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 1xxq_1_B DATA FIRST_RESID 8 DATA SEQUENCE TQTTGTSQTI EVGLWGGPGG NAWDDGSYTG IREINLSHGD AIGAFSVIYD DATA SEQUENCE LNGQPFTGPT HPGNEPSFKT VKITLDFPNE FLVSVSGYTG VLARLATGKD DATA SEQUENCE VIRSLTFKTN KKTYGPYGKE EGTPFSLPIE NGLIVGFKGR SGFVVDAIGF DATA SEQUENCE HLSL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.009 0.000 1.109 8 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 Q N 1.823 121.617 119.800 -0.009 0.000 2.288 9 Q HA 0.545 4.885 4.340 0.000 0.000 0.258 9 Q C 0.988 176.981 176.000 -0.010 0.000 0.957 9 Q CA 0.317 56.113 55.803 -0.011 0.000 0.919 9 Q CB 0.780 29.511 28.738 -0.012 0.000 1.185 9 Q HN 0.868 nan 8.270 nan 0.000 0.408 10 T N -0.962 113.585 114.554 -0.011 0.000 3.043 10 T HA 0.264 4.614 4.350 0.000 0.000 0.272 10 T C 0.356 175.049 174.700 -0.011 0.000 0.990 10 T CA 0.124 62.218 62.100 -0.010 0.000 0.897 10 T CB 0.419 69.281 68.868 -0.010 0.000 1.111 10 T HN 0.451 nan 8.240 nan 0.000 0.529 11 T N -0.415 114.131 114.554 -0.013 0.000 2.896 11 T HA 0.602 4.952 4.350 0.000 0.000 0.297 11 T C 0.859 175.549 174.700 -0.018 0.000 1.108 11 T CA 0.039 62.130 62.100 -0.015 0.000 1.004 11 T CB 1.533 70.392 68.868 -0.015 0.000 1.159 11 T HN 0.096 nan 8.240 nan 0.000 0.499 12 G N 1.332 110.121 108.800 -0.019 0.000 2.985 12 G HA2 0.222 4.182 3.960 0.000 0.000 0.209 12 G HA3 0.222 4.182 3.960 0.000 0.000 0.209 12 G C 0.344 175.226 174.900 -0.031 0.000 1.165 12 G CA 0.070 45.156 45.100 -0.023 0.000 0.776 12 G HN 0.684 nan 8.290 nan 0.000 0.541 13 T N 1.456 115.990 114.554 -0.033 0.000 2.767 13 T HA 0.467 4.817 4.350 0.000 0.000 0.284 13 T C 0.660 175.332 174.700 -0.047 0.000 0.973 13 T CA -0.395 61.678 62.100 -0.045 0.000 0.996 13 T CB 1.591 70.433 68.868 -0.042 0.000 0.927 13 T HN 0.284 nan 8.240 nan 0.000 0.456 14 S N 3.470 119.134 115.700 -0.061 0.000 2.617 14 S HA 0.431 4.901 4.470 0.000 0.000 0.259 14 S C -0.211 174.354 174.600 -0.060 0.000 1.301 14 S CA -0.739 57.426 58.200 -0.059 0.000 0.984 14 S CB 0.504 63.661 63.200 -0.071 0.000 0.954 14 S HN 0.850 nan 8.310 nan 0.000 0.572 15 Q N -0.983 118.790 119.800 -0.044 0.000 2.553 15 Q HA 0.725 5.065 4.340 0.000 0.000 0.293 15 Q C -1.389 174.605 176.000 -0.009 0.000 1.038 15 Q CA -1.131 54.657 55.803 -0.025 0.000 0.777 15 Q CB 1.751 30.485 28.738 -0.005 0.000 1.487 15 Q HN 0.825 nan 8.270 nan 0.000 0.426 16 T N -2.009 112.567 114.554 0.037 0.000 2.883 16 T HA 0.608 4.958 4.350 0.000 0.000 0.296 16 T C -0.031 174.726 174.700 0.096 0.000 1.117 16 T CA -0.843 61.298 62.100 0.067 0.000 1.006 16 T CB 0.881 69.806 68.868 0.095 0.000 1.191 16 T HN 0.571 nan 8.240 nan 0.000 0.508 17 I N 1.202 121.817 120.570 0.075 0.000 2.692 17 I HA 0.234 4.404 4.170 0.000 0.000 0.284 17 I C 0.428 176.577 176.117 0.054 0.000 1.159 17 I CA 0.201 61.533 61.300 0.053 0.000 1.423 17 I CB 0.479 38.508 38.000 0.050 0.000 1.380 17 I HN 0.683 nan 8.210 nan 0.000 0.580 18 E N 4.656 124.849 120.200 -0.012 0.000 2.241 18 E HA 0.432 4.782 4.350 0.000 0.000 0.263 18 E C -1.252 175.282 176.600 -0.109 0.000 0.882 18 E CA -0.607 55.728 56.400 -0.108 0.000 0.769 18 E CB 2.300 31.878 29.700 -0.203 0.000 1.185 18 E HN 0.397 nan 8.360 nan 0.000 0.415 19 V N 0.256 120.126 119.914 -0.073 0.000 2.769 19 V HA 1.026 5.146 4.120 0.000 0.000 0.312 19 V C 0.514 176.393 176.094 -0.358 0.000 1.058 19 V CA 0.156 62.389 62.300 -0.111 0.000 0.952 19 V CB 1.087 33.007 31.823 0.162 0.000 1.019 19 V HN 0.879 nan 8.190 nan 0.000 0.445 20 G N 1.861 110.174 108.800 -0.813 0.000 2.409 20 G HA2 -0.014 3.946 3.960 0.000 0.000 0.421 20 G HA3 -0.014 3.946 3.960 0.000 0.000 0.421 20 G C -1.078 173.370 174.900 -0.754 0.000 1.259 20 G CA -0.523 43.854 45.100 -1.205 0.000 1.011 20 G HN 1.067 nan 8.290 nan 0.000 0.497 21 L N -0.282 120.569 121.223 -0.620 0.000 2.399 21 L HA 0.556 4.896 4.340 0.000 0.000 0.266 21 L C 0.244 176.713 176.870 -0.670 0.000 1.114 21 L CA -0.741 53.744 54.840 -0.592 0.000 0.804 21 L CB 1.034 42.851 42.059 -0.403 0.000 1.146 21 L HN 0.539 nan 8.230 nan 0.000 0.451 22 W N 1.479 122.479 121.300 -0.500 0.000 2.478 22 W HA 0.580 5.240 4.660 0.000 0.000 0.318 22 W C 0.460 176.699 176.519 -0.467 0.000 1.062 22 W CA -0.107 56.882 57.345 -0.593 0.000 1.210 22 W CB 1.671 30.400 29.460 -1.218 0.000 1.325 22 W HN 0.726 nan 8.180 nan 0.000 0.496 23 G N 1.049 109.780 108.800 -0.114 0.000 2.316 23 G HA2 0.238 4.198 3.960 0.000 0.000 0.349 23 G HA3 0.238 4.198 3.960 0.000 0.000 0.349 23 G C -0.705 174.164 174.900 -0.051 0.000 1.274 23 G CA -0.510 44.556 45.100 -0.057 0.000 1.018 23 G HN 0.709 nan 8.290 nan 0.000 0.486 24 G N -0.878 107.909 108.800 -0.021 0.000 2.552 24 G HA2 0.749 4.709 3.960 0.000 0.000 0.318 24 G HA3 0.749 4.709 3.960 0.000 0.000 0.318 24 G C -1.050 173.829 174.900 -0.036 0.000 1.240 24 G CA -0.270 44.820 45.100 -0.018 0.000 1.002 24 G HN 0.647 nan 8.290 nan 0.000 0.493 25 P HA 0.133 nan 4.420 nan 0.000 0.255 25 P C 1.038 178.332 177.300 -0.009 0.000 1.248 25 P CA 0.167 63.248 63.100 -0.032 0.000 0.807 25 P CB 0.413 32.095 31.700 -0.030 0.000 1.150 26 G N 0.081 108.888 108.800 0.012 0.000 2.653 26 G HA2 0.410 4.370 3.960 0.000 0.000 0.265 26 G HA3 0.410 4.370 3.960 0.000 0.000 0.265 26 G C 0.465 175.395 174.900 0.049 0.000 1.237 26 G CA 0.366 45.487 45.100 0.035 0.000 0.946 26 