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 2fjf_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 I N 1.204 121.785 120.570 0.018 0.000 2.517 2 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 2 I C 0.868 176.994 176.117 0.015 0.000 1.106 2 I CA 0.175 61.487 61.300 0.020 0.000 1.402 2 I CB 0.704 38.716 38.000 0.020 0.000 1.399 2 I HN 0.279 nan 8.210 nan 0.000 0.535 3 Q N 6.966 126.780 119.800 0.024 0.000 2.256 3 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 3 Q C -1.036 174.982 176.000 0.030 0.000 0.916 3 Q CA -0.661 55.161 55.803 0.031 0.000 0.932 3 Q CB 1.291 30.050 28.738 0.036 0.000 1.207 3 Q HN 0.490 nan 8.270 nan 0.000 0.426 4 M N 2.910 122.529 119.600 0.032 0.000 2.181 4 M HA 0.344 4.824 4.480 -0.000 0.000 0.323 4 M C -0.921 175.414 176.300 0.059 0.000 1.004 4 M CA -0.432 54.884 55.300 0.027 0.000 0.941 4 M CB 1.499 34.090 32.600 -0.015 0.000 1.579 4 M HN 0.391 nan 8.290 nan 0.000 0.427 5 T N 3.213 117.808 114.554 0.069 0.000 2.809 5 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 5 T C -0.123 174.639 174.700 0.104 0.000 0.992 5 T CA -0.621 61.529 62.100 0.083 0.000 0.957 5 T CB 1.736 70.648 68.868 0.074 0.000 0.942 5 T HN 0.505 nan 8.240 nan 0.000 0.439 6 Q N 1.558 121.427 119.800 0.115 0.000 2.222 6 Q HA 0.703 5.043 4.340 -0.000 0.000 0.252 6 Q C -0.627 175.450 176.000 0.128 0.000 0.926 6 Q CA -0.740 55.153 55.803 0.151 0.000 0.899 6 Q CB 1.453 30.293 28.738 0.170 0.000 1.250 6 Q HN 0.662 nan 8.270 nan 0.000 0.441 7 S N 2.246 118.029 115.700 0.139 0.000 2.547 7 S HA 0.569 5.039 4.470 -0.000 0.000 0.281 7 S C -2.544 172.115 174.600 0.098 0.000 1.118 7 S CA -1.219 57.042 58.200 0.101 0.000 0.947 7 S CB 1.746 64.996 63.200 0.082 0.000 1.053 7 S HN 0.442 nan 8.310 nan 0.000 0.482 8 P HA 0.397 nan 4.420 nan 0.000 0.293 8 P C 0.171 177.518 177.300 0.078 0.000 1.304 8 P CA -0.655 62.487 63.100 0.069 0.000 0.767 8 P CB 0.601 32.335 31.700 0.057 0.000 1.247 9 S N -1.929 113.810 115.700 0.065 0.000 2.470 9 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 9 S C 1.000 175.638 174.600 0.064 0.000 1.006 9 S CA 0.449 58.686 58.200 0.061 0.000 0.934 9 S CB -0.174 63.056 63.200 0.051 0.000 0.778 9 S HN 0.535 nan 8.310 nan 0.000 0.517 10 S N 0.445 116.186 115.700 0.068 0.000 2.533 10 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 10 S C -1.822 172.831 174.600 0.088 0.000 1.143 10 S CA -0.929 57.319 58.200 0.082 0.000 0.891 10 S CB 1.238 64.477 63.200 0.066 0.000 1.105 10 S HN 0.347 nan 8.310 nan 0.000 0.468 11 L N 0.816 122.108 121.223 0.116 0.000 2.465 11 L HA 0.903 5.243 4.340 -0.000 0.000 0.257 11 L C -0.855 176.114 176.870 0.165 0.000 0.988 11 L CA -0.449 54.461 54.840 0.117 0.000 0.827 11 L CB 1.836 43.950 42.059 0.093 0.000 1.397 11 L HN 0.387 nan 8.230 nan 0.000 0.410 12 S N 0.933 116.733 115.700 0.167 0.000 2.454 12 S HA 0.979 5.449 4.470 -0.000 0.000 0.306 12 S C -0.421 174.292 174.600 0.189 0.000 1.100 12 S CA -0.055 58.276 58.200 0.219 0.000 1.087 12 S CB 1.464 64.825 63.200 0.269 0.000 1.019 12 S HN 1.130 nan 8.310 nan 0.000 0.480 13 A N 2.320 125.280 122.820 0.234 0.000 2.594 13 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 13 A C -0.574 177.162 177.584 0.253 0.000 1.105 13 A CA -0.770 51.381 52.037 0.190 0.000 0.694 13 A CB 1.324 20.402 19.000 0.129 0.000 1.291 13 A HN 0.632 nan 8.150 nan 0.000 0.410 14 S N -0.551 115.247 115.700 0.163 0.000 2.690 14 S HA 0.589 5.059 4.470 -0.000 0.000 0.291 14 S C 0.019 174.713 174.600 0.158 0.000 1.138 14 S CA -0.664 57.638 58.200 0.170 0.000 1.013 14 S CB 1.508 64.755 63.200 0.078 0.000 1.053 14 S HN 0.768 nan 8.310 nan 0.000 0.539 15 V N 1.824 121.843 119.914 0.175 0.000 2.599 15 V HA 0.401 4.521 4.120 -0.000 0.000 0.300 15 V C 1.460 177.565 176.094 0.018 0.000 1.034 15 V CA 1.691 64.042 62.300 0.084 0.000 1.115 15 V CB -0.067 31.819 31.823 0.104 0.000 0.934 15 V HN 1.308 nan 8.190 nan 0.000 0.485 16 G N 3.866 112.648 108.800 -0.031 0.000 2.232 16 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 16 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 16 G C -0.002 174.866 174.900 -0.054 0.000 0.996 16 G CA 0.010 45.085 45.100 -0.042 0.000 0.626 16 G HN 0.660 nan 8.290 nan 0.000 0.509 17 D N 0.441 120.812 120.400 -0.048 0.000 2.399 17 D HA 0.405 5.045 4.640 -0.000 0.000 0.241 17 D C 0.856 177.099 176.300 -0.095 0.000 1.133 17 D CA -0.024 53.945 54.000 -0.052 0.000 0.890 17 D CB 0.629 41.414 40.800 -0.024 0.000 1.201 17 D HN 0.447 nan 8.370 nan 0.000 0.432 18 R N 1.705 122.151 120.500 -0.089 0.000 2.196 18 R HA 0.369 4.709 4.340 -0.000 0.000 0.340 18 R C -0.954 175.278 176.300 -0.113 0.000 1.043 18 R CA -0.545 55.485 56.100 -0.116 0.000 0.883 18 R CB 0.447 30.689 30.300 -0.098 0.000 1.078 18 R HN 0.233 nan 8.270 nan 0.000 0.462 19 V N 4.357 124.178 119.914 -0.155 0.000 2.483 19 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 19 V C -0.664 175.323 176.094 -0.178 0.000 1.035 19 V CA -0.098 62.115 62.300 -0.144 0.000 0.896 19 V CB 1.857 33.592 31.823 -0.147 0.000 0.986 19 V HN 0.949 nan 8.190 nan 0.000 0.447 20 T N 4.972 119.444 114.554 -0.137 0.000 2.861 20 T HA 0.748 5.098 4.350 -0.000 0.000 0.287 20 T C -0.737 173.895 174.700 -0.114 0.000 1.003 20 T CA -0.576 61.432 62.100 -0.154 0.000 0.977 20 T CB 1.376 70.173 68.868 -0.119 0.000 0.996 20 T HN 0.654 nan 8.240 nan 0.000 0.448 21 I N 3.247 123.726 120.570 -0.152 0.000 2.465 21 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 21 I C 0.666 176.803 176.117 0.034 0.000 1.014 21 I CA -0.859 60.412 61.300 -0.047 0.000 1.093 21 I CB 2.473 40.429 38.000 -0.073 0.000 1.267 21 I HN 0.948 nan 8.210 nan 0.000 0.431 22 T N 1.581 116.226 114.554 0.152 0.000 2.936 22 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 22 T C -0.580 174.350 174.700 0.383 0.000 1.003 22 T CA -0.753 61.495 62.100 0.246 0.000 1.005 22 T CB 2.031 70.987 68.868 0.147 0.000 1.097 22 T HN 0.706 nan 8.240 nan 0.000 0.532 23 c N 1.368 120.203 118.600 0.392 0.000 2.811 23 c HA 0.797 5.367 4.570 -0.000 0.000 0.352 23 c C -1.022 173.227 174.090 0.265 0.000 1.098 23 c CA -0.679 55.828 56.329 0.296 0.000 1.295 23 c CB 0.991 43.624 42.510 0.206 0.000 1.758 23 c HN 1.215 nan 8.230 nan 0.000 0.488 24 R N 3.851 124.458 120.500 0.178 0.000 2.439 24 R HA 0.766 5.106 4.340 -0.000 0.000 0.310 24 R C -0.365 176.012 176.300 0.129 0.000 0.955 24 R CA 0.126 56.321 56.100 0.159 0.000 0.853 24 R CB 1.498 31.862 30.300 0.107 0.000 1.171 24 R HN 1.053 nan 8.270 nan 0.000 0.449 25 A N 2.354 125.269 122.820 0.159 0.000 2.304 25 A HA 0.304 4.623 4.320 -0.000 0.000 0.301 25 A C 0.918 178.548 177.584 0.078 0.000 1.132 25 A CA -0.036 52.062 52.037 0.102 0.000 0.819 25 A CB 0.967 20.042 19.000 0.124 0.000 1.094 25 A HN 0.994 nan 8.150 nan 0.000 0.492 26 S N 1.210 116.942 115.700 0.054 0.000 2.481 26 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 26 S C 0.612 175.238 174.600 0.044 0.000 0.996 26 S CA 1.077 59.305 58.200 0.046 0.000 0.942 26 S CB -0.190 63.033 63.200 0.038 0.000 0.768 26 S HN 0.757 nan 8.310 nan 0.000 0.520 27 Q N -0.035 119.794 119.800 0.050 0.000 2.553 27 Q HA 0.432 4.772 4.340 -0.000 0.000 0.293 27 Q C -1.915 174.114 176.000 0.047 0.000 1.038 27 Q CA -0.969 54.862 55.803 0.047 0.000 0.777 27 Q CB 1.254 30.025 28.738 0.054 0.000 1.487 27 Q HN 0.128 nan 8.270 nan 0.000 0.426 28 D N 0.653 121.069 120.400 0.026 0.000 2.450 28 