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 1t04_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcKASENVD TYVSWYQQKP GKAPKLLIYG DATA SEQUENCE ASNRYTGVPS RFSGSGSGTD FTLTISSLQP DDFATYYcGQ SYNYPFTFGQ DATA SEQUENCE GTKVEVKRTV 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 0.000 176.338 176.300 0.063 0.000 2.045 1 D CA 0.000 54.039 54.000 0.064 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 I N 2.866 123.481 120.570 0.074 0.000 2.471 2 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 2 I C 0.448 176.590 176.117 0.042 0.000 1.079 2 I CA -0.069 61.266 61.300 0.058 0.000 1.398 2 I CB 1.201 39.241 38.000 0.066 0.000 1.403 2 I HN 0.332 nan 8.210 nan 0.000 0.530 3 Q N 7.140 126.961 119.800 0.035 0.000 2.347 3 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 3 Q C -1.154 174.862 176.000 0.026 0.000 0.980 3 Q CA -0.946 54.878 55.803 0.036 0.000 0.867 3 Q CB 1.155 29.917 28.738 0.040 0.000 1.242 3 Q HN 0.489 nan 8.270 nan 0.000 0.453 4 M N 3.079 122.691 119.600 0.020 0.000 2.113 4 M HA 0.284 4.764 4.480 -0.000 0.000 0.352 4 M C -0.669 175.653 176.300 0.038 0.000 1.170 4 M CA -0.167 55.135 55.300 0.004 0.000 1.053 4 M CB 1.015 33.588 32.600 -0.045 0.000 1.601 4 M HN 0.403 nan 8.290 nan 0.000 0.459 5 T N 4.175 118.757 114.554 0.047 0.000 2.772 5 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 5 T C 0.302 175.053 174.700 0.086 0.000 0.994 5 T CA -0.664 61.476 62.100 0.067 0.000 0.951 5 T CB 1.443 70.350 68.868 0.065 0.000 0.933 5 T HN 0.497 nan 8.240 nan 0.000 0.447 6 Q N 1.396 121.256 119.800 0.101 0.000 2.185 6 Q HA 0.733 5.073 4.340 -0.000 0.000 0.225 6 Q C -0.252 175.830 176.000 0.137 0.000 0.983 6 Q CA -0.850 55.040 55.803 0.145 0.000 0.950 6 Q CB 1.395 30.231 28.738 0.164 0.000 1.176 6 Q HN 0.603 nan 8.270 nan 0.000 0.510 7 S N 0.629 116.425 115.700 0.160 0.000 2.582 7 S HA 0.359 4.829 4.470 -0.000 0.000 0.296 7 S C -2.794 171.875 174.600 0.114 0.000 1.118 7 S CA -0.969 57.303 58.200 0.119 0.000 0.947 7 S CB 1.329 64.590 63.200 0.101 0.000 1.131 7 S HN 0.381 nan 8.310 nan 0.000 0.453 8 P HA 0.359 nan 4.420 nan 0.000 0.284 8 P C 0.760 178.114 177.300 0.090 0.000 1.292 8 P CA -0.479 62.671 63.100 0.082 0.000 0.800 8 P CB 0.941 32.683 31.700 0.070 0.000 1.188 9 S N -1.109 114.636 115.700 0.076 0.000 2.371 9 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 9 S C 0.728 175.375 174.600 0.077 0.000 1.029 9 S CA 0.941 59.183 58.200 0.071 0.000 0.978 9 S CB -1.054 62.181 63.200 0.058 0.000 0.833 9 S HN 0.536 nan 8.310 nan 0.000 0.466 10 T N 2.134 116.737 114.554 0.082 0.000 2.930 10 T HA 0.482 4.832 4.350 -0.000 0.000 0.313 10 T C -1.055 173.713 174.700 0.114 0.000 1.019 10 T CA -0.438 61.724 62.100 0.102 0.000 1.004 10 T CB 1.375 70.299 68.868 0.092 0.000 0.987 10 T HN 0.319 nan 8.240 nan 0.000 0.456 11 L N 4.119 125.422 121.223 0.134 0.000 2.255 11 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 11 L C -0.111 176.867 176.870 0.179 0.000 1.046 11 L CA -0.420 54.496 54.840 0.127 0.000 0.816 11 L CB 0.502 42.617 42.059 0.094 0.000 1.197 11 L HN 0.597 nan 8.230 nan 0.000 0.427 12 S N 4.546 120.353 115.700 0.178 0.000 2.404 12 S HA 0.751 5.221 4.470 -0.000 0.000 0.309 12 S C 0.059 174.781 174.600 0.204 0.000 1.076 12 S CA -0.684 57.652 58.200 0.227 0.000 1.095 12 S CB 1.430 64.779 63.200 0.248 0.000 0.972 12 S HN 0.718 nan 8.310 nan 0.000 0.484 13 A N 3.095 126.075 122.820 0.267 0.000 2.470 13 A HA 0.957 5.277 4.320 -0.000 0.000 0.271 13 A C -0.229 177.526 177.584 0.285 0.000 1.269 13 A CA -0.894 51.267 52.037 0.208 0.000 0.828 13 A CB 1.137 20.205 19.000 0.114 0.000 1.374 13 A HN 0.655 nan 8.150 nan 0.000 0.454 14 S N -0.997 114.815 115.700 0.187 0.000 2.566 14 S HA 0.562 5.032 4.470 -0.000 0.000 0.298 14 S C -0.357 174.318 174.600 0.125 0.000 1.083 14 S CA -0.614 57.702 58.200 0.194 0.000 0.978 14 S CB 1.575 64.832 63.200 0.095 0.000 1.073 14 S HN 0.711 nan 8.310 nan 0.000 0.491 15 V N 2.007 122.013 119.914 0.154 0.000 2.928 15 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 15 V C 1.658 177.745 176.094 -0.013 0.000 1.105 15 V CA 1.636 63.962 62.300 0.044 0.000 1.223 15 V CB -0.099 31.775 31.823 0.085 0.000 0.930 15 V HN 1.364 nan 8.190 nan 0.000 0.499 16 G N 2.949 111.711 108.800 -0.064 0.000 2.320 16 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 16 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 16 G C 0.072 174.926 174.900 -0.077 0.000 1.033 16 G CA 0.261 45.322 45.100 -0.064 0.000 0.620 16 G HN 0.730 nan 8.290 nan 0.000 0.517 17 D N -0.062 120.295 120.400 -0.072 0.000 2.341 17 D HA 0.365 5.005 4.640 -0.000 0.000 0.235 17 D C 1.048 177.283 176.300 -0.108 0.000 1.265 17 D CA 0.292 54.250 54.000 -0.071 0.000 0.888 17 D CB 0.227 40.996 40.800 -0.051 0.000 1.192 17 D HN 0.429 nan 8.370 nan 0.000 0.462 18 R N 0.974 121.416 120.500 -0.097 0.000 2.477 18 R HA 0.323 4.663 4.340 -0.000 0.000 0.285 18 R C -0.887 175.342 176.300 -0.119 0.000 1.415 18 R CA -0.580 55.449 56.100 -0.119 0.000 1.446 18 R CB 0.044 30.287 30.300 -0.094 0.000 1.110 18 R HN 0.299 nan 8.270 nan 0.000 0.590 19 V N 0.131 119.953 119.914 -0.153 0.000 2.881 19 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 19 V C -0.036 175.961 176.094 -0.161 0.000 1.070 19 V CA -0.087 62.127 62.300 -0.143 0.000 1.074 19 V CB 1.615 33.337 31.823 -0.169 0.000 1.012 19 V HN 0.464 nan 8.190 nan 0.000 0.482 20 T N 5.527 120.006 114.554 -0.124 0.000 2.965 20 T HA 0.586 4.936 4.350 -0.000 0.000 0.306 20 T C -0.423 174.221 174.700 -0.093 0.000 0.991 20 T CA -0.133 61.892 62.100 -0.124 0.000 1.001 20 T CB 0.596 69.417 68.868 -0.078 0.000 0.984 20 T HN 0.641 nan 8.240 nan 0.000 0.446 21 I N 2.075 122.557 120.570 -0.147 0.000 2.498 21 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 21 I C 0.695 176.866 176.117 0.090 0.000 0.984 21 I CA -0.603 60.672 61.300 -0.040 0.000 1.204 21 I CB 1.972 39.925 38.000 -0.078 0.000 1.362 21 I HN 0.391 nan 8.210 nan 0.000 0.471 22 T N 3.812 118.506 114.554 0.233 0.000 2.950 22 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 22 T C -1.401 173.557 174.700 0.430 0.000 1.035 22 T CA -0.356 61.932 62.100 0.314 0.000 1.028 22 T CB 1.432 70.409 68.868 0.182 0.000 1.109 22 T HN 0.710 nan 8.240 nan 0.000 0.514 23 c N 3.742 122.573 118.600 0.385 0.000 2.832 23 c HA 0.705 5.275 4.570 -0.000 0.000 0.383 23 c C -1.255 172.968 174.090 0.222 0.000 1.046 23 c CA -0.851 55.606 56.329 0.214 0.000 1.242 23 c CB 0.187 42.674 42.510 -0.038 0.000 1.693 23 c HN 0.994 nan 8.230 nan 0.000 0.497 24 K N 4.814 125.304 120.400 0.150 0.000 2.413 24 K HA 0.766 5.086 4.320 -0.000 0.000 0.257 24 K C -0.028 176.636 176.600 0.107 0.000 0.946 24 K CA -0.165 56.215 56.287 0.155 0.000 0.823 24 K CB 1.654 34.220 32.500 0.110 0.000 1.109 24 K HN 0.931 nan 8.250 nan 0.000 0.427 25 A N 2.007 124.907 122.820 0.133 0.000 2.386 25 A HA 0.177 4.497 4.320 -0.000 0.000 0.248 25 A C 0.864 178.477 177.584 0.048 0.000 1.082 25 A CA 0.095 52.173 52.037 0.068 0.000 0.789 25 A CB 0.482 19.527 19.000 0.075 0.000 1.025 25 A HN 0.915 nan 8.150 nan 0.000 0.490 26 S N 0.029 115.747 115.700 0.031 0.000 2.548 26 S HA 0.196 4.666 4.470 -0.000 0.000 0.215 26 S C 0.336 174.947 174.600 0.019 0.000 0.976 26 S CA 0.373 58.590 58.200 0.028 0.000 0.908 26 S CB -0.132 63.087 63.200 0.031 0.000 0.781 26 S HN 0.746 nan 8.310 nan 0.000 0.519 27 E N 0.757 120.961 120.200 0.007 0.000 2.446 27 E HA 0.365 4.715 4.350 -0.000 0.000 0.276 27 E C -1.401 175.158 176.600 -0.068 0.000 0.969 27 E CA -1.045 55.348 56.400 -0.012 0.000 0.800 