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 3nab_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG LYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ GNTLSYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 2.337 122.914 120.570 0.011 0.000 2.421 2 I HA 0.142 4.238 4.170 -0.124 0.000 0.291 2 I C 0.468 176.600 176.117 0.025 0.000 1.089 2 I CA -0.086 61.227 61.300 0.021 0.000 1.354 2 I CB 0.745 38.759 38.000 0.023 0.000 1.413 2 I HN -0.044 nan 8.210 nan 0.000 0.513 3 Q N 6.875 126.695 119.800 0.033 0.000 2.293 3 Q HA 0.296 4.562 4.340 -0.124 0.000 0.263 3 Q C -0.431 175.598 176.000 0.048 0.000 1.002 3 Q CA -0.022 55.806 55.803 0.041 0.000 0.910 3 Q CB 1.469 30.233 28.738 0.044 0.000 1.185 3 Q HN 0.477 nan 8.270 nan 0.000 0.401 4 M N 2.871 122.501 119.600 0.051 0.000 2.080 4 M HA 0.229 4.635 4.480 -0.124 0.000 0.350 4 M C -0.174 176.176 176.300 0.083 0.000 1.173 4 M CA -0.394 54.939 55.300 0.054 0.000 1.052 4 M CB 0.739 33.355 32.600 0.028 0.000 1.577 4 M HN 0.354 nan 8.290 nan 0.000 0.455 5 T N 1.402 116.011 114.554 0.092 0.000 2.833 5 T HA 0.605 4.880 4.350 -0.124 0.000 0.297 5 T C -0.175 174.602 174.700 0.130 0.000 1.015 5 T CA -0.866 61.297 62.100 0.105 0.000 0.963 5 T CB 1.515 70.436 68.868 0.089 0.000 0.955 5 T HN 0.577 nan 8.240 nan 0.000 0.449 6 Q N 1.642 121.532 119.800 0.150 0.000 2.230 6 Q HA 0.662 4.928 4.340 -0.124 0.000 0.248 6 Q C -0.418 175.675 176.000 0.154 0.000 0.915 6 Q CA -0.734 55.183 55.803 0.189 0.000 0.900 6 Q CB 1.725 30.601 28.738 0.229 0.000 1.229 6 Q HN 0.743 nan 8.270 nan 0.000 0.439 7 S N 1.406 117.200 115.700 0.157 0.000 2.541 7 S HA 0.648 5.044 4.470 -0.124 0.000 0.280 7 S C -2.588 172.073 174.600 0.102 0.000 1.112 7 S CA -1.661 56.607 58.200 0.113 0.000 0.925 7 S CB 1.237 64.493 63.200 0.093 0.000 1.067 7 S HN 0.326 nan 8.310 nan 0.000 0.479 8 P HA 0.432 nan 4.420 nan 0.000 0.302 8 P C 0.316 177.666 177.300 0.083 0.000 1.307 8 P CA -0.387 62.756 63.100 0.072 0.000 0.754 8 P CB 0.428 32.162 31.700 0.057 0.000 1.298 9 S N -1.523 114.222 115.700 0.074 0.000 2.377 9 S HA 0.043 4.439 4.470 -0.124 0.000 0.223 9 S C 0.943 175.588 174.600 0.075 0.000 1.030 9 S CA 0.997 59.242 58.200 0.075 0.000 0.970 9 S CB -0.372 62.868 63.200 0.066 0.000 0.830 9 S HN 0.736 nan 8.310 nan 0.000 0.473 10 S N 0.466 116.209 115.700 0.072 0.000 2.588 10 S HA 0.786 5.182 4.470 -0.124 0.000 0.275 10 S C -1.270 173.380 174.600 0.083 0.000 1.130 10 S CA -1.057 57.194 58.200 0.085 0.000 0.855 10 S CB 1.905 65.156 63.200 0.085 0.000 1.116 10 S HN 0.279 nan 8.310 nan 0.000 0.472 11 L N -1.454 119.831 121.223 0.104 0.000 2.506 11 L HA 0.889 5.155 4.340 -0.124 0.000 0.257 11 L C -0.771 176.188 176.870 0.148 0.000 0.964 11 L CA -0.712 54.189 54.840 0.101 0.000 0.836 11 L CB 1.700 43.801 42.059 0.071 0.000 1.384 11 L HN 0.574 nan 8.230 nan 0.000 0.410 12 S N 0.791 116.585 115.700 0.157 0.000 2.525 12 S HA 0.965 5.361 4.470 -0.124 0.000 0.290 12 S C -0.231 174.477 174.600 0.179 0.000 1.152 12 S CA -0.030 58.294 58.200 0.207 0.000 1.072 12 S CB 1.535 64.891 63.200 0.261 0.000 1.027 12 S HN 1.102 nan 8.310 nan 0.000 0.500 13 A N 1.932 124.892 122.820 0.234 0.000 2.587 13 A HA 0.825 5.071 4.320 -0.124 0.000 0.293 13 A C -0.578 177.157 177.584 0.252 0.000 1.087 13 A CA -0.708 51.446 52.037 0.195 0.000 0.692 13 A CB 1.434 20.517 19.000 0.138 0.000 1.291 13 A HN 0.617 nan 8.150 nan 0.000 0.407 14 S N -0.441 115.354 115.700 0.158 0.000 2.638 14 S HA 0.530 4.925 4.470 -0.124 0.000 0.298 14 S C -0.045 174.650 174.600 0.158 0.000 1.111 14 S CA -0.554 57.741 58.200 0.158 0.000 1.027 14 S CB 1.577 64.817 63.200 0.066 0.000 1.064 14 S HN 0.745 nan 8.310 nan 0.000 0.525 15 V N 2.358 122.383 119.914 0.184 0.000 2.509 15 V HA 0.345 4.391 4.120 -0.124 0.000 0.297 15 V C 1.411 177.516 176.094 0.018 0.000 1.014 15 V CA 1.729 64.087 62.300 0.097 0.000 1.127 15 V CB -0.240 31.649 31.823 0.110 0.000 0.925 15 V HN 1.295 nan 8.190 nan 0.000 0.480 16 G N 3.916 112.696 108.800 -0.033 0.000 2.201 16 G HA2 -0.166 3.719 3.960 -0.124 0.000 0.212 16 G HA3 -0.166 3.719 3.960 -0.124 0.000 0.212 16 G C -0.075 174.790 174.900 -0.058 0.000 0.994 16 G CA -0.074 44.998 45.100 -0.047 0.000 0.644 16 G HN 0.653 nan 8.290 nan 0.000 0.508 17 D N 0.190 120.557 120.400 -0.055 0.000 2.357 17 D HA 0.454 5.020 4.640 -0.124 0.000 0.242 17 D C 0.830 177.069 176.300 -0.102 0.000 1.153 17 D CA -0.124 53.840 54.000 -0.060 0.000 0.918 17 D CB 0.629 41.408 40.800 -0.035 0.000 1.181 17 D HN 0.433 nan 8.370 nan 0.000 0.435 18 R N 0.884 121.327 120.500 -0.094 0.000 2.254 18 R HA 0.445 4.711 4.340 -0.124 0.000 0.318 18 R C -1.404 174.824 176.300 -0.121 0.000 1.031 18 R CA -0.476 55.553 56.100 -0.119 0.000 0.905 18 R CB 0.461 30.704 30.300 -0.095 0.000 1.050 18 R HN 0.142 nan 8.270 nan 0.000 0.456 19 V N 3.887 123.701 119.914 -0.167 0.000 2.540 19 V HA 0.410 4.455 4.120 -0.124 0.000 0.302 19 V C -0.261 175.718 176.094 -0.192 0.000 1.035 19 V CA -0.721 61.479 62.300 -0.167 0.000 0.873 19 V CB 1.981 33.683 31.823 -0.202 0.000 0.992 19 V HN 0.981 nan 8.190 nan 0.000 0.428 20 T N 2.747 117.212 114.554 -0.149 0.000 2.824 20 T HA 0.826 5.102 4.350 -0.124 0.000 0.282 20 T C -0.867 173.754 174.700 -0.132 0.000 0.993 20 T CA -0.529 61.481 62.100 -0.151 0.000 0.967 20 T CB 1.475 70.287 68.868 -0.093 0.000 0.960 20 T HN 0.364 nan 8.240 nan 0.000 0.441 21 I N 3.111 123.574 120.570 -0.179 0.000 2.465 21 I HA 0.478 4.573 4.170 -0.124 0.000 0.291 21 I C 0.516 176.650 176.117 0.028 0.000 1.014 21 I CA -0.878 60.365 61.300 -0.095 0.000 1.093 21 I CB 2.502 40.389 38.000 -0.187 0.000 1.267 21 I HN 0.940 nan 8.210 nan 0.000 0.431 22 T N 2.140 116.784 114.554 0.150 0.000 2.925 22 T HA 0.581 4.857 4.350 -0.124 0.000 0.285 22 T C -0.810 174.101 174.700 0.353 0.000 1.021 22 T CA -0.636 61.608 62.100 0.240 0.000 1.042 22 T CB 1.745 70.700 68.868 0.145 0.000 1.037 22 T HN 0.653 nan 8.240 nan 0.000 0.481 23 c N 2.884 121.718 118.600 0.390 0.000 2.446 23 c HA 0.733 5.228 4.570 -0.124 0.000 0.329 23 c C -0.319 173.945 174.090 0.290 0.000 1.166 23 c CA -0.708 55.816 56.329 0.324 0.000 1.341 23 c CB 0.550 43.217 42.510 0.261 0.000 1.970 23 c HN 1.127 nan 8.230 nan 0.000 0.452 24 R N 3.710 124.329 120.500 0.198 0.000 2.494 24 R HA 0.750 5.015 4.340 -0.124 0.000 0.305 24 R C -0.388 176.000 176.300 0.147 0.000 0.959 24 R CA -0.168 56.033 56.100 0.167 0.000 0.864 24 R CB 1.490 31.856 30.300 0.110 0.000 1.159 24 R HN 0.858 nan 8.270 nan 0.000 0.446 25 A N 1.976 124.896 122.820 0.167 0.000 2.306 25 A HA 0.235 4.481 4.320 -0.124 0.000 0.314 25 A C 0.999 178.635 177.584 0.086 0.000 1.164 25 A CA -0.316 51.795 52.037 0.124 0.000 0.822 25 A CB 1.176 20.273 19.000 0.162 0.000 1.130 25 A HN 0.962 nan 8.150 nan 0.000 0.496 26 S N 1.033 116.772 115.700 0.064 0.000 2.447 26 S HA -0.058 4.338 4.470 -0.124 0.000 0.233 26 S C 0.680 175.306 174.600 0.045 0.000 1.006 26 S CA 1.224 59.454 58.200 0.050 0.000 0.957 26 S CB -0.454 62.770 63.200 0.041 0.000 0.773 26 S HN 0.960 nan 8.310 nan 0.000 0.507 27 Q N -0.690 119.140 119.800 0.051 0.000 2.831 27 Q HA 0.619 4.885 4.340 -0.124 0.000 0.322 27 Q C -1.143 174.893 176.000 0.061 0.000 0.923 27 Q CA -1.030 54.800 55.803 0.046 0.000 0.767 27 Q CB 0.750 29.511 28.738 0.037 0.000 1.469 27 Q HN 0.013 nan 8.270 nan 0.000 0.496 28 S N 0.269 115.999 115.700 0.050 0.000 2.579 28 S HA 0.286 4.681 4.470 -0.124 0.000 0.275 28 S C 