G HN 0.446 nan 8.290 nan 0.000 0.522 27 G N -0.391 108.453 108.800 0.074 0.000 2.645 27 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 27 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 27 G C -0.334 174.621 174.900 0.091 0.000 1.322 27 G CA 0.020 45.181 45.100 0.102 0.000 0.898 27 G HN 0.983 nan 8.290 nan 0.000 0.573 28 N N 0.499 119.277 118.700 0.132 0.000 2.284 28 N HA 0.609 5.349 4.740 0.000 0.000 0.300 28 N C 0.366 175.971 175.510 0.158 0.000 1.047 28 N CA 0.187 53.314 53.050 0.129 0.000 0.821 28 N CB 1.924 40.499 38.487 0.146 0.000 1.337 28 N HN 1.196 nan 8.380 nan 0.000 0.482 29 A N 2.294 125.163 122.820 0.082 0.000 2.462 29 A HA 0.410 4.730 4.320 0.000 0.000 0.243 29 A C -0.319 177.364 177.584 0.166 0.000 1.076 29 A CA -0.191 51.855 52.037 0.015 0.000 0.773 29 A CB 0.183 19.165 19.000 -0.029 0.000 1.010 29 A HN 0.741 nan 8.150 nan 0.000 0.493 30 W N 0.746 122.055 121.300 0.015 0.000 3.167 30 W HA 0.675 5.335 4.660 -0.000 0.000 0.324 30 W C -1.925 174.629 176.519 0.058 0.000 1.230 30 W CA -0.856 56.517 57.345 0.046 0.000 1.184 30 W CB 1.536 30.989 29.460 -0.012 0.000 1.414 30 W HN 0.575 nan 8.180 nan 0.000 0.551 31 D N 1.585 122.282 120.400 0.494 0.000 2.613 31 D HA 0.114 4.754 4.640 0.000 0.000 0.230 31 D C 0.054 176.678 176.300 0.540 0.000 1.365 31 D CA -0.260 53.991 54.000 0.419 0.000 0.976 31 D CB 1.509 42.452 40.800 0.238 0.000 1.415 31 D HN 0.245 nan 8.370 nan 0.000 0.589 32 D N 2.175 123.005 120.400 0.717 0.000 2.264 32 D HA 0.167 4.808 4.640 0.000 0.000 0.208 32 D C 1.371 177.885 176.300 0.357 0.000 0.966 32 D CA 1.471 55.856 54.000 0.641 0.000 0.864 32 D CB 0.088 41.399 40.800 0.851 0.000 0.933 32 D HN 0.772 nan 8.370 nan 0.000 0.499 33 G N 0.004 108.908 108.800 0.173 0.000 2.615 33 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 33 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 33 G C -0.318 174.216 174.900 -0.610 0.000 1.339 33 G CA -0.122 44.798 45.100 -0.299 0.000 0.884 33 G HN 0.506 nan 8.290 nan 0.000 0.559 34 S N -0.842 114.368 115.700 -0.816 0.000 2.568 34 S HA 0.930 5.400 4.470 0.000 0.000 0.302 34 S C -0.646 173.383 174.600 -0.951 0.000 1.082 34 S CA -0.398 57.402 58.200 -0.667 0.000 1.009 34 S CB 2.387 65.311 63.200 -0.460 0.000 1.069 34 S HN 1.124 nan 8.310 nan 0.000 0.500 35 Y N -0.497 119.639 120.300 -0.275 0.000 3.175 35 Y HA 0.531 5.081 4.550 0.000 0.000 0.294 35 Y C 1.746 177.602 175.900 -0.074 0.000 1.750 35 Y CA -0.452 57.523 58.100 -0.209 0.000 1.054 35 Y CB 0.352 38.669 38.460 -0.239 0.000 1.465 35 Y HN 0.739 nan 8.280 nan 0.000 0.535 36 T N -2.240 112.422 114.554 0.179 0.000 3.054 36 T HA 0.640 4.990 4.350 0.000 0.000 0.255 36 T C 0.355 175.185 174.700 0.217 0.000 1.035 36 T CA 0.349 62.538 62.100 0.149 0.000 0.941 36 T CB -0.103 68.843 68.868 0.131 0.000 1.026 36 T HN 1.057 nan 8.240 nan 0.000 0.533 37 G N 0.592 109.530 108.800 0.231 0.000 2.315 37 G HA2 0.474 4.434 3.960 0.000 0.000 0.294 37 G HA3 0.474 4.434 3.960 0.000 0.000 0.294 37 G C -2.196 172.812 174.900 0.179 0.000 1.300 37 G CA -1.076 44.182 45.100 0.264 0.000 0.843 37 G HN 0.320 nan 8.290 nan 0.000 0.527 38 I N 0.315 120.981 120.570 0.161 0.000 2.436 38 I HA 0.470 4.640 4.170 0.000 0.000 0.289 38 I C 0.969 177.044 176.117 -0.070 0.000 1.010 38 I CA -0.766 60.567 61.300 0.055 0.000 1.098 38 I CB 2.445 40.556 38.000 0.186 0.000 1.266 38 I HN 0.609 nan 8.210 nan 0.000 0.434 39 R N 2.631 122.995 120.500 -0.227 0.000 2.191 39 R HA 0.259 4.599 4.340 0.000 0.000 0.196 39 R C 0.175 176.378 176.300 -0.161 0.000 0.991 39 R CA 0.304 56.291 56.100 -0.187 0.000 1.075 39 R CB 0.785 30.926 30.300 -0.265 0.000 1.040 39 R HN 0.611 nan 8.270 nan 0.000 0.526 40 E N 0.330 120.377 120.200 -0.256 0.000 2.372 40 E HA 0.377 4.727 4.350 0.000 0.000 0.279 40 E C -1.575 174.774 176.600 -0.419 0.000 0.946 40 E CA -0.511 55.711 56.400 -0.297 0.000 0.769 40 E CB 1.898 31.446 29.700 -0.253 0.000 1.230 40 E HN -0.045 nan 8.360 nan 0.000 0.442 41 I N 3.115 123.402 120.570 -0.473 0.000 2.466 41 I HA 0.379 4.549 4.170 0.000 0.000 0.289 41 I C -0.786 175.010 176.117 -0.535 0.000 1.026 41 I CA -0.879 60.044 61.300 -0.629 0.000 1.078 41 I CB 1.856 39.392 38.000 -0.774 0.000 1.249 41 I HN 0.345 nan 8.210 nan 0.000 0.429 42 N N 7.430 125.806 118.700 -0.540 0.000 2.407 42 N HA 0.655 5.395 4.740 0.000 0.000 0.277 42 N C -1.199 174.099 175.510 -0.354 0.000 0.995 42 N CA -0.444 52.376 53.050 -0.383 0.000 0.903 42 N CB 2.566 40.867 38.487 -0.309 0.000 1.218 42 N HN 0.378 nan 8.380 nan 0.000 0.487 43 L N -0.576 120.498 121.223 -0.249 0.000 2.322 43 L HA 0.834 5.174 4.340 0.000 0.000 0.252 43 L C -0.079 176.774 176.870 -0.027 0.000 1.055 43 L CA -0.942 53.840 54.840 -0.098 0.000 0.849 43 L CB 1.397 43.445 42.059 -0.019 0.000 1.446 43 L HN 0.407 nan 8.230 nan 0.000 0.416 44 S N -0.959 114.805 115.700 0.107 0.000 2.570 44 S HA 0.916 5.386 4.470 0.000 0.000 0.286 44 S C -1.179 173.586 174.600 0.275 0.000 1.099 44 S CA -0.442 57.884 58.200 0.210 0.000 0.913 44 S CB 1.452 64.799 63.200 0.246 0.000 1.085 44 S HN 1.392 nan 8.310 nan 0.000 0.480 45 H N -0.353 118.653 119.070 -0.107 0.000 3.037 45 H HA 0.801 5.357 4.556 0.000 0.000 0.355 45 H C -0.131 174.644 175.328 -0.922 0.000 1.263 45 H CA -0.468 55.279 56.048 -0.502 0.000 1.129 45 H CB 1.177 30.854 29.762 -0.142 