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 3mlw_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX ASGTPGQRVT IScSGNNIEN NYVYWYQQLP GSTPKLLIFR DATA SEQUENCE DDQRPSGVPD RFSGSKSGTS ASLAISGLRS EDEADYYcAS WDDSDYVFGT DATA SEQUENCE GTKVTLGQPK ANPTVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.008 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 S N 1.988 117.696 115.700 0.014 0.000 2.381 2 S HA 0.692 5.161 4.470 -0.001 0.000 0.193 2 S C -1.637 172.967 174.600 0.007 0.000 1.287 2 S CA -0.400 57.806 58.200 0.010 0.000 1.199 2 S CB 1.052 64.261 63.200 0.017 0.000 1.214 2 S HN 0.464 nan 8.310 nan 0.000 0.444 3 V N 4.813 124.728 119.914 0.002 0.000 3.177 3 V HA 0.498 4.617 4.120 -0.001 0.000 0.287 3 V C -1.837 174.255 176.094 -0.004 0.000 1.465 3 V CA -0.824 61.478 62.300 0.003 0.000 1.020 3 V CB 2.288 34.124 31.823 0.021 0.000 1.152 3 V HN 0.757 nan 8.190 nan 0.000 0.448 4 L N 3.594 124.813 121.223 -0.008 0.000 2.296 4 L HA 0.594 4.933 4.340 -0.001 0.000 0.286 4 L C -0.121 176.756 176.870 0.012 0.000 1.023 4 L CA -0.438 54.392 54.840 -0.017 0.000 0.812 4 L CB 1.893 43.911 42.059 -0.068 0.000 1.223 4 L HN 0.581 nan 8.230 nan 0.000 0.421 5 T N 2.784 117.349 114.554 0.018 0.000 2.728 5 T HA 0.348 4.697 4.350 -0.001 0.000 0.296 5 T C -0.152 174.576 174.700 0.045 0.000 0.940 5 T CA -0.521 61.598 62.100 0.032 0.000 1.013 5 T CB 0.813 69.697 68.868 0.027 0.000 0.912 5 T HN 0.496 nan 8.240 nan 0.000 0.484 6 Q N 3.382 123.214 119.800 0.053 0.000 2.306 6 Q HA 0.415 4.755 4.340 -0.001 0.000 0.265 6 Q C -2.398 173.630 176.000 0.046 0.000 1.022 6 Q CA -2.473 53.373 55.803 0.071 0.000 0.853 6 Q CB 1.490 30.281 28.738 0.088 0.000 1.327 6 Q HN 0.390 nan 8.270 nan 0.000 0.449 7 P HA 0.048 nan 4.420 nan 0.000 0.269 7 P C -2.283 175.021 177.300 0.006 0.000 1.209 7 P CA -1.177 61.932 63.100 0.016 0.000 0.776 7 P CB 0.470 32.174 31.700 0.008 0.000 0.876 8 P HA -0.126 nan 4.420 nan 0.000 0.215 8 P C 0.589 177.872 177.300 -0.028 0.000 1.153 8 P CA 1.706 64.795 63.100 -0.018 0.000 0.853 8 P CB 0.092 31.777 31.700 -0.024 0.000 0.788 12 S N -0.529 115.148 115.700 -0.038 0.000 2.565 12 S HA 0.868 5.338 4.470 -0.001 0.000 0.274 12 S C -0.473 174.120 174.600 -0.010 0.000 1.144 12 S CA 0.645 58.834 58.200 -0.019 0.000 0.849 12 S CB 1.236 64.423 63.200 -0.021 0.000 1.103 12 S HN 2.713 nan 8.310 nan 0.000 0.455 13 G N 1.193 109.998 108.800 0.008 0.000 2.576 13 G HA2 0.594 4.554 3.960 -0.001 0.000 0.290 13 G HA3 0.594 4.554 3.960 -0.001 0.000 0.290 13 G C -0.665 174.250 174.900 0.025 0.000 1.442 13 G CA 0.026 45.130 45.100 0.007 0.000 0.792 13 G HN 1.260 nan 8.290 nan 0.000 0.491 14 T N -0.119 114.446 114.554 0.018 0.000 2.910 14 T HA 0.545 4.894 4.350 -0.001 0.000 0.293 14 T C -2.613 172.093 174.700 0.010 0.000 1.015 14 T CA -1.440 60.674 62.100 0.023 0.000 1.094 14 T CB 1.396 70.274 68.868 0.016 0.000 0.968 14 T HN 0.225 nan 8.240 nan 0.000 0.521 15 P HA 0.199 nan 4.420 nan 0.000 0.255 15 P C 1.129 178.425 177.300 -0.007 0.000 1.173 15 P CA 1.306 64.411 63.100 0.008 0.000 0.780 15 P CB -0.215 31.495 31.700 0.016 0.000 0.758 16 G N 1.987 110.774 108.800 -0.021 0.000 2.253 16 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.209 16 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.209 16 G C 0.368 175.241 174.900 -0.045 0.000 0.997 16 G CA -0.413 44.667 45.100 -0.033 0.000 0.640 16 G HN 0.513 nan 8.290 nan 0.000 0.496 17 Q N -0.222 119.554 119.800 -0.041 0.000 2.397 17 Q HA 0.571 4.910 4.340 -0.001 0.000 0.193 17 Q C 0.450 176.406 176.000 -0.073 0.000 1.083 17 Q CA -0.356 55.418 55.803 -0.048 0.000 1.108 17 Q CB 0.529 29.246 28.738 -0.035 0.000 1.172 17 Q HN 0.348 nan 8.270 nan 0.000 0.617 18 R N 0.207 120.662 120.500 -0.076 0.000 2.480 18 R HA 0.482 4.822 4.340 -0.001 0.000 0.306 18 R C -1.676 174.565 176.300 -0.098 0.000 0.958 18 R CA -0.361 55.679 56.100 -0.100 0.000 0.861 18 R CB 1.131 31.375 30.300 -0.094 0.000 1.171 18 R HN 0.352 nan 8.270 nan 0.000 0.445 19 V N 2.319 122.158 119.914 -0.125 0.000 2.815 19 V HA 0.529 4.648 4.120 -0.001 0.000 0.314 19 V C -0.176 175.825 176.094 -0.156 0.000 1.064 19 V CA -0.786 61.440 62.300 -0.124 0.000 0.952 19 V CB 2.126 33.874 31.823 -0.125 0.000 1.020 19 V HN 0.771 nan 8.190 nan 0.000 0.439 20 T N 4.038 118.511 114.554 -0.136 0.000 2.824 20 T HA 0.726 5.076 4.350 -0.001 0.000 0.282 20 T C -0.680 173.939 174.700 -0.135 0.000 0.993 20 T CA -0.126 61.885 62.100 -0.150 0.000 0.967 20 T CB 1.111 69.915 68.868 -0.107 0.000 0.960 20 T HN 0.376 nan 8.240 nan 0.000 0.441 21 I N 2.840 123.301 120.570 -0.180 0.000 2.412 21 I HA 0.503 4.672 4.170 -0.001 0.000 0.296 21 I C 0.518 176.627 176.117 -0.013 0.000 0.987 21 I CA -0.453 60.800 61.300 -0.079 0.000 1.180 21 I CB 1.953 39.924 38.000 -0.048 0.000 1.340 21 I HN 0.605 nan 8.210 nan 0.000 0.455 22 S N 4.846 120.605 115.700 0.097 0.000 2.593 22 S HA 0.738 5.208 4.470 -0.001 0.000 0.297 22 S C -0.670 174.107 174.600 0.294 0.000 1.112 22 S CA -0.619 57.682 58.200 0.168 0.000 1.043 22 S CB 1.690 64.942 63.200 0.087 0.000 1.054 22 S HN 0.807 nan 8.310 nan 0.000 0.516 23 c N 2.225 121.019 118.600 0.323 0.000 2.563 23 c HA 0.895 5.464 4.570 -0.001 0.000 0.314 23 c C -0.321 173.828 174.090 0.098 0.000 1.199 23 c CA -0.041 56.398 56.329 0.184 0.000 1.564 23 c CB 1.002 43.546 42.510 0.057 0.000 2.173 23 c HN 1.071 nan 8.230 nan 0.000 0.485 24 S N 2.632 118.359 115.700 0.044 0.000 2.541 24 S HA 0.934 5.403 4.470 -0.001 0.000 0.271 24 S C -0.446 174.160 174.600 0.010 0.000 1.133 24 S CA 0.469 58.688 58.200 0.031 0.000 0.876 24 S CB 1.517 64.739 63.200 0.037 0.000 1.105 24 S HN 1.876 nan 8.310 nan 0.000 0.470 25 G N 2.810 111.614 108.800 0.007 0.000 2.428 25 G HA2 0.261 4.220 3.960 -0.001 0.000 0.305 25 G HA3 0.261 4.220 3.960 -0.001 0.000 0.305 25 G C -0.199 174.703 174.900 0.004 0.000 1.260 25 G CA -0.416 44.685 45.100 0.001 0.000 0.853 25 G HN 0.539 nan 8.290 nan 0.000 0.480 26 N N 0.633 119.335 118.700 0.002 0.000 2.143 26 N HA -0.075 4.664 4.740 -0.001 0.000 0.190 26 N C 1.878 177.391 175.510 0.005 0.000 1.058 26 N CA 1.675 54.728 53.050 0.005 0.000 0.860 26 N CB -0.608 37.883 38.487 0.007 0.000 1.044 26 N HN 0.842 nan 8.380 nan 0.000 0.445 27 N N 0.566 119.276 118.700 0.018 0.000 3.013 27 N HA -0.327 4.413 4.740 -0.001 0.000 0.183 27 N C 1.263 176.784 175.510 0.017 0.000 0.363 27 N CA 2.190 55.254 53.050 0.024 0.000 1.873 27 N CB -1.696 36.791 38.487 -0.002 0.000 1.363 27 N HN 0.470 nan 8.380 nan 0.000 0.392 28 I N -0.067 120.503 120.570 -0.002 0.000 3.444 28 I HA 0.147 4.316 4.170 -0.001 0.000 0.287 28 I C 2.099 178.216 176.117 -0.000 0.000 1.302 28 I CA 0.839 62.136 61.300 -0.005 0.000 1.368 28 I CB -0.061 37.925 38.000 -0.024 0.000 1.048 28 I HN 0.269 nan 8.210 nan 0.000 0.487 29 E N 2.110 122.310 120.200 -0.001 0.000 2.028 29 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 29 E C 1.110 177.701 176.600 -0.014 0.000 0.984 29 E CA 1.189 57.588 56.400 -0.003 0.000 0.800 29 E CB 0.085 29.784 29.700 -0.002 0.000 0.758 29 E HN 0.638 nan 8.360 nan 0.000 0.448 30 N N 0.362 119.047 118.700 -0.025 0.000 2.197 30 N HA 0.050 