 204 G HA3 0.178 4.130 3.960 -0.013 0.000 0.203 204 G C -0.109 174.815 174.900 0.039 0.000 2.015 204 G CA 0.018 44.913 45.100 -0.342 0.000 0.835 204 G HN 0.551 nan 8.290 nan 0.000 0.648 205 D N 1.712 122.317 120.400 0.342 0.000 2.367 205 D HA 0.253 4.885 4.640 -0.013 0.000 0.255 205 D C -0.450 176.009 176.300 0.265 0.000 1.300 205 D CA 0.239 54.473 54.000 0.389 0.000 0.959 205 D CB -0.025 40.986 40.800 0.352 0.000 1.064 205 D HN -0.022 nan 8.370 nan 0.000 0.509 206 T N 5.608 120.275 114.554 0.188 0.000 2.756 206 T HA 0.319 4.661 4.350 -0.013 0.000 0.290 206 T C -0.001 174.708 174.700 0.016 0.000 0.985 206 T CA -0.704 61.423 62.100 0.045 0.000 0.955 206 T CB 0.845 69.773 68.868 0.102 0.000 0.930 206 T HN 0.436 nan 8.240 nan 0.000 0.451 207 H N 1.734 120.797 119.070 -0.010 0.000 2.977 207 H HA 0.688 5.236 4.556 -0.013 0.000 0.350 207 H C -1.704 173.547 175.328 -0.128 0.000 1.238 207 H CA -1.325 54.669 56.048 -0.090 0.000 1.124 207 H CB 1.286 30.959 29.762 -0.148 0.000 1.866 207 H HN 0.347 nan 8.280 nan 0.000 0.550 208 L N 1.597 122.841 121.223 0.035 0.000 2.362 208 L HA 0.319 4.652 4.340 -0.013 0.000 0.271 208 L C -1.106 175.731 176.870 -0.054 0.000 1.002 208 L CA -1.060 53.794 54.840 0.024 0.000 0.818 208 L CB 1.941 44.014 42.059 0.024 0.000 1.298 208 L HN 0.517 nan 8.230 nan 0.000 0.420 209 Y N 0.543 120.859 120.300 0.027 0.000 2.299 209 Y HA 0.009 4.551 4.550 -0.014 0.000 0.326 209 Y C 1.660 177.453 175.900 -0.177 0.000 1.164 209 Y CA -0.045 57.956 58.100 -0.165 0.000 1.234 209 Y CB 1.671 39.843 38.460 -0.481 0.000 1.219 209 Y HN 0.704 nan 8.280 nan 0.000 0.497 210 S N 0.654 116.388 115.700 0.056 0.000 2.402 210 S HA -0.240 4.222 4.470 -0.013 0.000 0.233 210 S C 1.069 175.661 174.600 -0.013 0.000 1.030 210 S CA 1.525 59.732 58.200 0.012 0.000 1.003 210 S CB -0.420 62.790 63.200 0.016 0.000 0.813 210 S HN 0.827 nan 8.310 nan 0.000 0.477 211 N N 0.765 119.424 118.700 -0.068 0.000 2.362 211 N HA -0.008 4.725 4.740 -0.013 0.000 0.211 211 N C 0.063 175.618 175.510 0.076 0.000 1.170 211 N CA 0.052 53.078 53.050 -0.039 0.000 0.828 211 N CB -0.749 37.700 38.487 -0.064 0.000 1.034 211 N HN 0.700 nan 8.380 nan 0.000 0.475 212 H N -0.767 118.260 119.070 -0.072 0.000 2.767 212 H HA 0.286 4.835 4.556 -0.012 0.000 0.260 212 H C 1.045 176.220 175.328 -0.256 0.000 1.172 212 H CA -0.600 55.313 56.048 -0.225 0.000 1.048 212 H CB 0.719 30.344 29.762 -0.229 0.000 1.697 212 H HN -0.002 nan 8.280 nan 0.000 0.606 213 M N 0.646 120.218 119.600 -0.048 0.000 2.067 213 M HA -0.143 4.330 4.480 -0.013 0.000 0.260 213 M C 1.426 177.626 176.300 -0.168 0.000 1.069 213 M CA 1.414 56.632 55.300 -0.136 0.000 1.117 213 M CB -0.546 32.037 32.600 -0.028 0.000 1.334 213 M HN 0.365 nan 8.290 nan 0.000 0.407 214 D N 