0.698 175.342 174.600 0.073 0.000 1.345 28 S CA 0.033 58.267 58.200 0.056 0.000 1.031 28 S CB 0.045 63.262 63.200 0.028 0.000 0.892 28 S HN 0.600 nan 8.310 nan 0.000 0.529 29 I N -2.034 118.588 120.570 0.087 0.000 4.665 29 I HA 0.421 4.516 4.170 -0.124 0.000 0.360 29 I C 0.758 176.821 176.117 -0.090 0.000 1.259 29 I CA -0.132 61.209 61.300 0.069 0.000 1.301 29 I CB -0.582 37.469 38.000 0.084 0.000 1.746 29 I HN 0.814 nan 8.210 nan 0.000 0.598 30 G N 3.311 112.054 108.800 -0.095 0.000 2.543 30 G HA2 -0.311 3.575 3.960 -0.124 0.000 0.286 30 G HA3 -0.311 3.575 3.960 -0.124 0.000 0.286 30 G C 0.288 175.085 174.900 -0.171 0.000 1.153 30 G CA 0.541 45.473 45.100 -0.279 0.000 0.968 30 G HN 0.280 nan 8.290 nan 0.000 0.544 31 L N 0.592 121.528 121.223 -0.478 0.000 2.766 31 L HA 0.307 4.573 4.340 -0.124 0.000 0.242 31 L C 0.430 177.253 176.870 -0.079 0.000 1.136 31 L CA -0.153 54.619 54.840 -0.114 0.000 0.933 31 L CB 0.298 42.333 42.059 -0.040 0.000 1.241 31 L HN 0.447 nan 8.230 nan 0.000 0.522 32 Y N 1.440 121.743 120.300 0.005 0.000 2.734 32 Y HA 0.316 4.791 4.550 -0.124 0.000 0.353 32 Y C 0.000 175.769 175.900 -0.219 0.000 1.244 32 Y CA -0.824 57.237 58.100 -0.064 0.000 1.950 32 Y CB -0.709 37.739 38.460 -0.019 0.000 2.028 32 Y HN 0.016 nan 8.280 nan 0.000 0.421 33 L N 1.255 122.341 121.223 -0.228 0.000 2.365 33 L HA 0.947 5.213 4.340 -0.124 0.000 0.273 33 L C -0.677 175.995 176.870 -0.330 0.000 1.000 33 L CA -0.748 53.804 54.840 -0.479 0.000 0.819 33 L CB 1.706 43.134 42.059 -1.052 0.000 1.284 33 L HN 0.262 nan 8.230 nan 0.000 0.418 34 A N 3.400 126.004 122.820 -0.360 0.000 2.380 34 A HA 0.799 5.044 4.320 -0.124 0.000 0.315 34 A C -2.040 175.287 177.584 -0.427 0.000 1.101 34 A CA -0.481 51.387 52.037 -0.282 0.000 0.771 34 A CB 0.807 19.699 19.000 -0.181 0.000 1.287 34 A HN 0.732 nan 8.150 nan 0.000 0.436 35 W N 0.146 121.319 121.300 -0.211 0.000 2.632 35 W HA 0.666 5.251 4.660 -0.124 0.000 0.328 35 W C -1.180 175.155 176.519 -0.306 0.000 1.044 35 W CA 0.028 57.325 57.345 -0.081 0.000 1.225 35 W CB 1.499 30.964 29.460 0.008 0.000 1.396 35 W HN 0.600 nan 8.180 nan 0.000 0.499 36 Y N 1.194 121.751 120.300 0.429 0.000 2.499 36 Y HA 0.361 4.836 4.550 -0.124 0.000 0.347 36 Y C -0.023 176.003 175.900 0.211 0.000 0.987 36 Y CA -1.363 56.900 58.100 0.272 0.000 1.044 36 Y CB 2.074 40.684 38.460 0.250 0.000 1.245 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.736 122.624 119.800 0.146 0.000 2.309 37 Q HA 0.441 4.707 4.340 -0.124 0.000 0.264 37 Q C -1.549 174.406 176.000 -0.074 0.000 1.008 37 Q CA -0.856 54.825 55.803 -0.204 0.000 0.853 37 Q CB 2.049 30.595 28.738 -0.321 0.000 1.314 37 Q HN 0.827 nan 8.270 nan 0.000 0.448 38 Q N 3.199 122.924 119.800 -0.125 0.000 2.285 38 Q HA 0.379 4.644 4.340 -0.124 0.000 0.269 38 Q C -1.510 174.463 176.000 -0.045 0.000 1.030 38 Q CA -0.612 55.182 55.803 -0.016 0.000 0.788 38 Q CB 1.720 30.526 28.738 0.113 0.000 1.266 38 Q HN 0.524 nan 8.270 nan 0.000 0.438 39 K N 3.402 123.791 120.400 -0.017 0.000 2.095 39 K HA 0.499 4.745 4.320 -0.124 0.000 0.252 39 K C -2.518 174.094 176.600 0.021 0.000 0.977 39 K CA -1.979 54.311 56.287 0.006 0.000 0.900 39 K CB 1.082 33.591 32.500 0.016 0.000 1.060 39 K HN 0.429 nan 8.250 nan 0.000 0.449 40 P HA -0.004 nan 4.420 nan 0.000 0.267 40 P C 0.496 177.809 177.300 0.021 0.000 1.209 40 P CA 0.678 63.797 63.100 0.031 0.000 0.763 40 P CB 0.454 32.176 31.700 0.037 0.000 0.816 41 G N 1.524 110.333 108.800 0.015 0.000 2.199 41 G HA2 -0.196 3.690 3.960 -0.124 0.000 0.254 41 G HA3 -0.196 3.690 3.960 -0.124 0.000 0.254 41 G C 0.064 174.965 174.900 0.002 0.000 0.982 41 G CA -0.095 45.010 45.100 0.007 0.000 0.632 41 G HN 0.527 nan 8.290 nan 0.000 0.529 42 K N 0.253 120.654 120.400 0.002 0.000 2.295 42 K HA 0.836 5.082 4.320 -0.124 0.000 0.239 42 K C 0.312 176.906 176.600 -0.011 0.000 0.991 42 K CA -0.144 56.142 56.287 -0.002 0.000 0.845 42 K CB 1.805 34.307 32.500 0.004 0.000 1.197 42 K HN 0.702 nan 8.250 nan 0.000 0.441 43 A N 2.157 124.968 122.820 -0.014 0.000 2.351 43 A HA 0.468 4.713 4.320 -0.124 0.000 0.257 43 A C -2.119 175.457 177.584 -0.013 0.000 1.087 43 A CA -0.990 51.031 52.037 -0.027 0.000 0.798 43 A CB -0.570 18.415 19.000 -0.025 0.000 1.033 43 A HN 0.379 nan 8.150 nan 0.000 0.488 44 P HA 0.290 nan 4.420 nan 0.000 0.271 44 P C -0.697 176.657 177.300 0.090 0.000 1.244 44 P CA -0.030 63.086 63.100 0.027 0.000 0.793 44 P CB 0.405 32.072 31.700 -0.054 0.000 0.984 45 K N 0.601 121.100 120.400 0.165 0.000 2.535 45 K HA 0.360 4.606 4.320 -0.124 0.000 0.250 45 K C -1.203 175.504 176.600 0.178 0.000 0.948 45 K CA -1.013 55.359 56.287 0.141 0.000 0.796 45 K CB 1.537 34.059 32.500 0.037 0.000 1.216 45 K HN 0.230 nan 8.250 nan 0.000 0.432 46 L N 4.326 125.633 121.223 0.139 0.000 2.462 46 L HA 0.065 4.330 4.340 -0.124 0.000 0.272 46 L C -0.054 176.748 176.870 -0.114 0.000 1.166 46 L CA 0.441 55.218 54.840 -0.105 0.000 0.880 46 L CB 0.436 42.459 42.059 -0.061 0.000 1.142 46 L HN 0.713 nan 8.230 nan 0.000 0.473 47 L N 5.805 126.929 121.223 -0.164 0.000 2.519 47 L HA 0.435 4.701 4.340 -0.124 0.000 0.194 47 L C 0.361 177.201 176.870 -0.051 0.000 1.072 47 L CA 0.841 55.587 54.840 -0.157 0.000 0.845 47 L CB 0.024 41.950 42.059 -0.223 0.000 1.138 47 L HN 0.517 nan 8.230 nan 0.000 0.487 48 I N -1.234 119.345 120.570 0.015 0.000 2.686 48 I HA 0.284 4.380 4.170 -0.124 0.000 0.295 48 I C -1.369 174.797 176.117 0.081 0.000 1.114 48 I CA -0.967 60.370 61.300 0.060 0.000 1.038 48 I CB 2.377 40.477 38.000 0.167 0.000 1.238 48 I HN 0.020 nan 8.210 nan 0.000 0.420 49 Y N 3.074 123.371 120.300 -0.004 0.000 2.605 49 Y HA 0.777 5.252 4.550 -0.124 0.000 0.343 49 Y C 0.386 176.301 175.900 0.025 0.000 1.036 49 Y CA -1.303 56.779 58.100 -0.030 0.000 1.065 49 Y CB 1.438 39.868 38.460 -0.048 0.000 1.288 49 Y HN 0.760 nan 8.280 nan 0.000 0.481 50 A N 0.970 123.879 122.820 0.150 0.000 2.822 50 A HA 0.070 4.316 4.320 -0.124 0.000 0.287 50 A C 1.557 179.170 177.584 0.048 0.000 1.479 50 A CA 2.085 54.194 52.037 0.120 0.000 0.779 50 A CB -2.242 16.853 19.000 0.157 0.000 1.022 50 A HN 2.822 nan 8.150 nan 0.000 0.532 51 A N -2.953 119.898 122.820 0.052 0.000 2.617 51 A HA -0.174 4.072 4.320 -0.124 0.000 0.236 51 A C 2.114 179.797 177.584 0.165 0.000 0.551 51 A CA 2.745 54.882 52.037 0.167 0.000 1.144 51 A CB -2.214 16.954 19.000 0.280 0.000 1.384 51 A HN 2.583 nan 8.150 nan 0.000 0.694 52 S N -2.027 113.694 115.700 0.035 0.000 2.911 52 S HA 0.529 4.925 4.470 -0.124 0.000 0.261 52 S C 0.068 174.596 174.600 -0.119 0.000 1.021 52 S CA 0.900 59.098 58.200 -0.003 0.000 1.222 52 S CB 0.065 63.276 63.200 0.020 0.000 1.171 52 S HN 1.091 nan 8.310 nan 0.000 0.669 53 S N 2.562 118.078 115.700 -0.306 0.000 2.465 53 S HA 0.425 4.820 4.470 -0.124 0.000 0.279 53 S C -0.306 174.000 174.600 -0.489 0.000 1.201 53 S CA -0.576 57.304 58.200 -0.534 0.000 1.053 53 S CB 0.832 63.376 63.200 -1.093 0.000 0.953 53 S HN 0.544 nan 8.310 nan 0.000 0.488 54 L N 3.963 125.061 121.223 -0.208 0.000 2.325 54 L HA 0.215 4.480 4.340 -0.124 0.000 0.284 54 L C 0.463 177.356 176.870 0.040 0.000 1.089 54 L CA -0.427 54.378 54.840 -0.058 0.000 0.836 54 L CB 0.841 42.899 42.059 -0.000 0.000 1.184 54 L HN 0.672 nan 8.230 nan 0.000 0.444 55 Q N 3.449 123.313 119.800 0.107 0.000 2.349 55 Q HA -0.041 4.225 4.340 -0.124 0.000 0.287 55 Q C 0.101 176.163 176.000 0.104 0.000 1.044 55 Q CA 0.559 56.476 55.803 