27 E CB 0.904 30.612 29.700 0.014 0.000 1.341 27 E HN 0.235 nan 8.360 nan 0.000 0.460 28 N N 0.128 118.761 118.700 -0.111 0.000 2.518 28 N HA 0.105 4.845 4.740 -0.000 0.000 0.266 28 N C -0.102 175.067 175.510 -0.567 0.000 1.196 28 N CA 0.092 53.013 53.050 -0.215 0.000 0.947 28 N CB 0.898 39.288 38.487 -0.163 0.000 1.098 28 N HN 0.325 nan 8.380 nan 0.000 0.450 29 V N -2.046 117.498 119.914 -0.616 0.000 3.486 29 V HA 0.353 4.473 4.120 -0.000 0.000 0.335 29 V C 0.162 175.955 176.094 -0.502 0.000 1.506 29 V CA -0.335 61.324 62.300 -1.067 0.000 1.206 29 V CB -0.721 30.870 31.823 -0.386 0.000 1.049 29 V HN 0.675 nan 8.190 nan 0.000 0.502 30 D N 2.779 123.000 120.400 -0.299 0.000 4.072 30 D HA -0.264 4.376 4.640 -0.000 0.000 0.146 30 D C 1.222 177.596 176.300 0.123 0.000 0.777 30 D CA 3.265 57.211 54.000 -0.090 0.000 1.099 30 D CB -1.396 39.326 40.800 -0.129 0.000 0.497 30 D HN 0.925 nan 8.370 nan 0.000 0.483 31 T N -3.414 111.194 114.554 0.088 0.000 3.339 31 T HA 0.239 4.589 4.350 -0.000 0.000 0.292 31 T C 0.229 175.060 174.700 0.217 0.000 1.012 31 T CA -0.453 61.804 62.100 0.260 0.000 0.937 31 T CB -0.296 68.672 68.868 0.166 0.000 1.164 31 T HN 0.257 nan 8.240 nan 0.000 0.509 32 Y N 2.028 122.336 120.300 0.012 0.000 3.007 32 Y HA 0.513 5.063 4.550 -0.000 0.000 0.390 32 Y C 0.233 175.986 175.900 -0.245 0.000 1.065 32 Y CA -1.582 56.478 58.100 -0.066 0.000 1.845 32 Y CB -0.916 37.568 38.460 0.039 0.000 1.828 32 Y HN 0.188 nan 8.280 nan 0.000 0.458 33 V N 0.568 120.362 119.914 -0.200 0.000 2.628 33 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 33 V C -0.280 175.641 176.094 -0.289 0.000 1.045 33 V CA -0.828 61.190 62.300 -0.470 0.000 0.905 33 V CB 2.175 33.338 31.823 -1.099 0.000 0.997 33 V HN 0.352 nan 8.190 nan 0.000 0.436 34 S N 2.026 117.523 115.700 -0.339 0.000 2.564 34 S HA 0.769 5.239 4.470 -0.000 0.000 0.274 34 S C -1.729 172.630 174.600 -0.402 0.000 1.124 34 S CA -0.878 57.158 58.200 -0.273 0.000 0.869 34 S CB 1.513 64.528 63.200 -0.310 0.000 1.105 34 S HN 0.525 nan 8.310 nan 0.000 0.472 35 W N 0.807 121.940 121.300 -0.279 0.000 2.606 35 W HA 0.719 5.379 4.660 0.000 0.000 0.332 35 W C -1.260 175.096 176.519 -0.271 0.000 1.052 35 W CA -0.433 56.855 57.345 -0.094 0.000 1.223 35 W CB 1.163 30.654 29.460 0.051 0.000 1.383 35 W HN 0.677 nan 8.180 nan 0.000 0.524 36 Y N 0.563 121.103 120.300 0.400 0.000 2.545 36 Y HA 0.431 4.981 4.550 -0.000 0.000 0.348 36 Y C -0.092 175.930 175.900 0.204 0.000 1.002 36 Y CA -1.652 56.587 58.100 0.232 0.000 1.039 36 Y CB 1.730 40.286 38.460 0.160 0.000 1.271 36 Y HN 0.353 nan 8.280 nan 0.000 0.467 37 Q N 1.937 121.831 119.800 0.157 0.000 2.348 37 Q HA 0.575 4.915 4.340 -0.000 0.000 0.271 37 Q C -1.623 174.333 176.000 -0.073 0.000 1.067 37 Q CA -0.886 54.791 55.803 -0.209 0.000 0.839 37 Q CB 2.559 31.095 28.738 -0.337 0.000 1.354 37 Q HN 0.834 nan 8.270 nan 0.000 0.447 38 Q N 2.304 122.025 119.800 -0.133 0.000 2.320 38 Q HA 0.392 4.732 4.340 -0.000 0.000 0.272 38 Q C -1.852 174.131 176.000 -0.028 0.000 1.023 38 Q CA -0.561 55.234 55.803 -0.014 0.000 0.855 38 Q CB 1.991 30.792 28.738 0.105 0.000 1.367 38 Q HN 0.589 nan 8.270 nan 0.000 0.406 39 K N 3.082 123.481 120.400 -0.002 0.000 2.208 39 K HA 0.544 4.864 4.320 -0.000 0.000 0.247 39 K C -2.595 174.022 176.600 0.028 0.000 0.953 39 K CA -2.158 54.140 56.287 0.019 0.000 0.837 39 K CB 1.578 34.094 32.500 0.027 0.000 1.131 39 K HN 0.421 nan 8.250 nan 0.000 0.431 40 P HA -0.103 nan 4.420 nan 0.000 0.257 40 P C 0.257 177.569 177.300 0.021 0.000 1.162 40 P CA 1.143 64.263 63.100 0.033 0.000 0.762 40 P CB 0.125 31.848 31.700 0.038 0.000 0.753 41 G N 1.575 110.382 108.800 0.013 0.000 2.198 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 41 G C 0.034 174.934 174.900 -0.001 0.000 1.025 41 G CA -0.059 45.043 45.100 0.004 0.000 0.769 41 G HN 0.506 nan 8.290 nan 0.000 0.507 42 K N -0.615 119.784 120.400 -0.002 0.000 2.443 42 K HA 0.797 5.117 4.320 -0.000 0.000 0.251 42 K C 0.275 176.862 176.600 -0.022 0.000 0.972 42 K CA -0.120 56.163 56.287 -0.006 0.000 0.833 42 K CB 2.099 34.602 32.500 0.004 0.000 1.317 42 K HN 0.603 nan 8.250 nan 0.000 0.441 43 A N 2.207 125.011 122.820 -0.027 0.000 2.340 43 A HA 0.501 4.821 4.320 -0.000 0.000 0.268 43 A C -2.235 175.323 177.584 -0.044 0.000 1.100 43 A CA -1.169 50.837 52.037 -0.051 0.000 0.803 43 A CB -0.367 18.605 19.000 -0.046 0.000 1.043 43 A HN 0.310 nan 8.150 nan 0.000 0.488 44 P HA 0.145 nan 4.420 nan 0.000 0.264 44 P C -0.666 176.657 177.300 0.037 0.000 1.193 44 P CA 0.217 63.290 63.100 -0.045 0.000 0.763 44 P CB 0.435 32.013 31.700 -0.203 0.000 0.810 45 K N 4.021 124.473 120.400 0.087 0.000 2.185 45 K HA 0.402 4.722 4.320 -0.000 0.000 0.269 45 K C -0.642 176.046 176.600 0.147 0.000 0.987 45 K CA -0.982 55.362 56.287 0.095 0.000 0.865 45 K CB 0.796 33.330 32.500 0.056 0.000 1.090 45 K HN 0.185 nan 8.250 nan 0.000 0.450 46 L N 4.800 126.064 121.223 0.070 0.000 2.453 46 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 46 L C -0.057 176.808 176.870 -0.008 0.000 1.182 46 L CA 0.469 55.243 54.840 -0.109 0.000 0.858 46 L CB 0.378 42.121 42.059 -0.525 0.000 1.120 46 L HN 0.972 nan 8.230 nan 0.000 0.474 47 L N 4.492 125.692 121.223 -0.039 0.000 2.675 47 L HA 0.344 4.684 4.340 -0.000 0.000 0.178 47 L C -0.068 176.880 176.870 0.131 0.000 1.135 47 L CA -0.141 54.705 54.840 0.010 0.000 0.855 47 L CB 0.166 42.182 42.059 -0.071 0.000 1.235 47 L HN 0.435 nan 8.230 nan 0.000 0.499 48 I N -0.805 119.851 120.570 0.143 0.000 2.934 48 I HA 0.370 4.540 4.170 -0.000 0.000 0.306 48 I C -1.159 175.094 176.117 0.227 0.000 1.110 48 I CA -0.651 60.787 61.300 0.231 0.000 1.019 48 I CB 1.984 40.128 38.000 0.240 0.000 1.227 48 I HN 0.057 nan 8.210 nan 0.000 0.434 49 Y N -0.443 119.869 120.300 0.021 0.000 2.625 49 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 49 Y C 0.516 176.439 175.900 0.038 0.000 1.123 49 Y CA -1.410 56.665 58.100 -0.042 0.000 1.046 49 Y CB 0.957 39.366 38.460 -0.084 0.000 1.299 49 Y HN 0.801 nan 8.280 nan 0.000 0.464 50 G N 0.506 109.303 108.800 -0.004 0.000 2.225 50 G HA2 0.058 4.018 3.960 -0.000 0.000 0.267 50 G HA3 0.058 4.018 3.960 -0.000 0.000 0.267 50 G C 1.051 175.964 174.900 0.022 0.000 1.024 50 G CA 1.774 46.864 45.100 -0.016 0.000 0.784 50 G HN 2.399 nan 8.290 nan 0.000 0.507 51 A N -2.569 120.291 122.820 0.067 0.000 4.320 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.253 51 A C 2.302 180.014 177.584 0.213 0.000 0.699 51 A CA 3.324 55.490 52.037 0.215 0.000 1.188 51 A CB -1.797 17.462 19.000 0.433 0.000 1.126 51 A HN 2.488 nan 8.150 nan 0.000 0.699 52 S N -1.742 113.996 115.700 0.063 0.000 2.744 52 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 52 S C -0.064 174.503 174.600 -0.056 0.000 1.065 52 S CA 0.343 58.562 58.200 0.032 0.000 1.191 52 S CB -0.091 63.127 63.200 0.030 0.000 1.150 52 S HN 0.546 nan 8.310 nan 0.000 0.646 53 N N 3.359 121.920 118.700 -0.231 0.000 2.411 53 N HA 0.180 4.920 4.740 -0.000 0.000 0.259 53 N C -0.366 175.107 175.510 -0.063 0.000 1.103 53 N CA -0.073 52.786 53.050 -0.318 0.000 0.954 53 N CB 1.089 39.024 38.487 -0.919 0.000 1.085 53 N HN 0.470 nan 8.380 nan 0.000 0.485 54 R N 3.163 123.713 120.500 0.084 0.000 2.288 54 R HA 0.004 4.344 4.340 -0.000 0.000 0.330 54 R C -0.403 176.079 176.300 0.303 0.000 1.069 54 R CA -0.449 55.761 56.100 0.183 0.000 0.941 54 R CB -0.095 30.279 30.300 0.123 0.000 0.998 54 R HN 0.389 nan 8.270 nan 0.000 0.452 55 Y N 4.235 124.684 120.300 0.248 0.000 2.811 55 Y HA -0.120 4.430 4.550 -0.000 