4.789 4.740 -0.001 0.000 0.201 30 N C -0.233 175.214 175.510 -0.105 0.000 1.148 30 N CA -0.016 53.002 53.050 -0.054 0.000 0.883 30 N CB 0.578 39.036 38.487 -0.047 0.000 1.012 30 N HN 0.056 nan 8.380 nan 0.000 0.507 31 N N 0.265 118.923 118.700 -0.070 0.000 2.432 31 N HA 0.229 4.968 4.740 -0.001 0.000 0.292 31 N C -0.493 175.001 175.510 -0.027 0.000 1.193 31 N CA -0.382 52.617 53.050 -0.084 0.000 0.878 31 N CB 0.743 39.275 38.487 0.076 0.000 1.252 31 N HN -0.094 nan 8.380 nan 0.000 0.520 32 Y N -0.171 120.209 120.300 0.133 0.000 2.426 32 Y HA 0.207 4.756 4.550 -0.001 0.000 0.344 32 Y C 0.836 176.577 175.900 -0.264 0.000 1.256 32 Y CA -0.229 57.838 58.100 -0.055 0.000 1.451 32 Y CB 0.414 38.850 38.460 -0.041 0.000 1.342 32 Y HN 0.029 nan 8.280 nan 0.000 0.600 33 V N 2.073 121.790 119.914 -0.329 0.000 2.864 33 V HA 0.510 4.629 4.120 -0.001 0.000 0.314 33 V C -1.236 174.406 176.094 -0.754 0.000 1.073 33 V CA -1.220 60.814 62.300 -0.444 0.000 0.956 33 V CB 1.797 33.519 31.823 -0.169 0.000 1.023 33 V HN 0.580 nan 8.190 nan 0.000 0.435 34 Y N 0.476 120.665 120.300 -0.185 0.000 2.524 34 Y HA 0.663 5.212 4.550 -0.001 0.000 0.347 34 Y C -1.077 174.557 175.900 -0.443 0.000 1.005 34 Y CA -1.014 56.979 58.100 -0.178 0.000 1.025 34 Y CB 1.733 40.122 38.460 -0.118 0.000 1.275 34 Y HN 0.578 nan 8.280 nan 0.000 0.460 35 W N 1.522 122.730 121.300 -0.152 0.000 2.819 35 W HA 0.703 5.362 4.660 -0.001 0.000 0.337 35 W C -1.605 174.742 176.519 -0.286 0.000 1.077 35 W CA -0.922 56.367 57.345 -0.095 0.000 1.226 35 W CB 1.397 30.873 29.460 0.026 0.000 1.419 35 W HN 0.332 nan 8.180 nan 0.000 0.502 36 Y N 0.851 121.442 120.300 0.486 0.000 2.512 36 Y HA 0.387 4.937 4.550 -0.001 0.000 0.348 36 Y C -0.136 175.939 175.900 0.292 0.000 0.990 36 Y CA -1.412 56.895 58.100 0.344 0.000 1.033 36 Y CB 2.204 40.850 38.460 0.310 0.000 1.259 36 Y HN 0.331 nan 8.280 nan 0.000 0.461 37 Q N 2.505 122.471 119.800 0.277 0.000 2.282 37 Q HA 0.407 4.747 4.340 -0.001 0.000 0.260 37 Q C -1.409 174.578 176.000 -0.021 0.000 0.964 37 Q CA -0.805 54.972 55.803 -0.043 0.000 0.880 37 Q CB 1.645 30.359 28.738 -0.040 0.000 1.286 37 Q HN 0.779 nan 8.270 nan 0.000 0.445 38 Q N 4.722 124.445 119.800 -0.128 0.000 2.397 38 Q HA 0.341 4.680 4.340 -0.001 0.000 0.260 38 Q C -1.373 174.590 176.000 -0.061 0.000 1.002 38 Q CA -0.404 55.382 55.803 -0.028 0.000 0.716 38 Q CB 1.048 29.837 28.738 0.084 0.000 1.258 38 Q HN 0.742 nan 8.270 nan 0.000 0.477 39 L N 5.565 126.767 121.223 -0.036 0.000 2.461 39 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 39 L C -1.321 175.551 176.870 0.004 0.000 1.197 39 L CA -1.204 53.629 54.840 -0.011 0.000 0.836 39 L CB 0.019 42.084 42.059 0.010 0.000 1.105 39 L HN 0.581 nan 8.230 nan 0.000 0.477 40 P HA -0.265 nan 4.420 nan 0.000 0.230 40 P C 0.301 177.611 177.300 0.018 0.000 0.781 40 P CA 1.725 64.839 63.100 0.024 0.000 1.067 40 P CB -0.127 31.593 31.700 0.033 0.000 0.733 41 G N -1.469 107.339 108.800 0.014 0.000 2.866 41 G HA2 0.524 4.483 3.960 -0.001 0.000 0.318 41 G HA3 0.524 4.483 3.960 -0.001 0.000 0.318 41 G C -0.924 173.976 174.900 -0.001 0.000 1.336 41 G CA 0.216 45.319 45.100 0.005 0.000 1.067 41 G HN 0.443 nan 8.290 nan 0.000 0.515 42 S N 1.209 116.903 115.700 -0.010 0.000 2.597 42 S HA 0.513 4.982 4.470 -0.001 0.000 0.274 42 S C -0.174 174.411 174.600 -0.026 0.000 1.132 42 S CA -0.624 57.568 58.200 -0.013 0.000 0.835 42 S CB 0.849 64.048 63.200 -0.001 0.000 1.092 42 S HN 0.522 nan 8.310 nan 0.000 0.457 43 T N 4.849 119.387 114.554 -0.026 0.000 2.871 43 T HA 0.268 4.617 4.350 -0.001 0.000 0.296 43 T C -2.399 172.286 174.700 -0.024 0.000 0.998 43 T CA 0.103 62.181 62.100 -0.036 0.000 1.162 43 T CB -0.055 68.799 68.868 -0.024 0.000 0.947 43 T HN 0.432 nan 8.240 nan 0.000 0.536 44 P HA 0.175 nan 4.420 nan 0.000 0.268 44 P C -0.279 177.060 177.300 0.065 0.000 1.208 44 P CA -0.206 62.888 63.100 -0.010 0.000 0.777 44 P CB 0.509 32.127 31.700 -0.136 0.000 0.875 45 K N 2.255 122.762 120.400 0.180 0.000 2.468 45 K HA 0.328 4.647 4.320 -0.001 0.000 0.252 45 K C -1.201 175.592 176.600 0.322 0.000 0.932 45 K CA -0.770 55.633 56.287 0.194 0.000 0.794 45 K CB 1.357 33.914 32.500 0.095 0.000 1.241 45 K HN 0.347 nan 8.250 nan 0.000 0.428 46 L N 7.142 128.537 121.223 0.286 0.000 2.418 46 L HA 0.090 4.429 4.340 -0.001 0.000 0.274 46 L C 0.269 177.186 176.870 0.078 0.000 1.135 46 L CA 0.318 55.265 54.840 0.179 0.000 0.870 46 L CB 0.490 42.650 42.059 0.168 0.000 1.154 46 L HN 0.902 nan 8.230 nan 0.000 0.462 47 L N 6.043 127.279 121.223 0.022 0.000 2.362 47 L HA 0.269 4.608 4.340 -0.001 0.000 0.204 47 L C 0.456 177.365 176.870 0.065 0.000 1.060 47 L CA 0.491 55.326 54.840 -0.009 0.000 0.827 47 L CB 0.457 42.484 42.059 -0.053 0.000 1.027 47 L HN 0.576 nan 8.230 nan 0.000 0.474 48 I N -2.645 118.006 120.570 0.134 0.000 2.802 48 I HA 0.401 4.571 4.170 -0.001 0.000 0.298 48 I C -1.281 174.998 176.117 0.269 0.000 1.176 48 I CA -0.914 60.480 61.300 0.157 0.000 1.025 48 I CB 2.306 40.370 38.000 0.107 0.000 1.243 48 I HN -0.114 nan 8.210 nan 0.000 0.424 49 F N 0.810 120.804 119.950 0.074 0.000 2.588 49 F HA 0.747 5.274 4.527 -0.001 0.000 0.314 49 F C 0.241 175.973 175.800 -0.113 0.000 1.069 49 F CA -1.299 56.755 58.000 0.090 0.000 0.931 49 F CB 1.443 40.583 39.000 0.234 0.000 1.260 49 F HN 0.573 nan 8.300 nan 0.000 0.465 50 R N 3.213 123.555 120.500 -0.263 0.000 3.059 50 R HA -0.231 4.108 4.340 -0.001 0.000 0.251 50 R C -0.405 175.773 176.300 -0.204 0.000 0.886 50 R CA 0.884 56.759 56.100 -0.374 0.000 0.634 50 R CB -1.728 28.241 30.300 -0.553 0.000 1.282 50 R HN 1.022 nan 8.270 nan 0.000 0.487 51 D N -0.849 119.475 120.400 -0.126 0.000 4.192 51 D HA -0.297 4.342 4.640 -0.001 0.000 0.230 51 D C 0.728 177.014 176.300 -0.022 0.000 1.345 51 D CA 2.547 56.539 54.000 -0.012 0.000 2.318 51 D CB -1.021 39.792 40.800 0.022 0.000 1.238 51 D HN 0.740 nan 8.370 nan 0.000 0.417 52 D N 0.148 120.480 120.400 -0.113 0.000 2.520 52 D HA 0.105 4.744 4.640 -0.001 0.000 0.223 52 D C 0.093 176.258 176.300 -0.225 0.000 1.186 52 D CA -0.139 53.786 54.000 -0.125 0.000 0.821 52 D CB -0.199 40.549 40.800 -0.087 0.000 1.072 52 D HN 0.299 nan 8.370 nan 0.000 0.518 53 Q N 0.832 120.367 119.800 -0.441 0.000 2.267 53 Q HA 0.413 4.752 4.340 -0.001 0.000 0.255 53 Q C -0.175 175.447 176.000 -0.629 0.000 0.923 53 Q CA -0.274 55.122 55.803 -0.678 0.000 0.925 53 Q CB 1.807 29.828 28.738 -1.195 0.000 1.195 53 Q HN 0.078 nan 8.270 nan 0.000 0.417 54 R N 2.984 123.333 120.500 -0.252 0.000 2.368 54 R HA 0.359 4.698 4.340 -0.001 0.000 0.302 54 R C -2.209 174.240 176.300 0.250 0.000 1.002 54 R CA -1.901 54.210 56.100 0.018 0.000 0.929 54 R CB 0.638 30.967 30.300 0.049 0.000 1.073 54 R HN 0.440 nan 8.270 nan 0.000 0.464 55 P HA -0.047 nan 4.420 nan 0.000 0.271 55 P C -0.299 177.104 177.300 0.173 0.000 1.216 55 P CA -0.134 63.162 63.100 0.327 0.000 0.771 55 P CB 1.004 32.830 31.700 0.210 0.000 0.864 56 S N 2.516 118.299 115.700 0.138 0.000 2.670 56 S HA 0.263 4.732 4.470 -0.001 0.000 0.308 56 S C 1.107 175.753 174.600 0.076 0.000 1.232 56 S CA 0.790 59.046 58.200 0.093 0.000 1.126 