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 28 D C 0.049 176.290 176.300 -0.099 0.000 1.162 28 D CA 0.509 54.501 54.000 -0.014 0.000 0.879 28 D CB 0.851 41.632 40.800 -0.031 0.000 1.163 28 D HN 0.308 nan 8.370 nan 0.000 0.472 29 V N 0.484 120.311 119.914 -0.144 0.000 2.991 29 V HA 0.327 4.447 4.120 -0.000 0.000 0.355 29 V C 0.832 176.584 176.094 -0.570 0.000 1.384 29 V CA 0.049 62.107 62.300 -0.403 0.000 1.171 29 V CB -0.319 31.426 31.823 -0.130 0.000 1.190 29 V HN 0.647 nan 8.190 nan 0.000 0.540 30 S N 2.378 117.808 115.700 -0.450 0.000 4.059 30 S HA -0.307 4.163 4.470 -0.000 0.000 0.624 30 S C 1.106 175.755 174.600 0.081 0.000 2.019 30 S CA 2.858 60.919 58.200 -0.231 0.000 4.197 30 S CB -1.562 61.427 63.200 -0.351 0.000 0.215 30 S HN 1.994 nan 8.310 nan 0.000 0.609 31 T N -0.468 114.153 114.554 0.112 0.000 3.266 31 T HA 0.729 5.079 4.350 -0.000 0.000 0.278 31 T C 0.001 174.785 174.700 0.140 0.000 1.010 31 T CA 0.596 62.847 62.100 0.251 0.000 0.909 31 T CB 0.586 69.594 68.868 0.234 0.000 1.122 31 T HN 1.322 nan 8.240 nan 0.000 0.536 32 A N 1.461 124.311 122.820 0.050 0.000 3.077 32 A HA 0.622 4.942 4.320 -0.000 0.000 0.255 32 A C -0.026 177.490 177.584 -0.114 0.000 1.728 32 A CA -0.364 51.707 52.037 0.056 0.000 1.383 32 A CB -0.604 18.528 19.000 0.220 0.000 1.097 32 A HN 0.452 nan 8.150 nan 0.000 0.634 33 V N 0.649 120.449 119.914 -0.191 0.000 2.638 33 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 33 V C 0.179 176.136 176.094 -0.229 0.000 1.052 33 V CA -0.323 61.739 62.300 -0.398 0.000 0.885 33 V CB 1.670 32.915 31.823 -0.963 0.000 0.999 33 V HN 0.797 nan 8.190 nan 0.000 0.424 34 A N 3.922 126.574 122.820 -0.280 0.000 2.355 34 A HA 0.915 5.235 4.320 -0.000 0.000 0.324 34 A C -1.696 175.642 177.584 -0.410 0.000 1.117 34 A CA -0.526 51.367 52.037 -0.239 0.000 0.785 34 A CB 1.063 19.913 19.000 -0.250 0.000 1.254 34 A HN 0.789 nan 8.150 nan 0.000 0.453 35 W N 0.290 121.448 121.300 -0.237 0.000 2.632 35 W HA 0.663 5.323 4.660 -0.000 0.000 0.328 35 W C -1.089 175.272 176.519 -0.263 0.000 1.044 35 W CA 0.128 57.423 57.345 -0.082 0.000 1.225 35 W CB 1.393 30.875 29.460 0.036 0.000 1.396 35 W HN 0.608 nan 8.180 nan 0.000 0.499 36 Y N 0.956 121.519 120.300 0.438 0.000 2.536 36 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 36 Y C -0.033 176.078 175.900 0.352 0.000 1.000 36 Y CA -1.393 56.900 58.100 0.322 0.000 1.051 36 Y CB 2.094 40.713 38.460 0.265 0.000 1.259 36 Y HN 0.303 nan 8.280 nan 0.000 0.468 37 Q N 2.354 122.358 119.800 0.340 0.000 2.309 37 Q HA 0.457 4.797 4.340 -0.000 0.000 0.264 37 Q C -1.605 174.440 176.000 0.075 0.000 1.008 37 Q CA -0.816 55.021 55.803 0.056 0.000 0.853 37 Q CB 2.185 30.903 28.738 -0.033 0.000 1.314 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 2.557 122.360 119.800 0.004 0.000 2.359 38 Q HA 0.431 4.771 4.340 -0.000 0.000 0.274 38 Q C -1.580 174.419 176.000 -0.001 0.000 1.074 38 Q CA -0.704 55.132 55.803 0.054 0.000 0.810 38 Q CB 1.911 30.748 28.738 0.166 0.000 1.342 38 Q HN 0.525 nan 8.270 nan 0.000 0.427 39 K N 2.954 123.363 120.400 0.016 0.000 2.267 39 K HA 0.517 4.837 4.320 -0.000 0.000 0.246 39 K C -2.617 174.001 176.600 0.030 0.000 0.954 39 K CA -2.064 54.237 56.287 0.023 0.000 0.824 39 K CB 1.554 34.072 32.500 0.031 0.000 1.167 39 K HN 0.447 nan 8.250 nan 0.000 0.431 40 P HA -0.083 nan 4.420 nan 0.000 0.261 40 P C 0.604 177.916 177.300 0.020 0.000 1.173 40 P CA 1.130 64.248 63.100 0.031 0.000 0.760 40 P CB 0.167 31.887 31.700 0.034 0.000 0.783 41 G N 1.202 110.009 108.800 0.012 0.000 2.148 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 41 G C 0.106 175.006 174.900 0.000 0.000 0.981 41 G CA 0.284 45.386 45.100 0.004 0.000 0.670 41 G HN 0.595 nan 8.290 nan 0.000 0.528 42 K N -0.370 120.030 120.400 0.000 0.000 2.443 42 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 42 K C 0.376 176.966 176.600 -0.016 0.000 0.972 42 K CA -0.050 56.236 56.287 -0.002 0.000 0.833 42 K CB 1.833 34.340 32.500 0.012 0.000 1.317 42 K HN 0.656 nan 8.250 nan 0.000 0.441 43 A N 2.439 125.247 122.820 -0.020 0.000 2.407 43 A HA 0.399 4.719 4.320 -0.000 0.000 0.248 43 A C -2.253 175.316 177.584 -0.024 0.000 1.082 43 A CA -0.945 51.066 52.037 -0.042 0.000 0.785 43 A CB -0.493 18.485 19.000 -0.037 0.000 1.020 43 A HN 0.433 nan 8.150 nan 0.000 0.489 44 P HA 0.168 nan 4.420 nan 0.000 0.268 44 P C -0.555 176.810 177.300 0.108 0.000 1.208 44 P CA 0.054 63.158 63.100 0.006 0.000 0.777 44 P CB 0.420 32.028 31.700 -0.153 0.000 0.875 45 K N 2.171 122.693 120.400 0.204 0.000 2.376 45 K HA 0.344 4.664 4.320 -0.000 0.000 0.257 45 K C -0.914 175.835 176.600 0.247 0.000 0.939 45 K CA -1.027 55.374 56.287 0.190 0.000 0.809 45 K CB 1.006 33.574 32.500 0.114 0.000 1.121 45 K HN 0.279 nan 8.250 nan 0.000 0.425 46 L N 5.553 126.869 121.223 0.155 0.000 2.455 46 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 46 L C 0.078 176.925 176.870 -0.039 0.000 1.174 46 L CA 0.695 55.458 54.840 -0.128 0.000 0.869 46 L CB 0.423 42.215 42.059 -0.445 0.000 1.130 46 L HN 0.808 nan 8.230 nan 0.000 0.474 47 L N 4.632 125.810 121.223 -0.075 0.000 2.541 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.187 47 L C -0.097 176.836 176.870 0.104 0.000 1.098 47 L CA -0.085 54.745 54.840 -0.017 0.000 0.846 47 L CB 0.061 42.056 42.059 -0.106 0.000 1.151 47 L HN 0.422 nan 8.230 nan 0.000 0.492 48 I N -0.646 119.997 120.570 0.121 0.000 2.608 48 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 48 I C -0.966 175.273 176.117 0.202 0.000 1.049 48 I CA -0.681 60.731 61.300 0.188 0.000 1.063 48 I CB 2.044 40.166 38.000 0.203 0.000 1.248 48 I HN 0.020 nan 8.210 nan 0.000 0.424 49 Y N 2.516 122.899 120.300 0.139 0.000 2.634 49 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 49 Y C 0.571 176.614 175.900 0.239 0.000 1.058 49 Y CA -1.766 56.393 58.100 0.098 0.000 1.081 49 Y CB 1.135 39.619 38.460 0.040 0.000 1.295 49 Y HN 0.564 nan 8.280 nan 0.000 0.487 50 S N 0.913 116.777 115.700 0.273 0.000 3.550 50 S HA -0.163 4.307 4.470 -0.000 0.000 0.372 50 S C 1.121 175.874 174.600 0.255 0.000 0.966 50 S CA 1.429 59.790 58.200 0.269 0.000 1.229 50 S CB -1.716 61.672 63.200 0.313 0.000 0.917 50 S HN 2.600 nan 8.310 nan 0.000 0.496 51 A N -0.437 122.493 122.820 0.183 0.000 2.068 51 A HA -0.353 3.967 4.320 -0.000 0.000 0.231 51 A C 1.817 179.486 177.584 0.142 0.000 0.430 51 A CA 2.735 54.916 52.037 0.241 0.000 1.105 51 A CB -2.646 16.569 19.000 0.358 0.000 1.437 51 A HN 2.246 nan 8.150 nan 0.000 0.706 52 S N -2.326 113.329 115.700 -0.074 0.000 2.632 52 S HA 0.597 5.067 4.470 -0.000 0.000 0.237 52 S C 0.100 174.390 174.600 -0.517 0.000 1.037 52 S CA 0.110 58.120 58.200 -0.317 0.000 1.009 52 S CB 0.036 62.963 63.200 -0.455 0.000 0.974 52 S HN 0.626 nan 8.310 nan 0.000 0.544 53 F N 2.201 121.981 119.950 -0.283 0.000 2.404 53 F HA 0.586 5.113 4.527 -0.000 0.000 0.345 53 F C -0.002 175.606 175.800 -0.320 0.000 1.110 53 F CA -1.290 56.456 58.000 -0.424 0.000 1.130 53 F CB 0.881 39.368 39.000 -0.855 0.000 1.129 53 F HN 0.044 nan 8.300 nan 0.000 0.500 54 L N 5.186 126.456 121.223 0.077 0.000 2.313 54 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 54 L C -0.627 176.450 176.870 0.344 0.000 1.092 54 L CA -0.358 54.584 54.840 0.170 0.000 0.831 54 L CB -0.215 41.918 42.059 0.124 0.000 1.159 54 L HN 0.503 nan 8.230 nan 0.000 0.442 55 Y N 4.020 124.480 120.300 0.266 0.000 2.397 55 