0.000 0.334 55 Y C 0.342 176.295 175.900 0.088 0.000 1.247 55 Y CA 0.636 58.837 58.100 0.167 0.000 1.526 55 Y CB 0.523 39.006 38.460 0.037 0.000 1.284 55 Y HN 0.744 nan 8.280 nan 0.000 0.586 56 T N 3.138 117.304 114.554 -0.647 0.000 2.695 56 T HA 0.368 4.718 4.350 -0.000 0.000 0.264 56 T C 1.024 175.350 174.700 -0.623 0.000 0.993 56 T CA 0.523 62.291 62.100 -0.555 0.000 1.248 56 T CB -0.612 67.989 68.868 -0.447 0.000 0.946 56 T HN 1.443 nan 8.240 nan 0.000 0.526 57 G N 2.504 111.140 108.800 -0.273 0.000 2.617 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.197 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.197 57 G C 0.037 174.912 174.900 -0.042 0.000 1.017 57 G CA -0.337 44.668 45.100 -0.157 0.000 0.713 57 G HN 0.965 nan 8.290 nan 0.000 0.481 58 V N 3.313 123.219 119.914 -0.014 0.000 2.872 58 V HA 0.340 4.460 4.120 -0.000 0.000 0.307 58 V C -0.923 175.255 176.094 0.140 0.000 1.072 58 V CA -0.364 61.977 62.300 0.068 0.000 1.148 58 V CB 0.711 32.572 31.823 0.064 0.000 0.954 58 V HN 0.253 nan 8.190 nan 0.000 0.490 59 P HA 0.109 nan 4.420 nan 0.000 0.272 59 P C 0.715 178.149 177.300 0.223 0.000 1.254 59 P CA -0.035 63.211 63.100 0.243 0.000 0.795 59 P CB 0.393 32.277 31.700 0.306 0.000 1.022 60 S N 0.347 116.108 115.700 0.102 0.000 2.446 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 60 S C 1.511 176.116 174.600 0.007 0.000 1.016 60 S CA 0.120 58.356 58.200 0.060 0.000 0.943 60 S CB -0.684 62.528 63.200 0.019 0.000 0.786 60 S HN 0.472 nan 8.310 nan 0.000 0.508 61 R N 0.208 120.654 120.500 -0.090 0.000 2.303 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.225 61 R C -0.573 175.529 176.300 -0.330 0.000 1.114 61 R CA 0.567 56.515 56.100 -0.253 0.000 1.007 61 R CB -0.739 29.326 30.300 -0.391 0.000 0.861 61 R HN 0.392 nan 8.270 nan 0.000 0.471 62 F N 2.051 121.969 119.950 -0.054 0.000 2.405 62 F HA 0.297 4.824 4.527 0.000 0.000 0.355 62 F C 0.383 176.142 175.800 -0.069 0.000 1.121 62 F CA -0.481 57.475 58.000 -0.073 0.000 1.112 62 F CB 1.572 40.562 39.000 -0.017 0.000 1.126 62 F HN 0.066 nan 8.300 nan 0.000 0.481 63 S N 1.587 117.323 115.700 0.060 0.000 2.627 63 S HA 0.972 5.442 4.470 -0.000 0.000 0.283 63 S C -0.620 173.952 174.600 -0.047 0.000 1.127 63 S CA -0.903 57.306 58.200 0.015 0.000 0.863 63 S CB 1.994 65.184 63.200 -0.016 0.000 1.121 63 S HN 0.880 nan 8.310 nan 0.000 0.479 64 G N 0.339 109.134 108.800 -0.008 0.000 2.701 64 G HA2 0.639 4.599 3.960 -0.000 0.000 0.300 64 G HA3 0.639 4.599 3.960 -0.000 0.000 0.300 64 G C -0.820 174.137 174.900 0.095 0.000 1.410 64 G CA -0.394 44.714 45.100 0.013 0.000 1.014 64 G HN 1.356 nan 8.290 nan 0.000 0.509 65 S N 0.270 116.048 115.700 0.130 0.000 2.632 65 S HA 0.993 5.463 4.470 -0.000 0.000 0.289 65 S C 0.063 174.765 174.600 0.171 0.000 1.115 65 S CA -0.078 58.191 58.200 0.115 0.000 0.889 65 S CB 2.171 65.391 63.200 0.035 0.000 1.116 65 S HN 2.578 nan 8.310 nan 0.000 0.486 66 G N -0.227 108.584 108.800 0.019 0.000 2.357 66 G HA2 0.423 4.383 3.960 -0.000 0.000 0.643 66 G HA3 0.423 4.383 3.960 -0.000 0.000 0.643 66 G C -0.790 173.802 174.900 -0.514 0.000 1.358 66 G CA -0.153 44.773 45.100 -0.291 0.000 0.986 66 G HN 1.678 nan 8.290 nan 0.000 0.620 67 S N -1.285 113.834 115.700 -0.969 0.000 2.586 67 S HA 0.769 5.239 4.470 -0.000 0.000 0.277 67 S C 0.937 175.188 174.600 -0.582 0.000 1.131 67 S CA 1.402 59.230 58.200 -0.620 0.000 0.848 67 S CB 0.929 63.989 63.200 -0.234 0.000 1.091 67 S HN 2.981 nan 8.310 nan 0.000 0.453 68 G N 2.430 111.090 108.800 -0.234 0.000 4.026 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.309 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.309 68 G C 0.812 175.690 174.900 -0.036 0.000 1.411 68 G CA 1.447 46.462 45.100 -0.142 0.000 1.037 68 G HN 2.047 nan 8.290 nan 0.000 0.687 69 T N -2.772 111.717 114.554 -0.108 0.000 3.130 69 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 69 T C -0.350 174.389 174.700 0.064 0.000 0.936 69 T CA 0.932 63.084 62.100 0.086 0.000 0.897 69 T CB 0.837 69.721 68.868 0.027 0.000 1.178 69 T HN 0.447 nan 8.240 nan 0.000 0.543 70 D N 1.370 121.607 120.400 -0.272 0.000 2.471 70 D HA 0.538 5.178 4.640 -0.000 0.000 0.245 70 D C -1.325 174.737 176.300 -0.397 0.000 1.116 70 D CA -0.196 53.706 54.000 -0.163 0.000 0.853 70 D CB 1.307 42.033 40.800 -0.123 0.000 1.123 70 D HN 0.235 nan 8.370 nan 0.000 0.540 71 F N 0.340 120.351 119.950 0.101 0.000 2.577 71 F HA 0.528 5.055 4.527 -0.000 0.000 0.318 71 F C 0.579 176.557 175.800 0.296 0.000 1.065 71 F CA -0.876 57.234 58.000 0.185 0.000 0.929 71 F CB 2.234 41.361 39.000 0.212 0.000 1.237 71 F HN -0.014 nan 8.300 nan 0.000 0.468 72 T N 0.419 115.247 114.554 0.456 0.000 2.991 72 T HA 0.619 4.969 4.350 -0.000 0.000 0.303 72 T C -1.412 173.277 174.700 -0.018 0.000 1.015 72 T CA -0.672 61.589 62.100 0.268 0.000 1.007 72 T CB 1.330 70.260 68.868 0.103 0.000 1.034 72 T HN 0.620 nan 8.240 nan 0.000 0.446 73 L N 2.994 123.902 121.223 -0.525 0.000 2.375 73 L HA 0.828 5.168 4.340 -0.000 0.000 0.271 73 L C 0.149 176.731 176.870 -0.480 0.000 1.107 73 L CA 0.431 54.707 54.840 -0.940 0.000 0.806 73 L CB 1.661 42.553 42.059 -1.944 0.000 1.146 73 L HN 1.088 nan 8.230 nan 0.000 0.447 74 T N 5.152 119.504 114.554 -0.337 0.000 3.109 74 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 74 T C -0.858 173.703 174.700 -0.231 0.000 1.011 74 T CA -0.493 61.462 62.100 -0.240 0.000 1.026 74 T CB 0.337 69.110 68.868 -0.159 0.000 1.047 74 T HN 0.463 nan 8.240 nan 0.000 0.448 75 I N 4.887 125.283 120.570 -0.290 0.000 2.339 75 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 75 I C 1.577 177.521 176.117 -0.289 0.000 0.994 75 I CA -0.809 60.255 61.300 -0.394 0.000 1.191 75 I CB 2.092 39.773 38.000 -0.531 0.000 1.343 75 I HN 0.878 nan 8.210 nan 0.000 0.458 76 S N 2.599 118.146 115.700 -0.255 0.000 2.395 76 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 76 S C 1.046 175.542 174.600 -0.173 0.000 1.027 76 S CA 0.264 58.356 58.200 -0.180 0.000 0.965 76 S CB 0.101 63.217 63.200 -0.141 0.000 0.812 76 S HN 0.581 nan 8.310 nan 0.000 0.482 77 S N 1.093 116.667 115.700 -0.211 0.000 2.158 77 S HA 0.445 4.915 4.470 -0.000 0.000 0.160 77 S C -0.558 173.909 174.600 -0.221 0.000 1.693 77 S CA -0.777 57.317 58.200 -0.178 0.000 1.251 77 S CB -0.346 62.773 63.200 -0.135 0.000 1.153 77 S HN 0.372 nan 8.310 nan 0.000 0.439 78 L N 4.268 125.342 121.223 -0.248 0.000 2.706 78 L HA 0.090 4.430 4.340 -0.000 0.000 0.282 78 L C 0.463 177.189 176.870 -0.240 0.000 1.219 78 L CA 1.372 56.029 54.840 -0.304 0.000 0.935 78 L CB 0.274 42.129 42.059 -0.341 0.000 1.204 78 L HN 0.584 nan 8.230 nan 0.000 0.491 79 Q N 6.369 126.035 119.800 -0.223 0.000 2.169 79 Q HA 0.352 4.692 4.340 -0.000 0.000 0.234 79 Q C -1.709 174.245 176.000 -0.076 0.000 0.980 79 Q CA -1.754 53.981 55.803 -0.112 0.000 0.941 79 Q CB 0.209 28.909 28.738 -0.064 0.000 1.199 79 Q HN 0.398 nan 8.270 nan 0.000 0.496 80 P HA -0.117 nan 4.420 nan 0.000 0.234 80 P C 0.562 177.987 177.300 0.207 0.000 1.167 80 P CA 1.189 64.391 63.100 0.170 0.000 0.763 80 P CB 0.309 32.079 31.700 0.117 0.000 0.835 81 D N -0.848 119.626 120.400 0.122 0.000 2.379 81 D HA -0.081 4.559 4.640 -0.000 0.000 0.218 81 D C 0.756 177.156 176.300 0.168 0.000 1.006 81 D CA 0.463 54.551 54.000 0.147 0.000 0.893 81 D CB -0.286 40.584 40.800 0.117 0.000 1.019 81 D HN -0.015 nan 8.370 nan 0.000 0.503 82 D N 0.305 120.763 120.400 0.097 0.000 2.403 82 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 82 D C -0.020 176.373 176.300 0.154 0.000 0.995 82 D CA 