0.190 0.000 0.918 55 Q CB 0.846 29.662 28.738 0.129 0.000 1.242 55 Q HN 0.636 nan 8.270 nan 0.000 0.405 56 S N 2.924 118.685 115.700 0.102 0.000 2.563 56 S HA 0.316 4.712 4.470 -0.124 0.000 0.294 56 S C 1.059 175.686 174.600 0.045 0.000 1.279 56 S CA 1.057 59.296 58.200 0.065 0.000 1.069 56 S CB -0.530 62.700 63.200 0.051 0.000 0.828 56 S HN 1.282 nan 8.310 nan 0.000 0.497 57 G N 2.916 111.741 108.800 0.043 0.000 2.241 57 G HA2 -0.240 3.646 3.960 -0.124 0.000 0.244 57 G HA3 -0.240 3.646 3.960 -0.124 0.000 0.244 57 G C 0.130 175.056 174.900 0.044 0.000 0.998 57 G CA 0.058 45.181 45.100 0.038 0.000 0.621 57 G HN 1.113 nan 8.290 nan 0.000 0.519 58 V N 3.129 123.068 119.914 0.042 0.000 2.530 58 V HA 0.423 4.469 4.120 -0.124 0.000 0.282 58 V C -1.307 174.861 176.094 0.125 0.000 1.048 58 V CA -1.192 61.136 62.300 0.045 0.000 0.997 58 V CB 1.146 32.952 31.823 -0.029 0.000 0.987 58 V HN 0.170 nan 8.190 nan 0.000 0.477 59 P HA 0.059 nan 4.420 nan 0.000 0.266 59 P C 0.786 178.210 177.300 0.207 0.000 1.195 59 P CA 0.058 63.277 63.100 0.198 0.000 0.768 59 P CB 0.490 32.319 31.700 0.215 0.000 0.838 60 S N 2.796 118.551 115.700 0.092 0.000 2.555 60 S HA -0.142 4.254 4.470 -0.124 0.000 0.230 60 S C 1.458 176.059 174.600 0.002 0.000 0.978 60 S CA 0.199 58.433 58.200 0.055 0.000 0.934 60 S CB -0.703 62.510 63.200 0.022 0.000 0.766 60 S HN 0.552 nan 8.310 nan 0.000 0.533 61 R N 0.035 120.499 120.500 -0.060 0.000 2.241 61 R HA 0.087 4.353 4.340 -0.124 0.000 0.224 61 R C -0.468 175.640 176.300 -0.320 0.000 1.101 61 R CA 0.447 56.420 56.100 -0.212 0.000 0.995 61 R CB -0.578 29.537 30.300 -0.307 0.000 0.870 61 R HN 0.394 nan 8.270 nan 0.000 0.463 62 F N 1.842 121.745 119.950 -0.079 0.000 2.404 62 F HA 0.314 4.766 4.527 -0.124 0.000 0.345 62 F C 0.429 176.168 175.800 -0.102 0.000 1.110 62 F CA -0.229 57.708 58.000 -0.106 0.000 1.130 62 F CB 1.695 40.653 39.000 -0.071 0.000 1.129 62 F HN 0.097 nan 8.300 nan 0.000 0.500 63 S N 1.772 117.492 115.700 0.033 0.000 2.537 63 S HA 0.880 5.276 4.470 -0.124 0.000 0.270 63 S C -0.779 173.790 174.600 -0.052 0.000 1.142 63 S CA -0.691 57.504 58.200 -0.008 0.000 0.870 63 S CB 1.609 64.792 63.200 -0.029 0.000 1.112 63 S HN 0.926 nan 8.310 nan 0.000 0.466 64 G N 0.471 109.271 108.800 -0.001 0.000 2.511 64 G HA2 0.804 4.690 3.960 -0.124 0.000 0.318 64 G HA3 0.804 4.690 3.960 -0.124 0.000 0.318 64 G C -0.626 174.333 174.900 0.098 0.000 1.210 64 G CA -0.405 44.732 45.100 0.062 0.000 0.969 64 G HN 1.810 nan 8.290 nan 0.000 0.484 65 S N -1.327 114.471 115.700 0.164 0.000 2.588 65 S HA 0.911 5.307 4.470 -0.124 0.000 0.269 65 S C -0.230 174.472 174.600 0.171 0.000 1.157 65 S CA 0.352 58.628 58.200 0.127 0.000 0.824 65 S CB 1.560 64.788 63.200 0.047 0.000 1.126 65 S HN 2.717 nan 8.310 nan 0.000 0.464 66 G N 0.377 109.209 108.800 0.052 0.000 2.440 66 G HA2 0.472 4.358 3.960 -0.124 0.000 0.684 66 G HA3 0.472 4.358 3.960 -0.124 0.000 0.684 66 G C -0.676 174.064 174.900 -0.265 0.000 1.309 66 G CA -0.025 44.975 45.100 -0.166 0.000 0.931 66 G HN 2.389 nan 8.290 nan 0.000 0.612 67 S N -1.165 114.166 115.700 -0.615 0.000 2.578 67 S HA 0.943 5.339 4.470 -0.124 0.000 0.272 67 S C 0.951 175.265 174.600 -0.476 0.000 1.145 67 S CA 0.663 58.625 58.200 -0.397 0.000 0.835 67 S CB 1.290 64.411 63.200 -0.132 0.000 1.104 67 S HN 3.031 nan 8.310 nan 0.000 0.458 68 G N 1.820 110.517 108.800 -0.172 0.000 2.889 68 G HA2 -0.375 3.511 3.960 -0.124 0.000 0.308 68 G HA3 -0.375 3.511 3.960 -0.124 0.000 0.308 68 G C 0.985 175.868 174.900 -0.028 0.000 1.248 68 G CA 1.644 46.694 45.100 -0.085 0.000 0.982 68 G HN 2.153 nan 8.290 nan 0.000 0.571 69 T N -2.296 112.179 114.554 -0.131 0.000 2.990 69 T HA 0.425 4.701 4.350 -0.124 0.000 0.249 69 T C 0.173 174.836 174.700 -0.062 0.000 1.039 69 T CA 1.227 63.324 62.100 -0.005 0.000 1.036 69 T CB 0.597 69.466 68.868 0.002 0.000 0.994 69 T HN 0.433 nan 8.240 nan 0.000 0.489 70 D N 0.922 121.101 120.400 -0.369 0.000 2.391 70 D HA 0.623 5.189 4.640 -0.124 0.000 0.245 70 D C -1.343 174.628 176.300 -0.548 0.000 1.069 70 D CA -0.433 53.412 54.000 -0.259 0.000 0.831 70 D CB 1.309 42.027 40.800 -0.136 0.000 1.204 70 D HN 0.233 nan 8.370 nan 0.000 0.503 71 F N 0.109 120.129 119.950 0.116 0.000 2.576 71 F HA 0.510 4.962 4.527 -0.124 0.000 0.313 71 F C 0.482 176.459 175.800 0.295 0.000 1.078 71 F CA -0.675 57.442 58.000 0.195 0.000 0.921 71 F CB 2.307 41.433 39.000 0.209 0.000 1.232 71 F HN -0.090 nan 8.300 nan 0.000 0.459 72 T N 3.030 117.844 114.554 0.434 0.000 2.876 72 T HA 0.595 4.871 4.350 -0.124 0.000 0.289 72 T C -1.614 173.104 174.700 0.030 0.000 1.014 72 T CA -0.515 61.716 62.100 0.219 0.000 0.986 72 T CB 1.879 70.788 68.868 0.068 0.000 1.021 72 T HN 0.440 nan 8.240 nan 0.000 0.458 73 L N 2.843 123.805 121.223 -0.435 0.000 2.313 73 L HA 0.700 4.965 4.340 -0.124 0.000 0.283 73 L C -0.471 176.132 176.870 -0.446 0.000 1.013 73 L CA 0.148 54.516 54.840 -0.787 0.000 0.816 73 L CB 1.515 42.539 42.059 -1.726 0.000 1.236 73 L HN 0.635 nan 8.230 nan 0.000 0.419 74 T N 6.282 120.651 114.554 -0.308 0.000 2.829 74 T HA 0.625 4.900 4.350 -0.124 0.000 0.280 74 T C -0.320 174.220 174.700 -0.268 0.000 0.999 74 T CA -0.178 61.776 62.100 -0.243 0.000 0.983 74 T CB 1.099 69.871 68.868 -0.161 0.000 0.968 74 T HN 0.430 nan 8.240 nan 0.000 0.446 75 I N 2.794 123.170 120.570 -0.323 0.000 2.420 75 I HA 0.211 4.307 4.170 -0.124 0.000 0.282 75 I C 1.334 177.249 176.117 -0.337 0.000 1.019 75 I CA -0.630 60.401 61.300 -0.449 0.000 1.130 75 I CB 1.803 39.470 38.000 -0.555 0.000 1.262 75 I HN 0.756 nan 8.210 nan 0.000 0.454 76 S N 2.515 118.036 115.700 -0.298 0.000 2.461 76 S HA -0.006 4.390 4.470 -0.124 0.000 0.228 76 S C 0.902 175.395 174.600 -0.178 0.000 1.005 76 S CA 0.203 58.284 58.200 -0.199 0.000 0.942 76 S CB 0.167 63.274 63.200 -0.154 0.000 0.776 76 S HN 0.576 nan 8.310 nan 0.000 0.514 77 S N 0.653 116.223 115.700 -0.216 0.000 2.413 77 S HA 0.382 4.777 4.470 -0.124 0.000 0.170 77 S C -0.778 173.700 174.600 -0.204 0.000 1.294 77 S CA -0.758 57.340 58.200 -0.170 0.000 1.201 77 S CB -0.116 63.009 63.200 -0.126 0.000 1.328 77 S HN 0.386 nan 8.310 nan 0.000 0.418 78 L N 4.203 125.290 121.223 -0.227 0.000 2.667 78 L HA 0.167 4.433 4.340 -0.124 0.000 0.278 78 L C 0.215 176.954 176.870 -0.219 0.000 1.217 78 L CA 1.439 56.105 54.840 -0.289 0.000 0.935 78 L CB 0.325 42.197 42.059 -0.312 0.000 1.193 78 L HN 0.587 nan 8.230 nan 0.000 0.493 79 Q N 6.401 126.064 119.800 -0.228 0.000 2.248 79 Q HA 0.372 4.638 4.340 -0.124 0.000 0.263 79 Q C -1.703 174.246 176.000 -0.086 0.000 1.007 79 Q CA -1.991 53.746 55.803 -0.109 0.000 0.877 79 Q CB 0.941 29.637 28.738 -0.071 0.000 1.315 79 Q HN 0.357 nan 8.270 nan 0.000 0.454 80 P HA -0.190 nan 4.420 nan 0.000 0.217 80 P C 0.764 178.212 177.300 0.246 0.000 1.148 80 P CA 1.390 64.647 63.100 0.262 0.000 0.828 80 P CB 0.309 32.112 31.700 0.173 0.000 0.783 81 E N -0.974 119.296 120.200 0.117 0.000 2.494 81 E HA -0.077 4.199 4.350 -0.124 0.000 0.193 81 E C 0.211 176.879 176.600 0.114 0.000 1.074 81 E CA 0.658 57.131 56.400 0.122 0.000 0.867 81 E CB -0.599 29.160 29.700 0.097 0.000 0.924 81 E HN 0.245 nan 8.360 nan 0.000 0.502 82 D N 0.365 120.765 120.400 0.001 0.000 2.360 82 D HA 0.074 4.639 4.640 -0.124 0.000 0.210 82 D C -0.338 175.959 176.300 -0.005 0.000 1.047 82 D CA -0.001 54.013 54.000 0.024 0.000 0.854 82 D CB -0.176 40.535 40.800 -0.150 0.000 0.936 