Y HA 0.149 4.699 4.550 -0.000 0.000 0.335 55 Y C 0.947 176.935 175.900 0.146 0.000 1.213 55 Y CA -0.016 58.251 58.100 0.278 0.000 1.391 55 Y CB 0.747 39.320 38.460 0.188 0.000 1.293 55 Y HN 0.741 nan 8.280 nan 0.000 0.557 56 S N 3.559 118.929 115.700 -0.550 0.000 2.642 56 S HA 0.212 4.682 4.470 -0.000 0.000 0.308 56 S C 1.067 175.453 174.600 -0.358 0.000 1.255 56 S CA 1.464 59.384 58.200 -0.466 0.000 1.057 56 S CB -0.718 62.131 63.200 -0.584 0.000 0.785 56 S HN 1.438 nan 8.310 nan 0.000 0.500 57 G N 2.591 111.305 108.800 -0.144 0.000 2.184 57 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 57 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 57 G C 0.179 175.076 174.900 -0.005 0.000 0.975 57 G CA 0.202 45.262 45.100 -0.065 0.000 0.642 57 G HN 0.858 nan 8.290 nan 0.000 0.536 58 V N 2.422 122.344 119.914 0.013 0.000 2.530 58 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 58 V C -1.223 174.941 176.094 0.116 0.000 1.048 58 V CA -1.271 61.054 62.300 0.041 0.000 0.997 58 V CB 1.134 32.965 31.823 0.013 0.000 0.987 58 V HN 0.149 nan 8.190 nan 0.000 0.477 59 P HA 0.065 nan 4.420 nan 0.000 0.266 59 P C 0.797 178.256 177.300 0.264 0.000 1.195 59 P CA 0.050 63.289 63.100 0.232 0.000 0.768 59 P CB 0.482 32.359 31.700 0.295 0.000 0.838 60 S N 2.999 118.778 115.700 0.132 0.000 2.507 60 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 60 S C 1.521 176.143 174.600 0.036 0.000 0.988 60 S CA 0.315 58.567 58.200 0.086 0.000 0.944 60 S CB -0.696 62.528 63.200 0.040 0.000 0.762 60 S HN 0.557 nan 8.310 nan 0.000 0.526 61 R N 0.363 120.854 120.500 -0.015 0.000 2.193 61 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 61 R C -0.299 175.827 176.300 -0.290 0.000 1.110 61 R CA 0.525 56.516 56.100 -0.182 0.000 0.988 61 R CB -0.728 29.402 30.300 -0.282 0.000 0.871 61 R HN 0.407 nan 8.270 nan 0.000 0.458 62 F N 2.401 122.306 119.950 -0.075 0.000 2.467 62 F HA 0.199 4.726 4.527 -0.000 0.000 0.362 62 F C 0.668 176.404 175.800 -0.108 0.000 1.090 62 F CA -0.051 57.887 58.000 -0.104 0.000 1.202 62 F CB 1.262 40.230 39.000 -0.053 0.000 1.113 62 F HN 0.129 nan 8.300 nan 0.000 0.541 63 S N 1.643 117.337 115.700 -0.010 0.000 2.618 63 S HA 0.965 5.435 4.470 -0.000 0.000 0.277 63 S C -0.646 173.874 174.600 -0.134 0.000 1.138 63 S CA -0.727 57.434 58.200 -0.064 0.000 0.844 63 S CB 1.934 65.079 63.200 -0.093 0.000 1.127 63 S HN 0.925 nan 8.310 nan 0.000 0.474 64 G N 0.076 108.803 108.800 -0.121 0.000 2.659 64 G HA2 0.740 4.700 3.960 -0.000 0.000 0.296 64 G HA3 0.740 4.700 3.960 -0.000 0.000 0.296 64 G C -0.918 173.951 174.900 -0.052 0.000 1.369 64 G CA -0.360 44.674 45.100 -0.111 0.000 0.937 64 G HN 1.635 nan 8.290 nan 0.000 0.485 65 S N -1.004 114.710 115.700 0.023 0.000 2.625 65 S HA 0.969 5.439 4.470 -0.000 0.000 0.271 65 S C -0.114 174.541 174.600 0.091 0.000 1.161 65 S CA -0.032 58.179 58.200 0.018 0.000 0.820 65 S CB 1.725 64.896 63.200 -0.049 0.000 1.137 65 S HN 2.694 nan 8.310 nan 0.000 0.470 66 G N -0.283 108.498 108.800 -0.031 0.000 2.406 66 G HA2 0.440 4.400 3.960 -0.000 0.000 0.680 66 G HA3 0.440 4.400 3.960 -0.000 0.000 0.680 66 G C -0.729 173.967 174.900 -0.340 0.000 1.338 66 G CA -0.111 44.826 45.100 -0.273 0.000 0.941 66 G HN 1.924 nan 8.290 nan 0.000 0.633 67 S N -0.754 114.558 115.700 -0.647 0.000 2.547 67 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 67 S C 0.970 175.299 174.600 -0.451 0.000 1.150 67 S CA 1.321 59.305 58.200 -0.359 0.000 0.850 67 S CB 1.069 64.185 63.200 -0.139 0.000 1.118 67 S HN 3.016 nan 8.310 nan 0.000 0.461 68 G N 2.720 111.440 108.800 -0.133 0.000 3.487 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 68 G C 0.911 175.838 174.900 0.044 0.000 1.454 68 G CA 1.344 46.401 45.100 -0.071 0.000 1.039 68 G HN 2.013 nan 8.290 nan 0.000 0.624 69 T N -2.536 111.983 114.554 -0.058 0.000 2.975 69 T HA 0.416 4.766 4.350 -0.000 0.000 0.261 69 T C 0.011 174.743 174.700 0.053 0.000 0.984 69 T CA 1.034 63.192 62.100 0.096 0.000 0.911 69 T CB 0.811 69.707 68.868 0.048 0.000 1.127 69 T HN 0.435 nan 8.240 nan 0.000 0.514 70 D N 1.011 121.221 120.400 -0.316 0.000 2.408 70 D HA 0.595 5.235 4.640 -0.000 0.000 0.243 70 D C -1.369 174.600 176.300 -0.552 0.000 1.075 70 D CA -0.262 53.595 54.000 -0.238 0.000 0.832 70 D CB 1.472 42.179 40.800 -0.154 0.000 1.162 70 D HN 0.226 nan 8.370 nan 0.000 0.515 71 F N 0.115 120.140 119.950 0.125 0.000 2.588 71 F HA 0.464 4.991 4.527 -0.000 0.000 0.314 71 F C 0.411 176.397 175.800 0.310 0.000 1.069 71 F CA -0.595 57.537 58.000 0.219 0.000 0.931 71 F CB 2.433 41.588 39.000 0.259 0.000 1.260 71 F HN -0.097 nan 8.300 nan 0.000 0.465 72 T N 3.458 118.253 114.554 0.402 0.000 2.921 72 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 72 T C -1.480 173.063 174.700 -0.262 0.000 1.013 72 T CA -0.549 61.609 62.100 0.097 0.000 0.990 72 T CB 1.617 70.483 68.868 -0.004 0.000 1.023 72 T HN 0.445 nan 8.240 nan 0.000 0.447 73 L N 3.139 123.916 121.223 -0.743 0.000 2.296 73 L HA 0.629 4.969 4.340 -0.000 0.000 0.286 73 L C -0.605 175.952 176.870 -0.522 0.000 1.023 73 L CA -0.344 53.905 54.840 -0.985 0.000 0.812 73 L CB 1.492 42.549 42.059 -1.669 0.000 1.223 73 L HN 0.682 nan 8.230 nan 0.000 0.421 74 T N 5.718 120.046 114.554 -0.377 0.000 2.829 74 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 74 T C -0.159 174.350 174.700 -0.319 0.000 0.999 74 T CA -0.280 61.645 62.100 -0.292 0.000 0.983 74 T CB 1.692 70.434 68.868 -0.211 0.000 0.968 74 T HN 0.385 nan 8.240 nan 0.000 0.446 75 I N 2.936 123.288 120.570 -0.364 0.000 2.405 75 I HA 0.169 4.339 4.170 -0.000 0.000 0.280 75 I C 1.592 177.500 176.117 -0.348 0.000 1.027 75 I CA -0.509 60.500 61.300 -0.485 0.000 1.161 75 I CB 1.526 39.158 38.000 -0.614 0.000 1.300 75 I HN 0.786 nan 8.210 nan 0.000 0.463 76 S N 2.725 118.248 115.700 -0.295 0.000 2.383 76 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 76 S C 1.006 175.495 174.600 -0.184 0.000 1.030 76 S CA 0.731 58.810 58.200 -0.202 0.000 1.002 76 S CB 0.008 63.112 63.200 -0.160 0.000 0.829 76 S HN 0.555 nan 8.310 nan 0.000 0.467 77 S N 0.523 116.091 115.700 -0.221 0.000 2.496 77 S HA 0.468 4.938 4.470 -0.000 0.000 0.221 77 S C -0.851 173.618 174.600 -0.218 0.000 1.260 77 S CA -0.822 57.271 58.200 -0.178 0.000 1.181 77 S CB 0.348 63.471 63.200 -0.128 0.000 1.136 77 S HN 0.431 nan 8.310 nan 0.000 0.467 78 L N 4.771 125.858 121.223 -0.227 0.000 2.601 78 L HA 0.259 4.599 4.340 -0.000 0.000 0.277 78 L C 0.203 176.940 176.870 -0.223 0.000 1.219 78 L CA 1.209 55.879 54.840 -0.283 0.000 0.915 78 L CB 0.387 42.272 42.059 -0.289 0.000 1.160 78 L HN 0.596 nan 8.230 nan 0.000 0.494 79 Q N 6.316 125.979 119.800 -0.228 0.000 2.195 79 Q HA 0.398 4.738 4.340 -0.000 0.000 0.250 79 Q C -1.708 174.216 176.000 -0.126 0.000 0.988 79 Q CA -2.152 53.582 55.803 -0.115 0.000 0.911 79 Q CB 0.676 29.383 28.738 -0.052 0.000 1.258 79 Q HN 0.356 nan 8.270 nan 0.000 0.475 80 P HA -0.141 nan 4.420 nan 0.000 0.220 80 P C 0.699 178.138 177.300 0.231 0.000 1.148 80 P CA 1.172 64.424 63.100 0.254 0.000 0.803 80 P CB 0.334 32.158 31.700 0.207 0.000 0.782 81 E N -0.575 119.695 120.200 0.118 0.000 2.478 81 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 81 E C 0.311 176.991 176.600 0.133 0.000 1.046 81 E CA 0.898 57.377 56.400 0.132 0.000 0.870 81 E CB -0.754 29.016 29.700 0.117 0.000 0.818 81 E HN 0.289 nan 8.360 nan 0.000 0.527 82 D N 0.399 120.812 