0.293 54.397 54.000 0.175 0.000 0.928 82 D CB -0.415 40.397 40.800 0.019 0.000 0.887 82 D HN 0.226 nan 8.370 nan 0.000 0.529 83 F N 0.927 120.994 119.950 0.195 0.000 2.462 83 F HA 0.364 4.891 4.527 -0.000 0.000 0.360 83 F C 0.916 176.813 175.800 0.162 0.000 1.134 83 F CA -0.354 57.752 58.000 0.176 0.000 1.148 83 F CB 0.517 39.578 39.000 0.102 0.000 1.147 83 F HN -0.115 nan 8.300 nan 0.000 0.550 84 A N 2.061 125.108 122.820 0.379 0.000 4.028 84 A HA 0.749 5.069 4.320 -0.000 0.000 0.281 84 A C -0.876 176.784 177.584 0.127 0.000 1.061 84 A CA -0.676 51.454 52.037 0.156 0.000 0.580 84 A CB 0.642 19.610 19.000 -0.053 0.000 1.662 84 A HN 0.278 nan 8.150 nan 0.000 0.781 85 T N 0.522 115.022 114.554 -0.089 0.000 2.829 85 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 85 T C -1.802 172.720 174.700 -0.296 0.000 0.999 85 T CA 0.182 62.234 62.100 -0.080 0.000 0.983 85 T CB 0.711 69.524 68.868 -0.093 0.000 0.968 85 T HN 0.355 nan 8.240 nan 0.000 0.446 86 Y N 1.478 121.758 120.300 -0.034 0.000 2.350 86 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 86 Y C -0.661 175.292 175.900 0.088 0.000 0.961 86 Y CA -1.060 57.117 58.100 0.128 0.000 1.100 86 Y CB 1.184 39.783 38.460 0.232 0.000 1.179 86 Y HN 0.579 nan 8.280 nan 0.000 0.454 87 Y N 1.907 122.480 120.300 0.454 0.000 2.446 87 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 87 Y C 0.137 176.228 175.900 0.319 0.000 1.055 87 Y CA -1.214 57.095 58.100 0.348 0.000 1.101 87 Y CB 1.553 40.141 38.460 0.212 0.000 1.221 87 Y HN 0.736 nan 8.280 nan 0.000 0.460 88 c N 0.280 118.964 118.600 0.139 0.000 2.561 88 c HA 1.054 5.624 4.570 -0.000 0.000 0.319 88 c C 0.059 174.068 174.090 -0.134 0.000 1.198 88 c CA -0.737 55.321 56.329 -0.451 0.000 1.665 88 c CB 0.889 42.633 42.510 -1.277 0.000 2.258 88 c HN 1.099 nan 8.230 nan 0.000 0.493 89 G N 2.874 111.533 108.800 -0.235 0.000 2.759 89 G HA2 0.618 4.578 3.960 -0.000 0.000 0.297 89 G HA3 0.618 4.578 3.960 -0.000 0.000 0.297 89 G C -1.494 173.162 174.900 -0.406 0.000 1.434 89 G CA -0.547 44.346 45.100 -0.345 0.000 0.980 89 G HN 1.089 nan 8.290 nan 0.000 0.531 90 Q N -0.552 119.013 119.800 -0.392 0.000 2.222 90 Q HA 0.693 5.033 4.340 -0.000 0.000 0.252 90 Q C 0.154 175.926 176.000 -0.380 0.000 0.926 90 Q CA -0.585 55.029 55.803 -0.316 0.000 0.899 90 Q CB 1.941 30.562 28.738 -0.195 0.000 1.250 90 Q HN 0.682 nan 8.270 nan 0.000 0.441 91 S N 0.126 115.564 115.700 -0.437 0.000 3.021 91 S HA 0.107 4.577 4.470 -0.000 0.000 0.252 91 S C 0.144 174.468 174.600 -0.461 0.000 0.996 91 S CA -0.520 57.072 58.200 -1.013 0.000 1.084 91 S CB -0.515 61.795 63.200 -1.483 0.000 1.021 91 S HN 0.642 nan 8.310 nan 0.000 0.566 92 Y N 3.113 123.356 120.300 -0.096 0.000 2.133 92 Y HA 0.228 4.778 4.550 0.000 0.000 0.287 92 Y C 0.422 176.409 175.900 0.145 0.000 1.134 92 Y CA 1.463 59.696 58.100 0.222 0.000 1.133 92 Y CB -0.093 38.458 38.460 0.151 0.000 0.987 92 Y HN 0.433 nan 8.280 nan 0.000 0.502 93 N N -2.169 116.678 118.700 0.244 0.000 2.357 93 N HA 0.205 4.945 4.740 -0.000 0.000 0.284 93 N C -1.973 173.657 175.510 0.200 0.000 1.236 93 N CA -0.859 52.254 53.050 0.105 0.000 0.774 93 N CB 1.239 39.816 38.487 0.151 0.000 1.534 93 N HN -0.143 nan 8.380 nan 0.000 0.478 94 Y N 0.732 121.079 120.300 0.077 0.000 2.411 94 Y HA 0.253 4.803 4.550 -0.000 0.000 0.333 94 Y C -1.786 174.109 175.900 -0.009 0.000 1.186 94 Y CA -1.177 56.862 58.100 -0.102 0.000 1.381 94 Y CB -0.048 38.295 38.460 -0.194 0.000 1.273 94 Y HN 0.324 nan 8.280 nan 0.000 0.546 95 P HA 0.188 nan 4.420 nan 0.000 0.286 95 P C -1.127 176.277 177.300 0.172 0.000 1.261 95 P CA -0.585 62.566 63.100 0.084 0.000 0.821 95 P CB 0.545 32.270 31.700 0.043 0.000 1.013 96 F N 1.259 121.230 119.950 0.035 0.000 2.538 96 F HA 0.280 4.807 4.527 0.000 0.000 0.371 96 F C 1.397 177.093 175.800 -0.174 0.000 1.087 96 F CA -0.286 57.647 58.000 -0.111 0.000 1.250 96 F CB -0.459 38.452 39.000 -0.149 0.000 1.110 96 F HN 0.210 nan 8.300 nan 0.000 0.570 97 T N 0.472 114.976 114.554 -0.082 0.000 2.916 97 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 97 T C -0.854 173.603 174.700 -0.404 0.000 1.055 97 T CA -0.775 61.247 62.100 -0.130 0.000 1.009 97 T CB 1.765 70.632 68.868 -0.001 0.000 1.118 97 T HN 0.144 nan 8.240 nan 0.000 0.497 98 F N -0.310 119.637 119.950 -0.006 0.000 2.598 98 F HA 0.729 5.256 4.527 -0.000 0.000 0.327 98 F C 1.088 176.912 175.800 0.040 0.000 1.057 98 F CA -0.812 57.180 58.000 -0.014 0.000 0.957 98 F CB 1.695 40.646 39.000 -0.081 0.000 1.278 98 F HN 0.998 nan 8.300 nan 0.000 0.484 99 G N 0.212 109.181 108.800 0.281 0.000 2.537 99 G HA2 0.294 4.254 3.960 -0.000 0.000 0.273 99 G HA3 0.294 4.254 3.960 -0.000 0.000 0.273 99 G C 0.452 175.537 174.900 0.310 0.000 1.189 99 G CA -0.459 44.764 45.100 0.205 0.000 0.881 99 G HN 0.654 nan 8.290 nan 0.000 0.535 100 Q N 0.222 120.146 119.800 0.206 0.000 2.291 100 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 100 Q C 0.886 176.977 176.000 0.151 0.000 0.976 100 Q CA 1.306 57.231 55.803 0.204 0.000 0.875 100 Q CB -0.534 28.278 28.738 0.124 0.000 0.927 100 Q HN 1.872 nan 8.270 nan 0.000 0.450 101 G N -0.467 108.348 108.800 0.025 0.000 2.619 101 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 101 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 101 G C -1.032 173.817 174.900 -0.085 0.000 1.256 101 G CA -0.327 44.581 45.100 -0.320 0.000 0.826 101 G HN 0.229 nan 8.290 nan 0.000 0.619 102 T N 0.912 115.442 114.554 -0.041 0.000 2.949 102 T HA 0.495 4.845 4.350 -0.000 0.000 0.300 102 T C 0.045 174.826 174.700 0.136 0.000 0.988 102 T CA -0.593 61.565 62.100 0.095 0.000 0.993 102 T CB 1.552 70.529 68.868 0.180 0.000 0.984 102 T HN 0.726 nan 8.240 nan 0.000 0.442 103 K N 3.410 123.880 120.400 0.118 0.000 2.285 103 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 103 K C -0.555 176.181 176.600 0.226 0.000 1.072 103 K CA -0.481 55.902 56.287 0.159 0.000 0.913 103 K CB 0.389 32.964 32.500 0.125 0.000 1.067 103 K HN 0.346 nan 8.250 nan 0.000 0.479 104 V N 5.715 125.819 119.914 0.316 0.000 2.304 104 V HA 0.128 4.248 4.120 -0.000 0.000 0.262 104 V C -0.237 176.175 176.094 0.531 0.000 1.061 104 V CA -0.706 61.812 62.300 0.364 0.000 0.872 104 V CB 0.030 32.051 31.823 0.330 0.000 1.077 104 V HN 0.843 nan 8.190 nan 0.000 0.480 105 E N 3.713 124.148 120.200 0.391 0.000 2.232 105 E HA 0.679 5.029 4.350 -0.000 0.000 0.265 105 E C -0.632 176.024 176.600 0.093 0.000 1.001 105 E CA -0.933 55.602 56.400 0.224 0.000 0.870 105 E CB 1.522 31.365 29.700 0.238 0.000 1.175 105 E HN 0.212 nan 8.360 nan 0.000 0.407 106 V N 1.429 121.052 119.914 -0.485 0.000 2.715 106 V HA 0.081 4.201 4.120 -0.000 0.000 0.299 106 V C 0.437 176.429 176.094 -0.171 0.000 1.054 106 V CA -0.244 61.735 62.300 -0.534 0.000 1.077 106 V CB 0.722 32.080 31.823 -0.775 0.000 0.972 106 V HN 0.672 nan 8.190 nan 0.000 0.484 107 K N 5.127 125.502 120.400 -0.041 0.000 2.095 107 K HA 0.783 5.103 4.320 -0.000 0.000 0.252 107 K C -0.254 176.255 176.600 -0.153 0.000 0.977 107 K CA -0.747 55.544 56.287 0.007 0.000 0.900 107 K CB 1.114 33.682 32.500 0.114 0.000 1.060 107 K HN 0.908 nan 8.250 nan 0.000 0.449 108 R N -0.752 119.653 120.500 -0.157 0.000 2.774 108 R HA 0.166 4.505 4.340 -0.000 0.000 0.279 108 R C -1.340 175.003 176.300 0.072 0.000 1.022 108 R CA -0.924 55.074 56.100 -0.171 0.000 0.855 108 R CB 0.147 30.197 30.300 -0.416 0.000 1.279 108 R HN 0.667 nan 8.270 nan 0.000 0.485 109 T N -0.442 114.154 114.554 0.070 0.000 2.940 109 T HA 0.234 4.584 4.350 -0.000 0.000 0.309 109 T C 0.723 