82 D HN 0.110 nan 8.370 nan 0.000 0.514 83 F N 1.454 121.498 119.950 0.158 0.000 2.502 83 F HA 0.428 4.881 4.527 -0.123 0.000 0.371 83 F C 0.995 176.865 175.800 0.118 0.000 1.083 83 F CA -0.199 57.886 58.000 0.142 0.000 1.174 83 F CB 0.388 39.436 39.000 0.079 0.000 1.096 83 F HN -0.137 nan 8.300 nan 0.000 0.545 84 A N 1.812 124.796 122.820 0.275 0.000 2.428 84 A HA 0.694 4.940 4.320 -0.124 0.000 0.304 84 A C -1.022 176.563 177.584 0.001 0.000 1.085 84 A CA -0.898 51.175 52.037 0.060 0.000 0.605 84 A CB 0.503 19.425 19.000 -0.130 0.000 1.393 84 A HN 0.362 nan 8.150 nan 0.000 0.541 85 T N 0.646 115.083 114.554 -0.195 0.000 2.823 85 T HA 0.669 4.945 4.350 -0.124 0.000 0.279 85 T C -1.642 172.784 174.700 -0.456 0.000 0.998 85 T CA 0.192 62.172 62.100 -0.200 0.000 0.994 85 T CB 0.590 69.356 68.868 -0.168 0.000 0.960 85 T HN 0.378 nan 8.240 nan 0.000 0.448 86 Y N 1.558 121.754 120.300 -0.173 0.000 2.341 86 Y HA 0.544 5.020 4.550 -0.124 0.000 0.338 86 Y C -0.743 175.127 175.900 -0.051 0.000 0.965 86 Y CA -1.048 57.052 58.100 0.000 0.000 1.108 86 Y CB 1.209 39.729 38.460 0.100 0.000 1.180 86 Y HN 0.571 nan 8.280 nan 0.000 0.458 87 Y N 2.035 122.626 120.300 0.485 0.000 2.364 87 Y HA 0.513 4.988 4.550 -0.124 0.000 0.340 87 Y C 0.233 176.394 175.900 0.434 0.000 0.975 87 Y CA -1.457 56.895 58.100 0.419 0.000 1.089 87 Y CB 1.276 39.906 38.460 0.284 0.000 1.192 87 Y HN 0.764 nan 8.280 nan 0.000 0.454 88 c N 2.705 121.456 118.600 0.251 0.000 2.351 88 c HA 0.793 5.288 4.570 -0.124 0.000 0.359 88 c C -0.500 173.565 174.090 -0.042 0.000 1.193 88 c CA -0.567 55.565 56.329 -0.329 0.000 2.270 88 c CB 1.265 43.145 42.510 -1.050 0.000 2.369 88 c HN 0.879 nan 8.230 nan 0.000 0.553 89 Q N 2.117 121.789 119.800 -0.212 0.000 2.263 89 Q HA 0.362 4.628 4.340 -0.124 0.000 0.262 89 Q C -1.344 174.464 176.000 -0.320 0.000 0.984 89 Q CA -0.016 55.603 55.803 -0.308 0.000 0.813 89 Q CB 2.003 30.457 28.738 -0.473 0.000 1.299 89 Q HN 1.001 nan 8.270 nan 0.000 0.428 90 Q N 1.376 121.018 119.800 -0.263 0.000 2.293 90 Q HA 0.626 4.891 4.340 -0.124 0.000 0.251 90 Q C 0.327 176.286 176.000 -0.069 0.000 0.930 90 Q CA 0.138 55.841 55.803 -0.167 0.000 0.893 90 Q CB 1.198 29.880 28.738 -0.092 0.000 1.215 90 Q HN 0.710 nan 8.270 nan 0.000 0.425 91 G N 1.838 110.644 108.800 0.011 0.000 3.735 91 G HA2 -0.018 3.867 3.960 -0.124 0.000 0.283 91 G HA3 -0.018 3.867 3.960 -0.124 0.000 0.283 91 G C 0.481 175.497 174.900 0.193 0.000 1.007 91 G CA -0.129 45.035 45.100 0.108 0.000 0.821 91 G HN 0.662 nan 8.290 nan 0.000 0.505 92 N N 0.834 119.667 118.700 0.222 0.000 2.022 92 N HA -0.040 4.625 4.740 -0.124 0.000 0.194 92 N C 0.832 176.408 175.510 0.110 0.000 1.057 92 N CA 1.631 54.840 53.050 0.265 0.000 0.849 92 N CB 0.200 38.841 38.487 0.256 0.000 1.044 92 N HN 0.202 nan 8.380 nan 0.000 0.424 93 T N -0.347 114.244 114.554 0.060 0.000 2.901 93 T HA 0.473 4.749 4.350 -0.124 0.000 0.293 93 T C -0.446 174.163 174.700 -0.152 0.000 1.084 93 T CA -0.777 61.300 62.100 -0.038 0.000 1.008 93 T CB 1.669 70.523 68.868 -0.023 0.000 1.170 93 T HN 0.000 nan 8.240 nan 0.000 0.509 94 L N 1.603 122.669 121.223 -0.261 0.000 2.395 94 L HA 0.394 4.659 4.340 -0.124 0.000 0.269 94 L C 0.657 177.421 176.870 -0.176 0.000 1.133 94 L CA -0.630 54.000 54.840 -0.350 0.000 0.812 94 L CB 0.827 42.662 42.059 -0.374 0.000 1.125 94 L HN 0.662 nan 8.230 nan 0.000 0.452 95 S N 0.605 116.218 115.700 -0.145 0.000 2.592 95 S HA 0.258 4.653 4.470 -0.124 0.000 0.271 95 S C -0.439 174.064 174.600 -0.162 0.000 1.326 95 S CA -0.500 57.589 58.200 -0.185 0.000 1.024 95 S CB 0.284 63.433 63.200 -0.085 0.000 0.921 95 S HN 0.223 nan 8.310 nan 0.000 0.527 96 Y N 1.736 121.975 120.300 -0.102 0.000 2.610 96 Y HA 0.201 4.677 4.550 -0.124 0.000 0.332 96 Y C 1.475 177.248 175.900 -0.212 0.000 1.201 96 Y CA -0.162 57.827 58.100 -0.186 0.000 1.465 96 Y CB 0.380 38.702 38.460 -0.229 0.000 1.283 96 Y HN 0.605 nan 8.280 nan 0.000 0.563 97 T N 0.800 115.294 114.554 -0.099 0.000 2.886 97 T HA 0.575 4.851 4.350 -0.124 0.000 0.292 97 T C -0.990 173.571 174.700 -0.231 0.000 1.012 97 T CA -0.931 61.108 62.100 -0.101 0.000 0.982 97 T CB 0.859 69.718 68.868 -0.014 0.000 1.018 97 T HN 0.284 nan 8.240 nan 0.000 0.451 98 F N 1.374 121.317 119.950 -0.012 0.000 2.399 98 F HA 0.638 5.091 4.527 -0.123 0.000 0.334 98 F C 1.494 177.323 175.800 0.048 0.000 1.097 98 F CA -0.381 57.611 58.000 -0.012 0.000 1.076 98 F CB 1.265 40.210 39.000 -0.091 0.000 1.162 98 F HN 0.998 nan 8.300 nan 0.000 0.495 99 G N 1.163 110.127 108.800 0.273 0.000 2.699 99 G HA2 0.182 4.068 3.960 -0.124 0.000 0.246 99 G HA3 0.182 4.068 3.960 -0.124 0.000 0.246 99 G C 0.233 175.344 174.900 0.351 0.000 1.219 99 G CA -0.560 44.689 45.100 0.249 0.000 0.866 99 G HN 0.719 nan 8.290 nan 0.000 0.572 100 Q N -0.363 119.600 119.800 0.271 0.000 2.482 100 Q HA 0.376 4.641 4.340 -0.124 0.000 0.209 100 Q C 1.135 177.329 176.000 0.323 0.000 0.961 100 Q CA 0.366 56.335 55.803 0.277 0.000 0.945 100 Q CB -0.289 28.554 28.738 0.175 0.000 1.012 100 Q HN 1.509 nan 8.270 nan 0.000 0.515 101 G N -0.515 108.431 108.800 0.244 0.000 2.719 101 G HA2 -0.075 3.811 3.960 -0.124 0.000 0.686 101 G HA3 -0.075 3.811 3.960 -0.124 0.000 0.686 101 G C -0.725 174.148 174.900 -0.044 0.000 1.201 101 G CA -0.489 44.508 45.100 -0.173 0.000 0.768 101 G HN 0.094 nan 8.290 nan 0.000 0.629 102 T N 2.062 116.595 114.554 -0.034 0.000 2.792 102 T HA 0.557 4.833 4.350 -0.124 0.000 0.280 102 T C 0.247 174.999 174.700 0.087 0.000 0.990 102 T CA -0.556 61.587 62.100 0.071 0.000 0.960 102 T CB 1.689 70.637 68.868 0.133 0.000 0.939 102 T HN 0.707 nan 8.240 nan 0.000 0.439 103 K N 3.078 123.534 120.400 0.093 0.000 2.211 103 K HA 0.531 4.777 4.320 -0.124 0.000 0.275 103 K C -0.906 175.808 176.600 0.189 0.000 1.024 103 K CA -0.569 55.795 56.287 0.129 0.000 0.887 103 K CB 0.694 33.257 32.500 0.105 0.000 1.084 103 K HN 0.329 nan 8.250 nan 0.000 0.463 104 V N 5.098 125.172 119.914 0.267 0.000 2.348 104 V HA 0.207 4.253 4.120 -0.124 0.000 0.270 104 V C -0.313 176.029 176.094 0.413 0.000 1.037 104 V CA -0.499 61.978 62.300 0.295 0.000 0.872 104 V CB 0.914 32.889 31.823 0.253 0.000 1.002 104 V HN 0.854 nan 8.190 nan 0.000 0.464 105 E N 4.004 124.419 120.200 0.358 0.000 2.264 105 E HA 0.615 4.891 4.350 -0.124 0.000 0.260 105 E C -0.927 175.793 176.600 0.201 0.000 0.961 105 E CA -1.000 55.566 56.400 0.276 0.000 0.834 105 E CB 2.368 32.219 29.700 0.251 0.000 1.230 105 E HN 0.510 nan 8.360 nan 0.000 0.412 106 I N 1.904 122.371 120.570 -0.172 0.000 2.352 106 I HA 0.124 4.219 4.170 -0.124 0.000 0.290 106 I C 0.389 176.436 176.117 -0.117 0.000 1.036 106 I CA -0.642 60.429 61.300 -0.382 0.000 1.336 106 I CB 0.426 37.978 38.000 -0.747 0.000 1.407 106 I HN 0.113 nan 8.210 nan 0.000 0.497 107 K N 7.349 127.740 120.400 -0.015 0.000 2.382 107 K HA 0.349 4.595 4.320 -0.124 0.000 0.275 107 K C -0.156 176.288 176.600 -0.260 0.000 1.009 107 K CA 0.100 56.377 56.287 -0.016 0.000 0.970 107 K CB 0.808 33.347 32.500 0.064 0.000 0.934 107 K HN 0.803 nan 8.250 nan 0.000 0.479 108 R N -1.020 119.195 120.500 -0.475 0.000 2.829 108 R HA 0.393 4.658 4.340 -0.124 0.000 0.267 108 R C -0.722 175.423 176.300 -0.258 0.000 1.051 108 R CA -0.947 54.895 56.100 -0.429 0.000 0.927 108 R CB -0.205 29.749 30.300 -0.577 0.000 1.292 108 R HN 0.497 nan 8.270 nan 0.000 0.445 109 T N -0.810 113.666 114.554 -0.130 0.000 2.899 109 T HA 0.348 