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 3jse_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.076 0.000 1.109 1 T CA 0.000 62.141 62.100 0.067 0.000 1.349 1 T CB 0.000 68.906 68.868 0.064 0.000 0.612 2 T N 2.313 116.905 114.554 0.064 0.000 2.937 2 T HA 0.723 5.073 4.350 -0.000 0.000 0.297 2 T C -0.403 174.321 174.700 0.040 0.000 0.991 2 T CA -0.732 61.406 62.100 0.062 0.000 0.990 2 T CB 1.463 70.371 68.868 0.066 0.000 0.991 2 T HN 0.863 nan 8.240 nan 0.000 0.440 3 T N -0.067 114.510 114.554 0.037 0.000 2.907 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.292 3 T C -1.039 173.660 174.700 -0.002 0.000 1.043 3 T CA -0.833 61.281 62.100 0.023 0.000 1.003 3 T CB 1.982 70.875 68.868 0.042 0.000 1.084 3 T HN 0.513 nan 8.240 nan 0.000 0.483 4 V N 0.748 120.652 119.914 -0.016 0.000 2.971 4 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 4 V C -0.450 175.628 176.094 -0.026 0.000 1.130 4 V CA -0.001 62.268 62.300 -0.051 0.000 0.964 4 V CB 2.003 33.774 31.823 -0.088 0.000 1.029 4 V HN 1.505 nan 8.190 nan 0.000 0.427 5 G N 5.675 114.460 108.800 -0.025 0.000 2.707 5 G HA2 0.709 4.669 3.960 -0.000 0.000 0.299 5 G HA3 0.709 4.669 3.960 -0.000 0.000 0.299 5 G C -1.213 173.691 174.900 0.008 0.000 1.442 5 G CA -0.403 44.701 45.100 0.007 0.000 1.009 5 G HN 1.314 nan 8.290 nan 0.000 0.515 6 I N -0.204 120.378 120.570 0.021 0.000 2.892 6 I HA 0.903 5.073 4.170 -0.000 0.000 0.306 6 I C -0.076 176.090 176.117 0.081 0.000 1.078 6 I CA -0.982 60.352 61.300 0.056 0.000 1.032 6 I CB 2.750 40.801 38.000 0.084 0.000 1.229 6 I HN 0.495 nan 8.210 nan 0.000 0.435 7 T N 2.510 117.133 114.554 0.115 0.000 2.918 7 T HA 0.791 5.141 4.350 -0.000 0.000 0.286 7 T C -0.410 174.387 174.700 0.162 0.000 1.026 7 T CA -0.637 61.520 62.100 0.095 0.000 1.031 7 T CB 1.995 70.885 68.868 0.036 0.000 1.046 7 T HN 0.676 nan 8.240 nan 0.000 0.479 8 L N 0.409 121.679 121.223 0.079 0.000 2.192 8 L HA 0.572 4.912 4.340 -0.000 0.000 0.250 8 L C 1.673 178.549 176.870 0.010 0.000 1.114 8 L CA -1.311 53.558 54.840 0.049 0.000 1.065 8 L CB 0.940 43.011 42.059 0.020 0.000 1.609 8 L HN 0.649 nan 8.230 nan 0.000 0.495 9 K N 0.227 120.622 120.400 -0.009 0.000 1.987 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.216 9 K C 0.238 176.821 176.600 -0.027 0.000 1.051 9 K CA 2.140 58.415 56.287 -0.019 0.000 0.942 9 K CB 0.054 32.541 32.500 -0.022 0.000 0.722 9 K HN 0.523 nan 8.250 nan 0.000 0.444 10 D N -1.011 119.375 120.400 -0.023 0.000 2.819 10 D HA 0.283 4.923 4.640 -0.000 0.000 0.326 10 D C -1.228 175.061 176.300 -0.017 0.000 1.408 10 D CA 0.078 54.061 54.000 -0.028 0.000 0.811 10 D CB 1.182 41.967 40.800 -0.024 0.000 1.148 10 D HN 0.251 nan 8.370 nan 0.000 0.457 11 A N 0.026 122.839 122.820 -0.011 0.000 2.572 11 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 11 A C -1.121 176.469 177.584 0.010 0.000 1.072 11 A CA -0.557 51.481 52.037 0.002 0.000 0.691 11 A CB 1.924 20.924 19.000 -0.001 0.000 1.291 11 A HN -0.044 nan 8.150 nan 0.000 0.404 12 V N 1.494 121.419 119.914 0.018 0.000 2.604 12 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 12 V C -0.716 175.380 176.094 0.002 0.000 1.043 12 V CA -0.272 62.044 62.300 0.026 0.000 0.888 12 V CB 1.655 33.510 31.823 0.054 0.000 0.995 12 V HN 0.716 nan 8.190 nan 0.000 0.429 13 I N 4.778 125.350 120.570 0.003 0.000 2.498 13 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 13 I C -0.504 175.602 176.117 -0.018 0.000 1.032 13 