0.473 120.866 120.400 -0.012 0.000 2.097 214 D HA -0.174 4.459 4.640 -0.013 0.000 0.195 214 D C 2.066 178.362 176.300 -0.007 0.000 0.989 214 D CA 1.141 55.185 54.000 0.074 0.000 0.827 214 D CB -0.447 40.385 40.800 0.053 0.000 0.966 214 D HN 0.514 nan 8.370 nan 0.000 0.456 215 Q N 0.662 120.382 119.800 -0.133 0.000 2.226 215 Q HA -0.100 4.233 4.340 -0.013 0.000 0.204 215 Q C 1.966 177.911 176.000 -0.091 0.000 0.975 215 Q CA 1.060 56.752 55.803 -0.185 0.000 0.866 215 Q CB -0.966 27.445 28.738 -0.545 0.000 0.915 215 Q HN 0.207 nan 8.270 nan 0.000 0.440 216 T N 1.003 115.448 114.554 -0.182 0.000 2.698 216 T HA -0.115 4.227 4.350 -0.013 0.000 0.260 216 T C 1.553 176.218 174.700 -0.058 0.000 1.044 216 T CA 1.597 63.647 62.100 -0.083 0.000 1.149 216 T CB -0.412 68.333 68.868 -0.206 0.000 0.864 216 T HN 0.518 nan 8.240 nan 0.000 0.419 217 H N 0.802 119.888 119.070 0.026 0.000 2.319 217 H HA -0.034 4.513 4.556 -0.014 0.000 0.297 217 H C 2.362 177.707 175.328 0.029 0.000 1.097 217 H CA 1.286 57.346 56.048 0.021 0.000 1.285 217 H CB -0.236 29.532 29.762 0.011 0.000 1.368 217 H HN 0.060 nan 8.280 nan 0.000 0.495 218 L N 0.971 122.289 121.223 0.158 0.000 1.971 218 L HA -0.309 4.023 4.340 -0.013 0.000 0.215 218 L C 2.290 179.216 176.870 0.093 0.000 1.072 218 L CA 2.111 57.016 54.840 0.108 0.000 0.758 218 L CB -0.725 41.386 42.059 0.087 0.000 0.889 218 L HN 0.441 nan 8.230 nan 0.000 0.433 219 Q N -0.799 119.076 119.800 0.124 0.000 2.124 219 Q HA -0.239 4.094 4.340 -0.013 0.000 0.202 219 Q C 2.176 178.208 176.000 0.053 0.000 0.977 219 Q CA 1.310 57.176 55.803 0.105 0.000 0.850 219 Q CB -0.055 28.806 28.738 0.206 0.000 0.901 219 Q HN 0.423 nan 8.270 nan 0.000 0.429 220 L N 0.713 121.978 121.223 0.070 0.000 2.349 220 L HA -0.124 4.208 4.340 -0.013 0.000 0.220 220 L C 2.253 179.146 176.870 0.038 0.000 1.130 220 L CA 1.939 56.809 54.840 0.050 0.000 0.791 220 L CB -0.734 41.367 42.059 0.069 0.000 0.918 220 L HN 0.343 nan 8.230 nan 0.000 0.444 221 S N -2.084 113.639 115.700 0.038 0.000 2.558 221 S HA 0.082 4.544 4.470 -0.013 0.000 0.217 221 S C 1.153 175.749 174.600 -0.007 0.000 0.975 221 S CA -0.357 57.859 58.200 0.026 0.000 0.912 221 S CB 0.101 63.326 63.200 0.041 0.000 0.776 221 S HN 0.289 nan 8.310 nan 0.000 0.526 222 R N 1.120 121.580 120.500 -0.068 0.000 2.543 222 R HA 0.489 4.821 4.340 -0.013 0.000 0.268 222 R C -0.429 175.794 176.300 -0.128 0.000 1.067 222 R CA -0.437 55.547 56.100 -0.194 0.000 1.142 222 R CB 0.461 30.435 30.300 -0.544 0.000 1.110 222 R HN 0.258 nan 8.270 nan 0.000 0.549 223 E N 2.071 122.225 120.200 -0.076 0.000 2.176 223 E HA 0.275 4.617 4.350 -0.013 0.000 0.267 223 E C -2.363 174.311 176.600 0.124 0.000 0.893 223 E CA -2.255 54.175 56.400 0.050 0.000 0.761 223 E CB 1.730 