0.000 1.861 45 H HN 1.009 nan 8.280 nan 0.000 0.546 46 G N 1.031 108.995 108.800 -1.393 0.000 3.504 46 G HA2 0.024 3.984 3.960 0.000 0.000 0.157 46 G HA3 0.024 3.984 3.960 0.000 0.000 0.157 46 G C -0.322 174.312 174.900 -0.444 0.000 1.245 46 G CA 0.229 44.769 45.100 -0.933 0.000 1.410 46 G HN 0.599 nan 8.290 nan 0.000 0.731 47 D N 1.233 121.493 120.400 -0.233 0.000 2.339 47 D HA 0.581 5.221 4.640 0.000 0.000 0.217 47 D C 0.743 177.073 176.300 0.049 0.000 1.050 47 D CA 0.786 54.784 54.000 -0.003 0.000 0.856 47 D CB 0.877 41.748 40.800 0.120 0.000 0.922 47 D HN 0.721 nan 8.370 nan 0.000 0.518 48 A N -0.293 122.504 122.820 -0.038 0.000 2.467 48 A HA 0.527 4.847 4.320 0.000 0.000 0.301 48 A C -1.721 175.898 177.584 0.059 0.000 1.126 48 A CA -0.826 51.286 52.037 0.125 0.000 0.632 48 A CB 0.613 19.807 19.000 0.323 0.000 1.331 48 A HN 0.012 nan 8.150 nan 0.000 0.482 49 I N 1.679 122.391 120.570 0.236 0.000 2.321 49 I HA 0.427 4.597 4.170 0.000 0.000 0.291 49 I C 1.208 177.571 176.117 0.410 0.000 0.998 49 I CA 0.436 61.900 61.300 0.274 0.000 1.227 49 I CB 0.300 38.452 38.000 0.253 0.000 1.368 49 I HN 0.888 nan 8.210 nan 0.000 0.466 50 G N 5.349 114.473 108.800 0.540 0.000 2.615 50 G HA2 0.308 4.268 3.960 0.000 0.000 0.213 50 G HA3 0.308 4.268 3.960 0.000 0.000 0.213 50 G C 0.468 175.487 174.900 0.198 0.000 1.215 50 G CA 0.397 45.710 45.100 0.356 0.000 0.843 50 G HN 0.635 nan 8.290 nan 0.000 0.571 51 A N -0.746 122.186 122.820 0.186 0.000 2.304 51 A HA 0.714 5.034 4.320 0.000 0.000 0.301 51 A C -1.621 176.083 177.584 0.199 0.000 1.132 51 A CA -0.474 51.631 52.037 0.115 0.000 0.819 51 A CB 0.918 19.929 19.000 0.019 0.000 1.094 51 A HN 0.602 nan 8.150 nan 0.000 0.492 52 F N 1.335 121.272 119.950 -0.022 0.000 2.915 52 F HA 0.518 5.045 4.527 -0.000 0.000 0.350 52 F C -0.603 175.122 175.800 -0.125 0.000 1.248 52 F CA 0.040 58.012 58.000 -0.047 0.000 1.084 52 F CB 1.489 40.536 39.000 0.078 0.000 1.391 52 F HN 0.455 nan 8.300 nan 0.000 0.548 53 S N 3.985 119.261 115.700 -0.707 0.000 2.541 53 S HA 0.870 5.341 4.470 0.000 0.000 0.280 53 S C -1.323 172.828 174.600 -0.749 0.000 1.112 53 S CA -0.767 57.077 58.200 -0.592 0.000 0.925 53 S CB 2.282 65.234 63.200 -0.413 0.000 1.067 53 S HN 0.390 nan 8.310 nan 0.000 0.479 54 V N 2.691 122.236 119.914 -0.615 0.000 2.823 54 V HA 0.583 4.703 4.120 0.000 0.000 0.312 54 V C -0.795 174.921 176.094 -0.631 0.000 1.072 54 V CA -0.723 61.145 62.300 -0.720 0.000 0.937 54 V CB 1.871 33.153 31.823 -0.902 0.000 1.013 54 V HN 0.823 nan 8.190 nan 0.000 0.430 55 I N 3.351 123.569 120.570 -0.587 0.000 2.354 55 I HA 0.437 4.607 4.170 0.000 0.000 0.286 55 I C -0.879 174.962 176.117 -0.461 0.000 1.007 55 I CA -0.341 60.712 61.300 -0.411 0.000 1.167 55 I CB 1.017 38.841 38.000 -0.293 0.000 1.320 55 I HN 0.548 nan 8.210 nan 0.000 0.458 56 Y N 3.446 123.599 120.300 -0.245 0.000 2.408 56 Y HA 0.312 4.862 4.550 0.000 0.000 0.324 56 Y C 0.278 176.035 175.900 -0.238 0.000 1.302 56 Y CA -0.476 57.460 58.100 -0.273 0.000 1.384 56 Y CB 0.742 38.855 38.460 -0.579 0.000 1.367 56 Y HN 0.463 nan 8.280 nan 0.000 0.525 57 D N 0.559 120.908 120.400 -0.086 0.000 2.192 57 D HA 0.411 5.051 4.640 0.000 0.000 0.246 57 D C -1.785 174.541 176.300 0.042 0.000 1.042 57 D CA -0.439 53.428 54.000 -0.222 0.000 0.847 57 D CB 1.149 41.512 40.800 -0.728 0.000 1.186 57 D HN 0.351 nan 8.370 nan 0.000 0.461 58 L N 3.796 125.069 121.223 0.083 0.000 2.442 58 L HA 0.447 4.787 4.340 0.000 0.000 0.261 58 L C -0.748 176.169 176.870 0.079 0.000 1.000 58 L CA -0.248 54.652 54.840 0.100 0.000 0.882 58 L CB 0.098 42.211 42.059 0.090 0.000 1.207 58 L HN 0.704 nan 8.230 nan 0.000 0.443 59 N N 3.901 122.651 118.700 0.082 0.000 2.740 59 N HA -0.189 4.551 4.740 0.000 0.000 0.248 59 N C 0.937 176.511 175.510 0.106 0.000 1.062 59 N CA 0.861 53.961 53.050 0.083 0.000 0.704 59 N CB -1.044 37.472 38.487 0.048 0.000 0.968 59 N HN 1.201 nan 8.380 nan 0.000 0.547 60 G N -2.059 106.833 108.800 0.154 0.000 2.195 60 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 60 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 60 G C -0.256 174.724 174.900 0.133 0.000 0.984 60 G CA 0.362 45.570 45.100 0.181 0.000 0.633 60 G HN 0.369 nan 8.290 nan 0.000 0.525 61 Q N 0.140 119.995 119.800 0.092 0.000 2.377 61 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 61 Q C -2.774 173.259 176.000 0.054 0.000 1.077 61 Q CA -1.994 53.853 55.803 0.073 0.000 0.820 61 Q CB 2.264 31.053 28.738 0.084 0.000 1.347 61 Q HN 0.144 nan 8.270 nan 0.000 0.444 62 P HA 0.163 nan 4.420 nan 0.000 0.269 62 P C -1.037 176.318 177.300 0.092 0.000 1.209 62 P CA 0.127 63.224 63.100 -0.005 0.000 0.776 62 P CB 0.283 31.954 31.700 -0.048 0.000 0.876 63 F N 1.641 121.551 119.950 -0.067 0.000 2.671 63 F HA 0.273 4.800 4.527 -0.000 0.000 0.332 63 F C -0.538 175.223 175.800 -0.066 0.000 1.189 63 F CA -0.298 57.686 58.000 -0.027 0.000 0.988 63 F CB 1.023 40.051 39.000 0.046 0.000 1.258 63 F HN 0.053 nan 8.300 nan 0.000 0.471 64 T N 4.953 119.207 114.554 -0.501 0.000 2.779 64 T HA 0.431 4.781 4.350 0.000 0.000 0.296 64 T C 0.660 175.195 174.700 -0.275 0.000 0.938 64 T CA 0.102 61.991 62.100 -0.352 0.000 1.119 64 T CB 0.747 69.412 68.868 -0.338 0.000 0.891 64 T HN 0.797 nan 8.240 nan 0.000 0.526 65 G N 4.256 113.046 108.800 -0.017 0.000 