175.583 174.700 0.267 0.000 1.056 109 T CA -0.659 61.528 62.100 0.146 0.000 1.137 109 T CB 0.754 69.671 68.868 0.083 0.000 0.976 109 T HN 0.384 nan 8.240 nan 0.000 0.547 110 V N 2.320 122.391 119.914 0.263 0.000 2.720 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 110 V C 0.808 177.060 176.094 0.264 0.000 1.071 110 V CA 0.483 62.952 62.300 0.280 0.000 1.199 110 V CB -0.211 31.695 31.823 0.138 0.000 0.900 110 V HN 1.291 nan 8.190 nan 0.000 0.494 111 A N 4.451 127.479 122.820 0.347 0.000 2.476 111 A HA 0.790 5.110 4.320 -0.000 0.000 0.280 111 A C -0.051 177.716 177.584 0.305 0.000 1.081 111 A CA -0.051 52.148 52.037 0.270 0.000 0.753 111 A CB 1.049 20.181 19.000 0.221 0.000 1.248 111 A HN 1.407 nan 8.150 nan 0.000 0.424 112 A N 4.176 127.141 122.820 0.242 0.000 2.448 112 A HA 0.671 4.991 4.320 -0.000 0.000 0.239 112 A C -2.043 175.590 177.584 0.082 0.000 1.080 112 A CA -0.873 51.279 52.037 0.193 0.000 0.779 112 A CB -0.332 18.756 19.000 0.147 0.000 1.026 112 A HN 0.610 nan 8.150 nan 0.000 0.499 113 P HA 0.188 nan 4.420 nan 0.000 0.276 113 P C -0.476 176.866 177.300 0.071 0.000 1.244 113 P CA -0.253 62.900 63.100 0.089 0.000 0.801 113 P CB 1.269 32.938 31.700 -0.051 0.000 1.006 114 S N 1.007 116.797 115.700 0.150 0.000 2.438 114 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 114 S C -0.406 174.255 174.600 0.102 0.000 1.141 114 S CA -0.592 57.679 58.200 0.118 0.000 1.080 114 S CB -0.251 63.131 63.200 0.304 0.000 0.978 114 S HN 0.196 nan 8.310 nan 0.000 0.479 115 V N 6.506 126.301 119.914 -0.199 0.000 2.472 115 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 115 V C -0.862 174.884 176.094 -0.580 0.000 1.037 115 V CA -0.450 61.730 62.300 -0.199 0.000 0.908 115 V CB 0.922 32.646 31.823 -0.166 0.000 0.985 115 V HN 0.825 nan 8.190 nan 0.000 0.454 116 F N 4.492 124.368 119.950 -0.123 0.000 2.588 116 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 116 F C -0.418 175.157 175.800 -0.376 0.000 1.069 116 F CA -0.975 56.856 58.000 -0.281 0.000 0.931 116 F CB 1.946 40.742 39.000 -0.339 0.000 1.260 116 F HN 0.318 nan 8.300 nan 0.000 0.465 117 I N 1.626 121.977 120.570 -0.364 0.000 2.619 117 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 117 I C -2.000 173.814 176.117 -0.505 0.000 1.100 117 I CA -1.044 60.120 61.300 -0.227 0.000 1.043 117 I CB 1.362 39.404 38.000 0.070 0.000 1.239 117 I HN 0.357 nan 8.210 nan 0.000 0.420 118 F N 8.401 128.399 119.950 0.080 0.000 2.460 118 F HA 0.589 5.116 4.527 -0.000 0.000 0.341 118 F C -2.183 173.460 175.800 -0.260 0.000 1.130 118 F CA -1.981 55.964 58.000 -0.093 0.000 0.962 118 F CB 1.340 40.327 39.000 -0.021 0.000 1.171 118 F HN 0.289 nan 8.300 nan 0.000 0.436 119 P HA 0.129 nan 4.420 nan 0.000 0.272 119 P C -2.629 174.535 177.300 -0.227 0.000 1.240 119 P CA -1.205 61.509 63.100 -0.643 0.000 0.791 119 P CB 0.282 31.442 31.700 -0.900 0.000 0.978 120 P HA 0.035 nan 4.420 nan 0.000 0.275 120 P C 0.212 177.425 177.300 -0.144 0.000 1.228 120 P CA 0.061 63.010 63.100 -0.251 0.000 0.786 120 P CB 0.493 31.889 31.700 -0.506 0.000 0.927 121 S N 1.204 116.840 115.700 -0.107 0.000 2.579 121 S HA 0.007 4.477 4.470 -0.000 0.000 0.275 121 S C 1.192 175.771 174.600 -0.036 0.000 1.345 121 S CA -0.324 57.839 58.200 -0.062 0.000 1.031 121 S CB -0.202 62.961 63.200 -0.062 0.000 0.892 121 S HN 0.350 nan 8.310 nan 0.000 0.529 122 D N 2.245 122.639 120.400 -0.010 0.000 2.097 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 122 D C 1.705 178.004 176.300 -0.001 0.000 0.989 122 D CA 1.241 55.247 54.000 0.011 0.000 0.827 122 D CB -0.277 40.532 40.800 0.015 0.000 0.966 122 D HN 0.811 nan 8.370 nan 0.000 0.456 123 E N 0.684 120.877 120.200 -0.013 0.000 2.097 123 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 123 E C 2.070 178.656 176.600 -0.023 0.000 1.000 123 E CA 1.148 57.538 56.400 -0.017 0.000 0.804 123 E CB 0.039 29.725 29.700 -0.023 0.000 0.740 123 E HN 0.249 nan 8.360 nan 0.000 0.454 124 Q N 0.113 119.890 119.800 -0.037 0.000 2.172 124 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 124 Q C 2.331 178.307 176.000 -0.040 0.000 0.964 124 Q CA 0.578 56.353 55.803 -0.047 0.000 0.855 124 Q CB 0.063 28.758 28.738 -0.072 0.000 0.918 124 Q HN 0.369 nan 8.270 nan 0.000 0.444 125 L N 1.211 122.416 121.223 -0.031 0.000 2.201 125 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 125 L C 2.433 179.312 176.870 0.015 0.000 1.105 125 L CA 1.440 56.279 54.840 -0.002 0.000 0.775 125 L CB -0.326 41.758 42.059 0.040 0.000 0.913 125 L HN 0.281 nan 8.230 nan 0.000 0.440 126 K N -0.412 119.993 120.400 0.008 0.000 2.365 126 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 126 K C 1.802 178.405 176.600 0.004 0.000 1.045 126 K CA 1.297 57.590 56.287 0.010 0.000 0.962 126 K CB -0.224 32.280 32.500 0.007 0.000 0.759 126 K HN 0.230 nan 8.250 nan 0.000 0.469 127 S N -0.087 115.611 115.700 -0.004 0.000 2.603 127 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 127 S C 1.439 176.037 174.600 -0.003 0.000 0.967 127 S CA 0.128 58.324 58.200 -0.007 0.000 0.920 127 S CB -0.129 63.061 63.200 -0.016 0.000 0.773 127 S HN 0.626 nan 8.310 nan 0.000 0.529 128 G N 0.108 108.910 108.800 0.004 0.000 2.179 128 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 128 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 128 G C 0.171 175.076 174.900 0.008 0.000 0.977 128 G CA 0.410 45.518 45.100 0.014 0.000 0.641 128 G HN 0.670 nan 8.290 nan 0.000 0.533 129 T N 0.327 114.872 114.554 -0.015 0.000 2.918 129 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 129 T C -0.018 174.626 174.700 -0.093 0.000 1.026 129 T CA 0.390 62.466 62.100 -0.039 0.000 1.031 129 T CB 1.984 70.826 68.868 -0.044 0.000 1.046 129 T HN 1.436 nan 8.240 nan 0.000 0.479 130 A N 1.795 124.529 122.820 -0.142 0.000 2.340 130 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 130 A C -0.275 177.140 177.584 -0.282 0.000 1.195 130 A CA -0.659 51.188 52.037 -0.316 0.000 0.769 130 A CB 0.905 19.581 19.000 -0.540 0.000 1.163 130 A HN 0.622 nan 8.150 nan 0.000 0.472 131 S N 1.394 116.943 115.700 -0.252 0.000 2.474 131 S HA 0.517 4.987 4.470 -0.000 0.000 0.321 131 S C -0.208 174.284 174.600 -0.179 0.000 1.080 131 S CA -0.431 57.655 58.200 -0.190 0.000 1.106 131 S CB 1.197 64.326 63.200 -0.118 0.000 0.984 131 S HN 0.591 nan 8.310 nan 0.000 0.464 132 V N 4.211 124.007 119.914 -0.198 0.000 2.427 132 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 132 V C -0.022 176.148 176.094 0.128 0.000 1.034 132 V CA -0.639 61.633 62.300 -0.046 0.000 0.893 132 V CB 1.444 33.222 31.823 -0.075 0.000 0.982 132 V HN 0.605 nan 8.190 nan 0.000 0.452 133 V N 3.646 123.789 119.914 0.382 0.000 2.581 133 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 133 V C -0.272 176.214 176.094 0.652 0.000 1.041 133 V CA -0.469 62.136 62.300 0.509 0.000 0.907 133 V CB 1.914 33.955 31.823 0.363 0.000 0.994 133 V HN 1.035 nan 8.190 nan 0.000 0.442 134 c N 6.169 125.100 118.600 0.552 0.000 2.441 134 c HA 0.789 5.359 4.570 -0.000 0.000 0.318 134 c C -0.913 173.325 174.090 0.246 0.000 1.222 134 c CA -0.604 55.870 56.329 0.242 0.000 1.474 134 c CB 0.713 43.113 42.510 -0.184 0.000 2.125 134 c HN 0.842 nan 8.230 nan 0.000 0.479 135 L N 6.557 127.931 121.223 0.251 0.000 2.325 135 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 135 L C -1.224 175.810 176.870 0.272 0.000 1.004 135 L CA -0.152 54.860 54.840 0.286 0.000 0.823 135 L CB 1.290 43.566 42.059 0.362 0.000 1.236 135 L HN 0.611 nan 8.230 nan 0.000 0.415 136 L N 5.671 127.041 121.223 0.246 0.000 