56 S CB -1.739 61.506 63.200 0.075 0.000 0.897 56 S HN 0.933 nan 8.310 nan 0.000 0.508 57 G N 2.738 111.583 108.800 0.075 0.000 2.157 57 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.114 57 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.114 57 G C -0.492 174.455 174.900 0.079 0.000 1.041 57 G CA -0.228 44.913 45.100 0.069 0.000 0.714 57 G HN 1.190 nan 8.290 nan 0.000 0.492 58 V N 0.652 120.623 119.914 0.095 0.000 2.612 58 V HA 0.509 4.628 4.120 -0.001 0.000 0.301 58 V C -1.989 174.210 176.094 0.174 0.000 1.059 58 V CA -1.457 60.915 62.300 0.120 0.000 0.886 58 V CB 2.336 34.204 31.823 0.075 0.000 1.007 58 V HN 0.152 nan 8.190 nan 0.000 0.426 59 P HA 0.153 nan 4.420 nan 0.000 0.271 59 P C 0.373 177.775 177.300 0.170 0.000 1.238 59 P CA -0.119 63.096 63.100 0.191 0.000 0.794 59 P CB 0.696 32.511 31.700 0.191 0.000 0.959 60 D N 0.239 120.674 120.400 0.058 0.000 2.224 60 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 60 D C 1.805 178.076 176.300 -0.048 0.000 0.965 60 D CA 0.857 54.866 54.000 0.015 0.000 0.852 60 D CB -0.084 40.708 40.800 -0.013 0.000 0.947 60 D HN 0.355 nan 8.370 nan 0.000 0.494 61 R N 0.333 120.740 120.500 -0.155 0.000 2.140 61 R HA -0.155 4.184 4.340 -0.001 0.000 0.250 61 R C 0.590 176.642 176.300 -0.414 0.000 1.150 61 R CA 0.758 56.642 56.100 -0.360 0.000 0.966 61 R CB -0.634 29.312 30.300 -0.590 0.000 0.869 61 R HN 0.190 nan 8.270 nan 0.000 0.445 62 F N 1.294 121.202 119.950 -0.070 0.000 2.420 62 F HA 0.192 4.718 4.527 -0.001 0.000 0.352 62 F C 0.655 176.386 175.800 -0.114 0.000 1.108 62 F CA -0.535 57.401 58.000 -0.107 0.000 1.162 62 F CB 1.137 40.096 39.000 -0.068 0.000 1.118 62 F HN -0.045 nan 8.300 nan 0.000 0.510 63 S N 1.144 116.839 115.700 -0.008 0.000 2.579 63 S HA 0.913 5.383 4.470 -0.001 0.000 0.272 63 S C -0.647 173.866 174.600 -0.145 0.000 1.141 63 S CA -0.870 57.294 58.200 -0.060 0.000 0.843 63 S CB 1.670 64.830 63.200 -0.066 0.000 1.122 63 S HN 0.918 nan 8.310 nan 0.000 0.468 64 G N 0.312 109.038 108.800 -0.123 0.000 2.473 64 G HA2 0.743 4.702 3.960 -0.001 0.000 0.321 64 G HA3 0.743 4.702 3.960 -0.001 0.000 0.321 64 G C -0.766 174.099 174.900 -0.058 0.000 1.200 64 G CA -0.642 44.378 45.100 -0.134 0.000 0.963 64 G HN 1.576 nan 8.290 nan 0.000 0.483 65 S N -0.292 115.398 115.700 -0.017 0.000 2.556 65 S HA 0.764 5.233 4.470 -0.001 0.000 0.271 65 S C -1.076 173.562 174.600 0.064 0.000 1.135 65 S CA -0.976 57.230 58.200 0.010 0.000 0.858 65 S CB 2.560 65.750 63.200 -0.017 0.000 1.114 65 S HN 0.761 nan 8.310 nan 0.000 0.468 66 K N 0.617 121.049 120.400 0.052 0.000 2.426 66 K HA 0.735 5.055 4.320 -0.001 0.000 0.251 66 K C -1.579 175.044 176.600 0.037 0.000 0.941 66 K CA -0.450 55.874 56.287 0.063 0.000 0.808 66 K CB 1.953 34.490 32.500 0.062 0.000 1.265 66 K HN 1.050 nan 8.250 nan 0.000 0.432 67 S N 1.659 117.380 115.700 0.035 0.000 2.562 67 S HA 0.592 5.062 4.470 -0.001 0.000 0.274 67 S C 0.443 175.056 174.600 0.021 0.000 1.160 67 S CA -0.168 58.046 58.200 0.022 0.000 0.933 67 S CB 1.258 64.468 63.200 0.017 0.000 1.100 67 S HN 1.065 nan 8.310 nan 0.000 0.468 68 G N 3.145 111.954 108.800 0.014 0.000 2.690 68 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.334 68 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.334 68 G C 0.836 175.744 174.900 0.013 0.000 1.250 68 G CA 1.560 46.666 45.100 0.011 0.000 0.994 68 G HN 2.136 nan 8.290 nan 0.000 0.549 69 T N -1.776 112.786 114.554 0.014 0.000 3.145 69 T HA 0.629 4.978 4.350 -0.001 0.000 0.255 69 T C 0.462 175.175 174.700 0.022 0.000 1.039 69 T CA 0.949 63.057 62.100 0.014 0.000 0.928 69 T CB 0.405 69.280 68.868 0.011 0.000 1.029 69 T HN 0.729 nan 8.240 nan 0.000 0.554 70 S N 0.465 116.184 115.700 0.032 0.000 2.569 70 S HA 0.846 5.316 4.470 -0.001 0.000 0.280 70 S C -0.765 173.881 174.600 0.077 0.000 1.111 70 S CA -0.836 57.395 58.200 0.051 0.000 0.887 70 S CB 1.978 65.208 63.200 0.049 0.000 1.095 70 S HN 0.630 nan 8.310 nan 0.000 0.476 71 A N 1.259 124.157 122.820 0.130 0.000 2.430 71 A HA 0.960 5.280 4.320 -0.001 0.000 0.300 71 A C -0.855 176.904 177.584 0.292 0.000 1.124 71 A CA -0.685 51.478 52.037 0.210 0.000 0.766 71 A CB 1.623 20.783 19.000 0.266 0.000 1.328 71 A HN 0.658 nan 8.150 nan 0.000 0.424 72 S N -0.589 115.249 115.700 0.230 0.000 2.541 72 S HA 0.578 5.048 4.470 -0.001 0.000 0.271 72 S C -1.515 172.881 174.600 -0.340 0.000 1.133 72 S CA -0.437 57.777 58.200 0.022 0.000 0.876 72 S CB 1.554 64.734 63.200 -0.033 0.000 1.105 72 S HN 1.178 nan 8.310 nan 0.000 0.470 73 L N 2.635 123.371 121.223 -0.811 0.000 2.313 73 L HA 0.904 5.243 4.340 -0.001 0.000 0.283 73 L C -0.393 176.174 176.870 -0.504 0.000 1.013 73 L CA -0.302 53.965 54.840 -0.955 0.000 0.816 73 L CB 0.919 41.984 42.059 -1.658 0.000 1.236 73 L HN 0.782 nan 8.230 nan 0.000 0.419 74 A N 6.387 129.002 122.820 -0.342 0.000 2.304 74 A HA 0.778 5.097 4.320 -0.001 0.000 0.323 74 A C -0.666 176.779 177.584 -0.233 0.000 1.195 74 A CA -0.480 51.410 52.037 -0.245 0.000 0.826 74 A CB 0.362 19.253 19.000 -0.182 0.000 1.184 74 A HN 0.718 nan 8.150 nan 0.000 0.496 75 I N 2.267 122.685 120.570 -0.253 0.000 2.355 75 I HA 0.308 4.478 4.170 -0.001 0.000 0.288 75 I C 0.174 176.119 176.117 -0.287 0.000 0.999 75 I CA -0.040 61.066 61.300 -0.325 0.000 1.163 75 I CB 1.808 39.624 38.000 -0.307 0.000 1.316 75 I HN 0.518 nan 8.210 nan 0.000 0.454 76 S N 3.279 118.787 115.700 -0.320 0.000 2.690 76 S HA 0.612 5.081 4.470 -0.001 0.000 0.291 76 S C 0.766 175.231 174.600 -0.224 0.000 1.138 76 S CA -0.139 57.926 58.200 -0.225 0.000 1.013 76 S CB 1.654 64.745 63.200 -0.181 0.000 1.053 76 S HN 1.048 nan 8.310 nan 0.000 0.539 77 G N 0.942 109.653 108.800 -0.148 0.000 2.395 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.300 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.300 77 G C -0.168 174.662 174.900 -0.116 0.000 0.998 77 G CA 0.007 45.038 45.100 -0.116 0.000 1.046 77 G HN 0.613 nan 8.290 nan 0.000 0.513 78 L N 1.443 122.601 121.223 -0.108 0.000 2.597 78 L HA 0.324 4.664 4.340 -0.001 0.000 0.271 78 L C 1.368 178.219 176.870 -0.033 0.000 1.157 78 L CA -0.186 54.604 54.840 -0.084 0.000 0.928 78 L CB 0.086 42.104 42.059 -0.068 0.000 1.216 78 L HN 0.479 nan 8.230 nan 0.000 0.481 79 R N 2.726 123.218 120.500 -0.014 0.000 2.603 79 R HA 0.447 4.787 4.340 -0.001 0.000 0.231 79 R C 0.981 177.311 176.300 0.050 0.000 1.263 79 R CA -0.133 55.979 56.100 0.019 0.000 1.102 79 R CB -0.483 29.831 30.300 0.024 0.000 1.527 79 R HN 0.604 nan 8.270 nan 0.000 0.554 80 S N 0.846 116.581 115.700 0.057 0.000 2.387 80 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 80 S C 1.491 176.145 174.600 0.091 0.000 1.026 80 S CA 1.385 59.629 58.200 0.073 0.000 0.972 80 S CB -0.281 62.957 63.200 0.064 0.000 0.814 80 S HN 0.594 nan 8.310 nan 0.000 0.477 81 E N 1.732 121.988 120.200 0.093 0.000 2.331 81 E HA -0.142 4.207 4.350 -0.001 0.000 0.199 81 E C 0.531 177.223 176.600 0.153 0.000 1.008 81 E CA 1.047 57.514 56.400 0.110 0.000 0.843 81 E CB -0.272 29.494 29.700 0.109 0.000 0.761 81 E HN 0.418 nan 8.360 nan 0.000 0.507 82 D N 0.959 121.464 120.400 0.175 0.000 2.328 82 D