I CA -0.296 60.989 61.300 -0.025 0.000 1.073 13 I CB 1.931 39.920 38.000 -0.018 0.000 1.251 13 I HN 0.415 nan 8.210 nan 0.000 0.426 14 M N 5.428 125.005 119.600 -0.038 0.000 2.395 14 M HA 0.807 5.287 4.480 -0.000 0.000 0.307 14 M C -0.845 175.436 176.300 -0.031 0.000 1.091 14 M CA -0.516 54.775 55.300 -0.015 0.000 0.919 14 M CB 2.488 35.099 32.600 0.020 0.000 1.662 14 M HN 0.662 nan 8.290 nan 0.000 0.440 15 A N 1.532 124.340 122.820 -0.021 0.000 2.539 15 A HA 0.991 5.311 4.320 -0.000 0.000 0.296 15 A C -0.625 176.950 177.584 -0.015 0.000 1.073 15 A CA -0.593 51.428 52.037 -0.027 0.000 0.700 15 A CB 1.866 20.846 19.000 -0.034 0.000 1.296 15 A HN 0.824 nan 8.150 nan 0.000 0.405 16 T N -1.400 113.143 114.554 -0.018 0.000 2.816 16 T HA 0.757 5.107 4.350 -0.000 0.000 0.299 16 T C -0.523 174.170 174.700 -0.012 0.000 1.230 16 T CA -0.466 61.630 62.100 -0.008 0.000 1.007 16 T CB 1.534 70.397 68.868 -0.008 0.000 1.289 16 T HN 0.950 nan 8.240 nan 0.000 0.508 17 E N 0.289 120.489 120.200 -0.000 0.000 2.405 17 E HA 0.648 4.998 4.350 -0.000 0.000 0.249 17 E C 0.315 176.916 176.600 0.002 0.000 1.028 17 E CA -1.126 55.274 56.400 -0.000 0.000 0.897 17 E CB 0.829 30.533 29.700 0.008 0.000 1.262 17 E HN 0.511 nan 8.360 nan 0.000 0.442 18 R N -0.520 119.985 120.500 0.007 0.000 2.535 18 R HA 0.234 4.574 4.340 -0.000 0.000 0.323 18 R C 0.026 176.345 176.300 0.032 0.000 0.979 18 R CA -0.317 55.789 56.100 0.010 0.000 1.120 18 R CB 0.444 30.745 30.300 0.001 0.000 1.306 18 R HN 0.487 nan 8.270 nan 0.000 0.540 19 R N 1.319 121.841 120.500 0.038 0.000 2.490 19 R HA 0.284 4.624 4.340 -0.000 0.000 0.280 19 R C -0.825 175.513 176.300 0.063 0.000 1.077 19 R CA -0.010 56.121 56.100 0.051 0.000 1.065 19 R CB 0.942 31.269 30.300 0.044 0.000 1.003 19 R HN -0.234 nan 8.270 nan 0.000 0.470 20 V N 3.904 123.866 119.914 0.080 0.000 2.443 20 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 20 V C -0.405 175.718 176.094 0.047 0.000 1.021 20 V CA -0.777 61.573 62.300 0.084 0.000 0.848 20 V CB 1.646 33.556 31.823 0.145 0.000 0.998 20 V HN 1.002 nan 8.190 nan 0.000 0.424 21 T N 2.155 116.730 114.554 0.035 0.000 2.841 21 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 21 T C -0.279 174.420 174.700 -0.002 0.000 1.000 21 T CA -0.639 61.472 62.100 0.018 0.000 0.977 21 T CB 1.809 70.710 68.868 0.056 0.000 0.979 21 T HN 0.488 nan 8.240 nan 0.000 0.446 22 M N 3.317 122.884 119.600 -0.054 0.000 2.664 22 M HA 0.239 4.719 4.480 -0.000 0.000 0.332 22 M C 0.240 176.580 176.300 0.066 0.000 1.354 22 M CA 0.535 55.817 55.300 -0.029 0.000 1.399 22 M CB -1.239 31.285 32.600 -0.128 0.000 1.224 22 M HN 1.177 nan 8.290 nan 0.000 0.479 23 E N 1.766 122.005 120.200 0.065 0.000 2.880 23 E HA -0.354 3.996 4.350 -0.000 0.000 0.305 23 E C 0.393 177.051 176.600 0.096 0.000 1.377 23 E CA 2.284 58.731 56.400 0.079 0.000 1.484 23 E CB -0.690 29.063 29.700 0.088 0.000 1.884 23 E HN 0.926 nan 8.360 nan 0.000 0.555 24 N N 0.170 118.933 118.700 0.105 0.000 2.515 24 N HA -0.004 4.736 4.740 -0.000 0.000 0.185 24 N C 0.339 175.938 175.510 0.149 0.000 1.109 24 N CA 0.451 53.558 53.050 0.094 0.000 0.903 24 N CB 0.062 38.581 38.487 0.053 0.000 0.969 24 N HN 0.120 nan 8.380 nan 0.000 0.450 25 F N 2.475 122.421 119.950 -0.007 0.000 2.413 25 F HA 0.388 4.915 4.527 -0.000 0.000 0.359 25 F C -0.226 175.557 175.800 -0.028 0.000 1.122 25 F CA -2.464 55.524 58.000 -0.019 0.000 1.160 25 F CB 0.012 38.998 39.000 -0.023 0.000 1.146 