120.400 0.022 0.000 2.339 82 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 82 D C -0.381 175.926 176.300 0.012 0.000 1.050 82 D CA -0.035 54.005 54.000 0.067 0.000 0.856 82 D CB -0.303 40.461 40.800 -0.061 0.000 0.922 82 D HN 0.134 nan 8.370 nan 0.000 0.518 83 F N 1.429 121.482 119.950 0.173 0.000 2.466 83 F HA 0.442 4.969 4.527 -0.000 0.000 0.363 83 F C 0.977 176.834 175.800 0.095 0.000 1.109 83 F CA -0.271 57.815 58.000 0.144 0.000 1.161 83 F CB 0.580 39.634 39.000 0.090 0.000 1.117 83 F HN -0.145 nan 8.300 nan 0.000 0.539 84 A N 1.893 124.837 122.820 0.207 0.000 2.457 84 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 84 A C -0.997 176.524 177.584 -0.104 0.000 1.110 84 A CA -0.877 51.151 52.037 -0.014 0.000 0.616 84 A CB 0.721 19.609 19.000 -0.186 0.000 1.371 84 A HN 0.311 nan 8.150 nan 0.000 0.525 85 T N 0.861 115.284 114.554 -0.219 0.000 2.794 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 85 T C -1.516 172.956 174.700 -0.379 0.000 0.987 85 T CA 0.285 62.267 62.100 -0.197 0.000 0.993 85 T CB 0.375 69.177 68.868 -0.111 0.000 0.939 85 T HN 0.345 nan 8.240 nan 0.000 0.449 86 Y N 1.688 121.975 120.300 -0.022 0.000 2.352 86 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 86 Y C -0.543 175.382 175.900 0.042 0.000 0.992 86 Y CA -0.990 57.193 58.100 0.137 0.000 1.100 86 Y CB 1.169 39.769 38.460 0.235 0.000 1.192 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.841 122.435 120.300 0.489 0.000 2.393 87 Y HA 0.534 5.084 4.550 -0.000 0.000 0.341 87 Y C 0.144 176.204 175.900 0.267 0.000 0.988 87 Y CA -1.316 57.005 58.100 0.367 0.000 1.078 87 Y CB 1.404 40.053 38.460 0.315 0.000 1.203 87 Y HN 0.754 nan 8.280 nan 0.000 0.453 88 c N 2.236 120.858 118.600 0.036 0.000 2.365 88 c HA 0.805 5.375 4.570 -0.000 0.000 0.349 88 c C -0.625 173.331 174.090 -0.222 0.000 1.191 88 c CA -0.530 55.441 56.329 -0.597 0.000 2.114 88 c CB 1.344 43.118 42.510 -1.226 0.000 2.367 88 c HN 0.866 nan 8.230 nan 0.000 0.530 89 Q N 1.484 121.060 119.800 -0.373 0.000 2.340 89 Q HA 0.324 4.664 4.340 -0.000 0.000 0.276 89 Q C -1.757 174.000 176.000 -0.404 0.000 1.048 89 Q CA -0.109 55.448 55.803 -0.409 0.000 0.832 89 Q CB 2.320 30.838 28.738 -0.367 0.000 1.373 89 Q HN 0.948 nan 8.270 nan 0.000 0.409 90 Q N 1.906 121.483 119.800 -0.371 0.000 2.307 90 Q HA 0.379 4.719 4.340 -0.000 0.000 0.262 90 Q C -1.012 174.872 176.000 -0.193 0.000 0.961 90 Q CA -0.076 55.566 55.803 -0.270 0.000 0.882 90 Q CB 1.351 29.969 28.738 -0.201 0.000 1.264 90 Q HN 0.703 nan 8.270 nan 0.000 0.446 91 S N 3.345 118.981 115.700 -0.107 0.000 2.741 91 S HA 0.082 4.552 4.470 -0.000 0.000 0.247 91 S C 0.594 175.213 174.600 0.032 0.000 1.050 91 S CA -0.424 57.742 58.200 -0.057 0.000 1.025 91 S CB -0.205 62.963 63.200 -0.053 0.000 0.897 91 S HN 0.635 nan 8.310 nan 0.000 0.508 92 Y N 2.774 123.026 120.300 -0.081 0.000 2.337 92 Y HA 0.250 4.800 4.550 -0.000 0.000 0.293 92 Y C 0.965 176.844 175.900 -0.034 0.000 1.123 92 Y CA 1.081 59.156 58.100 -0.042 0.000 1.201 92 Y CB 0.026 38.468 38.460 -0.029 0.000 1.011 92 Y HN 0.415 nan 8.280 nan 0.000 0.545 93 T N -1.134 113.394 114.554 -0.042 0.000 2.816 93 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 93 T C -1.089 173.575 174.700 -0.061 0.000 1.230 93 T CA -0.625 61.416 62.100 -0.098 0.000 1.007 93 T CB 1.316 70.153 68.868 -0.052 0.000 1.289 93 T HN -0.080 nan 8.240 nan 0.000 0.508 94 T N 4.486 119.003 114.554 -0.061 0.000 2.845 94 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 94 T C -2.160 172.522 174.700 -0.030 0.000 0.980 94 T CA -0.847 61.226 62.100 -0.046 0.000 1.071 94 T CB 1.031 69.872 68.868 -0.044 0.000 0.941 94 T HN 0.540 nan 8.240 nan 0.000 0.487 95 P HA 0.384 nan 4.420 nan 0.000 0.279 95 P C -2.842 174.429 177.300 -0.048 0.000 1.252 95 P CA -2.004 61.079 63.100 -0.029 0.000 0.811 95 P CB -0.059 31.633 31.700 -0.013 0.000 1.035 96 P HA 0.108 nan 4.420 nan 0.000 0.276 96 P C -0.386 176.811 177.300 -0.172 0.000 1.230 96 P CA 0.245 63.254 63.100 -0.153 0.000 0.776 96 P CB 0.385 31.972 31.700 -0.188 0.000 0.888 97 T N 0.154 114.571 114.554 -0.229 0.000 2.924 97 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 97 T C -0.559 173.957 174.700 -0.306 0.000 1.045 97 T CA -0.583 61.435 62.100 -0.137 0.000 1.015 97 T CB 0.936 69.783 68.868 -0.035 0.000 1.103 97 T HN 0.092 nan 8.240 nan 0.000 0.496 98 F N -0.025 119.896 119.950 -0.047 0.000 2.556 98 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 98 F C 1.174 176.988 175.800 0.023 0.000 1.059 98 F CA -0.707 57.276 58.000 -0.028 0.000 0.953 98 F CB 1.662 40.626 39.000 -0.061 0.000 1.227 98 F HN 0.996 nan 8.300 nan 0.000 0.478 99 G N 0.547 109.498 108.800 0.252 0.000 2.606 99 G HA2 0.231 4.191 3.960 -0.000 0.000 0.252 99 G HA3 0.231 4.191 3.960 -0.000 0.000 0.252 99 G C 0.499 175.585 174.900 0.310 0.000 1.206 99 G CA -0.431 44.792 45.100 0.205 0.000 0.861 99 G HN 0.666 nan 8.290 nan 0.000 0.561 100 Q N 0.166 120.090 119.800 0.206 0.000 2.436 100 Q HA 0.204 4.544 4.340 -0.000 0.000 0.209 100 Q C 0.798 176.888 176.000 0.151 0.000 0.965 100 Q CA 1.047 56.969 55.803 0.198 0.000 0.910 100 Q CB -0.366 28.446 28.738 0.123 0.000 0.980 100 Q HN 1.854 nan 8.270 nan 0.000 0.491 101 G N -0.011 108.790 108.800 0.001 0.000 2.697 101 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 101 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 101 G C -1.016 173.802 174.900 -0.138 0.000 1.179 101 G CA -0.319 44.525 45.100 -0.427 0.000 0.765 101 G HN 0.176 nan 8.290 nan 0.000 0.649 102 T N 2.150 116.654 114.554 -0.083 0.000 2.840 102 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 102 T C 0.110 174.870 174.700 0.101 0.000 0.991 102 T CA -0.604 61.537 62.100 0.068 0.000 0.964 102 T CB 1.623 70.590 68.868 0.164 0.000 0.954 102 T HN 0.662 nan 8.240 nan 0.000 0.438 103 K N 3.656 124.113 120.400 0.094 0.000 2.253 103 K HA 0.480 4.800 4.320 -0.000 0.000 0.277 103 K C -0.704 176.016 176.600 0.199 0.000 1.053 103 K CA -0.498 55.867 56.287 0.130 0.000 0.892 103 K CB 0.662 33.222 32.500 0.100 0.000 1.102 103 K HN 0.344 nan 8.250 nan 0.000 0.469 104 V N 4.851 124.934 119.914 0.281 0.000 2.406 104 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 104 V C -0.064 176.278 176.094 0.414 0.000 1.043 104 V CA -0.302 62.190 62.300 0.321 0.000 0.915 104 V CB 1.018 33.046 31.823 0.342 0.000 0.988 104 V HN 0.826 nan 8.190 nan 0.000 0.466 105 E N 3.571 124.001 120.200 0.383 0.000 2.320 105 E HA 0.587 4.937 4.350 -0.000 0.000 0.264 105 E C -1.007 175.732 176.600 0.232 0.000 0.923 105 E CA -1.021 55.566 56.400 0.312 0.000 0.796 105 E CB 2.605 32.475 29.700 0.283 0.000 1.262 105 E HN 0.536 nan 8.360 nan 0.000 0.428 106 I N 1.865 122.352 120.570 -0.138 0.000 2.416 106 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 106 I C 0.412 176.470 176.117 -0.099 0.000 1.051 106 I CA -0.112 60.980 61.300 -0.347 0.000 1.375 106 I CB 0.364 37.940 38.000 -0.706 0.000 1.407 106 I HN 0.194 nan 8.210 nan 0.000 0.516 107 K N 6.506 126.892 120.400 -0.024 0.000 2.270 107 K HA 0.506 4.826 4.320 -0.000 0.000 0.276 107 K C -0.386 176.039 176.600 -0.291 0.000 1.023 107 K CA -0.373 55.892 56.287 -0.037 0.000 0.955 107 K CB 0.731 33.272 32.500 0.069 0.000 0.975 107 K HN 0.684 nan 8.250 nan 0.000 0.471 108 R N -0.335 119.844 120.500 -0.535 0.000 2.741 108 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 108 R C -1.111 175.031 176.300 -0.263 0.000 1.029 108 R CA -1.000 54.837 56.100 -0.438 0.000 0.880 108 R CB -0.066 29.924 30.300 -0.518 0.000 1.264 108 R HN 0.572 nan 8.270 nan 0.000 0.465 109 T N -1.076 113.410 114.554 -0.114 0.000 2.856 109 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 109 T C 0.603 175.380 174.700 0.129 0.000 1.062 109 T CA -0.800 61.314 62.100 0.023 0.000 1.083 109 T CB 0.695 69.575 68.868 0.020 0.000 0.984 109 T HN 0.356 nan 8.240 nan 0.000 0.542 110 V N 1.878 121.916 119.914 0.207 0.000 2.694 110 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 110 V C 0.762 177.005 176.094 0.249 0.000 1.054 110 V CA 0.270 62.746 62.300 0.293 0.000 1.161 110 V CB -0.261 31.681 31.823 0.198 0.000 0.916 110 V HN 1.247 nan 8.190 nan 0.000 0.490 111 A N 4.680 127.702 122.820 0.337 0.000 2.374 111 A HA 0.850 5.170 4.320 -0.000 0.000 0.305 111 A C -0.068 177.676 177.584 0.266 0.000 1.053 111 A CA -0.241 51.944 52.037 0.247 0.000 0.726 111 A CB 1.438 20.553 19.000 0.192 0.000 1.229 111 A HN 1.294 nan 8.150 nan 0.000 0.431 112 A N 3.851 126.773 122.820 0.170 0.000 2.354 112 A HA 0.734 5.054 4.320 -0.000 0.000 0.269 112 A C -2.263 175.336 177.584 0.025 0.000 1.109 112 A CA -1.350 50.736 52.037 0.082 0.000 0.800 112 A CB -0.260 18.784 19.000 0.074 0.000 1.045 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C -0.343 176.937 177.300 -0.032 0.000 1.231 113 P CA -0.182 62.916 63.100 -0.003 0.000 0.790 113 P CB 0.963 32.529 31.700 -0.223 0.000 0.951 114 S N 0.626 116.339 115.700 0.023 0.000 2.499 114 S HA 0.432 4.902 4.470 -0.000 0.000 0.279 114 S C 0.071 174.538 174.600 -0.223 0.000 1.219 114 S CA -0.715 57.413 58.200 -0.120 0.000 1.062 114 S CB 0.496 63.668 63.200 -0.046 0.000 0.978 114 S HN 0.239 nan 8.310 nan 0.000 0.489 115 V N 3.565 123.197 119.914 -0.470 0.000 2.435 115 V HA 0.613 4.733 4.120 -0.000 0.000 0.290 115 V C -0.880 174.795 176.094 -0.697 0.000 1.030 115 V CA -0.595 61.476 62.300 -0.381 0.000 0.881 115 V CB 0.462 32.122 31.823 -0.271 0.000 0.983 115 V HN 0.875 nan 8.190 nan 0.000 0.445 116 F N 3.999 123.894 119.950 -0.091 0.000 2.578 116 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 116 F C -0.284 175.342 175.800 -0.289 0.000 1.094 116 F CA -0.583 57.283 58.000 -0.224 0.000 0.923 116 F CB 2.026 40.864 39.000 -0.270 0.000 1.230 116 F HN 0.319 nan 8.300 nan 0.000 0.450 117 I N 2.529 122.980 120.570 -0.199 0.000 2.509 117 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 117 I C -1.715 174.202 176.117 -0.333 0.000 1.020 117 I CA -0.671 60.583 61.300 -0.077 0.000 1.088 117 I CB 1.308 39.416 38.000 0.180 0.000 1.267 117 I HN 0.435 nan 8.210 nan 0.000 0.430 118 F N 7.972 128.050 119.950 0.213 0.000 2.477 118 F HA 0.537 5.064 4.527 -0.000 0.000 0.335 118 F C -2.175 173.583 175.800 -0.069 0.000 1.130 118 F CA -2.256 55.761 58.000 0.030 0.000 0.948 118 F CB 1.291 40.309 39.000 0.030 0.000 1.154 118 F HN 0.246 nan 8.300 nan 0.000 0.439 119 P HA 0.179 nan 4.420 nan 0.000 0.274 119 P C -2.635 174.529 177.300 -0.226 0.000 1.237 119 P CA -1.539 61.258 63.100 -0.506 0.000 0.793 119 P CB 0.105 31.195 31.700 -1.017 0.000 0.977 120 P HA -0.010 nan 4.420 nan 0.000 0.268 120 P C 0.306 177.476 177.300 -0.216 0.000 1.205 120 P CA 0.282 63.201 63.100 -0.301 0.000 0.771 120 P CB 0.103 31.477 31.700 -0.544 0.000 0.858 121 S N 1.420 117.030 115.700 -0.150 0.000 2.576 121 S HA 0.011 4.481 4.470 -0.000 0.000 0.272 121 S C 0.934 175.478 174.600 -0.092 0.000 1.352 121 S CA -0.213 57.925 58.200 -0.104 0.000 1.021 121 S CB 0.366 63.514 63.200 -0.087 0.000 0.887 121 S HN 0.417 nan 8.310 nan 0.000 0.542 122 D N 0.567 120.934 120.400 -0.056 0.000 2.219 122 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 122 D C 1.729 178.008 176.300 -0.035 0.000 0.970 122 D CA 1.079 55.060 54.000 -0.032 0.000 0.851 122 D CB -0.100 40.693 40.800 -0.012 0.000 0.943 122 D HN 0.851 nan 8.370 nan 0.000 0.488 123 E N 0.857 121.033 120.200 -0.042 0.000 2.077 123 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 123 E C 2.036 178.609 176.600 -0.046 0.000 0.989 123 E CA 0.817 57.194 56.400 -0.038 0.000 0.800 123 E CB 0.109 29.785 29.700 -0.040 0.000 0.746 123 E HN 0.237 nan 8.360 nan 0.000 0.452 124 Q N -0.060 119.701 119.800 -0.065 0.000 2.079 124 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 124 Q C 2.213 178.171 176.000 -0.070 0.000 0.974 124 Q CA 0.867 56.625 55.803 -0.074 0.000 0.840 124 Q CB 0.028 28.705 28.738 -0.102 0.000 0.898 124 Q HN 0.243 nan 8.270 nan 0.000 0.430 125 L N 1.540 122.717 121.223 -0.077 0.000 2.081 125 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 125 L C 2.180 179.041 176.870 -0.016 0.000 1.080 125 L CA 1.787 56.599 54.840 -0.047 0.000 0.754 125 L CB -0.880 41.165 42.059 -0.022 0.000 0.893 125 L HN 0.219 nan 8.230 nan 0.000 0.433 126 K N -0.590 119.800 120.400 -0.017 0.000 2.089 126 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 126 K C 1.984 178.578 176.600 -0.009 0.000 1.048 126 K CA 1.889 58.171 56.287 -0.009 0.000 0.926 126 K CB -0.122 32.370 32.500 -0.013 0.000 0.714 126 K HN 0.514 nan 8.250 nan 0.000 0.448 127 S N -1.572 114.117 115.700 -0.018 0.000 2.558 127 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 127 S C 1.272 175.865 174.600 -0.013 0.000 0.975 127 S CA 0.470 58.660 58.200 -0.017 0.000 0.912 127 S CB 0.730 63.916 63.200 -0.024 0.000 0.776 127 S HN 0.467 nan 8.310 nan 0.000 0.526 128 G N 0.817 109.611 108.800 -0.010 0.000 2.179 128 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 128 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 128 G C 0.160 175.057 174.900 -0.004 0.000 0.990 128 G CA 0.163 45.263 45.100 -0.000 0.000 0.646 128 G HN 1.252 nan 8.290 nan 0.000 0.517 129 T N -2.358 112.182 114.554 -0.024 0.000 2.916 129 T HA 0.928 5.278 4.350 -0.000 0.000 0.292 129 T C -0.430 174.222 174.700 -0.081 0.000 1.064 129 T CA 0.152 62.231 62.100 -0.035 0.000 1.011 129 T CB 2.487 71.333 68.868 -0.037 0.000 1.152 129 T HN 1.861 nan 8.240 nan 0.000 0.510 130 A N 1.215 123.969 122.820 -0.111 0.000 2.375 130 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 130 A C -0.382 177.078 177.584 -0.206 0.000 1.066 130 A CA -0.822 51.074 52.037 -0.235 0.000 0.722 130 A CB 1.391 20.152 19.000 -0.398 0.000 1.206 130 A HN 0.799 nan 8.150 nan 0.000 0.435 131 S N 1.109 116.688 115.700 -0.201 0.000 2.437 131 S HA 0.577 5.047 4.470 -0.000 0.000 0.305 131 S C -0.168 174.343 174.600 -0.148 0.000 1.109 131 S CA -0.536 57.571 58.200 -0.155 0.000 1.099 131 S CB 1.373 64.512 63.200 -0.101 0.000 1.004 131 S HN 0.648 nan 8.310 nan 0.000 0.475 132 V N 3.565 123.387 119.914 -0.153 0.000 2.427 132 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 132 V C -0.228 175.931 176.094 0.109 0.000 1.034 132 V CA -0.678 61.612 62.300 -0.017 0.000 0.893 132 V CB 1.443 33.237 31.823 -0.048 0.000 0.982 132 V HN 0.656 nan 8.190 nan 0.000 0.452 133 V N 3.618 123.762 119.914 0.384 0.000 2.540 133 V HA 0.429 4.548 4.120 -0.000 0.000 0.302 133 V C -0.333 176.159 176.094 0.662 0.000 1.035 133 V CA -0.472 62.120 62.300 0.486 0.000 0.873 133 V CB 1.857 33.882 31.823 0.336 0.000 0.992 133 V HN 1.040 nan 8.190 nan 0.000 0.428 134 c N 6.820 125.785 118.600 0.608 0.000 2.379 134 c HA 0.689 5.259 4.570 -0.000 0.000 0.323 134 c C -0.521 173.743 174.090 0.290 0.000 1.262 134 c CA -0.550 55.979 56.329 0.335 0.000 1.581 134 c CB 0.312 42.819 42.510 -0.005 0.000 2.221 134 