HA -0.034 4.606 4.640 -0.001 0.000 0.226 82 D C -0.070 176.399 176.300 0.283 0.000 1.066 82 D CA 0.267 54.428 54.000 0.268 0.000 0.861 82 D CB -0.083 40.852 40.800 0.224 0.000 0.912 82 D HN 0.243 nan 8.370 nan 0.000 0.521 83 E N 0.836 121.147 120.200 0.186 0.000 2.104 83 E HA 0.392 4.741 4.350 -0.001 0.000 0.278 83 E C -0.589 176.085 176.600 0.123 0.000 1.127 83 E CA -0.339 56.156 56.400 0.159 0.000 0.897 83 E CB 0.309 30.076 29.700 0.111 0.000 1.043 83 E HN 0.119 nan 8.360 nan 0.000 0.410 84 A N 4.395 127.292 122.820 0.128 0.000 2.506 84 A HA 0.406 4.725 4.320 -0.001 0.000 0.305 84 A C -1.507 176.006 177.584 -0.120 0.000 1.166 84 A CA -0.945 51.053 52.037 -0.065 0.000 0.638 84 A CB 1.128 19.974 19.000 -0.257 0.000 1.336 84 A HN 0.581 nan 8.150 nan 0.000 0.493 85 D N -0.218 120.033 120.400 -0.249 0.000 2.181 85 D HA 0.595 5.235 4.640 -0.001 0.000 0.248 85 D C -1.635 174.380 176.300 -0.474 0.000 1.020 85 D CA 0.622 54.483 54.000 -0.232 0.000 0.891 85 D CB 1.192 41.912 40.800 -0.133 0.000 1.187 85 D HN 0.361 nan 8.370 nan 0.000 0.443 86 Y N 0.773 121.001 120.300 -0.120 0.000 2.338 86 Y HA 0.306 4.855 4.550 -0.001 0.000 0.333 86 Y C -0.724 175.179 175.900 0.005 0.000 0.968 86 Y CA -0.888 57.258 58.100 0.077 0.000 1.123 86 Y CB 1.233 39.794 38.460 0.169 0.000 1.165 86 Y HN 0.210 nan 8.280 nan 0.000 0.452 87 Y N 2.344 122.909 120.300 0.442 0.000 2.341 87 Y HA 0.482 5.031 4.550 -0.001 0.000 0.338 87 Y C 0.524 176.558 175.900 0.223 0.000 0.965 87 Y CA -1.367 56.937 58.100 0.339 0.000 1.108 87 Y CB 1.032 39.698 38.460 0.342 0.000 1.180 87 Y HN 0.758 nan 8.280 nan 0.000 0.458 88 c N 1.048 119.556 118.600 -0.153 0.000 2.480 88 c HA 0.975 5.544 4.570 -0.001 0.000 0.358 88 c C 0.312 174.204 174.090 -0.330 0.000 1.309 88 c CA -0.453 55.338 56.329 -0.896 0.000 2.465 88 c CB 0.211 41.801 42.510 -1.534 0.000 2.379 88 c HN 1.037 nan 8.230 nan 0.000 0.642 89 A N 0.706 123.264 122.820 -0.436 0.000 2.612 89 A HA 0.864 5.184 4.320 -0.001 0.000 0.293 89 A C -0.549 176.787 177.584 -0.413 0.000 1.075 89 A CA 0.152 51.879 52.037 -0.518 0.000 0.680 89 A CB 1.294 19.843 19.000 -0.752 0.000 1.279 89 A HN 1.707 nan 8.150 nan 0.000 0.411 90 S N -1.354 113.957 115.700 -0.648 0.000 2.873 90 S HA 0.794 5.263 4.470 -0.001 0.000 0.303 90 S C -2.121 172.137 174.600 -0.570 0.000 1.222 90 S CA -0.396 57.591 58.200 -0.355 0.000 0.923 90 S CB 0.507 63.614 63.200 -0.155 0.000 1.286 90 S HN 0.869 nan 8.310 nan 0.000 0.571 91 W N 1.241 122.525 121.300 -0.026 0.000 2.819 91 W HA 0.597 5.256 4.660 -0.001 0.000 0.337 91 W C -0.755 175.760 176.519 -0.007 0.000 1.077 91 W CA -0.339 57.024 57.345 0.028 0.000 1.226 91 W CB 1.249 30.786 29.460 0.129 0.000 1.419 91 W HN 0.509 nan 8.180 nan 0.000 0.502 92 D N 1.920 122.475 120.400 0.259 0.000 2.481 92 D HA 0.141 4.780 4.640 -0.001 0.000 0.244 92 D C -0.540 175.849 176.300 0.148 0.000 1.057 92 D CA -0.262 53.825 54.000 0.145 0.000 0.848 92 D CB 1.953 42.799 40.800 0.077 0.000 1.388 92 D HN 0.626 nan 8.370 nan 0.000 0.475 93 D N 1.373 121.828 120.400 0.091 0.000 2.720 93 D HA 0.050 4.689 4.640 -0.001 0.000 0.285 93 D C 0.428 176.753 176.300 0.041 0.000 1.359 93 D CA -0.302 53.736 54.000 0.063 0.000 0.818 93 D CB 0.164 40.986 40.800 0.038 0.000 1.108 93 D HN 0.053 nan 8.370 nan 0.000 0.474 94 S N 0.599 116.324 115.700 0.043 0.000 2.440 94 S HA -0.064 4.406 4.470 -0.001 0.000 0.238 94 S C -0.298 174.318 174.600 0.028 0.000 1.010 94 S CA 0.800 59.018 58.200 0.031 0.000 0.972 94 S CB -0.237 62.981 63.200 0.030 0.000 0.774 94 S HN 0.438 nan 8.310 nan 0.000 0.501 95 D N -1.951 118.683 120.400 0.390 0.000 9.551 95 D HA -0.097 4.543 4.640 -0.001 0.000 0.263 95 D C -1.231 175.277 176.300 0.347 0.000 2.648 95 D CA -0.126 54.070 54.000 0.327 0.000 2.594 95 D CB -0.756 40.149 40.800 0.174 0.000 1.074 95 D HN 0.174 nan 8.370 nan 0.000 0.665 96 Y N 0.947 121.238 120.300 -0.015 0.000 2.304 96 Y HA 0.522 5.072 4.550 -0.001 0.000 0.327 96 Y C 0.218 175.972 175.900 -0.245 0.000 1.209 96 Y CA 0.113 57.961 58.100 -0.420 0.000 1.299 96 Y CB 1.065 39.137 38.460 -0.648 0.000 1.249 96 Y HN 0.238 nan 8.280 nan 0.000 0.519 97 V N 5.794 125.320 119.914 -0.647 0.000 2.760 97 V HA 0.350 4.470 4.120 -0.001 0.000 0.309 97 V C -1.015 174.715 176.094 -0.607 0.000 1.077 97 V CA -1.255 60.815 62.300 -0.383 0.000 0.910 97 V CB 1.696 33.396 31.823 -0.205 0.000 1.008 97 V HN 0.534 nan 8.190 nan 0.000 0.424 98 F N 1.465 121.269 119.950 -0.245 0.000 2.432 98 F HA 0.747 5.273 4.527 -0.001 0.000 0.329 98 F C 1.168 176.926 175.800 -0.070 0.000 1.076 98 F CA -0.084 57.818 58.000 -0.164 0.000 1.018 98 F CB 1.543 40.466 39.000 -0.128 0.000 1.201 98 F HN 0.637 nan 8.300 nan 0.000 0.489 99 G N 0.437 109.346 108.800 0.182 0.000 2.616 99 G HA2 0.279 4.238 3.960 -0.001 0.000 0.268 99 G HA3 0.279 4.238 3.960 -0.001 0.000 0.268 99 G C 0.672 175.726 174.900 0.257 0.000 1.213 99 G CA -0.441 44.745 45.100 0.144 0.000 0.926 99 G HN 0.662 nan 8.290 nan 0.000 0.523 100 T N -0.042 114.603 114.554 0.153 0.000 2.759 100 T HA 0.247 4.596 4.350 -0.001 0.000 0.269 100 T C 1.260 176.038 174.700 0.129 0.000 1.042 100 T CA 1.820 64.003 62.100 0.138 0.000 1.140 100 T CB -0.697 68.215 68.868 0.073 0.000 0.864 100 T HN 1.936 nan 8.240 nan 0.000 0.455 101 G N -0.107 108.679 108.800 -0.023 0.000 2.617 101 G HA2 0.100 4.059 3.960 -0.001 0.000 0.686 101 G HA3 0.100 4.059 3.960 -0.001 0.000 0.686 101 G C -0.697 174.083 174.900 -0.200 0.000 1.214 101 G CA -0.684 44.151 45.100 -0.442 0.000 0.796 101 G HN 0.283 nan 8.290 nan 0.000 0.654 102 T N 2.159 116.598 114.554 -0.191 0.000 2.937 102 T HA 0.456 4.805 4.350 -0.001 0.000 0.297 102 T C -0.133 174.576 174.700 0.015 0.000 0.991 102 T CA -0.751 61.336 62.100 -0.022 0.000 0.990 102 T CB 1.734 70.647 68.868 0.076 0.000 0.991 102 T HN 0.596 nan 8.240 nan 0.000 0.440 103 K N 3.435 123.834 120.400 -0.003 0.000 2.310 103 K HA 0.371 4.690 4.320 -0.001 0.000 0.290 103 K C -0.762 175.863 176.600 0.043 0.000 1.077 103 K CA -0.233 56.059 56.287 0.008 0.000 0.922 103 K CB 0.571 33.051 32.500 -0.032 0.000 1.057 103 K HN 0.378 nan 8.250 nan 0.000 0.479 104 V N 4.315 124.307 119.914 0.130 0.000 2.350 104 V HA 0.161 4.280 4.120 -0.001 0.000 0.276 104 V C 0.801 176.950 176.094 0.091 0.000 1.028 104 V CA -0.322 62.057 62.300 0.132 0.000 0.860 104 V CB 1.383 33.348 31.823 0.236 0.000 0.990 104 V HN 0.912 nan 8.190 nan 0.000 0.453 105 T N 5.611 120.178 114.554 0.022 0.000 2.688 105 T HA 0.736 5.085 4.350 -0.001 0.000 0.249 105 T C -0.902 173.821 174.700 0.037 0.000 0.944 105 T CA -0.589 61.515 62.100 0.006 0.000 1.058 105 T CB 1.221 70.026 68.868 -0.106 0.000 1.673 105 T HN 0.331 nan 8.240 nan 0.000 0.565 106 L N 0.712 122.036 121.223 0.168 0.000 2.404 106 L HA 0.654 4.994 4.340 -0.001 0.000 0.272 106 L C 0.612 177.580 176.870 0.164 0.000 0.980 106 L CA -0.889 54.103 54.840 0.254 0.000 0.836 106 L CB 2.190 44.365 42.059 0.193 0.000 1.238 106 L HN 0.927 nan 8.230 nan 0.000 0.408 107 G N 2.167 111.067 108.800 0.167 0.000 4.100 107 G HA2 0.331 4.290 3.960 -0.001 0.000 0.294 107 G HA3 0.331 4.290 3.960 -0.001 0.000 0.294 107 G C -0.333 174.513 