25 F HN -0.061 nan 8.300 nan 0.000 0.514 26 I N 8.313 129.127 120.570 0.406 0.000 2.372 26 I HA -0.060 4.110 4.170 -0.000 0.000 0.298 26 I C 1.396 177.567 176.117 0.089 0.000 1.137 26 I CA 0.003 61.409 61.300 0.178 0.000 1.314 26 I CB 0.411 38.481 38.000 0.118 0.000 1.444 26 I HN 0.614 nan 8.210 nan 0.000 0.541 27 M N 4.287 123.764 119.600 -0.205 0.000 2.236 27 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 27 M C 0.525 176.407 176.300 -0.696 0.000 1.070 27 M CA 1.428 56.379 55.300 -0.582 0.000 1.137 27 M CB -0.217 31.938 32.600 -0.743 0.000 1.378 27 M HN 0.500 nan 8.290 nan 0.000 0.426 28 H N -0.215 118.836 119.070 -0.031 0.000 2.759 28 H HA 0.291 4.847 4.556 -0.000 0.000 0.354 28 H C 0.001 175.334 175.328 0.008 0.000 1.074 28 H CA -0.315 55.728 56.048 -0.008 0.000 1.226 28 H CB 1.324 31.076 29.762 -0.017 0.000 1.648 28 H HN 0.042 nan 8.280 nan 0.000 0.529 29 K N 0.890 121.362 120.400 0.121 0.000 2.356 29 K HA 0.112 4.432 4.320 -0.000 0.000 0.195 29 K C 0.082 176.719 176.600 0.061 0.000 1.037 29 K CA 0.381 56.713 56.287 0.074 0.000 1.014 29 K CB 0.613 33.145 32.500 0.053 0.000 0.815 29 K HN 0.312 nan 8.250 nan 0.000 0.507 30 N N 1.462 120.203 118.700 0.067 0.000 2.813 30 N HA 0.117 4.857 4.740 -0.000 0.000 0.282 30 N C -0.417 175.100 175.510 0.012 0.000 1.748 30 N CA -0.112 52.955 53.050 0.029 0.000 0.860 30 N CB 1.515 40.011 38.487 0.015 0.000 1.204 30 N HN 0.097 nan 8.380 nan 0.000 0.490 31 G N 0.349 109.161 108.800 0.021 0.000 2.616 31 G HA2 0.219 4.179 3.960 -0.000 0.000 0.268 31 G HA3 0.219 4.179 3.960 -0.000 0.000 0.268 31 G C -0.220 174.667 174.900 -0.021 0.000 1.213 31 G CA -0.228 44.871 45.100 -0.001 0.000 0.926 31 G HN 0.167 nan 8.290 nan 0.000 0.523 32 K N -0.297 120.089 120.400 -0.023 0.000 2.323 32 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 32 K C -0.046 176.481 176.600 -0.123 0.000 0.947 32 K CA -0.589 55.613 56.287 -0.142 0.000 0.819 32 K CB 1.095 33.452 32.500 -0.238 0.000 1.109 32 K HN 0.435 nan 8.250 nan 0.000 0.429 33 K N 3.091 123.383 120.400 -0.179 0.000 2.477 33 K HA 0.150 4.470 4.320 -0.000 0.000 0.208 33 K C -0.576 175.990 176.600 -0.057 0.000 1.117 33 K CA -0.327 55.961 56.287 0.001 0.000 1.039 33 K CB 0.634 33.159 32.500 0.042 0.000 0.937 33 K HN 0.249 nan 8.250 nan 0.000 0.570 34 L N 0.835 121.829 121.223 -0.383 0.000 2.376 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 34 L C -1.647 174.933 176.870 -0.484 0.000 0.987 34 L CA -0.520 54.195 54.840 -0.209 0.000 0.828 34 L CB 0.793 42.797 42.059 -0.090 0.000 1.249 34 L HN -0.122 nan 8.230 nan 0.000 0.409 35 F N 2.434 122.428 119.950 0.073 0.000 2.576 35 F HA 0.491 5.018 4.527 -0.000 0.000 0.313 35 F C -0.154 175.590 175.800 -0.094 0.000 1.078 35 F CA -0.561 57.437 58.000 -0.005 0.000 0.921 35 F CB 1.950 40.928 39.000 -0.037 0.000 1.232 35 F HN 0.474 nan 8.300 nan 0.000 0.459 36 Q N 3.347 123.030 119.800 -0.195 0.000 2.267 36 Q HA 0.468 4.808 4.340 -0.000 0.000 0.255 36 Q C 0.130 176.003 176.000 -0.211 0.000 0.923 36 Q CA -0.215 55.226 55.803 -0.603 0.000 0.925 36 Q CB 1.055 29.072 28.738 -1.201 0.000 1.195 36 Q HN 0.871 nan 8.270 nan 0.000 0.417 37 I N -0.708 119.778 120.570 -0.140 0.000 4.240 37 I HA 0.560 4.730 4.170 -0.000 0.000 0.331 37 I C -0.488 175.589 176.117 -0.067 0.000 1.381 37 I CA -0.324 60.932 61.300 -0.073 0.000 1.136 37 I CB 0.814 38.793 38.000 -0.035 0.000 1.137 37 I HN 0.382 nan 8.210 nan 0.000 0.411 38 D N -0.331 120.015 120.400 -0.089 0.000 2.764 38 D HA 0.183 4.823 4.640 -0.000 0.000 0.293 38 D C 0.666 176.901 176.300 -0.107 0.000 1.287 38 D CA 0.018 53.983 54.000 -0.058 0.000 0.768 38 D CB 1.647 42.450 40.800 0.005 0.000 1.288 38 D HN -0.102 nan 8.370 nan 0.000 0.426 39 T N -0.028 114.441 114.554 -0.142 0.000 2.699 39 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 39 T C 0.912 175.301 174.700 -0.519 0.000 1.036 39 T CA 1.625 63.490 62.100 -0.391 0.000 1.147 39 T CB -0.277 68.257 68.868 -0.555 0.000 0.862 39 T HN 0.399 nan 8.240 nan 0.000 0.446 40 Y N 0.999 121.355 120.300 0.093 0.000 2.713 40 Y HA 0.407 4.957 4.550 -0.000 0.000 0.269 40 Y C 0.177 176.166 175.900 0.149 0.000 1.106 40 Y CA -0.788 57.391 58.100 0.131 0.000 1.174 40 Y CB 0.233 38.755 38.460 0.103 0.000 1.186 40 Y HN -0.007 nan 8.280 nan 0.000 0.555 41 T N -0.135 114.546 114.554 0.212 0.000 2.886 41 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 41 T C 0.136 174.946 174.700 0.183 0.000 1.012 41 T CA -0.827 61.387 62.100 0.191 0.000 0.982 41 T CB 1.947 70.882 68.868 0.112 0.000 1.018 41 T HN 0.359 nan 8.240 nan 0.000 0.451 42 G N 1.416 110.371 108.800 0.259 0.000 2.533 42 G HA2 0.759 4.719 3.960 -0.000 0.000 0.304 42 G HA3 0.759 4.719 3.960 -0.000 0.000 0.304 42 G C -1.495 173.527 174.900 0.203 0.000 1.263 42 G CA -0.748 44.529 45.100 0.295 0.000 0.964 42 G HN 0.708 nan 8.290 nan 0.000 0.479 43 M N 1.455 121.175 119.600 0.200 0.000 2.386 43 M HA 0.546 5.026 4.480 -0.000 0.000 0.293 43 M C -0.409 176.015 176.300 0.207 0.000 1.120 43 M CA -0.640 54.759 55.300 0.165 0.000 0.909 43 M CB 2.480 35.148 32.600 0.112 0.000 1.661 43 M HN 0.716 nan 8.290 nan 0.000 0.452 44 T N 3.005 117.654 114.554 0.157 0.000 2.888 44 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 44 T C -0.471 174.310 174.700 0.135 0.000 1.017 44 T CA -0.815 61.377 62.100 0.153 0.000 1.022 44 T CB 1.147 70.075 68.868 0.100 0.000 1.013 44 T HN 0.677 nan 8.240 nan 0.000 0.465 45 I N 0.011 120.673 120.570 0.153 0.000 2.530 45 I HA 0.935 5.105 4.170 -0.000 0.000 0.297 45 I C -0.534 175.638 176.117 0.092 0.000 1.011 45 I CA -1.472 59.895 61.300 0.112 0.000 1.107 45 I CB 1.776 39.850 38.000 0.124 0.000 1.285 45 I HN 0.971 nan 8.210 nan 0.000 0.436 46 A N 3.603 126.465 122.820 0.070 0.000 2.539 46 A HA 1.003 5.323 4.320 -0.000 0.000 0.296 46 A C -0.073 177.545 177.584 0.055 0.000 1.073 46 A CA -0.092 51.984 52.037 0.065 0.000 0.700 46 A CB 1.216 20.256 19.000 0.065 0.000 1.296 46 A HN 2.010 nan 8.150 nan 0.000 0.405 47 G N -0.731 108.101 108.800 0.053 0.000 2.396 47 G HA2 0.358 4.318 3.960 -0.000 0.000 0.254 47 G HA3 0.358 4.318 3.960 -0.000 0.000 0.254 47 G C -0.684 174.242 174.900 0.044 0.000 1.248 47 G CA -0.313 44.816 45.100 0.048 0.000 1.033 47 G HN 2.009 nan 8.290 nan 0.000 0.502 48 L N 0.794 122.041 121.223 0.041 0.000 2.584 48 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 48 L C 1.955 178.843 176.870 0.030 0.000 1.195 48 L CA 0.830 55.690 54.840 0.033 0.000 0.920 48 L CB 1.039 43.116 42.059 0.030 0.000 1.173 48 L HN 0.745 nan 8.230 nan 0.000 0.489 49 V N 5.357 125.287 119.914 0.026 0.000 2.287 49 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 49 V C 2.165 178.259 176.094 0.000 0.000 1.053 49 V CA 2.200 64.512 62.300 0.021 0.000 1.027 49 V CB -1.395 30.443 31.823 0.026 0.000 0.646 49 V HN 1.068 nan 8.190 nan 0.000 0.447 50 G N -0.243 108.557 108.800 -0.001 0.000 2.446 50 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 