31.490 29.700 0.100 0.000 1.133 223 E HN 0.293 nan 8.360 nan 0.000 0.409 224 P HA -0.016 nan 4.420 nan 0.000 0.265 224 P C -0.187 177.197 177.300 0.139 0.000 1.187 224 P CA 0.264 63.428 63.100 0.106 0.000 0.766 224 P CB 0.616 32.366 31.700 0.084 0.000 0.820 225 R N 3.224 123.814 120.500 0.151 0.000 2.720 225 R HA 0.509 4.841 4.340 -0.013 0.000 0.272 225 R C -2.299 174.064 176.300 0.104 0.000 0.991 225 R CA -2.377 53.791 56.100 0.113 0.000 1.010 225 R CB -0.639 29.709 30.300 0.081 0.000 1.141 225 R HN 0.296 nan 8.270 nan 0.000 0.494 226 P HA -0.006 nan 4.420 nan 0.000 0.264 226 P C -0.194 177.173 177.300 0.112 0.000 1.179 226 P CA 0.267 63.418 63.100 0.085 0.000 0.763 226 P CB 0.384 32.124 31.700 0.066 0.000 0.806 227 L N 4.862 126.148 121.223 0.105 0.000 2.426 227 L HA 0.259 4.591 4.340 -0.013 0.000 0.271 227 L C -1.489 175.453 176.870 0.120 0.000 1.169 227 L CA -1.756 53.152 54.840 0.114 0.000 0.836 227 L CB 0.106 42.220 42.059 0.091 0.000 1.112 227 L HN 0.322 nan 8.230 nan 0.000 0.465 228 P HA 0.178 nan 4.420 nan 0.000 0.286 228 P C -1.321 176.029 177.300 0.084 0.000 1.293 228 P CA -0.610 62.555 63.100 0.108 0.000 0.770 228 P CB 0.787 32.533 31.700 0.077 0.000 1.206 229 K N 0.106 120.518 120.400 0.020 0.000 2.426 229 K HA 0.447 4.759 4.320 -0.013 0.000 0.254 229 K C -1.071 175.453 176.600 -0.126 0.000 0.936 229 K CA -0.863 55.423 56.287 -0.002 0.000 0.801 229 K CB 0.917 33.426 32.500 0.015 0.000 1.139 229 K HN 0.270 nan 8.250 nan 0.000 0.424 230 L N 6.265 127.356 121.223 -0.220 0.000 2.349 230 L HA 0.451 4.783 4.340 -0.013 0.000 0.275 230 L C -0.751 175.984 176.870 -0.226 0.000 1.115 230 L CA -0.253 54.339 54.840 -0.413 0.000 0.820 230 L CB 0.925 42.532 42.059 -0.754 0.000 1.135 230 L HN 0.653 nan 8.230 nan 0.000 0.445 231 I N 6.332 126.791 120.570 -0.185 0.000 2.466 231 I HA 0.402 4.564 4.170 -0.013 0.000 0.289 231 I C -1.240 174.813 176.117 -0.106 0.000 1.026 231 I CA -0.631 60.604 61.300 -0.108 0.000 1.078 231 I CB 1.784 39.737 38.000 -0.078 0.000 1.249 231 I HN 0.516 nan 8.210 nan 0.000 0.429 232 I N 7.486 128.007 120.570 -0.083 0.000 2.297 232 I HA 0.270 4.432 4.170 -0.013 0.000 0.291 232 I C 0.996 177.030 176.117 -0.137 0.000 1.033 232 I CA -0.475 60.737 61.300 -0.145 0.000 1.253 232 I CB 1.114 39.084 38.000 -0.050 0.000 1.396 232 I HN 0.544 nan 8.210 nan 0.000 0.476 233 K N 5.590 125.879 120.400 -0.185 0.000 2.589 233 K HA 0.072 4.384 4.320 -0.013 0.000 0.192 233 K C 0.574 177.094 176.600 -0.134 0.000 1.029 233 K CA 0.272 56.477 56.287 -0.137 0.000 1.031 233 K CB 0.151 32.570 32.500 -0.134 0.000 0.821 233 K HN 0.536 nan 8.250 nan 0.000 0.502 234 R N 0.530 120.937 120.500 -0.155 0.000 2.765 234 R HA 0.127 4.459 4.340 -0.013 0.000 0.277 234 R C -2.052 174.145 176.300 -0.171 