174.900 -0.090 0.000 1.040 107 G CA 0.089 45.217 45.100 0.047 0.000 0.829 107 G HN 0.522 nan 8.290 nan 0.000 0.505 108 Q N 0.077 119.752 119.800 -0.209 0.000 2.503 108 Q HA 0.312 4.652 4.340 -0.001 0.000 0.268 108 Q C -2.953 172.846 176.000 -0.335 0.000 0.982 108 Q CA -1.236 54.313 55.803 -0.424 0.000 0.907 108 Q CB 2.534 30.702 28.738 -0.950 0.000 1.467 108 Q HN 0.013 nan 8.270 nan 0.000 0.394 109 P HA 0.012 nan 4.420 nan 0.000 0.266 109 P C -0.796 176.494 177.300 -0.017 0.000 1.193 109 P CA 0.190 63.245 63.100 -0.075 0.000 0.770 109 P CB 0.516 32.184 31.700 -0.053 0.000 0.836 110 K N 1.000 121.464 120.400 0.107 0.000 2.234 110 K HA 0.496 4.815 4.320 -0.001 0.000 0.251 110 K C -0.220 176.495 176.600 0.192 0.000 1.011 110 K CA 0.074 56.499 56.287 0.230 0.000 0.889 110 K CB 0.189 32.813 32.500 0.206 0.000 1.011 110 K HN 0.578 nan 8.250 nan 0.000 0.505 111 A N 1.796 124.770 122.820 0.257 0.000 2.547 111 A HA 0.225 4.544 4.320 -0.001 0.000 0.300 111 A C -1.175 176.443 177.584 0.057 0.000 1.061 111 A CA -0.991 51.138 52.037 0.154 0.000 0.808 111 A CB 0.672 19.753 19.000 0.135 0.000 1.304 111 A HN 0.664 nan 8.150 nan 0.000 0.393 112 N N 2.639 121.344 118.700 0.007 0.000 2.467 112 N HA 0.558 5.297 4.740 -0.001 0.000 0.262 112 N C -2.570 172.885 175.510 -0.092 0.000 1.234 112 N CA -0.720 52.257 53.050 -0.122 0.000 0.952 112 N CB 0.766 39.251 38.487 -0.003 0.000 1.158 112 N HN 0.514 nan 8.380 nan 0.000 0.463 113 P HA 0.216 nan 4.420 nan 0.000 0.287 113 P C -0.701 176.589 177.300 -0.016 0.000 1.270 113 P CA -0.298 62.788 63.100 -0.023 0.000 0.844 113 P CB 0.749 32.345 31.700 -0.173 0.000 1.068 114 T N 1.298 115.868 114.554 0.027 0.000 2.771 114 T HA 0.312 4.661 4.350 -0.001 0.000 0.291 114 T C -0.100 174.588 174.700 -0.020 0.000 0.954 114 T CA -0.157 61.942 62.100 -0.002 0.000 1.045 114 T CB 0.258 69.132 68.868 0.010 0.000 0.917 114 T HN 0.080 nan 8.240 nan 0.000 0.484 115 V N 4.958 124.838 119.914 -0.056 0.000 2.378 115 V HA 0.493 4.612 4.120 -0.001 0.000 0.288 115 V C 0.453 176.482 176.094 -0.107 0.000 1.016 115 V CA -0.888 61.361 62.300 -0.085 0.000 0.840 115 V CB 1.544 33.298 31.823 -0.115 0.000 0.994 115 V HN 1.074 nan 8.190 nan 0.000 0.431 116 T N 3.389 117.865 114.554 -0.130 0.000 2.823 116 T HA 0.787 5.137 4.350 -0.001 0.000 0.279 116 T C -0.925 173.604 174.700 -0.285 0.000 0.998 116 T CA -0.698 61.265 62.100 -0.228 0.000 0.994 116 T CB 1.805 70.508 68.868 -0.275 0.000 0.960 116 T HN 0.388 nan 8.240 nan 0.000 0.448 117 L N 3.235 124.257 121.223 -0.334 0.000 2.376 117 L HA 0.730 5.069 4.340 -0.001 0.000 0.275 117 L C -1.894 174.823 176.870 -0.256 0.000 0.987 117 L CA -0.985 53.727 54.840 -0.213 0.000 0.828 117 L CB 1.026 43.033 42.059 -0.087 0.000 1.249 117 L HN 0.701 nan 8.230 nan 0.000 0.409 118 F N 6.616 126.579 119.950 0.022 0.000 2.420 118 F HA 0.671 5.197 4.527 -0.001 0.000 0.342 118 F C -1.820 173.968 175.800 -0.020 0.000 1.113 118 F CA -1.892 56.110 58.000 0.005 0.000 1.059 118 F CB 1.042 40.031 39.000 -0.019 0.000 1.128 118 F HN 0.423 nan 8.300 nan 0.000 0.475 119 P HA 0.202 nan 4.420 nan 0.000 0.277 119 P C -2.717 174.464 177.300 -0.198 0.000 1.271 119 P CA -1.573 61.492 63.100 -0.058 0.000 0.795 119 P CB 0.034 31.790 31.700 0.093 0.000 1.101 120 P HA 0.039 nan 4.420 nan 0.000 0.275 120 P C 0.175 177.334 177.300 -0.236 0.000 1.227 120 P CA 0.119 62.975 63.100 -0.406 0.000 0.781 120 P CB 0.261 31.577 31.700 -0.640 0.000 0.906 121 S N 1.046 116.656 115.700 -0.151 0.000 2.593 121 S HA 0.061 4.530 4.470 -0.001 0.000 0.269 121 S C 1.529 176.089 174.600 -0.065 0.000 1.334 121 S CA -0.123 58.025 58.200 -0.087 0.000 1.015 121 S CB 0.588 63.737 63.200 -0.086 0.000 0.912 121 S HN 0.441 nan 8.310 nan 0.000 0.541 122 S N 0.906 116.592 115.700 -0.023 0.000 2.368 122 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 122 S C 1.767 176.361 174.600 -0.011 0.000 1.029 122 S CA 1.292 59.492 58.200 0.001 0.000 0.988 122 S CB -0.689 62.524 63.200 0.022 0.000 0.838 122 S HN 0.820 nan 8.310 nan 0.000 0.462 123 E N 0.521 120.708 120.200 -0.021 0.000 2.160 123 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 123 E C 2.012 178.593 176.600 -0.031 0.000 0.991 123 E CA 0.923 57.309 56.400 -0.023 0.000 0.810 123 E CB -0.144 29.539 29.700 -0.027 0.000 0.742 123 E HN 0.632 nan 8.360 nan 0.000 0.466 124 E N 0.877 121.048 120.200 -0.047 0.000 2.122 124 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 124 E C 2.249 178.817 176.600 -0.053 0.000 0.977 124 E CA 0.067 56.432 56.400 -0.058 0.000 0.820 124 E CB 0.134 29.783 29.700 -0.085 0.000 0.770 124 E HN 0.187 nan 8.360 nan 0.000 0.462 125 L N 1.128 122.321 121.223 -0.050 0.000 2.079 125 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 125 L C 2.816 179.687 176.870 0.002 0.000 1.081 125 L CA 1.248 56.075 54.840 -0.021 0.000 0.752 125 L CB -0.286 41.780 42.059 0.013 0.000 0.896 125 L HN 0.254 nan 8.230 nan 0.000 0.433 126 Q N 0.056 119.856 119.800 0.001 0.000 2.369 126 Q HA -0.093 4.246 4.340 -0.001 0.000 0.206 126 Q C 1.339 177.338 176.000 -0.002 0.000 0.963 126 Q CA 1.151 56.957 55.803 0.005 0.000 0.894 126 Q CB 0.227 28.968 28.738 0.006 0.000 0.965 126 Q HN 0.475 nan 8.270 nan 0.000 0.475 127 A N 0.432 123.245 122.820 -0.013 0.000 2.532 127 A HA 0.194 4.514 4.320 -0.001 0.000 0.273 127 A C 0.085 177.658 177.584 -0.018 0.000 1.342 127 A CA 0.058 52.085 52.037 -0.016 0.000 0.929 127 A CB -0.578 18.407 19.000 -0.024 0.000 1.051 127 A HN 0.644 nan 8.150 nan 0.000 0.521 128 N N -1.335 117.358 118.700 -0.010 0.000 2.741 128 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 128 N C -0.604 174.894 175.510 -0.020 0.000 1.112 128 N CA 1.507 54.552 53.050 -0.008 0.000 0.750 128 N CB -0.768 37.716 38.487 -0.005 0.000 1.119 128 N HN 0.637 nan 8.380 nan 0.000 0.561 129 K N -0.399 119.980 120.400 -0.035 0.000 2.498 129 K HA 0.802 5.121 4.320 -0.001 0.000 0.254 129 K C -1.319 175.226 176.600 -0.091 0.000 0.933 129 K CA -0.450 55.803 56.287 -0.057 0.000 0.806 129 K CB 2.109 34.574 32.500 -0.057 0.000 1.301 129 K HN 0.101 nan 8.250 nan 0.000 0.432 130 A N 1.462 124.211 122.820 -0.118 0.000 2.414 130 A HA 0.800 5.119 4.320 -0.001 0.000 0.306 130 A C -1.108 176.349 177.584 -0.212 0.000 1.054 130 A CA -0.603 51.314 52.037 -0.200 0.000 0.724 130 A CB 1.660 20.526 19.000 -0.224 0.000 1.267 130 A HN 0.504 nan 8.150 nan 0.000 0.418 131 T N 2.462 116.867 114.554 -0.248 0.000 2.991 131 T HA 0.471 4.821 4.350 -0.001 0.000 0.303 131 T C -0.806 173.753 174.700 -0.235 0.000 1.015 131 T CA -0.252 61.733 62.100 -0.192 0.000 1.007 131 T CB 0.776 69.602 68.868 -0.071 0.000 1.034 131 T HN 0.498 nan 8.240 nan 0.000 0.446 132 L N 2.919 123.984 121.223 -0.263 0.000 2.289 132 L HA 0.675 5.015 4.340 -0.001 0.000 0.285 132 L C -0.424 176.418 176.870 -0.047 0.000 1.049 132 L CA -0.946 53.794 54.840 -0.167 0.000 0.804 132 L CB 1.313 43.273 42.059 -0.166 0.000 1.195 132 L HN 0.353 nan 8.230 nan 0.000 0.428 133 V N 2.828 122.778 119.914 0.060 0.000 2.326 133 V HA 0.227 4.346 4.120 -0.001 0.000 0.281 133 V C -0.302 175.854 176.094 0.102 0.000 1.015 133 V CA -0.549 61.734 62.300 -0.029 