2.264 136 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 136 L C 0.217 177.316 176.870 0.383 0.000 1.039 136 L CA 0.274 55.277 54.840 0.272 0.000 0.829 136 L CB 0.778 42.960 42.059 0.205 0.000 1.211 136 L HN 0.652 nan 8.230 nan 0.000 0.427 137 N N 2.559 121.463 118.700 0.340 0.000 2.509 137 N HA 0.147 4.887 4.740 -0.000 0.000 0.287 137 N C -0.251 175.376 175.510 0.195 0.000 1.121 137 N CA -0.704 52.492 53.050 0.244 0.000 0.977 137 N CB 0.659 39.293 38.487 0.245 0.000 1.167 137 N HN 0.548 nan 8.380 nan 0.000 0.476 138 N N 2.198 120.927 118.700 0.047 0.000 2.759 138 N HA -0.239 4.501 4.740 -0.000 0.000 0.277 138 N C -0.968 174.557 175.510 0.025 0.000 0.982 138 N CA 1.013 54.043 53.050 -0.033 0.000 0.833 138 N CB -1.339 37.146 38.487 -0.005 0.000 0.927 138 N HN 0.355 nan 8.380 nan 0.000 0.573 139 F N -1.144 118.832 119.950 0.043 0.000 2.483 139 F HA 0.789 5.316 4.527 -0.000 0.000 0.329 139 F C -0.266 175.650 175.800 0.194 0.000 1.064 139 F CA -1.624 56.370 58.000 -0.011 0.000 0.986 139 F CB 1.099 39.910 39.000 -0.314 0.000 1.218 139 F HN 0.055 nan 8.300 nan 0.000 0.484 140 Y N 2.655 123.200 120.300 0.407 0.000 2.480 140 Y HA 0.504 5.054 4.550 -0.000 0.000 0.329 140 Y C -2.988 173.275 175.900 0.604 0.000 1.127 140 Y CA -2.606 55.764 58.100 0.450 0.000 1.037 140 Y CB 2.267 40.842 38.460 0.192 0.000 1.320 140 Y HN 0.559 nan 8.280 nan 0.000 0.446 141 P HA 0.097 nan 4.420 nan 0.000 0.277 141 P C 0.364 177.854 177.300 0.317 0.000 1.276 141 P CA -0.135 62.654 63.100 -0.519 0.000 0.788 141 P CB 1.022 32.393 31.700 -0.548 0.000 1.114 142 R N 0.110 120.703 120.500 0.155 0.000 2.193 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 142 R C -0.105 176.317 176.300 0.203 0.000 1.110 142 R CA 1.103 57.195 56.100 -0.014 0.000 0.988 142 R CB -0.587 29.327 30.300 -0.644 0.000 0.871 142 R HN 0.503 nan 8.270 nan 0.000 0.458 143 E N 0.106 120.383 120.200 0.129 0.000 2.299 143 E HA 0.277 4.627 4.350 -0.000 0.000 0.272 143 E C -0.922 175.737 176.600 0.098 0.000 1.043 143 E CA 0.214 56.655 56.400 0.068 0.000 0.895 143 E CB 1.234 30.926 29.700 -0.013 0.000 1.011 143 E HN 0.273 nan 8.360 nan 0.000 0.432 144 A N 3.833 126.654 122.820 0.003 0.000 2.465 144 A HA 0.429 4.749 4.320 -0.000 0.000 0.292 144 A C -0.970 176.551 177.584 -0.105 0.000 1.041 144 A CA -0.889 51.061 52.037 -0.145 0.000 0.718 144 A CB 1.213 19.846 19.000 -0.611 0.000 1.266 144 A HN 0.257 nan 8.150 nan 0.000 0.403 145 K N 1.975 122.317 120.400 -0.097 0.000 2.211 145 K HA 0.616 4.936 4.320 -0.000 0.000 0.275 145 K C -1.285 175.257 176.600 -0.096 0.000 1.024 145 K CA -0.196 56.048 56.287 -0.071 0.000 0.887 145 K CB 1.400 33.867 32.500 -0.055 0.000 1.084 145 K HN 0.503 nan 8.250 nan 0.000 0.463 146 V N 4.861 124.729 119.914 -0.077 0.000 2.483 146 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 146 V C -0.739 175.303 176.094 -0.087 0.000 1.027 146 V CA -0.827 61.402 62.300 -0.118 0.000 0.855 146 V CB 1.865 33.615 31.823 -0.122 0.000 0.995 146 V HN 0.681 nan 8.190 nan 0.000 0.424 147 Q N 3.353 123.076 119.800 -0.129 0.000 2.321 147 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 147 Q C -1.528 174.422 176.000 -0.082 0.000 1.032 147 Q CA -0.505 55.272 55.803 -0.044 0.000 0.784 147 Q CB 2.645 31.373 28.738 -0.016 0.000 1.264 147 Q HN 0.703 nan 8.270 nan 0.000 0.448 148 W N 2.263 123.572 121.300 0.015 0.000 2.261 148 W HA 0.340 5.000 4.660 -0.000 0.000 0.323 148 W C 0.175 176.684 176.519 -0.017 0.000 1.243 148 W CA -0.116 57.242 57.345 0.022 0.000 1.210 148 W CB 0.880 30.370 29.460 0.050 0.000 1.149 148 W HN 0.208 nan 8.180 nan 0.000 0.562 149 K N 2.624 123.150 120.400 0.211 0.000 2.637 149 K HA 0.370 4.690 4.320 -0.000 0.000 0.248 149 K C -1.537 175.036 176.600 -0.045 0.000 0.971 149 K CA -0.755 55.562 56.287 0.050 0.000 0.858 149 K CB 1.904 34.399 32.500 -0.008 0.000 1.170 149 K HN 0.130 nan 8.250 nan 0.000 0.443 150 V N 3.487 123.301 119.914 -0.166 0.000 2.350 150 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 150 V C -0.136 175.732 176.094 -0.377 0.000 1.028 150 V CA -0.463 61.574 62.300 -0.439 0.000 0.860 150 V CB 1.032 32.467 31.823 -0.646 0.000 0.990 150 V HN 0.832 nan 8.190 nan 0.000 0.453 151 D N 4.268 124.478 120.400 -0.316 0.000 2.699 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.239 151 D C 0.605 176.826 176.300 -0.133 0.000 1.136 151 D CA 0.786 54.676 54.000 -0.184 0.000 0.668 151 D CB -1.107 39.611 40.800 -0.138 0.000 1.060 151 D HN 0.814 nan 8.370 nan 0.000 0.429 152 N N -1.903 116.726 118.700 -0.120 0.000 2.708 152 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 152 N C -0.246 175.222 175.510 -0.071 0.000 1.017 152 N CA 1.410 54.412 53.050 -0.080 0.000 0.742 152 N CB -0.990 37.462 38.487 -0.059 0.000 0.943 152 N HN 0.625 nan 8.380 nan 0.000 0.539 153 A N 0.601 123.367 122.820 -0.090 0.000 2.323 153 A HA 0.476 4.796 4.320 -0.000 0.000 0.305 153 A C 0.525 178.080 177.584 -0.048 0.000 1.275 153 A CA -0.609 51.384 52.037 -0.073 0.000 0.804 153 A CB 0.898 19.836 19.000 -0.103 0.000 1.152 153 A HN 0.212 nan 8.150 nan 0.000 0.487 154 L N 1.865 123.075 121.223 -0.021 0.000 2.581 154 L HA -0.047 4.293 4.340 -0.000 0.000 0.299 154 L C 0.502 177.383 176.870 0.017 0.000 1.261 154 L CA 1.040 55.885 54.840 0.007 0.000 0.866 154 L CB -0.022 42.042 42.059 0.008 0.000 1.113 154 L HN 0.689 nan 8.230 nan 0.000 0.514 155 Q N 1.564 121.401 119.800 0.061 0.000 2.205 155 Q HA 0.440 4.780 4.340 -0.000 0.000 0.249 155 Q C -0.458 175.576 176.000 0.056 0.000 0.948 155 Q CA -0.431 55.410 55.803 0.063 0.000 0.895 155 Q CB 1.887 30.701 28.738 0.128 0.000 1.249 155 Q HN 0.659 nan 8.270 nan 0.000 0.458 156 S N -1.386 114.335 115.700 0.035 0.000 2.500 156 S HA 0.509 4.979 4.470 -0.000 0.000 0.301 156 S C 0.439 175.055 174.600 0.027 0.000 1.092 156 S CA -0.664 57.555 58.200 0.031 0.000 1.030 156 S CB 1.532 64.743 63.200 0.018 0.000 1.031 156 S HN 0.797 nan 8.310 nan 0.000 0.483 157 G N 2.431 111.251 108.800 0.033 0.000 1.980 157 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.241 157 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.241 157 G C 0.451 175.357 174.900 0.010 0.000 0.728 157 G CA 0.611 45.727 45.100 0.028 0.000 0.968 157 G HN 0.930 nan 8.290 nan 0.000 0.377 158 N N -1.085 117.611 118.700 -0.006 0.000 2.307 158 N HA 0.139 4.879 4.740 -0.000 0.000 0.248 158 N C -0.066 175.391 175.510 -0.088 0.000 1.322 158 N CA 0.165 53.191 53.050 -0.041 0.000 0.861 158 N CB 0.339 38.797 38.487 -0.048 0.000 1.303 158 N HN 0.507 nan 8.380 nan 0.000 0.498 159 S N -0.723 114.953 115.700 -0.041 0.000 2.548 159 S HA 0.585 5.055 4.470 -0.000 0.000 0.276 159 S C -0.988 173.651 174.600 0.066 0.000 1.129 159 S CA -0.634 57.547 58.200 -0.032 0.000 0.931 159 S CB 2.419 65.615 63.200 -0.007 0.000 1.068 159 S HN 0.153 nan 8.310 nan 0.000 0.480 160 Q N 1.199 121.045 119.800 0.076 0.000 2.416 160 Q HA 0.691 5.031 4.340 -0.000 0.000 0.279 160 Q C -0.922 175.156 176.000 0.130 0.000 1.101 160 Q CA -0.955 54.901 55.803 0.088 0.000 0.830 160 Q CB 2.350 31.120 28.738 0.054 0.000 1.402 160 Q HN 0.894 nan 8.270 nan 0.000 0.445 161 E N -0.701 119.569 120.200 0.116 0.000 2.430 161 E HA 0.711 5.061 4.350 -0.000 0.000 0.279 161 E C -1.460 175.200 176.600 0.099 0.000 1.003 161 E CA -0.949 55.528 56.400 0.129 0.000 0.801 161 E CB 1.899 31.689 29.700 0.150 0.000 1.313 161 E HN 0.556 nan 8.360 nan 0.000 0.459 162 S N -0.248 115.514 115.700 0.103 0.000 2.579 162 S HA 0.686 5.156 4.470 -0.000 0.000 0.272 162 S C -1.135 173.525 174.600 0.099 0.000 1.141 162 S CA -0.764 