2.580 65 G HA2 0.518 4.478 3.960 0.000 0.000 0.278 65 G HA3 0.518 4.478 3.960 0.000 0.000 0.278 65 G C -2.327 172.579 174.900 0.010 0.000 1.212 65 G CA -1.353 43.870 45.100 0.206 0.000 0.939 65 G HN 0.453 nan 8.290 nan 0.000 0.513 66 P HA 0.146 nan 4.420 nan 0.000 0.269 66 P C 0.362 177.348 177.300 -0.524 0.000 1.215 66 P CA -0.001 63.004 63.100 -0.158 0.000 0.780 66 P CB 0.605 32.288 31.700 -0.029 0.000 0.898 67 T N -0.974 113.249 114.554 -0.551 0.000 2.913 67 T HA 0.301 4.651 4.350 0.000 0.000 0.287 67 T C 0.082 174.186 174.700 -0.992 0.000 1.008 67 T CA -0.499 61.212 62.100 -0.649 0.000 1.067 67 T CB 0.395 69.049 68.868 -0.356 0.000 0.996 67 T HN 0.434 nan 8.240 nan 0.000 0.513 68 H N 1.691 120.561 119.070 -0.334 0.000 2.514 68 H HA 0.258 4.814 4.556 -0.000 0.000 0.226 68 H C -2.171 173.044 175.328 -0.189 0.000 1.421 68 H CA -1.736 54.088 56.048 -0.374 0.000 1.394 68 H CB 1.034 30.331 29.762 -0.776 0.000 1.701 68 H HN 0.566 nan 8.280 nan 0.000 0.515 69 P HA -0.014 nan 4.420 nan 0.000 0.229 69 P C 1.034 178.299 177.300 -0.057 0.000 1.160 69 P CA 1.243 64.297 63.100 -0.076 0.000 0.777 69 P CB 0.960 32.600 31.700 -0.101 0.000 0.814 70 G N 1.238 110.021 108.800 -0.029 0.000 2.752 70 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 70 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 70 G C 0.015 174.836 174.900 -0.131 0.000 1.367 70 G CA -0.055 45.013 45.100 -0.053 0.000 0.879 70 G HN 0.301 nan 8.290 nan 0.000 0.563 71 N N 0.448 118.998 118.700 -0.250 0.000 2.299 71 N HA 0.199 4.939 4.740 0.000 0.000 0.246 71 N C -0.127 175.063 175.510 -0.533 0.000 1.254 71 N CA 0.182 53.102 53.050 -0.217 0.000 0.879 71 N CB 1.397 39.921 38.487 0.061 0.000 1.214 71 N HN 0.655 nan 8.380 nan 0.000 0.510 72 E N 2.757 122.376 120.200 -0.968 0.000 2.014 72 E HA 0.243 4.593 4.350 0.000 0.000 0.275 72 E C -1.602 174.661 176.600 -0.562 0.000 0.997 72 E CA -1.777 53.928 56.400 -1.159 0.000 0.804 72 E CB 1.084 29.752 29.700 -1.719 0.000 1.090 72 E HN 0.040 nan 8.360 nan 0.000 0.401 73 P HA -0.023 nan 4.420 nan 0.000 0.245 73 P C 0.449 177.691 177.300 -0.096 0.000 1.206 73 P CA 0.393 63.403 63.100 -0.150 0.000 0.781 73 P CB 0.431 32.087 31.700 -0.074 0.000 0.994 74 S N -1.956 113.674 115.700 -0.117 0.000 2.575 74 S HA 0.115 4.585 4.470 0.000 0.000 0.215 74 S C 0.666 175.355 174.600 0.149 0.000 0.966 74 S CA -0.579 57.625 58.200 0.007 0.000 0.911 74 S CB -0.693 62.529 63.200 0.036 0.000 0.780 74 S HN -0.204 nan 8.310 nan 0.000 0.514 75 F N 2.995 122.916 119.950 -0.048 0.000 2.444 75 F HA 0.438 4.965 4.527 0.000 0.000 0.331 75 F C 0.971 176.730 175.800 -0.068 0.000 1.167 75 F CA -1.664 56.298 58.000 -0.064 0.000 1.262 75 F CB 0.394 39.365 39.000 -0.049 0.000 1.196 75 F HN 0.026 nan 8.300 nan 0.000 0.583 76 K N 1.731 122.149 120.400 0.031 0.000 2.339 76 K HA 0.122 4.442 4.320 0.000 0.000 0.286 76 K C -0.367 176.284 176.600 0.085 0.000 1.050 76 K CA -0.091 56.187 56.287 -0.015 0.000 0.956 76 K CB 0.515 32.915 32.500 -0.167 0.000 0.990 76 K HN 0.807 nan 8.250 nan 0.000 0.475 77 T N 0.092 114.690 114.554 0.073 0.000 2.889 77 T HA 0.494 4.844 4.350 0.000 0.000 0.291 77 T C 0.066 174.789 174.700 0.037 0.000 0.995 77 T CA -0.840 61.292 62.100 0.053 0.000 1.092 77 T CB 1.347 70.220 68.868 0.008 0.000 0.954 77 T HN 0.164 nan 8.240 nan 0.000 0.506 78 V N 2.434 122.328 119.914 -0.033 0.000 2.709 78 V HA 0.607 4.727 4.120 0.000 0.000 0.308 78 V C -0.325 175.668 176.094 -0.168 0.000 1.062 78 V CA -1.048 61.194 62.300 -0.096 0.000 0.901 78 V CB 2.158 33.834 31.823 -0.245 0.000 1.003 78 V HN 1.049 nan 8.190 nan 0.000 0.425 79 K N 4.487 124.808 120.400 -0.132 0.000 2.358 79 K HA 0.678 4.998 4.320 0.000 0.000 0.260 79 K C -1.483 175.013 176.600 -0.174 0.000 0.956 79 K CA -0.552 55.633 56.287 -0.170 0.000 0.834 79 K CB 1.352 33.777 32.500 -0.125 0.000 1.102 79 K HN 0.674 nan 8.250 nan 0.000 0.431 80 I N 4.049 124.450 120.570 -0.282 0.000 2.354 80 I HA 0.169 4.339 4.170 0.000 0.000 0.286 80 I C -0.536 175.384 176.117 -0.330 0.000 1.007 80 I CA -0.602 60.478 61.300 -0.366 0.000 1.167 80 I CB 1.946 39.580 38.000 -0.611 0.000 1.320 80 I HN 0.544 nan 8.210 nan 0.000 0.458 81 T N 7.370 121.798 114.554 -0.210 0.000 2.801 81 T HA 0.483 4.833 4.350 0.000 0.000 0.306 81 T C 0.099 174.747 174.700 -0.087 0.000 1.020 81 T CA -0.467 61.551 62.100 -0.137 0.000 0.948 81 T CB 0.480 69.306 68.868 -0.070 0.000 0.962 81 T HN 0.269 nan 8.240 nan 0.000 0.465 82 L N 2.504 123.680 121.223 -0.079 0.000 2.395 82 L HA 0.335 4.675 4.340 0.000 0.000 0.269 82 L C 0.912 177.843 176.870 0.102 0.000 1.133 82 L CA -0.773 54.080 54.840 0.021 0.000 0.812 82 L CB 0.501 42.591 42.059 0.052 0.000 1.125 82 L HN 0.517 nan 8.230 nan 0.000 0.452 83 D N 2.208 122.677 120.400 0.116 0.000 2.688 83 D HA 0.032 4.672 4.640 0.000 0.000 0.228 83 D C -0.312 176.074 176.300 0.144 0.000 1.116 83 D CA -0.226 53.840 54.000 0.110 0.000 1.023 83 D CB -0.425 40.419 40.800 0.072 0.000 1.100 83 D HN 0.173 nan 8.370 nan 0.000 0.487 84 F N 2.763 122.747 119.950 0.056 0.000 2.529 84 F HA 0.249 4.776 4.527 0.000 0.000 0.365 84 F C -1.093 174.752 175.800 0.074 0.000 1.102 84 F CA -1.528 56.520 58.000 0.081 0.000 1.271 84 F CB 1.041 40.080 39.000 0.065 0.000 1.120 84 F HN 0.199 nan 8.300 nan 0.000 0.579 85 P HA 0.089 nan 4.420 nan 0.000 0.267 85 