0.000 1.028 234 R CA -0.752 55.257 56.100 -0.153 0.000 0.860 234 R CB 1.139 31.333 30.300 -0.177 0.000 1.270 234 R HN -0.073 nan 8.270 nan 0.000 0.484 235 K N 3.432 123.733 120.400 -0.165 0.000 2.572 235 K HA 0.419 4.731 4.320 -0.013 0.000 0.244 235 K C -2.415 174.044 176.600 -0.236 0.000 0.965 235 K CA -1.629 54.552 56.287 -0.178 0.000 0.943 235 K CB 1.460 33.908 32.500 -0.087 0.000 1.154 235 K HN 0.336 nan 8.250 nan 0.000 0.447 236 P HA 0.023 nan 4.420 nan 0.000 0.271 236 P C 0.141 177.315 177.300 -0.210 0.000 1.244 236 P CA -0.294 62.588 63.100 -0.364 0.000 0.793 236 P CB 0.665 31.981 31.700 -0.640 0.000 0.984 237 E N -0.751 119.370 120.200 -0.131 0.000 2.427 237 E HA 0.004 4.346 4.350 -0.013 0.000 0.196 237 E C 0.252 176.822 176.600 -0.049 0.000 1.028 237 E CA 0.440 56.799 56.400 -0.068 0.000 0.864 237 E CB 0.264 29.944 29.700 -0.033 0.000 0.813 237 E HN 0.432 nan 8.360 nan 0.000 0.514 238 S N -1.348 114.312 115.700 -0.065 0.000 2.615 238 S HA 0.127 4.589 4.470 -0.013 0.000 0.269 238 S C 0.263 174.839 174.600 -0.039 0.000 1.161 238 S CA -0.785 57.386 58.200 -0.050 0.000 0.817 238 S CB 0.800 64.019 63.200 0.032 0.000 1.131 238 S HN 0.032 nan 8.310 nan 0.000 0.467 239 I N 0.983 121.448 120.570 -0.175 0.000 2.756 239 I HA 0.167 4.330 4.170 -0.013 0.000 0.262 239 I C 0.598 176.711 176.117 -0.006 0.000 1.225 239 I CA 1.343 62.594 61.300 -0.080 0.000 1.472 239 I CB -0.301 37.449 38.000 -0.416 0.000 1.094 239 I HN 0.638 nan 8.210 nan 0.000 0.454 240 F N -0.367 119.715 119.950 0.220 0.000 2.765 240 F HA 0.177 4.696 4.527 -0.013 0.000 0.302 240 F C 1.401 177.294 175.800 0.155 0.000 1.111 240 F CA -0.050 58.059 58.000 0.182 0.000 1.359 240 F CB -0.409 38.660 39.000 0.115 0.000 1.097 240 F HN 0.070 nan 8.300 nan 0.000 0.577 241 D N -1.122 119.419 120.400 0.235 0.000 2.424 241 D HA 0.020 4.652 4.640 -0.013 0.000 0.220 241 D C -0.162 176.143 176.300 0.009 0.000 1.150 241 D CA 0.102 54.159 54.000 0.095 0.000 0.831 241 D CB 0.098 40.899 40.800 0.002 0.000 0.981 241 D HN 0.154 nan 8.370 nan 0.000 0.500 242 Y N 1.231 121.595 120.300 0.106 0.000 2.397 242 Y HA 0.194 4.736 4.550 -0.013 0.000 0.335 242 Y C 1.270 177.257 175.900 0.145 0.000 1.213 242 Y CA 0.214 58.372 58.100 0.097 0.000 1.391 242 Y CB 0.839 39.422 38.460 0.205 0.000 1.293 242 Y HN -0.385 nan 8.280 nan 0.000 0.557 243 R N 1.738 122.374 120.500 0.226 0.000 2.832 243 R HA 0.204 4.537 4.340 -0.013 0.000 0.271 243 R C 0.492 176.979 176.300 0.312 0.000 0.996 243 R CA -0.855 55.392 56.100 0.245 0.000 0.977 243 R CB 0.945 31.327 30.300 0.138 0.000 1.168 243 R HN 0.742 nan 8.270 nan 0.000 0.482 244 F N 2.509 122.591 119.950 0.219 0.000 2.192 244 F HA -0.213 4.306 4.527 -0.014 0.000 0.301 244 F C 2.091 177.997 175.800 0.176 0.000 1.079 