57.486 58.200 0.085 0.000 0.843 162 S CB 1.682 64.922 63.200 0.067 0.000 1.122 162 S HN 0.425 nan 8.310 nan 0.000 0.468 163 V N 2.134 122.100 119.914 0.086 0.000 2.656 163 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 163 V C 0.733 176.878 176.094 0.085 0.000 1.051 163 V CA -0.471 61.886 62.300 0.096 0.000 0.893 163 V CB 1.820 33.695 31.823 0.086 0.000 0.999 163 V HN 1.203 nan 8.190 nan 0.000 0.426 164 T N 0.808 115.415 114.554 0.088 0.000 2.748 164 T HA 0.270 4.620 4.350 -0.000 0.000 0.304 164 T C 0.051 174.835 174.700 0.140 0.000 1.041 164 T CA -0.334 61.813 62.100 0.079 0.000 1.033 164 T CB 0.981 69.871 68.868 0.036 0.000 0.995 164 T HN 0.774 nan 8.240 nan 0.000 0.536 165 E N 0.106 120.365 120.200 0.099 0.000 2.343 165 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 165 E C 0.117 176.750 176.600 0.055 0.000 1.047 165 E CA -0.566 55.911 56.400 0.127 0.000 0.874 165 E CB 0.725 30.464 29.700 0.065 0.000 1.033 165 E HN 0.682 nan 8.360 nan 0.000 0.409 166 Q N 2.718 122.540 119.800 0.036 0.000 2.308 166 Q HA -0.138 4.202 4.340 -0.000 0.000 0.313 166 Q C -0.664 175.156 176.000 -0.300 0.000 1.075 166 Q CA 0.275 55.820 55.803 -0.430 0.000 0.995 166 Q CB 0.434 28.923 28.738 -0.415 0.000 1.107 166 Q HN 0.450 nan 8.270 nan 0.000 0.380 167 D N 1.127 121.317 120.400 -0.350 0.000 2.419 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.236 167 D C 0.379 176.556 176.300 -0.204 0.000 1.165 167 D CA 0.649 54.511 54.000 -0.230 0.000 0.882 167 D CB 0.767 41.435 40.800 -0.219 0.000 1.201 167 D HN 0.559 nan 8.370 nan 0.000 0.443 168 S N 1.564 117.180 115.700 -0.139 0.000 2.597 168 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 168 S C 1.027 175.566 174.600 -0.102 0.000 0.955 168 S CA -0.218 57.913 58.200 -0.114 0.000 0.933 168 S CB 0.231 63.388 63.200 -0.072 0.000 0.788 168 S HN 0.524 nan 8.310 nan 0.000 0.488 169 K N 0.904 121.235 120.400 -0.116 0.000 2.567 169 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 169 K C 0.128 176.661 176.600 -0.111 0.000 1.412 169 K CA 0.921 57.151 56.287 -0.095 0.000 1.020 169 K CB 0.492 32.949 32.500 -0.072 0.000 1.487 169 K HN 0.335 nan 8.250 nan 0.000 0.531 170 D N -0.780 119.536 120.400 -0.139 0.000 2.503 170 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 170 D C -0.419 175.741 176.300 -0.233 0.000 1.183 170 D CA 0.052 53.962 54.000 -0.150 0.000 0.827 170 D CB 0.733 41.468 40.800 -0.110 0.000 1.034 170 D HN 0.011 nan 8.370 nan 0.000 0.510 171 S N -0.346 115.181 115.700 -0.288 0.000 3.533 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.347 171 S C 0.608 174.888 174.600 -0.535 0.000 1.101 171 S CA 1.188 59.133 58.200 -0.426 0.000 1.009 171 S CB -2.454 60.469 63.200 -0.462 0.000 0.916 171 S HN 0.839 nan 8.310 nan 0.000 0.496 172 T N -1.704 112.598 114.554 -0.419 0.000 2.923 172 T HA 0.762 5.112 4.350 -0.000 0.000 0.281 172 T C -0.391 173.958 174.700 -0.585 0.000 0.995 172 T CA -0.670 61.205 62.100 -0.375 0.000 0.985 172 T CB 0.979 69.742 68.868 -0.174 0.000 1.114 172 T HN 0.126 nan 8.240 nan 0.000 0.548 173 Y N -0.720 119.363 120.300 -0.362 0.000 2.524 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 173 Y C 0.322 175.718 175.900 -0.840 0.000 1.012 173 Y CA -0.910 56.855 58.100 -0.558 0.000 1.068 173 Y CB 2.613 40.687 38.460 -0.643 0.000 1.249 173 Y HN 0.746 nan 8.280 nan 0.000 0.468 174 S N 2.329 117.851 115.700 -0.297 0.000 2.536 174 S HA 0.690 5.160 4.470 -0.000 0.000 0.287 174 S C -1.551 173.094 174.600 0.075 0.000 1.101 174 S CA -0.720 57.403 58.200 -0.129 0.000 0.950 174 S CB 1.602 64.789 63.200 -0.022 0.000 1.056 174 S HN 0.585 nan 8.310 nan 0.000 0.481 175 L N 1.956 123.366 121.223 0.311 0.000 2.354 175 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 175 L C -0.799 176.208 176.870 0.229 0.000 1.008 175 L CA -0.227 54.792 54.840 0.299 0.000 0.819 175 L CB 2.108 44.417 42.059 0.417 0.000 1.339 175 L HN 0.657 nan 8.230 nan 0.000 0.420 176 S N 2.241 118.052 115.700 0.185 0.000 2.779 176 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 176 S C -1.047 173.674 174.600 0.201 0.000 1.150 176 S CA -0.408 57.903 58.200 0.185 0.000 1.057 176 S CB 1.391 64.679 63.200 0.146 0.000 1.021 176 S HN 0.710 nan 8.310 nan 0.000 0.485 177 S N 2.807 118.662 115.700 0.259 0.000 2.608 177 S HA 0.818 5.288 4.470 -0.000 0.000 0.291 177 S C -0.789 174.089 174.600 0.463 0.000 1.146 177 S CA -0.234 58.182 58.200 0.359 0.000 1.043 177 S CB 1.197 64.650 63.200 0.422 0.000 1.037 177 S HN 0.768 nan 8.310 nan 0.000 0.520 178 T N 3.777 118.544 114.554 0.354 0.000 3.066 178 T HA 0.302 4.652 4.350 -0.000 0.000 0.318 178 T C -1.062 173.541 174.700 -0.161 0.000 0.979 178 T CA -0.405 61.782 62.100 0.145 0.000 1.025 178 T CB 0.830 69.742 68.868 0.074 0.000 1.002 178 T HN 0.525 nan 8.240 nan 0.000 0.453 179 L N 4.083 124.911 121.223 -0.660 0.000 2.261 179 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 179 L C -0.188 176.415 176.870 -0.445 0.000 1.059 179 L CA 0.346 54.666 54.840 -0.868 0.000 0.816 179 L CB 0.553 41.583 42.059 -1.714 0.000 1.191 179 L HN 0.526 nan 8.230 nan 0.000 0.431 180 T N 6.491 120.891 114.554 -0.257 0.000 2.749 180 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 180 T C -0.026 174.611 174.700 -0.105 0.000 0.970 180 T CA -0.271 61.731 62.100 -0.162 0.000 0.980 180 T CB 0.795 69.600 68.868 -0.105 0.000 0.924 180 T HN 0.450 nan 8.240 nan 0.000 0.456 181 L N 1.484 122.657 121.223 -0.084 0.000 2.260 181 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 181 L C 0.133 177.011 176.870 0.015 0.000 1.015 181 L CA -1.030 53.815 54.840 0.008 0.000 0.826 181 L CB 1.939 44.069 42.059 0.118 0.000 1.373 181 L HN 0.512 nan 8.230 nan 0.000 0.450 182 S N -0.383 115.360 115.700 0.072 0.000 2.454 182 S HA 0.218 4.688 4.470 -0.000 0.000 0.306 182 S C 0.521 175.192 174.600 0.117 0.000 1.100 182 S CA -0.763 57.475 58.200 0.063 0.000 1.087 182 S CB 1.869 65.101 63.200 0.054 0.000 1.019 182 S HN 0.591 nan 8.310 nan 0.000 0.480 183 K N 2.825 123.285 120.400 0.100 0.000 2.037 183 K HA -0.346 3.974 4.320 -0.000 0.000 0.229 183 K C 2.011 178.711 176.600 0.167 0.000 1.040 183 K CA 2.243 58.620 56.287 0.150 0.000 0.981 183 K CB -0.693 31.862 32.500 0.092 0.000 0.749 183 K HN 0.736 nan 8.250 nan 0.000 0.451 184 A N 1.395 124.275 122.820 0.100 0.000 1.859 184 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 184 A C 1.912 179.544 177.584 0.080 0.000 1.198 184 A CA 2.279 54.356 52.037 0.067 0.000 0.629 184 A CB -0.942 18.082 19.000 0.041 0.000 0.830 184 A HN 0.609 nan 8.150 nan 0.000 0.446 185 D N -1.570 118.898 120.400 0.114 0.000 2.106 185 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 185 D C 1.745 178.210 176.300 0.276 0.000 0.997 185 D CA 2.009 56.105 54.000 0.159 0.000 0.834 185 D CB -0.603 40.300 40.800 0.171 0.000 0.956 185 D HN 0.591 nan 8.370 nan 0.000 0.448 186 Y N 2.066 122.477 120.300 0.184 0.000 2.081 186 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 186 Y C 2.067 178.124 175.900 0.262 0.000 1.163 186 Y CA 1.855 60.118 58.100 0.271 0.000 1.135 186 Y CB -0.497 38.029 38.460 0.109 0.000 0.970 186 Y HN 0.008 nan 8.280 nan 0.000 0.498 187 E N 0.074 120.258 120.200 -0.027 0.000 2.333 187 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 187 E C 1.562 178.075 176.600 -0.146 0.000 1.007 187 E CA 0.987 57.289 56.400 -0.164 0.000 0.845 187 E CB -0.186 29.485 29.700 -0.048 0.000 0.766 187 E HN 0.531 nan 8.360 nan 0.000 0.507 188 K N 0.474 120.776 120.400 -0.163 0.000 2.569 188 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 