4.624 4.350 -0.124 0.000 0.295 109 T C 0.612 175.406 174.700 0.156 0.000 1.033 109 T CA -0.825 61.291 62.100 0.026 0.000 1.084 109 T CB 1.110 69.990 68.868 0.019 0.000 0.979 109 T HN 0.333 nan 8.240 nan 0.000 0.532 110 V N 1.848 121.899 119.914 0.229 0.000 2.720 110 V HA 0.385 4.431 4.120 -0.124 0.000 0.307 110 V C 0.733 176.983 176.094 0.261 0.000 1.071 110 V CA 0.454 62.931 62.300 0.294 0.000 1.199 110 V CB -0.310 31.618 31.823 0.176 0.000 0.900 110 V HN 1.258 nan 8.190 nan 0.000 0.494 111 A N 4.752 127.787 122.820 0.359 0.000 2.402 111 A HA 0.811 5.056 4.320 -0.124 0.000 0.291 111 A C -0.104 177.669 177.584 0.314 0.000 1.051 111 A CA -0.154 52.048 52.037 0.275 0.000 0.716 111 A CB 1.317 20.451 19.000 0.223 0.000 1.223 111 A HN 1.364 nan 8.150 nan 0.000 0.425 112 A N 4.365 127.311 122.820 0.211 0.000 2.440 112 A HA 0.676 4.922 4.320 -0.124 0.000 0.251 112 A C -2.161 175.450 177.584 0.044 0.000 1.089 112 A CA -1.264 50.852 52.037 0.131 0.000 0.779 112 A CB -0.363 18.698 19.000 0.102 0.000 1.022 112 A HN 0.607 nan 8.150 nan 0.000 0.492 113 P HA 0.078 nan 4.420 nan 0.000 0.268 113 P C -0.255 177.022 177.300 -0.039 0.000 1.204 113 P CA 0.109 63.193 63.100 -0.026 0.000 0.768 113 P CB 0.635 32.173 31.700 -0.269 0.000 0.842 114 S N 1.501 117.215 115.700 0.023 0.000 2.528 114 S HA 0.253 4.649 4.470 -0.124 0.000 0.277 114 S C 0.250 174.731 174.600 -0.199 0.000 1.297 114 S CA -0.433 57.712 58.200 -0.093 0.000 1.052 114 S CB 0.250 63.501 63.200 0.085 0.000 0.917 114 S HN 0.215 nan 8.310 nan 0.000 0.492 115 V N 4.777 124.397 119.914 -0.489 0.000 2.495 115 V HA 0.615 4.660 4.120 -0.124 0.000 0.298 115 V C -0.899 174.749 176.094 -0.742 0.000 1.031 115 V CA -0.596 61.459 62.300 -0.409 0.000 0.871 115 V CB 0.995 32.646 31.823 -0.287 0.000 0.988 115 V HN 0.754 nan 8.190 nan 0.000 0.432 116 F N 4.003 123.884 119.950 -0.115 0.000 2.576 116 F HA 0.678 5.129 4.527 -0.127 0.000 0.313 116 F C -0.254 175.319 175.800 -0.378 0.000 1.078 116 F CA -0.669 57.169 58.000 -0.270 0.000 0.921 116 F CB 2.018 40.824 39.000 -0.323 0.000 1.232 116 F HN 0.311 nan 8.300 nan 0.000 0.459 117 I N 2.441 122.838 120.570 -0.288 0.000 2.509 117 I HA 0.572 4.668 4.170 -0.124 0.000 0.293 117 I C -1.758 174.137 176.117 -0.371 0.000 1.020 117 I CA -0.736 60.475 61.300 -0.148 0.000 1.088 117 I CB 1.389 39.485 38.000 0.160 0.000 1.267 117 I HN 0.450 nan 8.210 nan 0.000 0.430 118 F N 7.468 127.561 119.950 0.238 0.000 2.477 118 F HA 0.543 4.988 4.527 -0.138 0.000 0.335 118 F C -2.227 173.551 175.800 -0.038 0.000 1.130 118 F CA -2.417 55.620 58.000 0.062 0.000 0.948 118 F CB 0.995 40.022 39.000 0.045 0.000 1.154 118 F HN 0.256 nan 8.300 nan 0.000 0.439 119 P HA 0.158 nan 4.420 nan 0.000 0.271 119 P C -2.545 174.639 177.300 -0.193 0.000 1.233 119 P CA -1.133 61.676 63.100 -0.486 0.000 0.789 119 P CB -0.174 31.000 31.700 -0.876 0.000 0.951 120 P HA 0.057 nan 4.420 nan 0.000 0.269 120 P C -0.106 177.085 177.300 -0.181 0.000 1.209 120 P CA -0.004 62.939 63.100 -0.262 0.000 0.776 120 P CB 0.105 31.505 31.700 -0.499 0.000 0.876 121 S N 0.854 116.474 115.700 -0.132 0.000 2.603 121 S HA 0.118 4.514 4.470 -0.124 0.000 0.268 121 S C 0.786 175.338 174.600 -0.081 0.000 1.317 121 S CA -0.386 57.758 58.200 -0.092 0.000 1.012 121 S CB 0.448 63.602 63.200 -0.077 0.000 0.926 121 S HN 0.352 nan 8.310 nan 0.000 0.539 122 D N 1.505 121.874 120.400 -0.051 0.000 2.144 122 D HA -0.098 4.468 4.640 -0.124 0.000 0.199 122 D C 1.736 178.015 176.300 -0.035 0.000 0.984 122 D CA 1.559 55.540 54.000 -0.032 0.000 0.834 122 D CB -0.346 40.445 40.800 -0.015 0.000 0.955 122 D HN 0.770 nan 8.370 nan 0.000 0.465 123 E N 0.920 121.096 120.200 -0.040 0.000 2.070 123 E HA -0.226 4.050 4.350 -0.124 0.000 0.197 123 E C 2.068 178.642 176.600 -0.045 0.000 1.004 123 E CA 1.081 57.459 56.400 -0.038 0.000 0.805 123 E CB -0.220 29.457 29.700 -0.039 0.000 0.744 123 E HN 0.324 nan 8.360 nan 0.000 0.451 124 Q N 0.434 120.196 119.800 -0.062 0.000 2.084 124 Q HA -0.153 4.113 4.340 -0.124 0.000 0.202 124 Q C 2.162 178.121 176.000 -0.068 0.000 0.978 124 Q CA 1.055 56.816 55.803 -0.071 0.000 0.844 124 Q CB -0.069 28.611 28.738 -0.097 0.000 0.898 124 Q HN 0.318 nan 8.270 nan 0.000 0.426 125 L N 0.454 121.633 121.223 -0.073 0.000 2.127 125 L HA -0.224 4.042 4.340 -0.124 0.000 0.211 125 L C 2.374 179.230 176.870 -0.022 0.000 1.089 125 L CA 1.331 56.139 54.840 -0.054 0.000 0.757 125 L CB -0.331 41.708 42.059 -0.034 0.000 0.899 125 L HN 0.187 nan 8.230 nan 0.000 0.434 126 K N -0.004 120.384 120.400 -0.020 0.000 2.103 126 K HA -0.164 4.082 4.320 -0.124 0.000 0.207 126 K C 2.218 178.811 176.600 -0.012 0.000 1.048 126 K CA 1.725 58.006 56.287 -0.011 0.000 0.930 126 K CB -0.238 32.255 32.500 -0.012 0.000 0.716 126 K HN 0.372 nan 8.250 nan 0.000 0.444 127 S N -0.431 115.257 115.700 -0.020 0.000 2.515 127 S HA 0.009 4.405 4.470 -0.124 0.000 0.231 127 S C 1.403 175.993 174.600 -0.016 0.000 0.987 127 S CA 0.678 58.867 58.200 -0.019 0.000 0.936 127 S CB -0.055 63.130 63.200 -0.025 0.000 0.766 127 S HN 0.467 nan 8.310 nan 0.000 0.528 128 G N -0.254 108.537 108.800 -0.015 0.000 2.132 128 G HA2 -0.175 3.711 3.960 -0.124 0.000 0.234 128 G HA3 -0.175 3.711 3.960 -0.124 0.000 0.234 128 G C 0.052 174.946 174.900 -0.011 0.000 0.989 128 G CA 0.148 45.245 45.100 -0.005 0.000 0.676 128 G HN 0.707 nan 8.290 nan 0.000 0.522 129 T N 0.007 114.540 114.554 -0.034 0.000 2.893 129 T HA 0.777 5.053 4.350 -0.124 0.000 0.291 129 T C -0.136 174.500 174.700 -0.106 0.000 1.028 129 T CA 0.318 62.389 62.100 -0.049 0.000 0.995 129 T CB 2.062 70.903 68.868 -0.045 0.000 1.051 129 T HN 1.467 nan 8.240 nan 0.000 0.470 130 A N 1.916 124.650 122.820 -0.143 0.000 2.311 130 A HA 0.724 4.969 4.320 -0.124 0.000 0.306 130 A C -0.182 177.250 177.584 -0.254 0.000 1.189 130 A CA -0.660 51.195 52.037 -0.303 0.000 0.791 130 A CB 0.842 19.510 19.000 -0.554 0.000 1.172 130 A HN 0.646 nan 8.150 nan 0.000 0.481 131 S N 1.315 116.873 115.700 -0.237 0.000 2.433 131 S HA 0.531 4.927 4.470 -0.124 0.000 0.310 131 S C -0.197 174.304 174.600 -0.166 0.000 1.097 131 S CA -0.459 57.639 58.200 -0.170 0.000 1.103 131 S CB 1.200 64.338 63.200 -0.104 0.000 0.992 131 S HN 0.599 nan 8.310 nan 0.000 0.469 132 V N 3.896 123.704 119.914 -0.176 0.000 2.427 132 V HA 0.529 4.575 4.120 -0.124 0.000 0.286 132 V C -0.189 175.968 176.094 0.104 0.000 1.034 132 V CA -0.721 61.548 62.300 -0.052 0.000 0.893 132 V CB 1.454 33.197 31.823 -0.132 0.000 0.982 132 V HN 0.612 nan 8.190 nan 0.000 0.452 133 V N 3.755 123.903 119.914 0.389 0.000 2.495 133 V HA 0.413 4.459 4.120 -0.124 0.000 0.298 133 V C -0.180 176.337 176.094 0.705 0.000 1.031 133 V CA -0.456 62.165 62.300 0.535 0.000 0.871 133 V CB 1.750 33.808 31.823 0.391 0.000 0.988 133 V HN 1.059 nan 8.190 nan 0.000 0.432 134 c N 7.081 126.061 118.600 0.634 0.000 2.351 134 c HA 0.835 5.331 4.570 -0.124 0.000 0.326 134 c C -0.574 173.675 174.090 0.265 0.000 1.272 134 c CA -0.591 55.909 56.329 0.286 0.000 1.650 134 c CB 0.474 42.876 42.510 -0.181 0.000 2.257 134 c HN 0.867 nan 8.230 nan 0.000 0.505 135 L N 6.642 128.030 121.223 0.274 0.000 2.341 135 L HA 0.788 5.053 4.340 -0.124 0.000 0.278 135 L C -1.367 175.648 176.870 0.241 0.000 1.005 135 L CA -0.188 54.846 54.840 0.323 0.000 0.818 135 L CB 1.446 43.803 42.059 0.497 0.000 1.259 135 L HN 0.590 nan 8.230 nan 0.000 0.418 136 L N 4.948 126.295 121.223 0.206 0.000 2.298 