0.000 0.823 133 V CB 1.554 33.359 31.823 -0.030 0.000 1.009 133 V HN 0.880 nan 8.190 nan 0.000 0.436 134 c N 7.291 125.957 118.600 0.111 0.000 2.355 134 c HA 0.843 5.413 4.570 -0.001 0.000 0.332 134 c C -0.438 173.637 174.090 -0.026 0.000 1.255 134 c CA -0.466 55.891 56.329 0.048 0.000 1.792 134 c CB 0.054 42.547 42.510 -0.028 0.000 2.300 134 c HN 0.849 nan 8.230 nan 0.000 0.515 135 L N 7.146 128.347 121.223 -0.036 0.000 2.381 135 L HA 0.638 4.977 4.340 -0.001 0.000 0.274 135 L C -0.608 176.265 176.870 0.004 0.000 0.988 135 L CA -0.345 54.496 54.840 0.002 0.000 0.824 135 L CB 1.666 43.748 42.059 0.038 0.000 1.263 135 L HN 0.502 nan 8.230 nan 0.000 0.410 136 I N 2.026 122.633 120.570 0.063 0.000 2.382 136 I HA 0.605 4.774 4.170 -0.001 0.000 0.286 136 I C -0.160 176.113 176.117 0.261 0.000 1.002 136 I CA -0.318 61.042 61.300 0.100 0.000 1.135 136 I CB 1.316 39.341 38.000 0.040 0.000 1.288 136 I HN 0.628 nan 8.210 nan 0.000 0.448 137 S N 3.262 119.105 115.700 0.238 0.000 2.588 137 S HA 0.626 5.095 4.470 -0.001 0.000 0.275 137 S C -0.834 173.900 174.600 0.223 0.000 1.130 137 S CA -0.695 57.640 58.200 0.225 0.000 0.855 137 S CB 2.503 65.765 63.200 0.103 0.000 1.116 137 S HN 0.613 nan 8.310 nan 0.000 0.472 138 D N 0.334 120.791 120.400 0.095 0.000 2.778 138 D HA -0.104 4.535 4.640 -0.001 0.000 0.246 138 D C -0.691 175.691 176.300 0.137 0.000 1.107 138 D CA 1.453 55.487 54.000 0.057 0.000 0.732 138 D CB -1.850 38.980 40.800 0.051 0.000 1.055 138 D HN 0.645 nan 8.370 nan 0.000 0.429 139 F N -1.165 118.815 119.950 0.048 0.000 2.576 139 F HA 0.763 5.289 4.527 -0.001 0.000 0.313 139 F C -1.181 174.747 175.800 0.214 0.000 1.078 139 F CA -1.413 56.578 58.000 -0.014 0.000 0.921 139 F CB 1.769 40.626 39.000 -0.239 0.000 1.232 139 F HN -0.070 nan 8.300 nan 0.000 0.459 140 Y N 3.067 123.512 120.300 0.241 0.000 2.399 140 Y HA 0.572 5.121 4.550 -0.001 0.000 0.327 140 Y C -3.019 173.114 175.900 0.389 0.000 1.111 140 Y CA -2.241 56.027 58.100 0.280 0.000 1.047 140 Y CB 2.660 41.230 38.460 0.183 0.000 1.259 140 Y HN 0.475 nan 8.280 nan 0.000 0.434 141 P HA 0.231 nan 4.420 nan 0.000 0.274 141 P C -0.286 176.924 177.300 -0.150 0.000 1.256 141 P CA -0.236 62.591 63.100 -0.456 0.000 0.795 141 P CB 0.808 32.302 31.700 -0.344 0.000 1.038 142 G N -0.072 108.327 108.800 -0.669 0.000 3.209 142 G HA2 0.493 4.452 3.960 -0.001 0.000 0.274 142 G HA3 0.493 4.452 3.960 -0.001 0.000 0.274 142 G C -0.490 174.280 174.900 -0.217 0.000 0.850 142 G CA -0.031 44.585 45.100 -0.807 0.000 1.907 142 G HN 0.632 nan 8.290 nan 0.000 0.591 143 A N 0.676 123.560 122.820 0.106 0.000 2.512 143 A HA 0.682 5.001 4.320 -0.001 0.000 0.294 143 A C -0.656 176.923 177.584 -0.009 0.000 1.054 143 A CA -0.224 51.827 52.037 0.024 0.000 0.756 143 A CB 1.044 20.011 19.000 -0.055 0.000 1.293 143 A HN 1.589 nan 8.150 nan 0.000 0.395 144 V N -1.094 118.772 119.914 -0.080 0.000 3.130 144 V HA 0.963 5.082 4.120 -0.001 0.000 0.310 144 V C -0.477 175.563 176.094 -0.090 0.000 1.158 144 V CA -0.717 61.494 62.300 -0.149 0.000 1.029 144 V CB 1.737 33.337 31.823 -0.371 0.000 1.057 144 V HN 0.878 nan 8.190 nan 0.000 0.436 145 T N 1.775 116.276 114.554 -0.087 0.000 2.833 145 T HA 0.581 4.930 4.350 -0.001 0.000 0.297 145 T C -0.541 174.117 174.700 -0.070 0.000 1.015 145 T CA -0.268 61.800 62.100 -0.053 0.000 0.963 145 T CB 1.137 69.982 68.868 -0.038 0.000 0.955 145 T HN 0.731 nan 8.240 nan 0.000 0.449 146 V N 3.256 123.141 119.914 -0.049 0.000 2.383 146 V HA 0.706 4.825 4.120 -0.001 0.000 0.275 146 V C 0.367 176.432 176.094 -0.047 0.000 1.036 146 V CA -0.754 61.489 62.300 -0.095 0.000 0.889 146 V CB 0.884 32.669 31.823 -0.064 0.000 0.985 146 V HN 1.013 nan 8.190 nan 0.000 0.459 147 A N 5.253 128.005 122.820 -0.113 0.000 2.318 147 A HA 0.765 5.084 4.320 -0.001 0.000 0.324 147 A C -1.188 176.329 177.584 -0.111 0.000 1.170 147 A CA -0.545 51.476 52.037 -0.027 0.000 0.810 147 A CB 0.606 19.599 19.000 -0.012 0.000 1.198 147 A HN 0.793 nan 8.150 nan 0.000 0.484 148 W N 1.570 122.892 121.300 0.037 0.000 2.449 148 W HA 0.612 5.271 4.660 -0.001 0.000 0.331 148 W C 0.173 176.725 176.519 0.056 0.000 1.119 148 W CA -0.108 57.274 57.345 0.062 0.000 1.240 148 W CB 1.513 31.024 29.460 0.087 0.000 1.251 148 W HN 0.503 nan 8.180 nan 0.000 0.576 149 K N 2.037 122.611 120.400 0.290 0.000 2.535 149 K HA 0.626 4.945 4.320 -0.001 0.000 0.250 149 K C -1.022 175.596 176.600 0.031 0.000 0.948 149 K CA -1.016 55.349 56.287 0.130 0.000 0.796 149 K CB 2.073 34.600 32.500 0.046 0.000 1.216 149 K HN 0.438 nan 8.250 nan 0.000 0.432 150 A N 3.639 126.404 122.820 -0.093 0.000 2.478 150 A HA 0.367 4.687 4.320 -0.001 0.000 0.327 150 A C -0.172 177.279 177.584 -0.222 0.000 1.431 150 A CA 0.012 51.796 52.037 -0.422 0.000 1.014 150 A CB -0.317 18.426 19.000 -0.428 0.000 1.143 150 A HN 0.909 nan 8.150 nan 0.000 0.532 151 D N 1.727 122.000 120.400 -0.211 0.000 4.352 151 D HA -0.255 4.384 4.640 -0.001 0.000 0.135 151 D C 1.487 177.758 176.300 -0.048 0.000 0.758 151 D CA 2.585 56.531 54.000 -0.091 0.000 1.133 151 D CB -1.354 39.420 40.800 -0.044 0.000 0.571 151 D HN 0.703 nan 8.370 nan 0.000 0.555 152 G N -0.245 108.539 108.800 -0.026 0.000 2.439 152 G HA2 0.141 4.101 3.960 -0.001 0.000 0.212 152 G HA3 0.141 4.101 3.960 -0.001 0.000 0.212 152 G C 0.269 175.167 174.900 -0.004 0.000 1.199 152 G CA 1.043 46.136 45.100 -0.012 0.000 0.807 152 G HN 0.472 nan 8.290 nan 0.000 0.537 153 S N 2.823 118.525 115.700 0.003 0.000 2.558 153 S HA 0.225 4.695 4.470 -0.001 0.000 0.293 153 S C -1.685 172.928 174.600 0.020 0.000 1.292 153 S CA -0.710 57.499 58.200 0.016 0.000 1.063 153 S CB 1.420 64.636 63.200 0.027 0.000 0.831 153 S HN 0.267 nan 8.310 nan 0.000 0.499 154 P HA 0.481 nan 4.420 nan 0.000 0.312 154 P C -0.473 176.877 177.300 0.083 0.000 1.307 154 P CA -0.370 62.770 63.100 0.066 0.000 0.738 154 P CB 0.537 32.275 31.700 0.064 0.000 1.422 155 V N -1.382 118.602 119.914 0.116 0.000 3.022 155 V HA 0.144 4.263 4.120 -0.001 0.000 0.272 155 V C -0.356 175.809 176.094 0.118 0.000 1.584 155 V CA -0.486 61.877 62.300 0.105 0.000 0.974 155 V CB 1.999 33.883 31.823 0.102 0.000 1.219 155 V HN 0.473 nan 8.190 nan 0.000 0.450 156 K N 3.509 123.957 120.400 0.080 0.000 2.402 156 K HA 0.533 4.852 4.320 -0.001 0.000 0.204 156 K C 0.468 177.087 176.600 0.032 0.000 1.056 156 K CA 0.524 56.853 56.287 0.070 0.000 1.069 156 K CB 1.410 33.948 32.500 0.064 0.000 0.888 156 K HN 0.814 nan 8.250 nan 0.000 0.546 157 A N 1.214 124.047 122.820 0.021 0.000 2.444 157 A HA 0.441 4.760 4.320 -0.001 0.000 0.287 157 A C 1.174 178.728 177.584 -0.051 0.000 1.195 157 A CA 0.802 52.836 52.037 -0.005 0.000 0.858 157 A CB -0.671 18.333 19.000 0.007 0.000 1.117 157 A HN 0.509 nan 8.150 nan 0.000 0.521 158 G N 1.263 110.026 108.800 -0.061 0.000 2.213 158 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.236 158 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.236 158 G C 0.502 175.321 174.900 -0.134 0.000 0.991 158 G CA 0.272 45.309 45.100 -0.105 0.000 0.629 158 G HN 2.188 nan 8.290 nan 0.000 0.517 159 V N -0.804 119.042 119.914 -0.114 0.000 2.599 159 V