c HN 0.930 nan 8.230 nan 0.000 0.497 135 L N 6.439 127.836 121.223 0.290 0.000 2.313 135 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 135 L C -1.469 175.542 176.870 0.236 0.000 1.013 135 L CA -0.547 54.487 54.840 0.325 0.000 0.816 135 L CB 1.441 43.795 42.059 0.491 0.000 1.236 135 L HN 0.628 nan 8.230 nan 0.000 0.419 136 L N 4.969 126.314 121.223 0.204 0.000 2.298 136 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 136 L C -0.234 176.861 176.870 0.374 0.000 1.013 136 L CA -0.089 54.847 54.840 0.161 0.000 0.824 136 L CB 1.270 43.279 42.059 -0.082 0.000 1.221 136 L HN 0.511 nan 8.230 nan 0.000 0.418 137 N N 2.357 121.265 118.700 0.347 0.000 2.417 137 N HA 0.379 5.119 4.740 -0.000 0.000 0.274 137 N C -0.654 175.029 175.510 0.288 0.000 0.987 137 N CA -0.356 52.885 53.050 0.318 0.000 0.912 137 N CB 0.518 39.206 38.487 0.335 0.000 1.177 137 N HN 0.499 nan 8.380 nan 0.000 0.490 138 N N 1.647 120.458 118.700 0.184 0.000 2.681 138 N HA -0.206 4.534 4.740 -0.000 0.000 0.259 138 N C -1.663 173.928 175.510 0.135 0.000 1.066 138 N CA 1.217 54.315 53.050 0.080 0.000 0.717 138 N CB -1.278 37.254 38.487 0.075 0.000 0.885 138 N HN 0.499 nan 8.380 nan 0.000 0.547 139 F N -1.591 118.398 119.950 0.065 0.000 2.598 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 139 F C -0.506 175.441 175.800 0.246 0.000 1.057 139 F CA -1.408 56.609 58.000 0.029 0.000 0.957 139 F CB 1.436 40.282 39.000 -0.256 0.000 1.278 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 2.284 122.794 120.300 0.351 0.000 2.480 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.329 140 Y C -2.938 173.266 175.900 0.507 0.000 1.127 140 Y CA -2.140 56.196 58.100 0.394 0.000 1.037 140 Y CB 2.430 41.006 38.460 0.194 0.000 1.320 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.197 nan 4.420 nan 0.000 0.307 141 P C 0.174 177.464 177.300 -0.015 0.000 1.306 141 P CA -0.029 62.626 63.100 -0.742 0.000 0.742 141 P CB 1.182 32.508 31.700 -0.623 0.000 1.349 142 R N -0.295 120.017 120.500 -0.314 0.000 2.090 142 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 142 R C 0.387 176.726 176.300 0.066 0.000 1.110 142 R CA 0.779 56.681 56.100 -0.331 0.000 0.973 142 R CB -0.250 29.521 30.300 -0.880 0.000 0.869 142 R HN 0.497 nan 8.270 nan 0.000 0.440 143 E N 1.285 121.471 120.200 -0.022 0.000 2.415 143 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 143 E C -0.920 175.714 176.600 0.056 0.000 1.016 143 E CA 0.299 56.693 56.400 -0.010 0.000 0.924 143 E CB 0.901 30.563 29.700 -0.065 0.000 0.961 143 E HN 0.306 nan 8.360 nan 0.000 0.459 144 A N 3.411 126.246 122.820 0.025 0.000 2.517 144 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 144 A C -0.816 176.734 177.584 -0.056 0.000 1.050 144 A CA -0.955 51.066 52.037 -0.026 0.000 0.694 144 A CB 1.437 20.315 19.000 -0.204 0.000 1.277 144 A HN 0.500 nan 8.150 nan 0.000 0.400 145 K N 1.769 122.127 120.400 -0.071 0.000 2.206 145 K HA 0.681 5.001 4.320 -0.000 0.000 0.264 145 K C -1.368 175.170 176.600 -0.103 0.000 0.967 145 K CA -0.386 55.861 56.287 -0.067 0.000 0.844 145 K CB 1.429 33.895 32.500 -0.056 0.000 1.099 145 K HN 0.471 nan 8.250 nan 0.000 0.441 146 V N 4.550 124.405 119.914 -0.098 0.000 2.448 146 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 146 V C -0.653 175.345 176.094 -0.161 0.000 1.025 146 V CA -0.799 61.401 62.300 -0.166 0.000 0.859 146 V CB 1.525 33.247 31.823 -0.169 0.000 0.988 146 V HN 0.802 nan 8.190 nan 0.000 0.431 147 Q N 2.931 122.595 119.800 -0.227 0.000 2.340 147 Q HA 0.425 4.765 4.340 -0.000 0.000 0.268 147 Q C -1.595 174.261 176.000 -0.240 0.000 1.031 147 Q CA -0.492 55.224 55.803 -0.145 0.000 0.804 147 Q CB 2.775 31.464 28.738 -0.083 0.000 1.286 147 Q HN 0.735 nan 8.270 nan 0.000 0.448 148 W N 2.120 123.419 121.300 -0.001 0.000 2.438 148 W HA 0.444 5.104 4.660 -0.000 0.000 0.324 148 W C 0.046 176.547 176.519 -0.029 0.000 1.119 148 W CA -0.355 56.992 57.345 0.004 0.000 1.221 148 W CB 1.268 30.747 29.460 0.032 0.000 1.253 148 W HN 0.222 nan 8.180 nan 0.000 0.555 149 K N 1.881 122.423 120.400 0.236 0.000 2.482 149 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 149 K C -1.623 174.966 176.600 -0.019 0.000 0.936 149 K CA -0.832 55.492 56.287 0.061 0.000 0.791 149 K CB 2.378 34.868 32.500 -0.017 0.000 1.213 149 K HN 0.168 nan 8.250 nan 0.000 0.428 150 V N 3.650 123.475 119.914 -0.149 0.000 2.376 150 V HA 0.137 4.257 4.120 -0.000 0.000 0.287 150 V C -0.528 175.314 176.094 -0.419 0.000 1.015 150 V CA -0.625 61.435 62.300 -0.400 0.000 0.834 150 V CB 1.313 32.894 31.823 -0.404 0.000 1.001 150 V HN 0.901 nan 8.190 nan 0.000 0.428 151 D N 4.205 124.368 120.400 -0.394 0.000 2.701 151 D HA -0.248 4.391 4.640 -0.000 0.000 0.235 151 D C 1.114 177.314 176.300 -0.167 0.000 1.155 151 D CA 1.432 55.288 54.000 -0.241 0.000 0.649 151 D CB -0.905 39.788 40.800 -0.178 0.000 1.050 151 D HN 0.979 nan 8.370 nan 0.000 0.425 152 N N -2.507 116.104 118.700 -0.149 0.000 2.909 152 N HA -0.280 4.459 4.740 -0.000 0.000 0.242 152 N C -0.148 175.311 175.510 -0.085 0.000 0.975 152 N CA 0.920 53.912 53.050 -0.097 0.000 0.921 152 N CB -0.727 37.716 38.487 -0.074 0.000 1.112 152 N HN 0.438 nan 8.380 nan 0.000 0.581 153 A N 1.510 124.260 122.820 -0.116 0.000 2.310 153 A HA 0.389 4.709 4.320 -0.000 0.000 0.300 153 A C 0.555 178.109 177.584 -0.050 0.000 1.269 153 A CA -0.285 51.697 52.037 -0.091 0.000 0.909 153 A CB 0.554 19.473 19.000 -0.136 0.000 1.144 153 A HN 0.345 nan 8.150 nan 0.000 0.540 154 L N 3.445 124.655 121.223 -0.021 0.000 2.597 154 L HA 0.042 4.382 4.340 -0.000 0.000 0.271 154 L C -0.250 176.639 176.870 0.032 0.000 1.157 154 L CA 0.175 55.023 54.840 0.014 0.000 0.928 154 L CB 0.384 42.448 42.059 0.008 0.000 1.216 154 L HN 0.674 nan 8.230 nan 0.000 0.481 155 Q N 3.869 123.717 119.800 0.081 0.000 2.307 155 Q HA 0.159 4.499 4.340 -0.000 0.000 0.259 155 Q C -0.381 175.671 176.000 0.087 0.000 0.998 155 Q CA 0.105 55.955 55.803 0.078 0.000 0.923 155 Q CB 1.451 30.256 28.738 0.111 0.000 1.196 155 Q HN 0.573 nan 8.270 nan 0.000 0.416 156 S N 0.987 116.717 115.700 0.050 0.000 2.659 156 S HA 0.576 5.046 4.470 -0.000 0.000 0.312 156 S C 0.590 175.211 174.600 0.035 0.000 1.114 156 S CA 0.343 58.572 58.200 0.048 0.000 1.063 156 S CB 0.528 63.748 63.200 0.034 0.000 0.996 156 S HN 0.858 nan 8.310 nan 0.000 0.478 157 G N 4.329 113.154 108.800 0.042 0.000 2.176 157 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 157 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 157 G C 0.169 175.081 174.900 0.020 0.000 0.986 157 G CA 0.287 45.405 45.100 0.030 0.000 0.643 157 G HN 1.051 nan 8.290 nan 0.000 0.522 158 N N 0.244 118.951 118.700 0.011 0.000 2.338 158 N HA 0.364 5.104 4.740 -0.000 0.000 0.251 158 N C 0.218 175.700 175.510 -0.047 0.000 1.199 158 N CA 0.553 53.593 53.050 -0.016 0.000 0.879 158 N CB 0.197 38.667 38.487 -0.027 0.000 1.159 158 N HN 0.684 nan 8.380 nan 0.000 0.514 159 S N -0.895 114.802 115.700 -0.005 0.000 2.634 159 S HA 0.624 5.094 4.470 -0.000 0.000 0.296 159 S C -0.715 173.921 174.600 0.060 0.000 1.104 159 S CA -0.832 57.372 58.200 0.007 0.000 0.920 159 S CB 2.217 65.479 63.200 0.103 0.000 1.111 159 S HN 0.160 nan 8.310 nan 0.000 0.493 160 Q N 0.162 120.010 119.800 0.079 0.000 2.359 160 Q HA 0.459 4.799 4.340 -0.000 0.000 0.274 160 Q C -1.309 174.762 176.000 0.119 0.000 1.074 160 Q CA -0.592 55.261 55.803 0.083 0.000 0.810 160 