136 L HA 0.519 4.785 4.340 -0.124 0.000 0.284 136 L C -0.388 176.701 176.870 0.365 0.000 1.013 136 L CA -0.108 54.831 54.840 0.166 0.000 0.824 136 L CB 1.038 43.057 42.059 -0.068 0.000 1.221 136 L HN 0.644 nan 8.230 nan 0.000 0.418 137 N N 2.570 121.475 118.700 0.341 0.000 2.421 137 N HA 0.332 4.997 4.740 -0.124 0.000 0.285 137 N C -0.595 175.089 175.510 0.290 0.000 1.027 137 N CA -0.359 52.884 53.050 0.322 0.000 0.918 137 N CB 0.592 39.294 38.487 0.358 0.000 1.152 137 N HN 0.533 nan 8.380 nan 0.000 0.485 138 N N 1.637 120.444 118.700 0.178 0.000 2.614 138 N HA -0.239 4.427 4.740 -0.124 0.000 0.276 138 N C -1.377 174.220 175.510 0.146 0.000 1.119 138 N CA 0.565 53.663 53.050 0.079 0.000 0.742 138 N CB -1.284 37.248 38.487 0.075 0.000 0.900 138 N HN 0.415 nan 8.380 nan 0.000 0.549 139 F N -0.850 119.150 119.950 0.083 0.000 2.598 139 F HA 0.844 5.295 4.527 -0.126 0.000 0.327 139 F C -0.577 175.393 175.800 0.284 0.000 1.057 139 F CA -1.410 56.618 58.000 0.046 0.000 0.957 139 F CB 1.293 40.122 39.000 -0.285 0.000 1.278 139 F HN 0.058 nan 8.300 nan 0.000 0.484 140 Y N 2.234 122.774 120.300 0.401 0.000 2.480 140 Y HA 0.508 4.983 4.550 -0.124 0.000 0.329 140 Y C -2.931 173.255 175.900 0.476 0.000 1.127 140 Y CA -2.054 56.284 58.100 0.396 0.000 1.037 140 Y CB 2.541 41.113 38.460 0.187 0.000 1.320 140 Y HN 0.529 nan 8.280 nan 0.000 0.446 141 P HA 0.225 nan 4.420 nan 0.000 0.297 141 P C -0.012 177.267 177.300 -0.035 0.000 1.303 141 P CA -0.057 62.559 63.100 -0.806 0.000 0.753 141 P CB 1.198 32.517 31.700 -0.635 0.000 1.281 142 R N -0.463 119.869 120.500 -0.281 0.000 2.115 142 R HA -0.084 4.182 4.340 -0.124 0.000 0.230 142 R C 0.207 176.536 176.300 0.049 0.000 1.111 142 R CA 1.034 56.906 56.100 -0.381 0.000 0.976 142 R CB -0.513 29.265 30.300 -0.870 0.000 0.870 142 R HN 0.435 nan 8.270 nan 0.000 0.445 143 E N 0.361 120.555 120.200 -0.010 0.000 2.417 143 E HA 0.240 4.516 4.350 -0.124 0.000 0.261 143 E C -1.014 175.635 176.600 0.082 0.000 1.000 143 E CA 0.702 57.102 56.400 0.001 0.000 0.919 143 E CB 1.324 30.989 29.700 -0.059 0.000 0.955 143 E HN 0.393 nan 8.360 nan 0.000 0.455 144 A N 3.464 126.290 122.820 0.010 0.000 2.540 144 A HA 0.479 4.725 4.320 -0.124 0.000 0.297 144 A C -1.123 176.407 177.584 -0.091 0.000 1.056 144 A CA -0.895 51.101 52.037 -0.069 0.000 0.700 144 A CB 1.410 20.200 19.000 -0.351 0.000 1.280 144 A HN 0.375 nan 8.150 nan 0.000 0.398 145 K N 2.337 122.678 120.400 -0.098 0.000 2.265 145 K HA 0.618 4.863 4.320 -0.124 0.000 0.267 145 K C -1.420 175.103 176.600 -0.128 0.000 0.994 145 K CA -0.295 55.939 56.287 -0.088 0.000 0.860 145 K CB 1.299 33.758 32.500 -0.069 0.000 1.099 145 K HN 0.502 nan 8.250 nan 0.000 0.448 146 V N 4.918 124.755 119.914 -0.127 0.000 2.384 146 V HA 0.318 4.363 4.120 -0.124 0.000 0.287 146 V C -0.449 175.536 176.094 -0.182 0.000 1.020 146 V CA -0.817 61.366 62.300 -0.195 0.000 0.850 146 V CB 1.477 33.173 31.823 -0.212 0.000 0.987 146 V HN 0.736 nan 8.190 nan 0.000 0.436 147 Q N 3.196 122.859 119.800 -0.228 0.000 2.340 147 Q HA 0.415 4.681 4.340 -0.124 0.000 0.268 147 Q C -1.543 174.334 176.000 -0.206 0.000 1.031 147 Q CA -0.475 55.242 55.803 -0.143 0.000 0.804 147 Q CB 2.867 31.559 28.738 -0.077 0.000 1.286 147 Q HN 0.738 nan 8.270 nan 0.000 0.448 148 W N 2.366 123.661 121.300 -0.010 0.000 2.351 148 W HA 0.347 4.937 4.660 -0.118 0.000 0.311 148 W C 0.103 176.594 176.519 -0.047 0.000 1.168 148 W CA -0.391 56.949 57.345 -0.009 0.000 1.200 148 W CB 1.090 30.563 29.460 0.022 0.000 1.221 148 W HN 0.206 nan 8.180 nan 0.000 0.519 149 K N 2.624 123.127 120.400 0.172 0.000 2.292 149 K HA 0.609 4.855 4.320 -0.124 0.000 0.257 149 K C -1.194 175.366 176.600 -0.067 0.000 0.940 149 K CA -0.945 55.357 56.287 0.025 0.000 0.811 149 K CB 2.248 34.728 32.500 -0.033 0.000 1.120 149 K HN 0.140 nan 8.250 nan 0.000 0.428 150 V N 2.963 122.758 119.914 -0.199 0.000 2.409 150 V HA 0.119 4.165 4.120 -0.124 0.000 0.291 150 V C -0.359 175.491 176.094 -0.407 0.000 1.020 150 V CA -0.684 61.330 62.300 -0.477 0.000 0.848 150 V CB 1.407 32.848 31.823 -0.637 0.000 0.990 150 V HN 0.858 nan 8.190 nan 0.000 0.430 151 D N 3.974 124.146 120.400 -0.380 0.000 2.751 151 D HA -0.206 4.360 4.640 -0.124 0.000 0.233 151 D C 0.857 177.068 176.300 -0.148 0.000 1.149 151 D CA 1.223 55.097 54.000 -0.211 0.000 0.682 151 D CB -0.954 39.768 40.800 -0.130 0.000 1.068 151 D HN 0.892 nan 8.370 nan 0.000 0.429 152 N N -2.953 115.658 118.700 -0.148 0.000 2.741 152 N HA -0.240 4.425 4.740 -0.124 0.000 0.251 152 N C -0.048 175.413 175.510 -0.082 0.000 1.112 152 N CA 1.322 54.312 53.050 -0.099 0.000 0.750 152 N CB -1.143 37.300 38.487 -0.074 0.000 1.119 152 N HN 0.549 nan 8.380 nan 0.000 0.561 153 A N 0.680 123.439 122.820 -0.101 0.000 2.303 153 A HA 0.584 4.830 4.320 -0.124 0.000 0.320 153 A C 0.492 178.041 177.584 -0.057 0.000 1.192 153 A CA -0.495 51.497 52.037 -0.076 0.000 0.821 153 A CB 1.058 20.005 19.000 -0.087 0.000 1.188 153 A HN 0.261 nan 8.150 nan 0.000 0.492 154 L N 2.745 123.951 121.223 -0.028 0.000 2.540 154 L HA 0.035 4.301 4.340 -0.124 0.000 0.276 154 L C 0.049 176.926 176.870 0.012 0.000 1.212 154 L CA 0.093 54.934 54.840 0.000 0.000 0.893 154 L CB 0.563 42.623 42.059 0.001 0.000 1.138 154 L HN 0.708 nan 8.230 nan 0.000 0.491 155 Q N 2.960 122.793 119.800 0.056 0.000 2.227 155 Q HA 0.448 4.714 4.340 -0.124 0.000 0.245 155 Q C -0.889 175.154 176.000 0.072 0.000 0.926 155 Q CA -0.348 55.490 55.803 0.058 0.000 0.895 155 Q CB 2.002 30.794 28.738 0.090 0.000 1.230 155 Q HN 0.569 nan 8.270 nan 0.000 0.450 156 S N -0.676 115.053 115.700 0.048 0.000 2.575 156 S HA 0.599 4.995 4.470 -0.124 0.000 0.278 156 S C 0.407 175.031 174.600 0.039 0.000 1.139 156 S CA -0.244 57.985 58.200 0.049 0.000 0.954 156 S CB 1.771 64.991 63.200 0.034 0.000 1.054 156 S HN 0.870 nan 8.310 nan 0.000 0.483 157 G N 2.460 111.288 108.800 0.046 0.000 2.162 157 G HA2 -0.282 3.604 3.960 -0.124 0.000 0.260 157 G HA3 -0.282 3.604 3.960 -0.124 0.000 0.260 157 G C 0.104 175.019 174.900 0.025 0.000 0.976 157 G CA 0.408 45.528 45.100 0.034 0.000 0.655 157 G HN 0.880 nan 8.290 nan 0.000 0.533 158 N N -0.174 118.537 118.700 0.018 0.000 2.291 158 N HA 0.373 5.038 4.740 -0.124 0.000 0.244 158 N C 0.165 175.651 175.510 -0.039 0.000 1.216 158 N CA 0.573 53.616 53.050 -0.011 0.000 0.879 158 N CB 0.282 38.754 38.487 -0.025 0.000 1.167 158 N HN 0.950 nan 8.380 nan 0.000 0.515 159 S N -0.977 114.732 115.700 0.014 0.000 2.595 159 S HA 0.635 5.031 4.470 -0.124 0.000 0.281 159 S C -1.065 173.591 174.600 0.094 0.000 1.117 159 S CA -0.730 57.495 58.200 0.042 0.000 0.873 159 S CB 2.434 65.718 63.200 0.140 0.000 1.108 159 S HN 0.130 nan 8.310 nan 0.000 0.477 160 Q N 0.538 120.405 119.800 0.112 0.000 2.397 160 Q HA 0.545 4.811 4.340 -0.124 0.000 0.275 160 Q C -1.315 174.769 176.000 0.140 0.000 1.090 160 Q CA -0.790 55.076 55.803 0.106 0.000 0.809 160 Q CB 2.651 31.431 28.738 0.070 0.000 1.362 160 Q HN 0.882 nan 8.270 nan 0.000 0.431 161 E N -0.156 120.117 120.200 0.121 0.000 2.369 161 E HA 0.765 5.041 4.350 -0.124 0.000 0.270 161 E C -1.207 175.455 176.600 0.104 0.000 0.909 161 E CA -0.895 55.582 56.400 0.128 0.000 0.775 161 E CB 2.082 31.858 29.700 0.128 0.000 1.270 161 E HN 0.542 nan 8.360 nan 0.000 0.445 162 S N 0.182 115.949 115.700 0.111 0.000 2.588 162 S HA 0.700 5.096 4.470 -0.124 0.000 0.275 162 S C -0.941 173.732 174.600 0.121 0.000 1.130 