HA 0.640 4.759 4.120 -0.001 0.000 0.300 159 V C -0.103 176.000 176.094 0.015 0.000 1.034 159 V CA -0.234 62.017 62.300 -0.081 0.000 1.115 159 V CB 1.358 33.214 31.823 0.055 0.000 0.934 159 V HN 0.362 nan 8.190 nan 0.000 0.485 160 E N 3.100 123.346 120.200 0.075 0.000 2.290 160 E HA 0.527 4.876 4.350 -0.001 0.000 0.274 160 E C -1.003 175.730 176.600 0.221 0.000 0.889 160 E CA -0.568 55.899 56.400 0.112 0.000 0.760 160 E CB 2.276 32.004 29.700 0.047 0.000 1.206 160 E HN 0.803 nan 8.360 nan 0.000 0.419 161 T N 1.324 115.993 114.554 0.190 0.000 2.879 161 T HA 0.315 4.664 4.350 -0.001 0.000 0.290 161 T C 0.098 174.901 174.700 0.172 0.000 0.993 161 T CA -0.744 61.484 62.100 0.213 0.000 0.975 161 T CB 1.458 70.439 68.868 0.188 0.000 0.981 161 T HN 0.551 nan 8.240 nan 0.000 0.439 162 T N 1.419 116.090 114.554 0.194 0.000 2.856 162 T HA 0.315 4.664 4.350 -0.001 0.000 0.306 162 T C 0.224 175.015 174.700 0.150 0.000 1.062 162 T CA -0.710 61.488 62.100 0.164 0.000 1.083 162 T CB 0.393 69.369 68.868 0.180 0.000 0.984 162 T HN 0.234 nan 8.240 nan 0.000 0.542 163 K N 2.877 123.356 120.400 0.132 0.000 2.368 163 K HA 0.225 4.545 4.320 -0.001 0.000 0.282 163 K C -2.377 174.332 176.600 0.181 0.000 1.035 163 K CA -1.710 54.657 56.287 0.134 0.000 0.973 163 K CB 0.668 33.232 32.500 0.107 0.000 0.957 163 K HN 0.513 nan 8.250 nan 0.000 0.474 164 P HA 0.012 nan 4.420 nan 0.000 0.262 164 P C -0.906 176.615 177.300 0.369 0.000 1.199 164 P CA 0.505 63.807 63.100 0.337 0.000 0.763 164 P CB 0.511 32.402 31.700 0.318 0.000 0.790 165 S N 2.769 118.628 115.700 0.265 0.000 2.578 165 S HA 0.379 4.849 4.470 -0.001 0.000 0.301 165 S C -0.157 174.361 174.600 -0.136 0.000 1.091 165 S CA -0.898 57.368 58.200 0.111 0.000 1.032 165 S CB 1.487 64.722 63.200 0.058 0.000 1.064 165 S HN 0.272 nan 8.310 nan 0.000 0.508 166 K N 1.720 121.901 120.400 -0.365 0.000 2.234 166 K HA 0.252 4.572 4.320 -0.001 0.000 0.282 166 K C 0.151 176.580 176.600 -0.285 0.000 1.039 166 K CA -0.257 55.669 56.287 -0.601 0.000 0.928 166 K CB 0.638 32.748 32.500 -0.649 0.000 1.039 166 K HN 0.610 nan 8.250 nan 0.000 0.470 167 Q N 0.164 119.815 119.800 -0.249 0.000 2.247 167 Q HA 0.031 4.370 4.340 -0.001 0.000 0.184 167 Q C 1.481 177.411 176.000 -0.116 0.000 1.067 167 Q CA -0.095 55.625 55.803 -0.137 0.000 1.115 167 Q CB 0.622 29.297 28.738 -0.106 0.000 1.147 167 Q HN 0.797 nan 8.270 nan 0.000 0.599 168 S N 0.025 115.680 115.700 -0.075 0.000 2.345 168 S HA -0.168 4.301 4.470 -0.001 0.000 0.220 168 S C 0.519 175.080 174.600 -0.064 0.000 1.031 168 S CA 1.124 59.288 58.200 -0.060 0.000 0.996 168 S CB -0.828 62.348 63.200 -0.040 0.000 0.882 168 S HN 0.730 nan 8.310 nan 0.000 0.445 169 N N 1.610 120.273 118.700 -0.061 0.000 2.416 169 N HA 0.159 4.898 4.740 -0.001 0.000 0.271 169 N C 0.022 175.479 175.510 -0.088 0.000 1.245 169 N CA 0.011 53.024 53.050 -0.061 0.000 0.940 169 N CB -0.466 37.994 38.487 -0.046 0.000 1.175 169 N HN 0.416 nan 8.380 nan 0.000 0.483 170 N N 1.023 119.669 118.700 -0.090 0.000 2.659 170 N HA -0.162 4.578 4.740 -0.001 0.000 0.194 170 N C -0.102 175.330 175.510 -0.129 0.000 1.140 170 N CA 0.562 53.542 53.050 -0.116 0.000 0.936 170 N CB 0.074 38.512 38.487 -0.082 0.000 0.970 170 N HN 0.579 nan 8.380 nan 0.000 0.449 171 K N 0.064 120.407 120.400 -0.095 0.000 2.286 171 K HA 0.016 4.335 4.320 -0.001 0.000 0.256 171 K C -0.526 175.910 176.600 -0.273 0.000 0.999 171 K CA 0.290 56.535 56.287 -0.070 0.000 0.908 171 K CB 0.372 32.843 32.500 -0.048 0.000 0.981 171 K HN 0.031 nan 8.250 nan 0.000 0.500 172 Y N -0.126 119.868 120.300 -0.510 0.000 2.376 172 Y HA 0.488 5.038 4.550 -0.001 0.000 0.325 172 Y C 0.129 175.453 175.900 -0.959 0.000 1.199 172 Y CA -0.443 57.179 58.100 -0.796 0.000 1.206 172 Y CB 1.829 39.653 38.460 -1.060 0.000 1.229 172 Y HN 0.548 nan 8.280 nan 0.000 0.480 173 A N 1.327 124.000 122.820 -0.244 0.000 2.422 173 A HA 0.942 5.262 4.320 -0.001 0.000 0.302 173 A C -1.336 176.413 177.584 0.275 0.000 1.041 173 A CA -0.142 51.944 52.037 0.083 0.000 0.708 173 A CB 1.151 20.177 19.000 0.043 0.000 1.257 173 A HN 0.904 nan 8.150 nan 0.000 0.414 174 A N 0.724 123.776 122.820 0.387 0.000 2.583 174 A HA 0.994 5.313 4.320 -0.001 0.000 0.289 174 A C -0.369 177.332 177.584 0.195 0.000 1.151 174 A CA 0.046 52.255 52.037 0.287 0.000 0.695 174 A CB 1.243 20.436 19.000 0.321 0.000 1.290 174 A HN 2.395 nan 8.150 nan 0.000 0.419 175 S N -0.679 115.120 115.700 0.165 0.000 2.537 175 S HA 0.775 5.244 4.470 -0.001 0.000 0.270 175 S C -0.852 173.829 174.600 0.135 0.000 1.142 175 S CA -0.151 58.110 58.200 0.102 0.000 0.870 175 S CB 1.383 64.626 63.200 0.072 0.000 1.112 175 S HN 1.868 nan 8.310 nan 0.000 0.466 176 S N 1.045 116.798 115.700 0.088 0.000 2.557 176 S HA 0.747 5.217 4.470 -0.001 0.000 0.291 176 S C -1.857 172.891 174.600 0.247 0.000 1.116 176 S CA -0.503 57.870 58.200 0.289 0.000 0.992 176 S CB 0.558 64.020 63.200 0.437 0.000 1.028 176 S HN 0.607 nan 8.310 nan 0.000 0.484 177 Y N 2.565 122.968 120.300 0.172 0.000 2.420 177 Y HA 0.741 5.291 4.550 -0.001 0.000 0.334 177 Y C -0.279 175.320 175.900 -0.502 0.000 1.094 177 Y CA -0.967 57.085 58.100 -0.080 0.000 1.126 177 Y CB 1.659 40.076 38.460 -0.073 0.000 1.217 177 Y HN 0.589 nan 8.280 nan 0.000 0.462 178 L N 1.819 122.683 121.223 -0.599 0.000 2.441 178 L HA 0.569 4.908 4.340 -0.001 0.000 0.270 178 L C -0.852 175.770 176.870 -0.414 0.000 0.973 178 L CA -0.111 54.273 54.840 -0.759 0.000 0.842 178 L CB 1.489 42.719 42.059 -1.382 0.000 1.239 178 L HN 0.563 nan 8.230 nan 0.000 0.406 179 S N 4.823 120.358 115.700 -0.274 0.000 2.610 179 S HA 0.926 5.396 4.470 -0.001 0.000 0.273 179 S C -0.824 173.665 174.600 -0.185 0.000 1.274 179 S CA -0.435 57.648 58.200 -0.196 0.000 1.023 179 S CB 1.270 64.390 63.200 -0.134 0.000 0.962 179 S HN 0.542 nan 8.310 nan 0.000 0.523 180 L N -1.155 119.976 121.223 -0.154 0.000 3.079 180 L HA 0.583 4.923 4.340 -0.001 0.000 0.278 180 L C -0.094 176.741 176.870 -0.059 0.000 1.026 180 L CA -1.132 53.649 54.840 -0.098 0.000 0.963 180 L CB 0.219 42.211 42.059 -0.111 0.000 1.526 180 L HN 0.621 nan 8.230 nan 0.000 0.397 181 T N -3.218 111.334 114.554 -0.003 0.000 2.899 181 T HA 0.533 4.883 4.350 -0.001 0.000 0.295 181 T C -1.921 172.816 174.700 0.061 0.000 1.033 181 T CA -1.111 61.003 62.100 0.023 0.000 1.084 181 T CB 0.990 69.884 68.868 0.044 0.000 0.979 181 T HN 0.636 nan 8.240 nan 0.000 0.532 182 P HA -0.059 nan 4.420 nan 0.000 0.217 182 P C 1.104 178.502 177.300 0.163 0.000 1.148 182 P CA 0.962 64.127 63.100 0.108 0.000 0.828 182 P CB 0.096 31.838 31.700 0.071 0.000 0.783 183 E N -1.409 118.867 120.200 0.126 0.000 2.385 183 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 183 E C 2.093 178.799 176.600 0.176 0.000 1.013 183 E CA 0.548 57.025 56.400 0.128 0.000 0.866 183 E CB -0.484 29.268 29.700 0.087 0.000 0.832 183 E HN 0.284 nan 8.360 nan 0.000 0.500 184 Q N -0.541 119.379 119.800 0.200 0.000 2.016 184 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 184 Q C 1.975 178.214 176.000 0.398 0.000 0.978 184 Q CA 1.055 57.026 55.803 0.281 0.000 0.833 184 Q CB -0.525 28.317 28.738 