244 F CA 1.966 60.063 58.000 0.161 0.000 1.303 244 F CB 0.276 39.288 39.000 0.022 0.000 1.024 244 F HN 0.591 nan 8.300 nan 0.000 0.494 245 E N -0.866 119.423 120.200 0.149 0.000 2.435 245 E HA -0.140 4.202 4.350 -0.013 0.000 0.195 245 E C 1.049 177.566 176.600 -0.138 0.000 1.029 245 E CA 0.904 57.318 56.400 0.024 0.000 0.865 245 E CB -0.668 29.101 29.700 0.114 0.000 0.833 245 E HN 0.427 nan 8.360 nan 0.000 0.510 246 D N 0.575 120.809 120.400 -0.277 0.000 2.310 246 D HA -0.014 4.618 4.640 -0.013 0.000 0.212 246 D C -0.074 175.838 176.300 -0.645 0.000 0.965 246 D CA 0.595 54.301 54.000 -0.490 0.000 0.879 246 D CB -0.131 40.286 40.800 -0.638 0.000 0.921 246 D HN 0.161 nan 8.370 nan 0.000 0.510 247 F N 0.621 120.447 119.950 -0.207 0.000 2.397 247 F HA 0.424 4.943 4.527 -0.014 0.000 0.331 247 F C 0.691 176.315 175.800 -0.294 0.000 1.090 247 F CA -0.664 57.167 58.000 -0.283 0.000 1.065 247 F CB 1.466 40.229 39.000 -0.394 0.000 1.184 247 F HN -0.364 nan 8.300 nan 0.000 0.499 248 E N 2.260 122.401 120.200 -0.098 0.000 2.343 248 E HA 0.362 4.704 4.350 -0.013 0.000 0.286 248 E C -1.818 174.679 176.600 -0.172 0.000 0.915 248 E CA -0.646 55.677 56.400 -0.128 0.000 0.784 248 E CB 2.366 32.009 29.700 -0.095 0.000 1.251 248 E HN 0.554 nan 8.360 nan 0.000 0.407 249 I N 3.639 124.098 120.570 -0.186 0.000 2.331 249 I HA 0.181 4.343 4.170 -0.013 0.000 0.292 249 I C -0.291 175.771 176.117 -0.092 0.000 0.998 249 I CA 0.029 61.200 61.300 -0.215 0.000 1.267 249 I CB 1.222 39.036 38.000 -0.310 0.000 1.386 249 I HN 0.426 nan 8.210 nan 0.000 0.476 250 E N 5.999 126.156 120.200 -0.071 0.000 2.222 250 E HA 0.619 4.961 4.350 -0.013 0.000 0.267 250 E C 0.268 176.883 176.600 0.026 0.000 0.884 250 E CA -0.531 55.860 56.400 -0.014 0.000 0.764 250 E CB 1.502 31.188 29.700 -0.022 0.000 1.169 250 E HN 0.811 nan 8.360 nan 0.000 0.413 251 G N 2.613 111.443 108.800 0.051 0.000 2.132 251 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.228 251 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.228 251 G C -0.894 174.087 174.900 0.135 0.000 1.000 251 G CA 0.303 45.444 45.100 0.069 0.000 0.693 251 G HN 0.522 nan 8.290 nan 0.000 0.515 252 Y N 1.371 121.659 120.300 -0.019 0.000 2.404 252 Y HA 0.594 5.141 4.550 -0.005 0.000 0.344 252 Y C -0.367 175.519 175.900 -0.023 0.000 0.970 252 Y CA -1.798 56.291 58.100 -0.019 0.000 1.180 252 Y CB 1.558 40.000 38.460 -0.031 0.000 1.138 252 Y HN 0.062 nan 8.280 nan 0.000 0.510 253 D N 8.787 129.042 120.400 -0.242 0.000 2.607 253 D HA 0.286 4.918 4.640 -0.013 0.000 0.318 253 D C -2.871 173.199 176.300 -0.384 0.000 1.212 253 D CA -1.934 51.887 54.000 -0.298 0.000 0.861 253 D CB 0.773 41.491 40.800 -0.137 0.000 1.064 253 D HN 0.281 nan 8.370 nan 0.000 0.500 254 P HA 0.124 nan 4.420 