P C 0.093 177.229 177.300 -0.272 0.000 1.289 85 P CA 0.547 62.964 63.100 -1.138 0.000 0.866 85 P CB 0.034 30.959 31.700 -1.292 0.000 1.309 86 N N 0.465 119.106 118.700 -0.098 0.000 2.223 86 N HA -0.104 4.636 4.740 0.000 0.000 0.185 86 N C 0.821 176.385 175.510 0.090 0.000 1.016 86 N CA 0.541 53.613 53.050 0.036 0.000 0.863 86 N CB 0.111 38.603 38.487 0.008 0.000 0.983 86 N HN 0.372 nan 8.380 nan 0.000 0.429 87 E N 0.429 120.672 120.200 0.072 0.000 2.166 87 E HA 0.306 4.656 4.350 0.000 0.000 0.275 87 E C -1.349 175.341 176.600 0.151 0.000 0.941 87 E CA -0.615 55.782 56.400 -0.006 0.000 0.784 87 E CB 0.652 30.376 29.700 0.040 0.000 1.115 87 E HN 0.051 nan 8.360 nan 0.000 0.399 88 F N 1.514 121.525 119.950 0.103 0.000 2.668 88 F HA 0.430 4.957 4.527 0.000 0.000 0.309 88 F C -1.517 174.360 175.800 0.129 0.000 1.117 88 F CA -1.414 56.664 58.000 0.130 0.000 0.951 88 F CB 0.588 39.655 39.000 0.111 0.000 1.323 88 F HN 0.220 nan 8.300 nan 0.000 0.451 89 L N 2.424 123.854 121.223 0.344 0.000 2.455 89 L HA 0.312 4.652 4.340 0.000 0.000 0.272 89 L C 1.060 178.085 176.870 0.257 0.000 1.174 89 L CA -0.374 54.617 54.840 0.252 0.000 0.869 89 L CB 1.164 43.376 42.059 0.254 0.000 1.130 89 L HN 0.853 nan 8.230 nan 0.000 0.474 90 V N -1.214 118.787 119.914 0.144 0.000 3.556 90 V HA 0.340 4.460 4.120 0.000 0.000 0.287 90 V C 0.359 176.490 176.094 0.061 0.000 1.422 90 V CA 0.061 62.436 62.300 0.125 0.000 1.038 90 V CB 0.753 32.619 31.823 0.072 0.000 0.850 90 V HN 0.685 nan 8.190 nan 0.000 0.437 91 S N -0.668 115.057 115.700 0.042 0.000 2.556 91 S HA 0.714 5.184 4.470 0.000 0.000 0.280 91 S C -1.612 172.959 174.600 -0.049 0.000 1.141 91 S CA -0.205 57.982 58.200 -0.022 0.000 0.883 91 S CB 2.054 65.233 63.200 -0.035 0.000 1.103 91 S HN 0.438 nan 8.310 nan 0.000 0.453 92 V N 3.850 123.674 119.914 -0.151 0.000 2.623 92 V HA 0.851 4.971 4.120 0.000 0.000 0.304 92 V C -0.188 175.719 176.094 -0.311 0.000 1.054 92 V CA -0.356 61.803 62.300 -0.235 0.000 0.882 92 V CB 1.653 33.316 31.823 -0.267 0.000 1.002 92 V HN 1.072 nan 8.190 nan 0.000 0.424 93 S N 2.612 118.031 115.700 -0.468 0.000 2.685 93 S HA 1.054 5.524 4.470 0.000 0.000 0.282 93 S C -0.242 173.769 174.600 -0.982 0.000 1.159 93 S CA -0.154 57.594 58.200 -0.753 0.000 0.833 93 S CB 2.446 65.332 63.200 -0.523 0.000 1.151 93 S HN 1.629 nan 8.310 nan 0.000 0.485 94 G N -0.697 107.256 108.800 -1.411 0.000 2.335 94 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 94 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 94 G C -2.573 171.908 174.900 -0.698 0.000 1.261 94 G CA -0.681 43.898 45.100 -0.869 0.000 0.871 94 G HN 0.674 nan 8.290 nan 0.000 0.491 95 Y N 0.087 120.318 120.300 -0.115 0.000 2.477 95 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 95 Y C 0.322 176.384 175.900 0.270 0.000 0.981 95 Y CA -0.199 57.958 58.100 0.096 0.000 1.033 95 Y CB 2.908 41.386 38.460 0.031 0.000 1.245 95 Y HN 0.744 nan 8.280 nan 0.000 0.455 96 T N -0.246 114.546 114.554 0.396 0.000 2.863 96 T HA 0.956 5.306 4.350 0.000 0.000 0.285 96 T C -0.228 174.605 174.700 0.223 0.000 1.009 96 T CA -0.613 61.656 62.100 0.281 0.000 0.989 96 T CB 1.878 70.869 68.868 0.205 0.000 1.004 96 T HN 1.096 nan 8.240 nan 0.000 0.455 97 G N 0.672 109.576 108.800 0.174 0.000 2.338 97 G HA2 0.466 4.426 3.960 0.000 0.000 0.295 97 G HA3 0.466 4.426 3.960 0.000 0.000 0.295 97 G C -1.354 173.616 174.900 0.116 0.000 1.461 97 G CA -0.727 44.457 45.100 0.139 0.000 0.817 97 G HN 0.857 nan 8.290 nan 0.000 0.556 98 V N 0.292 120.262 119.914 0.093 0.000 2.715 98 V HA 0.414 4.534 4.120 0.000 0.000 0.299 98 V C 0.100 176.247 176.094 0.088 0.000 1.054 98 V CA -0.154 62.195 62.300 0.082 0.000 1.077 98 V CB 1.331 33.191 31.823 0.062 0.000 0.972 98 V HN 0.702 nan 8.190 nan 0.000 0.484 99 L N 5.261 126.541 121.223 0.095 0.000 2.318 99 L HA 0.609 4.949 4.340 0.000 0.000 0.277 99 L C 1.029 177.945 176.870 0.076 0.000 1.008 99 L CA 0.311 55.213 54.840 0.104 0.000 0.846 99 L CB 0.794 42.943 42.059 0.149 0.000 1.220 99 L HN 0.709 nan 8.230 nan 0.000 0.423 100 A N 5.790 128.646 122.820 0.060 0.000 1.903 100 A HA -0.226 4.094 4.320 0.000 0.000 0.219 100 A C 2.042 179.641 177.584 0.026 0.000 1.191 100 A CA 2.146 54.207 52.037 0.039 0.000 0.638 100 A CB -0.567 18.454 19.000 0.034 0.000 0.823 100 A HN 0.881 nan 8.150 nan 0.000 0.451 101 R N -0.947 119.572 120.500 0.031 0.000 2.341 101 R HA -0.007 4.333 4.340 0.000 0.000 0.213 101 R C 1.131 177.403 176.300 -0.046 0.000 1.082 101 R CA 1.234 57.334 56.100 -0.001 0.000 1.017 101 R CB -0.485 29.824 30.300 0.016 0.000 0.860 101 R HN 0.363 nan 8.270 nan 0.000 0.473 102 L N 0.831 122.043 121.223 -0.019 0.000 2.341 102 L HA 0.218 4.558 4.340 0.000 0.000 0.214 102 L C 1.105 177.948 176.870 -0.045 0.000 1.115 102 L CA 1.164 55.974 54.840 -0.051 0.000 0.820 102 L CB -0.370 41.705 42.059 0.026 0.000 0.944 102 L HN 0.437 nan 8.230 nan 0.000 0.452 103 A N -0.660 122.149 122.820 -0.019 0.000 2.791 103 A HA -0.268 4.052 4.320 0.000 0.000 0.292 103 A C 1.473 179.053 177.584 -0.005 0.000 1.487 103 A CA 1.183 53.211 52.037 -0.014 0.000 0.760 103 A CB -2.319 16.663 19.000 -0.029 0.000 1.031 103 A HN 0.502 nan 8.150 nan 0.000 0.503 104 T N -5.074 109.485 114.554 0.009 0.000 2.989 104 T HA 0.478 4.828 4.350 0.000 0.000 0.250 104 T C 2.383 177.095 