188 K C 0.107 176.239 176.600 -0.781 0.000 1.026 188 K CA 0.431 56.475 56.287 -0.405 0.000 1.093 188 K CB 0.098 32.337 32.500 -0.436 0.000 0.849 188 K HN 0.160 nan 8.250 nan 0.000 0.509 189 H N -1.310 117.733 119.070 -0.044 0.000 3.008 189 H HA 0.164 4.720 4.556 -0.000 0.000 0.354 189 H C 0.224 175.515 175.328 -0.061 0.000 1.252 189 H CA -0.683 55.312 56.048 -0.088 0.000 1.117 189 H CB 2.021 31.665 29.762 -0.197 0.000 1.857 189 H HN -0.205 nan 8.280 nan 0.000 0.547 190 K N 0.556 120.978 120.400 0.035 0.000 2.218 190 K HA 0.215 4.535 4.320 -0.000 0.000 0.214 190 K C -0.070 176.527 176.600 -0.005 0.000 1.033 190 K CA 0.339 56.638 56.287 0.019 0.000 0.949 190 K CB 0.495 32.991 32.500 -0.007 0.000 0.993 190 K HN 0.198 nan 8.250 nan 0.000 0.464 191 V N 2.359 122.195 119.914 -0.129 0.000 2.546 191 V HA 0.203 4.323 4.120 -0.000 0.000 0.284 191 V C -1.049 174.789 176.094 -0.426 0.000 1.050 191 V CA -0.428 61.756 62.300 -0.194 0.000 0.981 191 V CB 0.742 32.483 31.823 -0.137 0.000 0.990 191 V HN 0.177 nan 8.190 nan 0.000 0.474 192 Y N 2.738 122.782 120.300 -0.427 0.000 2.338 192 Y HA 0.711 5.261 4.550 -0.000 0.000 0.328 192 Y C 0.362 176.184 175.900 -0.130 0.000 0.965 192 Y CA -0.371 57.554 58.100 -0.291 0.000 1.208 192 Y CB 1.763 39.923 38.460 -0.500 0.000 1.132 192 Y HN 0.770 nan 8.280 nan 0.000 0.469 193 A N 1.634 124.507 122.820 0.089 0.000 2.330 193 A HA 0.757 5.077 4.320 -0.000 0.000 0.329 193 A C -1.120 176.463 177.584 -0.002 0.000 1.135 193 A CA -0.676 51.388 52.037 0.046 0.000 0.817 193 A CB 1.213 20.197 19.000 -0.026 0.000 1.269 193 A HN 0.827 nan 8.150 nan 0.000 0.469 194 c N 1.510 120.005 118.600 -0.176 0.000 2.547 194 c HA 0.572 5.142 4.570 -0.000 0.000 0.327 194 c C -0.331 173.582 174.090 -0.296 0.000 1.076 194 c CA -0.425 55.625 56.329 -0.464 0.000 1.390 194 c CB -0.714 41.406 42.510 -0.650 0.000 1.918 194 c HN 0.919 nan 8.230 nan 0.000 0.438 195 E N 4.413 124.465 120.200 -0.246 0.000 2.089 195 E HA 0.509 4.859 4.350 -0.000 0.000 0.284 195 E C -0.894 175.600 176.600 -0.177 0.000 1.023 195 E CA -0.185 56.115 56.400 -0.167 0.000 0.819 195 E CB 0.993 30.626 29.700 -0.112 0.000 1.076 195 E HN 0.629 nan 8.360 nan 0.000 0.396 196 V N 4.333 124.150 119.914 -0.162 0.000 2.427 196 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 196 V C -0.015 176.010 176.094 -0.116 0.000 1.034 196 V CA -0.498 61.708 62.300 -0.158 0.000 0.893 196 V CB 1.892 33.611 31.823 -0.173 0.000 0.982 196 V HN 0.717 nan 8.190 nan 0.000 0.452 197 T N 4.037 118.527 114.554 -0.107 0.000 2.824 197 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 197 T C -1.093 173.584 174.700 -0.038 0.000 0.993 197 T CA -0.406 61.653 62.100 -0.068 0.000 0.967 197 T CB 1.106 69.935 68.868 -0.065 0.000 0.960 197 T HN 0.856 nan 8.240 nan 0.000 0.441 198 H N 0.591 119.572 119.070 -0.147 0.000 3.016 198 H HA 0.341 4.897 4.556 -0.000 0.000 0.362 198 H C 0.834 176.107 175.328 -0.091 0.000 1.233 198 H CA -0.615 55.339 56.048 -0.157 0.000 1.124 198 H CB 1.859 31.498 29.762 -0.205 0.000 1.850 198 H HN 0.544 nan 8.280 nan 0.000 0.549 199 Q N 2.068 121.445 119.800 -0.705 0.000 2.135 199 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 199 Q C 1.297 177.152 176.000 -0.243 0.000 0.981 199 Q CA 1.950 57.496 55.803 -0.428 0.000 0.856 199 Q CB -0.417 28.043 28.738 -0.463 0.000 0.902 199 Q HN 0.898 nan 8.270 nan 0.000 0.425 200 G N 0.278 108.963 108.800 -0.192 0.000 2.776 200 G HA2 0.076 4.036 3.960 -0.000 0.000 0.209 200 G HA3 0.076 4.036 3.960 -0.000 0.000 0.209 200 G C 0.207 175.150 174.900 0.073 0.000 1.145 200 G CA -0.101 45.043 45.100 0.074 0.000 0.791 200 G HN 0.187 nan 8.290 nan 0.000 0.530 201 L N 1.360 122.603 121.223 0.034 0.000 2.287 201 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 201 L C 1.695 178.558 176.870 -0.012 0.000 1.022 201 L CA -0.513 54.338 54.840 0.017 0.000 0.814 201 L CB 1.908 43.977 42.059 0.016 0.000 1.217 201 L HN 0.172 nan 8.230 nan 0.000 0.420 202 S N 0.936 116.631 115.700 -0.009 0.000 2.442 202 S HA -0.055 4.415 4.470 -0.000 0.000 0.236 202 S C 0.630 175.217 174.600 -0.021 0.000 1.007 202 S CA 0.601 58.791 58.200 -0.015 0.000 0.965 202 S CB -0.195 62.999 63.200 -0.011 0.000 0.773 202 S HN 0.738 nan 8.310 nan 0.000 0.504 203 S N -0.535 115.152 115.700 -0.023 0.000 2.543 203 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 203 S C -3.542 171.038 174.600 -0.034 0.000 1.149 203 S CA -1.564 56.619 58.200 -0.028 0.000 0.866 203 S CB 0.708 63.893 63.200 -0.026 0.000 1.111 203 S HN 0.008 nan 8.310 nan 0.000 0.457 204 P HA 0.162 nan 4.420 nan 0.000 0.261 204 P C -0.919 176.347 177.300 -0.057 0.000 1.173 204 P CA -0.118 62.952 63.100 -0.051 0.000 0.760 204 P CB 0.282 31.950 31.700 -0.053 0.000 0.783 205 V N 4.678 124.551 119.914 -0.069 0.000 2.383 205 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 205 V C 0.544 176.581 176.094 -0.096 0.000 1.036 205 V CA -0.017 62.236 62.300 -0.078 0.000 0.889 205 V CB 1.325 33.097 31.823 -0.084 0.000 0.985 205 V HN 0.497 nan 8.190 nan 0.000 0.459 206 T N 5.690 120.192 114.554 -0.087 0.000 2.867 206 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 206 T C -0.349 174.297 174.700 -0.089 0.000 1.000 206 T CA -0.755 61.290 62.100 -0.091 0.000 1.042 206 T CB 1.069 69.895 68.868 -0.071 0.000 0.973 206 T HN 0.420 nan 8.240 nan 0.000 0.465 207 K N 2.501 122.846 120.400 -0.092 0.000 2.541 207 K HA 0.601 4.921 4.320 -0.000 0.000 0.250 207 K C -0.632 175.970 176.600 0.003 0.000 0.950 207 K CA -0.600 55.647 56.287 -0.067 0.000 0.805 207 K CB 2.045 34.476 32.500 -0.115 0.000 1.166 207 K HN 0.836 nan 8.250 nan 0.000 0.430 208 S N 1.440 117.176 115.700 0.060 0.000 2.720 208 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 208 S C -0.769 173.983 174.600 0.252 0.000 1.168 208 S CA -0.818 57.456 58.200 0.124 0.000 0.832 208 S CB 1.513 64.722 63.200 0.016 0.000 1.166 208 S HN 0.471 nan 8.310 nan 0.000 0.493 209 F N -1.516 118.513 119.950 0.131 0.000 2.713 209 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 209 F C -1.735 174.172 175.800 0.178 0.000 1.141 209 F CA -1.069 57.006 58.000 0.126 0.000 0.939 209 F CB 0.997 40.071 39.000 0.124 0.000 1.325 209 F HN 0.533 nan 8.300 nan 0.000 0.453 210 N N 1.879 120.708 118.700 0.215 0.000 2.417 210 N HA 0.276 5.016 4.740 -0.000 0.000 0.274 210 N C -0.979 174.678 175.510 0.246 0.000 0.987 210 N CA -0.735 52.380 53.050 0.107 0.000 0.912 210 N CB 2.416 40.954 38.487 0.085 0.000 1.177 210 N HN 0.736 nan 8.380 nan 0.000 0.490 211 R N 1.099 121.717 120.500 0.197 0.000 2.523 211 R HA 0.021 4.361 4.340 -0.000 0.000 0.281 211 R C 1.180 177.563 176.300 0.138 0.000 0.969 211 R CA 1.655 57.875 56.100 0.200 0.000 1.093 211 R CB -0.130 30.144 30.300 -0.044 0.000 0.917 211 R HN 0.864 nan 8.270 nan 0.000 0.408 212 G N 3.446 112.340 108.800 0.156 0.000 5.353 212 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.283 212 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.283 212 G C -0.409 174.556 174.900 0.109 0.000 1.457 212 G CA 0.228 45.391 45.100 0.104 0.000 0.951 212 G HN 0.724 nan 8.290 nan 0.000 0.731 213 E N 1.898 122.160 120.200 0.103 0.000 3.102 213 E HA 0.171 4.521 4.350 -0.000 0.000 0.235 213 E C 1.128 177.792 176.600 0.107 0.000 0.995 213 E CA 0.196 56.652 56.400 0.093 0.000 0.950 213 E CB -0.084 29.670 29.700 0.091 0.000 0.905 213 E HN 0.648 nan 8.360 nan 0.000 0.553 214 C N 0.000 119.348 119.300 0.080 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.062 59.018 0.073 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568