Q CB 2.729 31.499 28.738 0.053 0.000 1.342 160 Q HN 0.715 nan 8.270 nan 0.000 0.427 161 E N 0.678 120.944 120.200 0.109 0.000 2.202 161 E HA 0.545 4.895 4.350 -0.000 0.000 0.272 161 E C -1.127 175.533 176.600 0.100 0.000 0.951 161 E CA -0.533 55.940 56.400 0.121 0.000 0.813 161 E CB 2.258 32.027 29.700 0.115 0.000 1.151 161 E HN 0.272 nan 8.360 nan 0.000 0.398 162 S N 1.274 117.041 115.700 0.111 0.000 2.557 162 S HA 0.466 4.936 4.470 -0.000 0.000 0.291 162 S C -1.190 173.479 174.600 0.115 0.000 1.116 162 S CA -0.658 57.600 58.200 0.097 0.000 0.992 162 S CB 1.089 64.339 63.200 0.083 0.000 1.028 162 S HN 0.255 nan 8.310 nan 0.000 0.484 163 V N 3.486 123.464 119.914 0.106 0.000 2.495 163 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 163 V C 0.846 177.008 176.094 0.113 0.000 1.031 163 V CA -0.800 61.574 62.300 0.124 0.000 0.871 163 V CB 1.547 33.436 31.823 0.109 0.000 0.988 163 V HN 0.857 nan 8.190 nan 0.000 0.432 164 T N 2.760 117.384 114.554 0.117 0.000 2.860 164 T HA 0.222 4.572 4.350 -0.000 0.000 0.299 164 T C 0.074 174.844 174.700 0.116 0.000 1.045 164 T CA 0.080 62.232 62.100 0.087 0.000 1.071 164 T CB 0.895 69.796 68.868 0.055 0.000 0.985 164 T HN 0.886 nan 8.240 nan 0.000 0.537 165 E N 1.077 121.315 120.200 0.063 0.000 2.345 165 E HA 0.179 4.529 4.350 -0.000 0.000 0.259 165 E C -0.149 176.401 176.600 -0.084 0.000 1.117 165 E CA -0.247 56.183 56.400 0.051 0.000 0.913 165 E CB 0.550 30.270 29.700 0.033 0.000 1.057 165 E HN 0.495 nan 8.360 nan 0.000 0.432 166 Q N 1.856 121.532 119.800 -0.207 0.000 2.262 166 Q HA -0.086 4.254 4.340 -0.000 0.000 0.298 166 Q C -0.782 175.059 176.000 -0.265 0.000 1.083 166 Q CA 0.455 55.996 55.803 -0.438 0.000 0.962 166 Q CB 0.264 28.734 28.738 -0.446 0.000 1.104 166 Q HN 0.473 nan 8.270 nan 0.000 0.376 167 D N 0.825 121.068 120.400 -0.261 0.000 2.488 167 D HA -0.076 4.564 4.640 -0.000 0.000 0.238 167 D C 1.008 177.219 176.300 -0.149 0.000 1.138 167 D CA 0.519 54.421 54.000 -0.164 0.000 0.873 167 D CB 0.829 41.544 40.800 -0.141 0.000 1.183 167 D HN 0.497 nan 8.370 nan 0.000 0.458 168 S N 3.321 118.959 115.700 -0.103 0.000 2.453 168 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 168 S C 1.637 176.186 174.600 -0.084 0.000 1.005 168 S CA 0.637 58.784 58.200 -0.089 0.000 0.949 168 S CB -0.042 63.125 63.200 -0.055 0.000 0.774 168 S HN 0.533 nan 8.310 nan 0.000 0.510 169 K N 1.360 121.713 120.400 -0.078 0.000 2.044 169 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 169 K C 0.936 177.486 176.600 -0.084 0.000 1.045 169 K CA 1.566 57.813 56.287 -0.067 0.000 0.951 169 K CB -0.037 32.433 32.500 -0.049 0.000 0.738 169 K HN 0.585 nan 8.250 nan 0.000 0.443 170 D N -1.789 118.551 120.400 -0.101 0.000 2.469 170 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 170 D C -0.043 176.157 176.300 -0.167 0.000 1.154 170 D CA -0.056 53.878 54.000 -0.110 0.000 0.832 170 D CB 0.815 41.571 40.800 -0.074 0.000 1.008 170 D HN -0.006 nan 8.370 nan 0.000 0.506 171 S N -0.979 114.595 115.700 -0.211 0.000 3.127 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.281 171 S C 0.686 175.074 174.600 -0.353 0.000 1.293 171 S CA 1.249 59.268 58.200 -0.301 0.000 1.156 171 S CB -2.203 60.796 63.200 -0.335 0.000 1.389 171 S HN 0.857 nan 8.310 nan 0.000 0.672 172 T N -0.957 113.432 114.554 -0.276 0.000 2.824 172 T HA 0.662 5.012 4.350 -0.000 0.000 0.277 172 T C -0.092 174.316 174.700 -0.486 0.000 0.975 172 T CA -0.462 61.485 62.100 -0.255 0.000 0.966 172 T CB 0.678 69.479 68.868 -0.112 0.000 1.054 172 T HN 0.198 nan 8.240 nan 0.000 0.533 173 Y N -0.627 119.441 120.300 -0.387 0.000 2.457 173 Y HA 0.611 5.161 4.550 -0.000 0.000 0.333 173 Y C 0.671 176.143 175.900 -0.715 0.000 1.119 173 Y CA -0.808 56.959 58.100 -0.555 0.000 1.143 173 Y CB 2.296 40.317 38.460 -0.731 0.000 1.230 173 Y HN 0.700 nan 8.280 nan 0.000 0.469 174 S N 2.147 117.755 115.700 -0.154 0.000 2.568 174 S HA 0.733 5.203 4.470 -0.000 0.000 0.293 174 S C -1.648 173.091 174.600 0.231 0.000 1.089 174 S CA -0.769 57.474 58.200 0.072 0.000 0.945 174 S CB 1.747 65.007 63.200 0.100 0.000 1.077 174 S HN 0.567 nan 8.310 nan 0.000 0.485 175 L N 2.238 123.703 121.223 0.404 0.000 2.445 175 L HA 0.761 5.101 4.340 -0.000 0.000 0.262 175 L C -0.839 176.178 176.870 0.245 0.000 0.974 175 L CA -0.250 54.782 54.840 0.319 0.000 0.822 175 L CB 2.039 44.335 42.059 0.395 0.000 1.339 175 L HN 0.786 nan 8.230 nan 0.000 0.409 176 S N 1.838 117.657 115.700 0.198 0.000 2.532 176 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 176 S C -0.740 173.984 174.600 0.207 0.000 1.083 176 S CA -0.635 57.687 58.200 0.202 0.000 1.025 176 S CB 1.861 65.167 63.200 0.177 0.000 1.056 176 S HN 0.609 nan 8.310 nan 0.000 0.494 177 S N 1.176 117.039 115.700 0.271 0.000 2.519 177 S HA 0.653 5.123 4.470 -0.000 0.000 0.309 177 S C -0.968 173.913 174.600 0.469 0.000 1.100 177 S CA -0.472 57.946 58.200 0.363 0.000 1.059 177 S CB 1.022 64.474 63.200 0.420 0.000 1.008 177 S HN 0.806 nan 8.310 nan 0.000 0.478 178 T N 5.151 119.874 114.554 0.281 0.000 2.770 178 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 178 T C -0.716 173.926 174.700 -0.096 0.000 0.988 178 T CA -0.379 61.792 62.100 0.119 0.000 0.957 178 T CB 0.899 69.804 68.868 0.062 0.000 0.930 178 T HN 0.501 nan 8.240 nan 0.000 0.443 179 L N 4.025 124.981 121.223 -0.444 0.000 2.289 179 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 179 L C -0.130 176.540 176.870 -0.332 0.000 1.049 179 L CA 0.219 54.668 54.840 -0.651 0.000 0.804 179 L CB 1.165 42.379 42.059 -1.407 0.000 1.195 179 L HN 0.559 nan 8.230 nan 0.000 0.428 180 T N 6.605 121.035 114.554 -0.207 0.000 2.772 180 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 180 T C -0.342 174.315 174.700 -0.072 0.000 0.994 180 T CA -0.234 61.795 62.100 -0.118 0.000 0.951 180 T CB 0.488 69.311 68.868 -0.076 0.000 0.933 180 T HN 0.400 nan 8.240 nan 0.000 0.447 181 L N 1.980 123.178 121.223 -0.041 0.000 2.301 181 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 181 L C 0.778 177.669 176.870 0.035 0.000 1.016 181 L CA -1.092 53.767 54.840 0.031 0.000 0.821 181 L CB 1.736 43.871 42.059 0.126 0.000 1.346 181 L HN 0.630 nan 8.230 nan 0.000 0.429 182 S N -0.762 114.976 115.700 0.064 0.000 2.614 182 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 182 S C 0.805 175.462 174.600 0.096 0.000 1.303 182 S CA -0.480 57.755 58.200 0.058 0.000 1.000 182 S CB 1.130 64.361 63.200 0.053 0.000 0.935 182 S HN 0.701 nan 8.310 nan 0.000 0.551 183 K N 0.759 121.204 120.400 0.074 0.000 2.057 183 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 183 K C 2.286 178.973 176.600 0.146 0.000 1.049 183 K CA 1.360 57.712 56.287 0.109 0.000 0.931 183 K CB -0.906 31.633 32.500 0.065 0.000 0.714 183 K HN 0.789 nan 8.250 nan 0.000 0.440 184 A N 1.743 124.619 122.820 0.094 0.000 1.883 184 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 184 A C 1.745 179.380 177.584 0.085 0.000 1.186 184 A CA 2.143 54.222 52.037 0.072 0.000 0.624 184 A CB -0.670 18.356 19.000 0.043 0.000 0.822 184 A HN 0.361 nan 8.150 nan 0.000 0.444 185 D N -1.755 118.718 120.400 0.122 0.000 2.104 185 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 185 D C 1.710 178.175 176.300 0.275 0.000 0.994 185 D CA 1.686 55.791 54.000 0.175 0.000 0.830 185 D CB -0.515 40.401 40.800 0.194 0.000 0.959 185 D HN 0.598 nan 8.370 nan 0.000 0.452 186 Y N 1.950 122.355 120.300 