162 S CA -0.780 57.480 58.200 0.100 0.000 0.855 162 S CB 1.628 64.878 63.200 0.083 0.000 1.116 162 S HN 0.402 nan 8.310 nan 0.000 0.472 163 V N 1.782 121.765 119.914 0.116 0.000 2.735 163 V HA 0.675 4.721 4.120 -0.124 0.000 0.310 163 V C 0.616 176.789 176.094 0.131 0.000 1.061 163 V CA -0.568 61.819 62.300 0.143 0.000 0.913 163 V CB 1.946 33.847 31.823 0.131 0.000 1.005 163 V HN 1.193 nan 8.190 nan 0.000 0.428 164 T N 0.437 115.071 114.554 0.135 0.000 2.788 164 T HA 0.399 4.675 4.350 -0.124 0.000 0.287 164 T C 0.011 174.798 174.700 0.145 0.000 1.007 164 T CA -0.630 61.531 62.100 0.102 0.000 1.005 164 T CB 0.846 69.746 68.868 0.054 0.000 1.012 164 T HN 0.568 nan 8.240 nan 0.000 0.530 165 E N 0.788 121.035 120.200 0.078 0.000 2.392 165 E HA 0.127 4.403 4.350 -0.124 0.000 0.256 165 E C 0.314 176.851 176.600 -0.104 0.000 1.145 165 E CA -0.269 56.161 56.400 0.051 0.000 0.929 165 E CB 0.361 30.075 29.700 0.024 0.000 0.998 165 E HN 0.625 nan 8.360 nan 0.000 0.442 166 Q N 0.956 120.600 119.800 -0.260 0.000 2.286 166 Q HA -0.051 4.215 4.340 -0.124 0.000 0.290 166 Q C -0.379 175.450 176.000 -0.286 0.000 1.049 166 Q CA 0.411 55.914 55.803 -0.499 0.000 0.923 166 Q CB 0.267 28.698 28.738 -0.512 0.000 1.183 166 Q HN 0.348 nan 8.270 nan 0.000 0.383 167 D N 0.510 120.745 120.400 -0.275 0.000 2.458 167 D HA -0.060 4.505 4.640 -0.124 0.000 0.243 167 D C 0.872 177.077 176.300 -0.158 0.000 1.146 167 D CA 0.368 54.265 54.000 -0.172 0.000 0.877 167 D CB 0.811 41.523 40.800 -0.148 0.000 1.176 167 D HN 0.514 nan 8.370 nan 0.000 0.461 168 S N 3.446 119.079 115.700 -0.111 0.000 2.423 168 S HA -0.158 4.238 4.470 -0.124 0.000 0.231 168 S C 1.516 176.061 174.600 -0.092 0.000 1.014 168 S CA 0.598 58.740 58.200 -0.096 0.000 0.965 168 S CB -0.042 63.121 63.200 -0.061 0.000 0.785 168 S HN 0.474 nan 8.310 nan 0.000 0.495 169 K N 1.368 121.717 120.400 -0.086 0.000 2.020 169 K HA -0.027 4.218 4.320 -0.124 0.000 0.206 169 K C 1.399 177.941 176.600 -0.097 0.000 1.038 169 K CA 1.565 57.807 56.287 -0.076 0.000 0.947 169 K CB -0.236 32.230 32.500 -0.056 0.000 0.744 169 K HN 0.604 nan 8.250 nan 0.000 0.442 170 D N -1.314 119.019 120.400 -0.112 0.000 2.398 170 D HA 0.060 4.626 4.640 -0.124 0.000 0.210 170 D C -0.040 176.146 176.300 -0.189 0.000 1.094 170 D CA 0.032 53.956 54.000 -0.126 0.000 0.839 170 D CB 0.605 41.352 40.800 -0.088 0.000 0.963 170 D HN -0.068 nan 8.370 nan 0.000 0.506 171 S N -0.926 114.636 115.700 -0.229 0.000 3.382 171 S HA -0.186 4.210 4.470 -0.124 0.000 0.293 171 S C 0.613 174.993 174.600 -0.367 0.000 1.262 171 S CA 1.077 59.083 58.200 -0.323 0.000 0.969 171 S CB -2.603 60.382 63.200 -0.359 0.000 1.136 171 S HN 0.852 nan 8.310 nan 0.000 0.635 172 T N -1.110 113.271 114.554 -0.288 0.000 2.862 172 T HA 0.713 4.988 4.350 -0.124 0.000 0.276 172 T C -0.063 174.346 174.700 -0.484 0.000 0.974 172 T CA -0.590 61.358 62.100 -0.254 0.000 0.966 172 T CB 0.798 69.598 68.868 -0.114 0.000 1.072 172 T HN 0.187 nan 8.240 nan 0.000 0.538 173 Y N -0.641 119.408 120.300 -0.417 0.000 2.534 173 Y HA 0.641 5.115 4.550 -0.125 0.000 0.329 173 Y C 0.753 176.237 175.900 -0.693 0.000 1.154 173 Y CA -0.858 56.897 58.100 -0.576 0.000 1.192 173 Y CB 2.105 40.104 38.460 -0.770 0.000 1.275 173 Y HN 0.692 nan 8.280 nan 0.000 0.491 174 S N 1.475 117.099 115.700 -0.126 0.000 2.548 174 S HA 0.692 5.088 4.470 -0.124 0.000 0.286 174 S C -1.690 173.080 174.600 0.284 0.000 1.098 174 S CA -0.755 57.515 58.200 0.116 0.000 0.930 174 S CB 1.630 64.896 63.200 0.110 0.000 1.070 174 S HN 0.556 nan 8.310 nan 0.000 0.480 175 L N 1.629 123.115 121.223 0.439 0.000 2.422 175 L HA 0.788 5.054 4.340 -0.124 0.000 0.264 175 L C -0.876 176.135 176.870 0.235 0.000 0.984 175 L CA -0.146 54.895 54.840 0.334 0.000 0.819 175 L CB 2.132 44.421 42.059 0.384 0.000 1.330 175 L HN 0.646 nan 8.230 nan 0.000 0.410 176 S N 1.996 117.812 115.700 0.192 0.000 2.502 176 S HA 0.658 5.054 4.470 -0.124 0.000 0.304 176 S C -1.154 173.565 174.600 0.198 0.000 1.097 176 S CA -0.381 57.935 58.200 0.194 0.000 1.045 176 S CB 1.597 64.896 63.200 0.165 0.000 1.019 176 S HN 0.644 nan 8.310 nan 0.000 0.481 177 S N 2.929 118.781 115.700 0.254 0.000 2.502 177 S HA 0.709 5.105 4.470 -0.124 0.000 0.304 177 S C -1.056 173.844 174.600 0.500 0.000 1.097 177 S CA -0.387 58.020 58.200 0.346 0.000 1.045 177 S CB 1.266 64.657 63.200 0.319 0.000 1.019 177 S HN 0.686 nan 8.310 nan 0.000 0.481 178 T N 5.012 119.781 114.554 0.357 0.000 2.815 178 T HA 0.402 4.678 4.350 -0.124 0.000 0.289 178 T C -0.812 173.863 174.700 -0.041 0.000 1.000 178 T CA -0.384 61.826 62.100 0.184 0.000 0.958 178 T CB 0.943 69.866 68.868 0.092 0.000 0.944 178 T HN 0.542 nan 8.240 nan 0.000 0.442 179 L N 4.354 125.302 121.223 -0.458 0.000 2.265 179 L HA 0.511 4.776 4.340 -0.124 0.000 0.288 179 L C -0.090 176.580 176.870 -0.334 0.000 1.058 179 L CA 0.319 54.759 54.840 -0.665 0.000 0.809 179 L CB 0.668 41.876 42.059 -1.417 0.000 1.179 179 L HN 0.567 nan 8.230 nan 0.000 0.429 180 T N 6.560 121.000 114.554 -0.191 0.000 2.794 180 T HA 0.655 4.931 4.350 -0.124 0.000 0.280 180 T C -0.305 174.355 174.700 -0.066 0.000 0.987 180 T CA -0.363 61.668 62.100 -0.115 0.000 0.993 180 T CB 0.848 69.674 68.868 -0.070 0.000 0.939 180 T HN 0.442 nan 8.240 nan 0.000 0.449 181 L N 1.807 123.006 121.223 -0.039 0.000 2.376 181 L HA 0.594 4.859 4.340 -0.124 0.000 0.258 181 L C 0.587 177.477 176.870 0.033 0.000 1.013 181 L CA -1.268 53.594 54.840 0.037 0.000 0.822 181 L CB 2.277 44.422 42.059 0.144 0.000 1.388 181 L HN 0.712 nan 8.230 nan 0.000 0.413 182 S N -0.305 115.431 115.700 0.060 0.000 2.584 182 S HA 0.087 4.482 4.470 -0.124 0.000 0.270 182 S C 0.839 175.492 174.600 0.088 0.000 1.346 182 S CA -0.377 57.854 58.200 0.051 0.000 1.018 182 S CB 1.221 64.450 63.200 0.050 0.000 0.899 182 S HN 0.779 nan 8.310 nan 0.000 0.542 183 K N 1.177 121.616 120.400 0.065 0.000 2.103 183 K HA -0.170 4.075 4.320 -0.124 0.000 0.207 183 K C 2.123 178.809 176.600 0.143 0.000 1.048 183 K CA 1.447 57.799 56.287 0.108 0.000 0.930 183 K CB -0.829 31.708 32.500 0.063 0.000 0.716 183 K HN 0.802 nan 8.250 nan 0.000 0.444 184 A N 1.361 124.234 122.820 0.088 0.000 1.898 184 A HA -0.155 4.091 4.320 -0.124 0.000 0.216 184 A C 1.681 179.299 177.584 0.056 0.000 1.181 184 A CA 1.758 53.831 52.037 0.060 0.000 0.620 184 A CB -0.414 18.605 19.000 0.032 0.000 0.819 184 A HN 0.354 nan 8.150 nan 0.000 0.442 185 D N -1.461 118.996 120.400 0.094 0.000 2.097 185 D HA -0.163 4.403 4.640 -0.124 0.000 0.195 185 D C 1.674 178.100 176.300 0.209 0.000 0.989 185 D CA 1.510 55.580 54.000 0.118 0.000 0.827 185 D CB -0.537 40.370 40.800 0.179 0.000 0.966 185 D HN 0.534 nan 8.370 nan 0.000 0.456 186 Y N 2.054 122.450 120.300 0.160 0.000 2.139 186 Y HA -0.231 4.295 4.550 -0.040 0.000 0.282 186 Y C 1.870 177.896 175.900 0.210 0.000 1.179 186 Y CA 1.643 59.875 58.100 0.220 0.000 1.161 186 Y CB 0.055 38.553 38.460 0.063 0.000 0.970 186 Y HN -0.026 nan 8.280 nan 0.000 0.511 187 E N -0.191 120.024 120.200 0.025 0.000 2.371 187 E HA -0.087 4.188 4.350 -0.124 0.000 0.194 187 E C 1.799 178.330 176.600 -0.115 0.000 1.012 187 E CA 0.596 56.952 56.400 -0.072 0.000 0.860 187 E CB -0.037 29.676 29.700 0.022 0.000 0.811 187 E HN 0.570 nan 8.360 nan 0.000 0.502 188 K N 0.131 120.414 120.400 -0.195 0.000 2.155 188 K HA -0.024 4.222 4.320 -0.124 0.000 0.203 188 K C 1.039 177.438 176.600 -0.336 0.000 1.052 188 K