174.700 0.020 0.000 0.981 104 T CA 1.495 63.605 62.100 0.015 0.000 0.980 104 T CB 0.199 69.083 68.868 0.026 0.000 1.133 104 T HN 2.348 nan 8.240 nan 0.000 0.489 105 G N 1.944 110.760 108.800 0.026 0.000 2.155 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 105 G C -0.106 174.813 174.900 0.031 0.000 0.983 105 G CA 0.522 45.639 45.100 0.027 0.000 0.676 105 G HN 0.714 nan 8.290 nan 0.000 0.528 106 K N 0.520 120.942 120.400 0.037 0.000 2.207 106 K HA 0.415 4.735 4.320 0.000 0.000 0.255 106 K C -0.610 176.021 176.600 0.053 0.000 0.941 106 K CA -1.052 55.258 56.287 0.037 0.000 0.825 106 K CB 1.127 33.646 32.500 0.031 0.000 1.119 106 K HN 0.053 nan 8.250 nan 0.000 0.430 107 D N 1.805 122.235 120.400 0.051 0.000 2.423 107 D HA 0.124 4.765 4.640 0.000 0.000 0.238 107 D C 0.042 176.389 176.300 0.079 0.000 1.142 107 D CA 0.073 54.115 54.000 0.069 0.000 0.884 107 D CB 0.985 41.822 40.800 0.062 0.000 1.199 107 D HN 0.268 nan 8.370 nan 0.000 0.438 108 V N -1.651 118.330 119.914 0.111 0.000 3.167 108 V HA 0.480 4.601 4.120 0.000 0.000 0.310 108 V C -0.391 175.797 176.094 0.158 0.000 1.207 108 V CA -1.135 61.242 62.300 0.129 0.000 1.059 108 V CB 1.856 33.775 31.823 0.160 0.000 1.079 108 V HN 0.247 nan 8.190 nan 0.000 0.446 109 I N 3.031 123.706 120.570 0.174 0.000 2.347 109 I HA 0.404 4.574 4.170 0.000 0.000 0.294 109 I C 1.306 177.559 176.117 0.226 0.000 1.090 109 I CA 0.047 61.477 61.300 0.218 0.000 1.314 109 I CB 0.840 38.963 38.000 0.205 0.000 1.423 109 I HN 0.737 nan 8.210 nan 0.000 0.503 110 R N 2.987 123.626 120.500 0.232 0.000 2.127 110 R HA 0.101 4.441 4.340 0.000 0.000 0.217 110 R C 0.716 177.114 176.300 0.163 0.000 1.074 110 R CA 0.410 56.622 56.100 0.187 0.000 0.991 110 R CB 0.077 30.476 30.300 0.165 0.000 0.895 110 R HN 0.585 nan 8.270 nan 0.000 0.450 111 S N -0.585 115.236 115.700 0.202 0.000 2.579 111 S HA 0.619 5.089 4.470 0.000 0.000 0.272 111 S C -1.968 172.701 174.600 0.114 0.000 1.141 111 S CA -0.684 57.607 58.200 0.153 0.000 0.843 111 S CB 1.096 64.367 63.200 0.118 0.000 1.122 111 S HN -0.035 nan 8.310 nan 0.000 0.468 112 L N 2.137 123.402 121.223 0.070 0.000 2.445 112 L HA 0.736 5.076 4.340 0.000 0.000 0.262 112 L C -0.764 176.024 176.870 -0.136 0.000 0.974 112 L CA 0.087 54.876 54.840 -0.085 0.000 0.822 112 L CB 2.188 44.251 42.059 0.007 0.000 1.339 112 L HN 0.817 nan 8.230 nan 0.000 0.409 113 T N 3.251 117.577 114.554 -0.380 0.000 2.881 113 T HA 0.644 4.994 4.350 0.000 0.000 0.290 113 T C -1.197 173.268 174.700 -0.391 0.000 1.000 113 T CA -0.172 61.771 62.100 -0.262 0.000 0.978 113 T CB 0.786 69.528 68.868 -0.210 0.000 0.997 113 T HN 0.135 nan 8.240 nan 0.000 0.443 114 F N 2.550 122.595 119.950 0.158 0.000 2.427 114 F HA 0.535 5.062 4.527 -0.000 0.000 0.348 114 F C 0.391 176.314 175.800 0.206 0.000 1.125 114 F CA -0.938 57.178 58.000 0.194 0.000 0.989 114 F CB 1.598 40.753 39.000 0.260 0.000 1.165 114 F HN 0.215 nan 8.300 nan 0.000 0.442 115 K N 2.912 123.462 120.400 0.249 0.000 2.274 115 K HA 0.564 4.884 4.320 0.000 0.000 0.262 115 K C -0.319 176.371 176.600 0.150 0.000 0.961 115 K CA -0.393 55.985 56.287 0.153 0.000 0.833 115 K CB 1.293 33.813 32.500 0.033 0.000 1.102 115 K HN 0.782 nan 8.250 nan 0.000 0.436 116 T N -0.293 114.341 114.554 0.134 0.000 2.889 116 T HA 0.190 4.540 4.350 0.000 0.000 0.278 116 T C 1.081 175.718 174.700 -0.106 0.000 0.995 116 T CA -0.740 61.380 62.100 0.033 0.000 0.966 116 T CB 0.790 69.718 68.868 0.099 0.000 1.237 116 T HN 0.662 nan 8.240 nan 0.000 0.591 117 N N 0.174 118.691 118.700 -0.304 0.000 2.571 117 N HA -0.034 4.706 4.740 0.000 0.000 0.189 117 N C 0.885 176.282 175.510 -0.189 0.000 1.154 117 N CA 0.294 53.162 53.050 -0.304 0.000 0.907 117 N CB -0.109 38.034 38.487 -0.573 0.000 0.977 117 N HN 0.413 nan 8.380 nan 0.000 0.449 118 K N 0.252 120.569 120.400 -0.139 0.000 2.306 118 K HA 0.160 4.480 4.320 0.000 0.000 0.200 118 K C 0.670 177.212 176.600 -0.097 0.000 1.083 118 K CA 0.764 56.996 56.287 -0.091 0.000 0.959 118 K CB 0.787 33.257 32.500 -0.050 0.000 0.994 118 K HN 0.550 nan 8.250 nan 0.000 0.492 119 K N -0.967 119.364 120.400 -0.116 0.000 2.670 119 K HA 0.343 4.663 4.320 0.000 0.000 0.289 119 K C -1.208 175.235 176.600 -0.262 0.000 1.045 119 K CA -0.770 55.389 56.287 -0.213 0.000 0.834 119 K CB 0.894 33.208 32.500 -0.310 0.000 1.531 119 K HN -0.257 nan 8.250 nan 0.000 0.376 120 T N 1.120 115.478 114.554 -0.326 0.000 2.823 120 T HA 0.470 4.820 4.350 0.000 0.000 0.279 120 T C -1.533 172.946 174.700 -0.368 0.000 0.998 120 T CA -0.424 61.540 62.100 -0.227 0.000 0.994 120 T CB 0.290 69.079 68.868 -0.133 0.000 0.960 120 T HN 0.358 nan 8.240 nan 0.000 0.448 121 Y N 1.564 121.904 120.300 0.066 0.000 2.334 121 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 121 Y C 0.954 176.786 175.900 -0.113 0.000 0.960 121 Y CA -0.104 58.055 58.100 0.099 0.000 1.164 121 Y CB 1.566 40.212 38.460 0.310 0.000 1.155 121 Y HN 1.102 nan 8.280 nan 0.000 0.478 122 G N 3.429 111.936 108.800 -0.489 0.000 2.396 122 G HA2 -0.092 3.868 3.960 0.000 0.000 0.254 122 G HA3 -0.092 3.868 3.960 0.000 0.000 0.254 122 G C -2.966 171.655 174.900 -0.464 0.000 1.248 122 G CA -1.349 43.139 45.100 -1.020 0.000 1.033 122 G HN 0.510 nan 8.290 nan 0.000 0.502 123 P HA 0.468 nan 4.420 nan 0.000 0.271 123 P C -1.233 175.806 177.300 -0.435 0.000 1.216 123 P CA 0.222 63.122 63.100 -0.334 0.000 0.776 123 P CB 0.390 31.997 31.700 -0.155 0.000 0.881 124 Y N 0.643 120.896 120.300 -0.078 0.000 2.457 124 Y HA 0.527 5.078 4.550 0.000 0.000 0.333 124 Y C 1.548 177.454 175.900 0.011 0.000 1.119 124 Y CA 0.806 58.790 58.100 -0.194 0.000 1.143 124 Y CB 1.276 39.513 38.460 -0.371 0.000 1.230 124 Y HN 0.907 nan 8.280 nan 0.000 0.469 125 G N 1.776 110.803 108.800 0.379 0.000 2.553 125 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 125 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 125 G C -1.049 173.883 174.900 0.052 0.000 1.277 125 G CA -0.370 44.821 45.100 0.152 0.000 0.910 125 G HN 0.688 nan 8.290 nan 0.000 0.576 126 K N 1.273 121.673 120.400 0.001 0.000 2.307 126 K HA 0.552 4.872 4.320 0.000 0.000 0.263 126 K C 0.005 176.508 176.600 -0.162 0.000 0.973 126 K CA -0.179 56.071 56.287 -0.062 0.000 0.846 126 K CB 0.976 33.452 32.500 -0.041 0.000 1.100 126 K HN 0.456 nan 8.250 nan 0.000 0.438 127 E N 3.687 123.703 120.200 -0.307 0.000 1.852 127 E HA 0.030 4.380 4.350 0.000 0.000 0.276 127 E C -0.774 175.251 176.600 -0.958 0.000 1.163 127 E CA -0.005 55.912 56.400 -0.804 0.000 1.117 127 E CB 0.293 29.603 29.700 -0.649 0.000 1.124 127 E HN 0.470 nan 8.360 nan 0.000 0.458 128 E N 1.292 121.101 120.200 -0.652 0.000 2.308 128 E HA 0.508 4.858 4.350 0.000 0.000 0.275 128 E C -0.000 176.610 176.600 0.018 0.000 0.890 128 E CA -0.376 55.854 56.400 -0.283 0.000 0.754 128 E CB 1.435 31.065 29.700 -0.117 0.000 1.207 128 E HN 0.396 nan 8.360 nan 0.000 0.426 129 G N 1.855 110.755 108.800 0.166 0.000 2.408 129 G HA2 -0.148 3.812 3.960 0.000 0.000 0.204 129 G HA3 -0.148 3.812 3.960 0.000 0.000 0.204 129 G C -0.853 174.260 174.900 0.355 0.000 1.186 129 G CA -0.317 44.939 45.100 0.259 0.000 1.139 129 G HN 0.537 nan 8.290 nan 0.000 0.563 130 T N 4.539 119.259 114.554 0.276 0.000 2.749 130 T HA 0.655 5.005 4.350 0.000 0.000 0.287 130 T C -2.224 172.458 174.700 -0.031 0.000 0.970 130 T CA -0.500 61.685 62.100 0.141 0.000 0.980 130 T CB 2.127 71.068 68.868 0.122 0.000 0.924 130 T HN 0.575 nan 8.240 nan 0.000 0.456 131 P HA 0.466 nan 4.420 nan 0.000 0.276 131 P C -1.045 176.118 177.300 -0.228 0.000 1.244 131 P CA -0.501 62.152 63.100 -0.745 0.000 0.801 131 P CB 0.627 31.825 31.700 -0.836 0.000 1.006 132 F N -1.754 117.959 119.950 -0.395 0.000 2.654 132 F HA 0.725 5.252 4.527 0.000 0.000 0.308 132 F C -1.409 174.141 175.800 -0.417 0.000 1.108 132 F CA -0.966 56.825 58.000 -0.349 0.000 0.957 132 F CB 1.494 40.224 39.000 -0.450 0.000 1.309 132 F HN 0.465 nan 8.300 nan 0.000 0.446 133 S N 3.483 119.029 115.700 -0.256 0.000 2.537 133 S HA 0.673 5.143 4.470 0.000 0.000 0.271 133 S C -2.219 172.288 174.600 -0.156 0.000 1.148 133 S CA -0.782 57.237 58.200 -0.302 0.000 0.868 133 S CB 1.985 65.043 63.200 -0.236 0.000 1.115 133 S HN 1.273 nan 8.310 nan 0.000 0.461 134 L N 2.234 123.370 121.223 -0.146 0.000 2.462 134 L HA 0.546 4.886 4.340 0.000 0.000 0.255 134 L C -3.091 173.765 176.870 -0.023 0.000 1.076 134 L CA -1.618 53.209 54.840 -0.023 0.000 0.920 134 L CB 1.076 43.158 42.059 0.038 0.000 1.214 134 L HN 0.499 nan 8.230 nan 0.000 0.472 135 P HA 0.392 nan 4.420 nan 0.000 0.280 135 P C -0.644 176.678 177.300 0.036 0.000 1.244 135 P CA -0.037 63.066 63.100 0.004 0.000 0.784 135 P CB 1.239 32.942 31.700 0.005 0.000 0.913 136 I N 2.661 123.257 120.570 0.044 0.000 2.406 136 I HA 0.236 4.406 4.170 0.000 0.000 0.290 136 I C 1.105 177.266 176.117 0.074 0.000 0.999 136 I CA -0.258 61.081 61.300 0.065 0.000 1.124 136 I CB 2.088 40.133 38.000 0.074 0.000 1.289 136 I HN 0.372 nan 8.210 nan 0.000 0.441 137 E N 3.171 123.410 120.200 0.065 0.000 2.251 137 E HA 0.078 4.428 4.350 0.000 0.000 0.194 137 E C -0.017 176.622 176.600 0.064 0.000 0.964 137 E CA 0.366 56.804 56.400 0.063 0.000 0.868 137 E CB 0.436 30.164 29.700 0.047 0.000 0.828 137 E HN 0.479 nan 8.360 nan 0.000 0.481 138 N N -0.461 118.271 118.700 0.053 0.000 2.425 138 N HA 0.420 5.160 4.740 0.000 0.000 0.289 138 N C -0.888 174.639 175.510 0.028 0.000 1.074 138 N CA 0.511 53.583 53.050 0.035 0.000 0.905 138 N CB 1.986 40.488 38.487 0.026 0.000 1.586 138 N HN 0.184 nan 8.380 nan 0.000 0.490 139 G N 0.773 109.575 108.800 0.004 0.000 2.408 139 G HA2 0.100 4.060 3.960 0.000 0.000 0.682 139 G HA3 0.100 4.060 3.960 0.000 0.000 0.682 139 G C -2.026 172.872 174.900 -0.003 0.000 1.303 139 G CA -0.761 44.340 45.100 0.001 0.000 0.966 139 G HN 0.560 nan 8.290 nan 0.000 0.560 140 L N -0.520 120.710 121.223 0.011 0.000 2.393 140 L HA 0.622 4.962 4.340 0.000 0.000 0.260 140 L C 0.205 177.114 176.870 0.065 0.000 1.002 140 L CA -1.076 53.784 54.840 0.033 0.000 0.818 140 L CB 2.344 44.405 42.059 0.004 0.000 1.369 140 L HN 0.588 nan 8.230 nan 0.000 0.412 141 I N 2.308 122.918 120.570 0.067 0.000 2.396 141 I HA 0.070 4.240 4.170 0.000 0.000 0.289 141 I C 0.824 176.999 176.117 0.098 0.000 1.056 141 I CA -0.126 61.190 61.300 0.026 0.000 1.365 141 I CB 1.257 39.176 38.000 -0.135 0.000 1.407 141 I HN 0.435 nan 8.210 nan 0.000 0.509 142 V N 2.535 122.533 119.914 0.139 0.000 3.276 142 V HA 0.661 4.781 4.120 0.000 0.000 0.319 142 V C 0.399 176.650 176.094 0.262 0.000 1.427 142 V CA -0.033 62.388 62.300 0.201 0.000 1.102 142 V CB -0.055 31.843 31.823 0.126 0.000 1.020 142 V HN 0.845 nan 