50 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 50 G C 1.246 176.138 174.900 -0.013 0.000 1.168 50 G CA 1.151 46.243 45.100 -0.014 0.000 0.771 50 G HN 0.506 nan 8.290 nan 0.000 0.551 51 D N 1.031 121.447 120.400 0.027 0.000 2.097 51 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 51 D C 2.858 179.164 176.300 0.009 0.000 0.989 51 D CA 1.320 55.382 54.000 0.102 0.000 0.827 51 D CB -0.634 40.273 40.800 0.179 0.000 0.966 51 D HN 0.296 nan 8.370 nan 0.000 0.456 52 A N 0.876 123.685 122.820 -0.020 0.000 1.883 52 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 52 A C 2.154 179.637 177.584 -0.169 0.000 1.186 52 A CA 1.820 53.812 52.037 -0.075 0.000 0.624 52 A CB -0.748 18.240 19.000 -0.019 0.000 0.822 52 A HN 0.249 nan 8.150 nan 0.000 0.444 53 Q N -0.690 119.019 119.800 -0.151 0.000 2.079 53 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 53 Q C 2.195 178.032 176.000 -0.271 0.000 0.974 53 Q CA 1.526 57.198 55.803 -0.219 0.000 0.840 53 Q CB -0.388 28.271 28.738 -0.132 0.000 0.898 53 Q HN 0.480 nan 8.270 nan 0.000 0.430 54 V N 1.426 121.187 119.914 -0.254 0.000 2.252 54 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 54 V C 2.235 177.946 176.094 -0.637 0.000 1.056 54 V CA 1.771 63.824 62.300 -0.411 0.000 1.022 54 V CB -0.568 31.050 31.823 -0.342 0.000 0.641 54 V HN 0.375 nan 8.190 nan 0.000 0.445 55 L N -0.581 120.325 121.223 -0.528 0.000 2.127 55 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 55 L C 2.425 179.097 176.870 -0.331 0.000 1.089 55 L CA 1.049 55.594 54.840 -0.491 0.000 0.757 55 L CB -0.626 41.163 42.059 -0.449 0.000 0.899 55 L HN 0.225 nan 8.230 nan 0.000 0.434 56 V N -0.210 119.490 119.914 -0.357 0.000 2.407 56 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 56 V C 2.604 178.535 176.094 -0.272 0.000 1.055 56 V CA 1.667 63.733 62.300 -0.389 0.000 1.049 56 V CB -0.599 30.773 31.823 -0.752 0.000 0.662 56 V HN 0.432 nan 8.190 nan 0.000 0.455 57 R N -1.205 119.150 120.500 -0.243 0.000 2.075 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 57 R C 2.349 178.679 176.300 0.051 0.000 1.126 57 R CA 1.716 57.754 56.100 -0.103 0.000 0.963 57 R CB -0.464 29.785 30.300 -0.084 0.000 0.858 57 R HN 0.562 nan 8.270 nan 0.000 0.435 58 Y N 0.211 120.442 120.300 -0.115 0.000 2.114 58 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 58 Y C 2.683 178.525 175.900 -0.097 0.000 1.143 58 Y CA 0.249 58.293 58.100 -0.094 0.000 1.135 58 Y CB -0.112 38.286 38.460 -0.103 0.000 0.980 58 Y HN -0.020 nan 8.280 nan 0.000 0.499 59 M N 0.642 120.275 119.600 0.056 0.000 2.108 59 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 59 M C 1.884 178.171 176.300 -0.022 0.000 1.066 59 M CA 1.606 56.898 55.300 -0.015 0.000 1.107 59 M CB -1.081 31.484 32.600 -0.059 0.000 1.356 59 M HN 0.203 nan 8.290 nan 0.000 0.406 60 K N -0.059 120.321 120.400 -0.033 0.000 2.044 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 60 K C 2.119 178.714 176.600 -0.009 0.000 1.049 60 K CA 1.743 58.011 56.287 -0.030 0.000 0.927 60 K CB -0.328 32.146 32.500 -0.043 0.000 0.713 60 K HN 0.335 nan 8.250 nan 0.000 0.443 61 A N 1.441 124.266 122.820 0.008 0.000 1.858 61 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 61 A C 2.126 179.714 177.584 0.006 0.000 1.190 61 A CA 1.877 53.919 52.037 0.009 0.000 0.617 61 A CB -0.512 18.498 19.000 0.017 0.000 0.827 61 A HN 0.311 nan 8.150 nan 0.000 0.443 62 E N 0.365 120.567 120.200 0.003 0.000 2.106 62 