CA 0.797 56.892 56.287 -0.321 0.000 0.948 188 K CB 0.064 32.247 32.500 -0.528 0.000 0.728 188 K HN 0.184 nan 8.250 nan 0.000 0.448 189 H N -0.487 118.553 119.070 -0.051 0.000 2.559 189 H HA 0.198 4.677 4.556 -0.129 0.000 0.343 189 H C 0.670 175.945 175.328 -0.089 0.000 1.209 189 H CA -0.248 55.735 56.048 -0.109 0.000 1.287 189 H CB 1.869 31.502 29.762 -0.215 0.000 1.650 189 H HN -0.114 nan 8.280 nan 0.000 0.567 190 K N 0.439 120.837 120.400 -0.004 0.000 2.362 190 K HA 0.152 4.398 4.320 -0.124 0.000 0.203 190 K C -0.345 176.236 176.600 -0.031 0.000 1.198 190 K CA 0.303 56.596 56.287 0.009 0.000 0.908 190 K CB 0.789 33.286 32.500 -0.005 0.000 1.236 190 K HN 0.222 nan 8.250 nan 0.000 0.487 191 V N 2.989 122.771 119.914 -0.219 0.000 2.364 191 V HA 0.281 4.327 4.120 -0.124 0.000 0.272 191 V C -1.169 174.607 176.094 -0.531 0.000 1.036 191 V CA -0.590 61.554 62.300 -0.259 0.000 0.880 191 V CB 0.488 32.203 31.823 -0.179 0.000 0.991 191 V HN 0.127 nan 8.190 nan 0.000 0.460 192 Y N 3.101 123.113 120.300 -0.481 0.000 2.328 192 Y HA 0.737 5.236 4.550 -0.085 0.000 0.337 192 Y C 0.364 176.099 175.900 -0.274 0.000 0.966 192 Y CA -0.412 57.419 58.100 -0.447 0.000 1.136 192 Y CB 1.970 39.953 38.460 -0.795 0.000 1.170 192 Y HN 0.725 nan 8.280 nan 0.000 0.470 193 A N 2.134 124.996 122.820 0.071 0.000 2.449 193 A HA 0.642 4.887 4.320 -0.124 0.000 0.302 193 A C -1.534 176.063 177.584 0.022 0.000 1.048 193 A CA -0.721 51.339 52.037 0.037 0.000 0.708 193 A CB 1.076 20.049 19.000 -0.046 0.000 1.274 193 A HN 0.830 nan 8.150 nan 0.000 0.410 194 c N 1.987 120.477 118.600 -0.183 0.000 2.281 194 c HA 0.691 5.187 4.570 -0.124 0.000 0.323 194 c C -0.153 173.744 174.090 -0.321 0.000 1.270 194 c CA -0.306 55.715 56.329 -0.513 0.000 1.559 194 c CB -0.279 41.820 42.510 -0.685 0.000 2.239 194 c HN 0.891 nan 8.230 nan 0.000 0.488 195 E N 4.528 124.550 120.200 -0.296 0.000 2.113 195 E HA 0.559 4.835 4.350 -0.124 0.000 0.273 195 E C -1.255 175.220 176.600 -0.209 0.000 0.924 195 E CA -0.315 55.964 56.400 -0.202 0.000 0.764 195 E CB 1.402 31.019 29.700 -0.139 0.000 1.104 195 E HN 0.647 nan 8.360 nan 0.000 0.406 196 V N 4.171 123.972 119.914 -0.189 0.000 2.417 196 V HA 0.328 4.374 4.120 -0.124 0.000 0.291 196 V C -0.090 175.924 176.094 -0.133 0.000 1.024 196 V CA -0.537 61.650 62.300 -0.188 0.000 0.861 196 V CB 1.848 33.538 31.823 -0.222 0.000 0.985 196 V HN 0.708 nan 8.190 nan 0.000 0.436 197 T N 4.857 119.344 114.554 -0.112 0.000 2.823 197 T HA 0.607 4.883 4.350 -0.124 0.000 0.279 197 T C -0.798 173.890 174.700 -0.019 0.000 0.998 197 T CA -0.344 61.716 62.100 -0.067 0.000 0.994 197 T CB 0.802 69.630 68.868 -0.065 0.000 0.960 197 T HN 0.814 nan 8.240 nan 0.000 0.448 198 H N 1.354 120.348 119.070 -0.127 0.000 3.060 198 H HA 0.147 4.630 4.556 -0.122 0.000 0.330 198 H C 0.559 175.847 175.328 -0.067 0.000 1.305 198 H CA -0.424 55.551 56.048 -0.122 0.000 1.209 198 H CB 1.846 31.500 29.762 -0.180 0.000 1.913 198 H HN 0.697 nan 8.280 nan 0.000 0.534 199 Q N 2.397 121.796 119.800 -0.669 0.000 2.133 199 Q HA -0.103 4.162 4.340 -0.124 0.000 0.208 199 Q C 1.416 177.325 176.000 -0.151 0.000 0.991 199 Q CA 2.334 57.909 55.803 -0.380 0.000 0.867 199 Q CB -0.384 28.111 28.738 -0.405 0.000 0.911 199 Q HN 0.778 nan 8.270 nan 0.000 0.417 200 G N 0.038 108.833 108.800 -0.009 0.000 2.848 200 G HA2 0.120 4.006 3.960 -0.124 0.000 0.208 200 G HA3 0.120 4.006 3.960 -0.124 0.000 0.208 200 G C 0.125 175.095 174.900 0.116 0.000 1.152 200 G CA -0.186 45.003 45.100 0.147 0.000 0.789 200 G HN 0.187 nan 8.290 nan 0.000 0.531 201 L N 0.791 122.068 121.223 0.089 0.000 2.295 201 L HA 0.240 4.505 4.340 -0.124 0.000 0.285 201 L C 1.409 178.281 176.870 0.004 0.000 1.035 201 L CA -0.683 54.179 54.840 0.037 0.000 0.806 201 L CB 1.962 44.035 42.059 0.024 0.000 1.214 201 L HN 0.014 nan 8.230 nan 0.000 0.426 202 S N 0.959 116.658 115.700 -0.002 0.000 2.370 202 S HA -0.106 4.290 4.470 -0.124 0.000 0.226 202 S C 0.643 175.232 174.600 -0.019 0.000 1.033 202 S CA 1.297 59.490 58.200 -0.011 0.000 1.011 202 S CB -0.173 63.021 63.200 -0.010 0.000 0.852 202 S HN 0.823 nan 8.310 nan 0.000 0.457 203 S N -0.592 115.094 115.700 -0.023 0.000 2.588 203 S HA 0.572 4.968 4.470 -0.124 0.000 0.269 203 S C -3.498 171.078 174.600 -0.039 0.000 1.157 203 S CA -1.814 56.367 58.200 -0.031 0.000 0.824 203 S CB 0.733 63.914 63.200 -0.030 0.000 1.126 203 S HN -0.120 nan 8.310 nan 0.000 0.464 204 P HA 0.156 nan 4.420 nan 0.000 0.264 204 P C -0.981 176.276 177.300 -0.072 0.000 1.173 204 P CA -0.109 62.952 63.100 -0.064 0.000 0.761 204 P CB 0.244 31.904 31.700 -0.066 0.000 0.794 205 V N 3.926 123.785 119.914 -0.091 0.000 2.435 205 V HA 0.321 4.367 4.120 -0.124 0.000 0.290 205 V C 0.321 176.343 176.094 -0.119 0.000 1.030 205 V CA -0.046 62.194 62.300 -0.102 0.000 0.881 205 V CB 1.867 33.620 31.823 -0.116 0.000 0.983 205 V HN 0.511 nan 8.190 nan 0.000 0.445 206 T N 5.676 120.166 114.554 -0.105 0.000 2.779 206 T HA 0.492 4.768 4.350 -0.124 0.000 0.280 206 T C -0.473 174.167 174.700 -0.100 0.000 0.987 206 T CA -0.776 61.260 62.100 -0.107 0.000 0.966 206 T CB 1.022 69.840 68.868 -0.084 0.000 0.933 206 T HN 0.393 nan 8.240 nan 0.000 0.442 207 K N 2.420 122.755 120.400 -0.108 0.000 2.270 207 K HA 0.773 5.018 4.320 -0.124 0.000 0.255 207 K C -0.297 176.295 176.600 -0.013 0.000 0.936 207 K CA -0.680 55.565 56.287 -0.070 0.000 0.809 207 K CB 2.043 34.481 32.500 -0.104 0.000 1.131 207 K HN 0.822 nan 8.250 nan 0.000 0.427 208 S N 0.969 116.695 115.700 0.042 0.000 2.656 208 S HA 0.830 5.225 4.470 -0.124 0.000 0.273 208 S C -0.998 173.714 174.600 0.188 0.000 1.168 208 S CA -0.960 57.278 58.200 0.063 0.000 0.817 208 S CB 1.238 64.425 63.200 -0.022 0.000 1.146 208 S HN 0.508 nan 8.310 nan 0.000 0.475 209 F N -0.912 119.123 119.950 0.141 0.000 2.645 209 F HA 0.794 5.259 4.527 -0.103 0.000 0.310 209 F C -1.446 174.455 175.800 0.169 0.000 1.102 209 F CA -1.049 57.031 58.000 0.133 0.000 0.952 209 F CB 0.918 39.999 39.000 0.136 0.000 1.326 209 F HN 0.487 nan 8.300 nan 0.000 0.456 210 N N 1.903 120.795 118.700 0.321 0.000 2.422 210 N HA 0.312 4.978 4.740 -0.124 0.000 0.266 210 N C -0.830 174.908 175.510 0.380 0.000 1.007 210 N CA -0.657 52.531 53.050 0.231 0.000 0.941 210 N CB 1.423 39.993 38.487 0.137 0.000 1.115 210 N HN 0.713 nan 8.380 nan 0.000 0.492 211 R N 1.372 122.077 120.500 0.342 0.000 2.623 211 R HA 0.243 4.509 4.340 -0.124 0.000 0.271 211 R C 1.030 177.435 176.300 0.175 0.000 1.043 211 R CA 1.294 57.576 56.100 0.303 0.000 1.083 211 R CB 0.005 30.358 30.300 0.088 0.000 0.974 211 R HN 0.794 nan 8.270 nan 0.000 0.436 212 G N 3.327 112.221 108.800 0.156 0.000 2.498 212 G HA2 -0.384 3.502 3.960 -0.124 0.000 0.229 212 G HA3 -0.384 3.502 3.960 -0.124 0.000 0.229 212 G C 0.111 175.066 174.900 0.093 0.000 1.156 212 G CA 0.560 45.720 45.100 0.101 0.000 0.680 212 G HN 0.739 nan 8.290 nan 0.000 0.512 213 E N 0.326 120.593 120.200 0.111 0.000 2.462 213 E HA 0.536 4.812 4.350 -0.124 0.000 0.255 213 E C 0.461 177.127 176.600 0.109 0.000 1.311 213 E CA -0.287 56.169 56.400 0.093 0.000 1.629 213 E CB -0.434 29.315 29.700 0.081 0.000 1.510 213 E HN 1.335 nan 8.360 nan 0.000 0.438 214 C N 0.000 119.359 119.300 0.099 0.000 2.653 214 C HA 0.000 4.386 4.460 -0.124 0.000 0.325 214 C CA 0.000 59.063 59.018 0.076 0.000 1.963 214 C CB 0.000 27.801 27.740 0.102 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568