8.190 nan 0.000 0.456 143 G N -0.352 108.620 108.800 0.287 0.000 2.442 143 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 143 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 143 G C -1.787 173.399 174.900 0.477 0.000 1.564 143 G CA -0.595 44.779 45.100 0.456 0.000 0.828 143 G HN 0.059 nan 8.290 nan 0.000 0.571 144 F N 0.597 121.077 119.950 0.883 0.000 2.538 144 F HA 0.798 5.325 4.527 -0.000 0.000 0.325 144 F C 0.602 176.759 175.800 0.595 0.000 1.066 144 F CA -0.566 57.906 58.000 0.787 0.000 0.946 144 F CB 2.874 42.506 39.000 1.053 0.000 1.199 144 F HN 0.692 nan 8.300 nan 0.000 0.473 145 K N 0.553 121.087 120.400 0.223 0.000 2.522 145 K HA 0.976 5.296 4.320 0.000 0.000 0.275 145 K C -0.821 175.097 176.600 -1.137 0.000 1.006 145 K CA -1.051 54.984 56.287 -0.421 0.000 0.890 145 K CB 2.514 34.873 32.500 -0.236 0.000 1.475 145 K HN 0.848 nan 8.250 nan 0.000 0.441 146 G N 0.204 108.033 108.800 -1.618 0.000 2.399 146 G HA2 0.322 4.282 3.960 0.000 0.000 0.256 146 G HA3 0.322 4.282 3.960 0.000 0.000 0.256 146 G C -1.775 172.427 174.900 -1.164 0.000 1.236 146 G CA -1.065 43.267 45.100 -1.280 0.000 0.914 146 G HN 0.512 nan 8.290 nan 0.000 0.482 147 R N -0.561 119.589 120.500 -0.584 0.000 2.604 147 R HA 0.734 5.074 4.340 0.000 0.000 0.281 147 R C -1.352 175.076 176.300 0.212 0.000 1.020 147 R CA -0.614 55.396 56.100 -0.150 0.000 0.899 147 R CB 2.296 32.539 30.300 -0.095 0.000 1.205 147 R HN 0.503 nan 8.270 nan 0.000 0.450 148 S N -0.102 115.831 115.700 0.389 0.000 2.549 148 S HA 0.766 5.236 4.470 0.000 0.000 0.280 148 S C -0.354 174.390 174.600 0.240 0.000 1.109 148 S CA -0.561 57.852 58.200 0.356 0.000 0.905 148 S CB 2.201 65.652 63.200 0.418 0.000 1.081 148 S HN 0.822 nan 8.310 nan 0.000 0.477 149 G N 0.597 109.517 108.800 0.201 0.000 3.190 149 G HA2 0.319 4.279 3.960 0.000 0.000 0.191 149 G HA3 0.319 4.279 3.960 0.000 0.000 0.191 149 G C 0.326 175.345 174.900 0.198 0.000 1.523 149 G CA -0.194 45.016 45.100 0.184 0.000 0.842 149 G HN 0.533 nan 8.290 nan 0.000 0.782 150 F N 1.428 121.412 119.950 0.056 0.000 2.206 150 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 150 F C 1.083 176.900 175.800 0.029 0.000 1.090 150 F CA 1.227 59.239 58.000 0.020 0.000 1.323 150 F CB 0.129 39.131 39.000 0.004 0.000 1.028 150 F HN 0.221 nan 8.300 nan 0.000 0.492 151 V N -2.991 117.002 119.914 0.132 0.000 3.084 151 V HA 0.533 4.653 4.120 0.000 0.000 0.311 151 V C -0.372 175.838 176.094 0.193 0.000 1.311 151 V CA -1.277 61.087 62.300 0.106 0.000 1.062 151 V CB 1.042 32.994 31.823 0.215 0.000 1.113 151 V HN -0.311 nan 8.190 nan 0.000 0.468 152 V N 1.448 121.499 119.914 0.228 0.000 2.439 152 V HA 0.188 4.308 4.120 0.000 0.000 0.271 152 V C 0.582 176.789 176.094 0.189 0.000 1.040 152 V CA 0.606 63.052 62.300 0.243 0.000 1.002 152 V CB -0.017 31.951 31.823 0.242 0.000 1.000 152 V HN 1.025 nan 8.190 nan 0.000 0.477 153 D N 3.041 123.535 120.400 0.157 0.000 2.183 153 D HA 0.354 4.994 4.640 0.000 0.000 0.205 153 D C 0.692 177.014 176.300 0.037 0.000 0.962 153 D CA 1.288 55.347 54.000 0.099 0.000 0.849 153 D CB 0.295 41.142 40.800 0.078 0.000 0.978 153 D HN 0.731 nan 8.370 nan 0.000 0.488 154 A N -0.284 122.527 122.820 -0.015 0.000 2.612 154 A HA 0.701 5.021 4.320 0.000 0.000 0.293 154 A C -1.749 175.720 177.584 -0.192 0.000 1.075 154 A CA -0.562 51.408 52.037 -0.111 0.000 0.680 154 A CB 1.231 20.130 19.000 -0.167 0.000 1.279 154 A HN 0.087 nan 8.150 nan 0.000 0.411 155 I N -0.107 120.321 120.570 -0.237 0.000 2.827 155 I HA 0.747 4.917 4.170 0.000 0.000 0.298 155 I C -0.070 175.798 176.117 -0.414 0.000 1.235 155 I CA -0.253 60.862 61.300 -0.308 0.000 1.021 155 I CB 2.372 40.271 38.000 -0.167 0.000 1.259 155 I HN 1.114 nan 8.210 nan 0.000 0.427 156 G N 4.474 112.932 108.800 -0.571 0.000 2.708 156 G HA2 0.719 4.679 3.960 0.000 0.000 0.289 156 G HA3 0.719 4.679 3.960 0.000 0.000 0.289 156 G C -2.036 172.405 174.900 -0.766 0.000 1.416 156 G CA -0.559 44.113 45.100 -0.713 0.000 0.829 156 G HN 0.427 nan 8.290 nan 0.000 0.480 157 F N -1.055 118.923 119.950 0.047 0.000 2.588 157 F HA 0.489 5.016 4.527 0.000 0.000 0.310 157 F C -0.220 175.500 175.800 -0.133 0.000 1.082 157 F CA -1.005 56.976 58.000 -0.031 0.000 0.929 157 F CB 2.321 41.342 39.000 0.034 0.000 1.254 157 F HN 0.352 nan 8.300 nan 0.000 0.455 158 H N 2.425 121.600 119.070 0.176 0.000 2.489 158 H HA 0.642 5.198 4.556 0.000 0.000 0.322 158 H C -0.706 174.679 175.328 0.096 0.000 1.091 158 H CA -0.321 55.787 56.048 0.099 0.000 1.291 158 H CB 1.091 30.892 29.762 0.065 0.000 1.436 158 H HN 0.370 nan 8.280 nan 0.000 0.480 159 L N 1.963 123.297 121.223 0.185 0.000 2.342 159 L HA 0.612 4.952 4.340 0.000 0.000 0.271 159 L C -0.087 176.838 176.870 0.092 0.000 1.008 159 L CA -0.686 54.231 54.840 0.127 0.000 0.818 159 L CB 1.998 44.126 42.059 0.114 0.000 1.296 159 L HN 0.533 nan 8.230 nan 0.000 0.427 160 S N 1.198 116.937 115.700 0.066 0.000 2.570 160 S HA 0.651 5.121 4.470 0.000 0.000 0.270 160 S C -0.868 173.745 174.600 0.021 0.000 1.149 160 S CA -0.623 57.601 58.200 0.039 0.000 0.837 160 S CB 1.337 64.556 63.200 0.032 0.000 1.124 160 S HN 0.491 nan 8.310 nan 0.000 0.465 161 L N 0.000 121.228 121.223 0.009 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 161 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502