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 62 E C 1.803 178.423 176.600 0.033 0.000 0.984 62 E CA 1.182 57.585 56.400 0.006 0.000 0.806 62 E CB -0.438 29.251 29.700 -0.019 0.000 0.750 62 E HN 0.571 nan 8.360 nan 0.000 0.458 63 L N 0.289 121.517 121.223 0.009 0.000 2.201 63 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 63 L C 2.598 179.509 176.870 0.069 0.000 1.105 63 L CA 1.506 56.358 54.840 0.020 0.000 0.775 63 L CB -0.473 41.574 42.059 -0.020 0.000 0.913 63 L HN 0.311 nan 8.230 nan 0.000 0.440 64 E N 0.750 120.974 120.200 0.040 0.000 2.047 64 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 64 E C 2.236 178.866 176.600 0.051 0.000 0.987 64 E CA 0.925 57.346 56.400 0.036 0.000 0.799 64 E CB 0.026 29.733 29.700 0.011 0.000 0.752 64 E HN 0.260 nan 8.360 nan 0.000 0.449 65 L N 0.481 121.734 121.223 0.049 0.000 2.046 65 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 65 L C 2.207 179.115 176.870 0.064 0.000 1.077 65 L CA 1.884 56.748 54.840 0.040 0.000 0.747 65 L CB -0.913 41.162 42.059 0.027 0.000 0.896 65 L HN 0.288 nan 8.230 nan 0.000 0.432 66 Y N 0.386 120.675 120.300 -0.018 0.000 2.181 66 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 66 Y C 2.924 178.820 175.900 -0.006 0.000 1.146 66 Y CA 2.310 60.401 58.100 -0.015 0.000 1.164 66 Y CB -0.205 38.246 38.460 -0.016 0.000 0.982 66 Y HN 0.252 nan 8.280 nan 0.000 0.515 67 R N 0.130 120.738 120.500 0.181 0.000 2.081 67 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 67 R C 2.089 178.395 176.300 0.010 0.000 1.131 67 R CA 1.855 58.022 56.100 0.111 0.000 0.960 67 R CB -0.470 29.898 30.300 0.113 0.000 0.856 67 R HN 0.466 nan 8.270 nan 0.000 0.436 68 L N 0.312 121.535 121.223 0.000 0.000 2.141 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 68 L C 2.453 179.288 176.870 -0.059 0.000 1.094 68 L CA 1.386 56.213 54.840 -0.021 0.000 0.763 68 L CB -0.309 41.742 42.059 -0.013 0.000 0.908 68 L HN 0.325 nan 8.230 nan 0.000 0.437 69 Q N -0.607 119.131 119.800 -0.104 0.000 2.187 69 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 69 Q C 2.031 177.914 176.000 -0.194 0.000 0.957 69 Q CA 0.920 56.636 55.803 -0.145 0.000 0.857 69 Q CB 0.175 28.805 28.738 -0.179 0.000 0.929 69 Q HN 0.233 nan 8.270 nan 0.000 0.453 70 R N -0.261 120.075 120.500 -0.273 0.000 2.308 70 R HA 0.200 4.540 4.340 -0.000 0.000 0.202 70 R C 0.079 176.311 176.300 -0.112 0.000 0.898 70 R CA 0.100 56.045 56.100 -0.258 0.000 1.046 70 R CB 0.409 30.434 30.300 -0.458 0.000 1.026 70 R HN 0.047 nan 8.270 nan 0.000 0.512 71 R N -1.075 119.383 120.500 -0.070 0.000 3.946 71 R HA -0.156 4.184 4.340 -0.000 0.000 0.329 71 R C -0.449 175.862 176.300 0.018 0.000 1.209 71 R CA 1.138 57.228 56.100 -0.016 0.000 0.909 71 R CB -2.299 27.992 30.300 -0.016 0.000 1.355 71 R HN 0.228 nan 8.270 nan 0.000 0.539 72 V N -2.997 116.938 119.914 0.036 0.000 3.078 72 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 72 V C -0.150 176.048 176.094 0.173 0.000 1.138 72 V CA -1.219 61.138 62.300 0.096 0.000 1.007 72 V CB 2.339 34.216 31.823 0.090 0.000 1.045 72 V HN 0.169 nan 8.190 nan 0.000 0.432 73 N N 2.331 121.142 118.700 0.184 0.000 2.508 73 N HA 0.392 5.132 4.740 -0.000 0.000 0.264 73 N C -0.073 175.561 175.510 0.206 0.000 1.216 73 N CA -0.216 52.956 53.050 0.205 0.000 0.943 73 N CB 0.793 39.408 38.487 0.212 0.000 1.113 73 N HN 0.926 nan 8.380 nan 0.000 0.447 74 M N 2.730 122.402 119.600 0.119 0.000 2.284 74 M HA 0.095 4.575 4.480 -0.000 0.000 0.351 74 M C -2.179 174.081 176.300 -0.067 0.000 1.443 74 M CA -0.968 54.231 55.300 -0.169 0.000 1.031 74 M CB 0.508 32.798 32.600 -0.517 0.000 1.893 74 M HN 0.325 nan 8.290 nan 0.000 0.456 75 P HA -0.040 nan 4.420 nan 0.000 0.267 75 P C 0.558 177.802 177.300 -0.092 0.000 1.200 75 P CA -0.298 62.781 63.100 -0.035 0.000 0.772 75 P CB 0.370 32.047 31.700 -0.039 0.000 0.855 76 I N 1.825 122.374 120.570 -0.035 0.000 2.179 76 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 76 I C 2.075 178.023 176.117 -0.282 0.000 1.088 76 I CA 1.708 62.984 61.300 -0.039 0.000 1.357 76 I CB -1.388 36.718 38.000 0.178 0.000 1.051 76 I HN 0.563 nan 8.210 nan 0.000 0.409 77 E N 0.963 120.972 120.200 -0.317 0.000 2.130 77 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 77 E C 2.292 178.625 176.600 -0.446 0.000 0.998 77 E CA 1.602 57.678 56.400 -0.541 0.000 0.806 77 E CB 0.047 29.622 29.700 -0.208 0.000 0.738 77 E HN 0.473 nan 8.360 nan 0.000 0.459 78 A N 0.246 122.893 122.820 -0.288 0.000 1.877 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 78 A C 2.409 179.819 177.584 -0.291 0.000 1.186 78 A CA 1.568 53.451 52.037 -0.257 0.000 0.620 78 A CB -0.754 18.097 19.000 -0.248 0.000 0.822 78 A HN 0.220 nan 8.150 nan 0.000 0.443 79 V N -0.083 119.653 119.914 -0.297 0.000 2.324 79 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 79 V C 3.008 178.941 176.094 -0.268 0.000 1.060 79 V CA 2.124 64.273 62.300 -0.253 0.000 1.042 79 V CB -1.293 30.419 31.823 -0.185 0.000 0.650 79 V HN 0.633 nan 8.190 nan 0.000 0.450 80 A N -0.226 122.345 122.820 -0.415 0.000 1.929 80 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 80 A C 2.384 179.792 177.584 -0.293 0.000 1.176 80 A CA 2.184 53.958 52.037 -0.438 0.000 0.628 80 A CB -0.838 17.580 19.000 -0.970 0.000 0.816 80 A HN 0.517 nan 8.150 nan 0.000 0.444 81 T N 0.195 114.577 114.554 -0.286 0.000 2.821 81 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 81 T C 1.801 176.422 174.700 -0.132 0.000 1.046 81 T CA 1.324 63.317 62.100 -0.178 0.000 1.139 81 T CB -0.315 68.458 68.868 -0.157 0.000 0.871 81 T HN 0.289 nan 8.240 nan 0.000 0.454 82 L N 1.115 122.249 121.223 -0.148 0.000 1.994 82 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 82 L C 2.184 178.998 176.870 -0.093 0.000 1.071 82 L CA 1.607 56.379 54.840 -0.113 0.000 0.745 82 L CB -0.844 41.135 42.059 -0.134 0.000 0.892 82 L HN 0.212 nan 8.230 nan 0.000 0.431 83 L N -1.283 119.873 121.223 -0.111 0.000 2.083 83 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 83 L C 2.690 179.518 176.870 -0.069 0.000 1.083 83 L CA 1.445 56.228 54.840 -0.094 0.000 0.752 83 L CB -0.611 41.385 42.059 -0.104 0.000 0.899 83 L HN 0.360 nan 8.230 nan 0.000 0.433 84 S N -0.055 115.601 115.700 -0.073 0.000 2.353 84 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 84 S C 1.829 176.410 174.600 -0.032 0.000 1.035 84 S CA 1.674 59.844 58.200 -0.049 0.000 1.025 84 S CB -0.201 62.964 63.200 -0.058 0.000 0.902 84 S HN 0.457 nan 8.310 nan 0.000 0.440 85 N N 0.992 119.671 118.700 -0.036 0.000 2.069 85 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 85 N C 1.834 177.346 175.510 0.002 0.000 1.031 85 N CA 1.383 54.421 53.050 -0.019 0.000 0.852 85 N CB -0.493 37.980 38.487 -0.024 0.000 1.018 85 N HN 0.467 nan 8.380 nan 0.000 0.423 86 M N 0.007 119.609 119.600 0.003 0.000 2.108 86 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 86 M C 1.643 178.007 176.300 0.106 0.000 