0.174 0.000 0.895 184 Q HN 0.503 nan 8.270 nan 0.000 0.427 185 W N 2.050 123.401 121.300 0.086 0.000 2.338 185 W HA -0.244 4.415 4.660 -0.001 0.000 0.304 185 W C 1.939 178.561 176.519 0.172 0.000 1.212 185 W CA 1.401 58.790 57.345 0.072 0.000 1.264 185 W CB 0.034 29.483 29.460 -0.019 0.000 1.142 185 W HN 0.116 nan 8.180 nan 0.000 0.512 186 K N 0.310 120.775 120.400 0.109 0.000 2.155 186 K HA -0.175 4.144 4.320 -0.001 0.000 0.203 186 K C 2.416 179.005 176.600 -0.018 0.000 1.052 186 K CA 1.527 57.792 56.287 -0.037 0.000 0.948 186 K CB -0.387 32.142 32.500 0.047 0.000 0.728 186 K HN -0.013 nan 8.250 nan 0.000 0.448 187 S N -0.526 115.231 115.700 0.094 0.000 2.423 187 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 187 S C 0.065 174.569 174.600 -0.161 0.000 1.014 187 S CA 0.582 58.778 58.200 -0.006 0.000 0.965 187 S CB -0.145 63.073 63.200 0.030 0.000 0.785 187 S HN 0.336 nan 8.310 nan 0.000 0.495 188 H N -0.489 118.582 119.070 0.001 0.000 2.651 188 H HA 0.551 5.107 4.556 -0.001 0.000 0.353 188 H C 1.198 176.459 175.328 -0.111 0.000 1.178 188 H CA -0.766 55.259 56.048 -0.038 0.000 1.224 188 H CB 0.974 30.724 29.762 -0.020 0.000 1.702 188 H HN -0.049 nan 8.280 nan 0.000 0.550 189 R N 0.397 120.895 120.500 -0.004 0.000 2.055 189 R HA 0.178 4.517 4.340 -0.001 0.000 0.226 189 R C -0.141 176.129 176.300 -0.050 0.000 1.135 189 R CA 0.832 56.900 56.100 -0.053 0.000 0.959 189 R CB 0.225 30.497 30.300 -0.047 0.000 0.854 189 R HN 0.323 nan 8.270 nan 0.000 0.431 190 S N -0.871 114.796 115.700 -0.056 0.000 2.548 190 S HA 0.518 4.988 4.470 -0.001 0.000 0.286 190 S C -1.615 172.920 174.600 -0.108 0.000 1.098 190 S CA -0.562 57.626 58.200 -0.021 0.000 0.930 190 S CB 1.612 64.796 63.200 -0.027 0.000 1.070 190 S HN 0.087 nan 8.310 nan 0.000 0.480 191 Y N 0.775 121.171 120.300 0.159 0.000 2.406 191 Y HA 0.534 5.083 4.550 -0.001 0.000 0.340 191 Y C 0.093 176.114 175.900 0.202 0.000 0.975 191 Y CA -0.458 57.782 58.100 0.234 0.000 1.056 191 Y CB 2.166 40.857 38.460 0.385 0.000 1.210 191 Y HN 0.532 nan 8.280 nan 0.000 0.448 192 S N 1.810 117.676 115.700 0.276 0.000 2.521 192 S HA 0.389 4.858 4.470 -0.001 0.000 0.295 192 S C -1.361 173.192 174.600 -0.078 0.000 1.098 192 S CA -0.682 57.573 58.200 0.091 0.000 0.999 192 S CB 1.510 64.718 63.200 0.013 0.000 1.034 192 S HN 0.746 nan 8.310 nan 0.000 0.483 193 c N 4.290 122.690 118.600 -0.332 0.000 2.239 193 c HA 0.556 5.126 4.570 -0.001 0.000 0.325 193 c C -0.088 173.717 174.090 -0.475 0.000 1.231 193 c CA -0.306 55.537 56.329 -0.811 0.000 1.652 193 c CB -0.719 41.224 42.510 -0.946 0.000 2.284 193 c HN 0.907 nan 8.230 nan 0.000 0.499 194 Q N 4.965 124.505 119.800 -0.432 0.000 2.333 194 Q HA 0.651 4.991 4.340 -0.001 0.000 0.265 194 Q C -1.460 174.400 176.000 -0.233 0.000 0.989 194 Q CA -0.379 55.275 55.803 -0.249 0.000 0.842 194 Q CB 1.575 30.216 28.738 -0.161 0.000 1.262 194 Q HN 0.724 nan 8.270 nan 0.000 0.451 195 V N 3.364 123.165 119.914 -0.189 0.000 2.495 195 V HA 0.493 4.613 4.120 -0.001 0.000 0.298 195 V C -0.321 175.701 176.094 -0.121 0.000 1.031 195 V CA -0.556 61.640 62.300 -0.175 0.000 0.871 195 V CB 1.997 33.699 31.823 -0.202 0.000 0.988 195 V HN 0.813 nan 8.190 nan 0.000 0.432 196 T N 4.272 118.764 114.554 -0.102 0.000 2.829 196 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 196 T C -0.898 173.785 174.700 -0.028 0.000 0.999 196 T CA -0.352 61.713 62.100 -0.059 0.000 0.983 196 T CB 0.732 69.566 68.868 -0.056 0.000 0.968 196 T HN 0.798 nan 8.240 nan 0.000 0.446 197 H N 2.506 121.506 119.070 -0.116 0.000 3.017 197 H HA 0.129 4.684 4.556 -0.001 0.000 0.340 197 H C -0.612 174.683 175.328 -0.055 0.000 1.014 197 H CA -0.382 55.600 56.048 -0.110 0.000 1.341 197 H CB 1.148 30.825 29.762 -0.141 0.000 1.739 197 H HN 0.662 nan 8.280 nan 0.000 0.506 198 E N 3.558 123.466 120.200 -0.487 0.000 1.822 198 E HA -0.273 4.076 4.350 -0.001 0.000 0.168 198 E C 1.068 177.589 176.600 -0.131 0.000 1.351 198 E CA 1.545 57.753 56.400 -0.321 0.000 0.547 198 E CB -1.174 28.284 29.700 -0.404 0.000 1.036 198 E HN 1.096 nan 8.360 nan 0.000 0.280 199 G N 0.740 109.492 108.800 -0.081 0.000 2.579 199 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.222 199 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.222 199 G C 0.410 175.301 174.900 -0.015 0.000 1.201 199 G CA 0.316 45.394 45.100 -0.037 0.000 0.710 199 G HN 0.617 nan 8.290 nan 0.000 0.516 200 S N 1.375 117.082 115.700 0.011 0.000 2.513 200 S HA 0.612 5.081 4.470 -0.001 0.000 0.276 200 S C -0.110 174.496 174.600 0.010 0.000 1.254 200 S CA 0.801 59.016 58.200 0.025 0.000 1.053 200 S CB 0.979 64.218 63.200 0.064 0.000 0.958 200 S HN 0.598 nan 8.310 nan 0.000 0.491 201 T N 4.565 119.112 114.554 -0.012 0.000 2.833 201 T HA 0.382 4.731 4.350 -0.001 0.000 0.297 201 T C -0.440 174.234 174.700 -0.043 0.000 1.015 201 T CA -0.352 61.727 62.100 -0.034 0.000 0.963 201 T CB 1.152 69.997 68.868 -0.038 0.000 0.955 201 T HN 0.485 nan 8.240 nan 0.000 0.449 202 V N 2.689 122.567 119.914 -0.060 0.000 3.109 202 V HA 0.694 4.814 4.120 -0.001 0.000 0.317 202 V C -0.414 175.627 176.094 -0.088 0.000 1.074 202 V CA -0.438 61.822 62.300 -0.066 0.000 1.033 202 V CB 1.820 33.602 31.823 -0.069 0.000 1.111 202 V HN 0.858 nan 8.190 nan 0.000 0.458 203 E N 2.438 122.590 120.200 -0.082 0.000 2.321 203 E HA 0.427 4.776 4.350 -0.001 0.000 0.278 203 E C -1.723 174.827 176.600 -0.083 0.000 0.902 203 E CA -0.794 55.550 56.400 -0.093 0.000 0.758 203 E CB 2.105 31.762 29.700 -0.072 0.000 1.213 203 E HN 0.541 nan 8.360 nan 0.000 0.426 204 K N 1.460 121.800 120.400 -0.100 0.000 2.385 204 K HA 0.586 4.906 4.320 -0.001 0.000 0.248 204 K C -1.006 175.574 176.600 -0.034 0.000 0.955 204 K CA -0.723 55.522 56.287 -0.070 0.000 0.816 204 K CB 2.224 34.669 32.500 -0.091 0.000 1.250 204 K HN 0.516 nan 8.250 nan 0.000 0.434 205 T N 0.500 115.061 114.554 0.011 0.000 2.893 205 T HA 0.565 4.914 4.350 -0.001 0.000 0.293 205 T C -0.416 174.355 174.700 0.119 0.000 1.027 205 T CA -0.766 61.375 62.100 0.068 0.000 0.988 205 T CB 1.662 70.558 68.868 0.047 0.000 1.043 205 T HN 0.380 nan 8.240 nan 0.000 0.461 206 V N -0.957 119.088 119.914 0.219 0.000 3.102 206 V HA 1.109 5.228 4.120 -0.001 0.000 0.312 206 V C -0.507 175.781 176.094 0.323 0.000 1.135 206 V CA -1.267 61.211 62.300 0.297 0.000 1.022 206 V CB 1.335 33.395 31.823 0.394 0.000 1.056 206 V HN 1.317 nan 8.190 nan 0.000 0.436 207 A N 1.260 124.253 122.820 0.289 0.000 2.586 207 A HA 0.920 5.240 4.320 -0.001 0.000 0.290 207 A C -3.283 174.306 177.584 0.009 0.000 1.086 207 A CA -1.246 50.788 52.037 -0.005 0.000 0.665 207 A CB 0.699 19.691 19.000 -0.014 0.000 1.279 207 A HN 0.762 nan 8.150 nan 0.000 0.423 208 P HA 0.408 nan 4.420 nan 0.000 0.265 208 P C 0.028 177.366 177.300 0.063 0.000 1.187 208 P CA 1.549 64.618 63.100 -0.050 0.000 0.766 208 P CB 0.179 31.767 31.700 -0.187 0.000 0.820 209 T N 0.000 114.631 114.554 0.128 0.000 3.816 209 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 209 T CA 0.000 62.163 62.100 0.104 0.000 1.349 209 T CB 0.000 68.903 68.868 0.059 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658