0.175 0.000 2.207 186 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 186 Y C 1.884 177.920 175.900 0.227 0.000 1.156 186 Y CA 1.594 59.833 58.100 0.232 0.000 1.182 186 Y CB 0.041 38.551 38.460 0.083 0.000 0.979 186 Y HN -0.010 nan 8.280 nan 0.000 0.521 187 E N -0.060 120.176 120.200 0.061 0.000 2.285 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 187 E C 1.802 178.344 176.600 -0.097 0.000 0.997 187 E CA 0.680 57.049 56.400 -0.053 0.000 0.845 187 E CB -0.134 29.589 29.700 0.038 0.000 0.782 187 E HN 0.525 nan 8.360 nan 0.000 0.491 188 K N 0.160 120.482 120.400 -0.131 0.000 2.439 188 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 188 K C 0.199 176.482 176.600 -0.528 0.000 1.041 188 K CA 0.609 56.697 56.287 -0.332 0.000 0.970 188 K CB 0.140 32.377 32.500 -0.437 0.000 0.773 188 K HN 0.197 nan 8.250 nan 0.000 0.479 189 H N -2.177 116.861 119.070 -0.053 0.000 2.907 189 H HA 0.215 4.771 4.556 -0.000 0.000 0.361 189 H C 0.324 175.583 175.328 -0.114 0.000 1.194 189 H CA -0.789 55.191 56.048 -0.114 0.000 1.152 189 H CB 2.059 31.707 29.762 -0.190 0.000 1.867 189 H HN -0.282 nan 8.280 nan 0.000 0.561 190 K N -0.047 120.327 120.400 -0.045 0.000 2.412 190 K HA 0.278 4.598 4.320 -0.000 0.000 0.201 190 K C -0.728 175.806 176.600 -0.111 0.000 1.275 190 K CA 0.277 56.552 56.287 -0.021 0.000 0.910 190 K CB 0.960 33.449 32.500 -0.018 0.000 1.346 190 K HN 0.301 nan 8.250 nan 0.000 0.490 191 V N 3.180 122.899 119.914 -0.324 0.000 2.318 191 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 191 V C -1.229 174.524 176.094 -0.569 0.000 1.030 191 V CA -0.654 61.459 62.300 -0.312 0.000 0.844 191 V CB 0.324 32.035 31.823 -0.187 0.000 1.015 191 V HN 0.110 nan 8.190 nan 0.000 0.460 192 Y N 3.120 123.161 120.300 -0.433 0.000 2.331 192 Y HA 0.745 5.295 4.550 -0.000 0.000 0.338 192 Y C 0.424 176.141 175.900 -0.306 0.000 0.976 192 Y CA -0.418 57.419 58.100 -0.438 0.000 1.137 192 Y CB 1.849 39.778 38.460 -0.884 0.000 1.172 192 Y HN 0.691 nan 8.280 nan 0.000 0.478 193 A N 2.114 124.964 122.820 0.050 0.000 2.449 193 A HA 0.692 5.012 4.320 -0.000 0.000 0.302 193 A C -1.521 176.006 177.584 -0.094 0.000 1.048 193 A CA -0.763 51.262 52.037 -0.019 0.000 0.708 193 A CB 1.137 20.095 19.000 -0.070 0.000 1.274 193 A HN 0.859 nan 8.150 nan 0.000 0.410 194 c N 2.095 120.530 118.600 -0.276 0.000 2.346 194 c HA 0.735 5.305 4.570 -0.000 0.000 0.326 194 c C -0.598 173.268 174.090 -0.374 0.000 1.224 194 c CA -0.321 55.640 56.329 -0.613 0.000 1.408 194 c CB 0.099 42.129 42.510 -0.799 0.000 2.089 194 c HN 0.903 nan 8.230 nan 0.000 0.456 195 E N 4.582 124.580 120.200 -0.336 0.000 2.129 195 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 195 E C -1.213 175.260 176.600 -0.212 0.000 0.900 195 E CA -0.292 55.977 56.400 -0.219 0.000 0.755 195 E CB 1.757 31.365 29.700 -0.154 0.000 1.117 195 E HN 0.689 nan 8.360 nan 0.000 0.410 196 V N 3.773 123.574 119.914 -0.187 0.000 2.398 196 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 196 V C 0.019 176.039 176.094 -0.124 0.000 1.026 196 V CA -0.567 61.628 62.300 -0.176 0.000 0.868 196 V CB 1.760 33.459 31.823 -0.206 0.000 0.982 196 V HN 0.666 nan 8.190 nan 0.000 0.443 197 T N 4.218 118.711 114.554 -0.102 0.000 2.792 197 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 197 T C -0.952 173.733 174.700 -0.024 0.000 0.990 197 T CA -0.340 61.722 62.100 -0.064 0.000 0.960 197 T CB 0.703 69.532 68.868 -0.065 0.000 0.939 197 T HN 0.904 nan 8.240 nan 0.000 0.439 198 H N 0.820 119.816 119.070 -0.123 0.000 3.085 198 H HA 0.288 4.844 4.556 -0.000 0.000 0.356 198 H C 0.877 176.168 175.328 -0.061 0.000 1.178 198 H CA -0.529 55.449 56.048 -0.117 0.000 1.214 198 H CB 1.617 31.270 29.762 -0.182 0.000 1.881 198 H HN 0.536 nan 8.280 nan 0.000 0.538 199 Q N 2.558 121.973 119.800 -0.642 0.000 2.156 199 Q HA -0.163 4.177 4.340 -0.000 0.000 0.211 199 Q C 1.644 177.581 176.000 -0.104 0.000 0.995 199 Q CA 2.322 57.916 55.803 -0.348 0.000 0.877 199 Q CB -0.434 28.071 28.738 -0.388 0.000 0.920 199 Q HN 0.919 nan 8.270 nan 0.000 0.416 200 G N -0.382 108.474 108.800 0.093 0.000 2.559 200 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 200 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 200 G C 0.148 175.131 174.900 0.138 0.000 1.126 200 G CA -0.014 45.220 45.100 0.223 0.000 0.778 200 G HN 0.122 nan 8.290 nan 0.000 0.543 201 L N 1.335 122.623 121.223 0.108 0.000 2.272 201 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 201 L C 1.712 178.587 176.870 0.009 0.000 1.032 201 L CA -0.389 54.476 54.840 0.041 0.000 0.810 201 L CB 1.324 43.395 42.059 0.020 0.000 1.205 201 L HN 0.139 nan 8.230 nan 0.000 0.422 202 S N 1.737 117.438 115.700 0.002 0.000 2.402 202 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 202 S C 0.762 175.352 174.600 -0.016 0.000 1.021 202 S CA 0.792 58.989 58.200 -0.007 0.000 0.974 202 S CB 0.054 63.251 63.200 -0.005 0.000 0.800 202 S HN 0.696 nan 8.310 nan 0.000 0.484 203 S N 1.270 116.957 115.700 -0.022 0.000 2.546 203 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 203 S C -3.333 171.244 174.600 -0.039 0.000 1.121 203 S CA -1.541 56.641 58.200 -0.030 0.000 0.887 203 S CB 1.618 64.801 63.200 -0.029 0.000 1.094 203 S HN 0.176 nan 8.310 nan 0.000 0.474 204 P HA 0.156 nan 4.420 nan 0.000 0.264 204 P C -0.694 176.562 177.300 -0.073 0.000 1.193 204 P CA -0.177 62.886 63.100 -0.061 0.000 0.763 204 P CB 0.399 32.060 31.700 -0.064 0.000 0.810 205 V N 4.255 124.114 119.914 -0.092 0.000 2.439 205 V HA 0.280 4.400 4.120 -0.000 0.000 0.282 205 V C 0.569 176.587 176.094 -0.126 0.000 1.039 205 V CA 0.092 62.329 62.300 -0.106 0.000 0.913 205 V CB 1.578 33.328 31.823 -0.120 0.000 0.983 205 V HN 0.571 nan 8.190 nan 0.000 0.460 206 T N 5.658 120.144 114.554 -0.114 0.000 2.792 206 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 206 T C -0.464 174.169 174.700 -0.111 0.000 0.990 206 T CA -0.779 61.249 62.100 -0.119 0.000 0.960 206 T CB 1.027 69.839 68.868 -0.094 0.000 0.939 206 T HN 0.364 nan 8.240 nan 0.000 0.439 207 K N 2.768 123.094 120.400 -0.122 0.000 2.274 207 K HA 0.671 4.991 4.320 -0.000 0.000 0.262 207 K C -0.248 176.339 176.600 -0.022 0.000 0.961 207 K CA -0.594 55.646 56.287 -0.078 0.000 0.833 207 K CB 1.791 34.229 32.500 -0.102 0.000 1.102 207 K HN 0.799 nan 8.250 nan 0.000 0.436 208 S N 1.565 117.285 115.700 0.032 0.000 2.661 208 S HA 0.868 5.338 4.470 -0.000 0.000 0.285 208 S C -0.646 174.068 174.600 0.190 0.000 1.138 208 S CA -0.873 57.355 58.200 0.047 0.000 0.855 208 S CB 1.334 64.519 63.200 -0.024 0.000 1.136 208 S HN 0.458 nan 8.310 nan 0.000 0.484 209 F N -1.312 118.726 119.950 0.148 0.000 2.686 209 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 209 F C -1.450 174.464 175.800 0.191 0.000 1.128 209 F CA -1.171 56.916 58.000 0.145 0.000 0.946 209 F CB 1.012 40.099 39.000 0.145 0.000 1.336 209 F HN 0.625 nan 8.300 nan 0.000 0.457 210 N N 1.913 120.845 118.700 0.387 0.000 2.446 210 N HA 0.336 5.076 4.740 -0.000 0.000 0.265 210 N C -0.583 175.180 175.510 0.421 0.000 0.975 210 N CA -0.998 52.223 53.050 0.285 0.000 0.928 210 N CB 1.719 40.297 38.487 0.153 0.000 1.160 210 N HN 0.557 nan 8.380 nan 0.000 0.495 211 R N 0.000 120.759 120.500 0.432 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.289 56.100 0.315 0.000 0.921 211 R CB 0.000 30.363 30.300 0.105 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535