nan 0.000 0.274 254 P C 0.256 177.438 177.300 -0.197 0.000 1.237 254 P CA -0.188 62.656 63.100 -0.428 0.000 0.793 254 P CB 1.189 32.482 31.700 -0.677 0.000 0.977 255 H N 0.215 119.205 119.070 -0.134 0.000 2.598 255 H HA 0.171 4.727 4.556 -0.000 0.000 0.371 255 H C -1.770 173.514 175.328 -0.074 0.000 1.468 255 H CA -1.115 54.888 56.048 -0.075 0.000 1.454 255 H CB -0.538 29.207 29.762 -0.027 0.000 1.579 255 H HN 0.310 nan 8.280 nan 0.000 0.611 256 P HA -0.017 nan 4.420 nan 0.000 0.269 256 P C 0.194 177.527 177.300 0.056 0.000 1.215 256 P CA -0.006 63.124 63.100 0.051 0.000 0.780 256 P CB 0.252 31.987 31.700 0.059 0.000 0.898 257 G N 1.681 110.506 108.800 0.042 0.000 2.664 257 G HA2 0.404 4.356 3.960 -0.013 0.000 0.242 257 G HA3 0.404 4.356 3.960 -0.013 0.000 0.242 257 G C -0.638 174.314 174.900 0.086 0.000 1.225 257 G CA -0.359 44.772 45.100 0.053 0.000 0.849 257 G HN 0.443 nan 8.290 nan 0.000 0.581 258 I N 0.726 121.369 120.570 0.121 0.000 2.512 258 I HA 0.244 4.406 4.170 -0.013 0.000 0.287 258 I C -0.502 175.743 176.117 0.214 0.000 1.069 258 I CA -1.013 60.398 61.300 0.185 0.000 1.056 258 I CB 2.288 40.486 38.000 0.331 0.000 1.229 258 I HN 0.176 nan 8.210 nan 0.000 0.429 259 K N 4.359 124.835 120.400 0.127 0.000 2.144 259 K HA 0.755 5.068 4.320 -0.013 0.000 0.270 259 K C -0.440 176.172 176.600 0.021 0.000 1.005 259 K CA -0.491 55.853 56.287 0.094 0.000 0.932 259 K CB 1.975 34.508 32.500 0.054 0.000 1.021 259 K HN 0.711 nan 8.250 nan 0.000 0.462 260 A N 4.503 127.317 122.820 -0.010 0.000 2.605 260 A HA 0.390 4.702 4.320 -0.013 0.000 0.293 260 A C -2.370 175.208 177.584 -0.010 0.000 1.216 260 A CA -1.415 50.495 52.037 -0.211 0.000 0.742 260 A CB 0.398 18.971 19.000 -0.711 0.000 1.170 260 A HN 0.395 nan 8.150 nan 0.000 0.443 261 P HA 0.388 nan 4.420 nan 0.000 0.271 261 P C 0.006 177.381 177.300 0.125 0.000 1.244 261 P CA 0.034 63.169 63.100 0.058 0.000 0.793 261 P CB 0.892 32.608 31.700 0.027 0.000 0.984 262 V N -3.543 116.387 119.914 0.027 0.000 3.001 262 V HA 0.897 5.009 4.120 -0.013 0.000 0.314 262 V C -0.190 175.843 176.094 -0.102 0.000 1.099 262 V CA -1.182 61.081 62.300 -0.061 0.000 0.989 262 V CB 1.159 32.934 31.823 -0.079 0.000 1.040 262 V HN 0.808 nan 8.190 nan 0.000 0.434 263 A N 2.737 125.459 122.820 -0.163 0.000 2.240 263 A HA 0.987 5.300 4.320 -0.013 0.000 0.292 263 A C -0.060 177.461 177.584 -0.105 0.000 1.121 263 A CA -0.116 51.849 52.037 -0.121 0.000 0.851 263 A CB 0.532 19.456 19.000 -0.127 0.000 1.167 263 A HN 1.766 nan 8.150 nan 0.000 0.503 264 I N 0.000 120.524 120.570 -0.077 0.000 2.984 264 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 264 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 264 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494