1.066 86 M CA 1.359 56.686 55.300 0.046 0.000 1.107 86 M CB -0.203 32.405 32.600 0.014 0.000 1.356 86 M HN 0.052 nan 8.290 nan 0.000 0.406 87 L N -0.024 121.242 121.223 0.071 0.000 2.131 87 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 87 L C 2.161 179.072 176.870 0.067 0.000 1.087 87 L CA 1.484 56.400 54.840 0.127 0.000 0.767 87 L CB -1.180 40.919 42.059 0.066 0.000 0.917 87 L HN 0.393 nan 8.230 nan 0.000 0.441 88 N N -0.352 118.357 118.700 0.015 0.000 2.244 88 N HA -0.204 4.536 4.740 -0.000 0.000 0.183 88 N C 1.749 177.242 175.510 -0.029 0.000 1.016 88 N CA 0.916 53.949 53.050 -0.028 0.000 0.866 88 N CB 0.186 38.654 38.487 -0.033 0.000 0.980 88 N HN 0.465 nan 8.380 nan 0.000 0.430 89 Q N 0.040 119.846 119.800 0.011 0.000 2.152 89 Q HA -0.115 4.224 4.340 -0.000 0.000 0.206 89 Q C 1.393 177.403 176.000 0.017 0.000 0.985 89 Q CA 1.494 57.309 55.803 0.019 0.000 0.863 89 Q CB 0.135 28.896 28.738 0.039 0.000 0.904 89 Q HN 0.382 nan 8.270 nan 0.000 0.422 90 V N -1.666 118.261 119.914 0.023 0.000 2.933 90 V HA 0.154 4.274 4.120 -0.000 0.000 0.374 90 V C 1.138 177.203 176.094 -0.048 0.000 1.321 90 V CA -0.193 62.105 62.300 -0.003 0.000 1.290 90 V CB -0.105 31.706 31.823 -0.020 0.000 1.346 90 V HN 0.239 nan 8.190 nan 0.000 0.560 91 K N -0.193 120.133 120.400 -0.123 0.000 2.152 91 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 91 K C 1.497 177.954 176.600 -0.239 0.000 1.048 91 K CA 2.056 58.207 56.287 -0.227 0.000 0.933 91 K CB -0.624 31.643 32.500 -0.388 0.000 0.721 91 K HN 0.564 nan 8.250 nan 0.000 0.447 92 Y N 0.268 120.563 120.300 -0.007 0.000 2.546 92 Y HA 0.200 4.749 4.550 -0.000 0.000 0.287 92 Y C 1.083 176.967 175.900 -0.027 0.000 1.158 92 Y CA -0.017 58.075 58.100 -0.013 0.000 1.307 92 Y CB 0.398 38.852 38.460 -0.010 0.000 1.036 92 Y HN -0.019 nan 8.280 nan 0.000 0.532 93 M N 1.385 121.021 119.600 0.060 0.000 3.287 93 M HA 0.238 4.718 4.480 -0.000 0.000 0.336 93 M C -2.744 173.493 176.300 -0.104 0.000 1.573 93 M CA -1.456 53.837 55.300 -0.012 0.000 0.609 93 M CB 1.151 33.740 32.600 -0.018 0.000 1.421 93 M HN -0.171 nan 8.290 nan 0.000 0.476 94 P HA 0.153 nan 4.420 nan 0.000 0.276 94 P C -1.227 175.980 177.300 -0.154 0.000 1.252 94 P CA -0.122 62.921 63.100 -0.096 0.000 0.802 94 P CB 0.579 32.266 31.700 -0.021 0.000 1.035 95 Y N 0.386 120.677 120.300 -0.015 0.000 2.480 95 Y HA 0.152 4.702 4.550 -0.000 0.000 0.341 95 Y C 1.441 177.331 175.900 -0.017 0.000 1.031 95 Y CA -0.107 57.980 58.100 -0.022 0.000 1.295 95 Y CB 0.122 38.563 38.460 -0.033 0.000 1.162 95 Y HN 0.028 nan 8.280 nan 0.000 0.523 96 M N 6.560 126.223 119.600 0.105 0.000 3.422 96 M HA 0.284 4.764 4.480 -0.000 0.000 0.248 96 M C -0.734 175.608 176.300 0.070 0.000 1.433 96 M CA -0.259 55.080 55.300 0.066 0.000 1.592 96 M CB -0.948 31.675 32.600 0.038 0.000 1.078 96 M HN 0.464 nan 8.290 nan 0.000 0.578 97 V N -0.387 119.572 119.914 0.076 0.000 3.159 97 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 97 V C -1.289 174.833 176.094 0.047 0.000 1.190 97 V CA -0.906 61.428 62.300 0.057 0.000 1.037 97 V CB 2.576 34.425 31.823 0.044 0.000 1.060 97 V HN 0.618 nan 8.190 nan 0.000 0.437 98 Q N 1.572 121.399 119.800 0.045 0.000 2.321 98 Q HA 0.750 5.090 4.340 -0.000 0.000 0.270 98 Q C -1.583 174.445 176.000 0.046 0.000 1.032 98 Q CA -0.573 55.258 55.803 0.047 0.000 0.784 98 Q CB 2.417 31.189 28.738 0.057 0.000 1.264 98 Q HN 0.775 nan 8.270 nan 0.000 0.448 99 L N 3.057 124.306 121.223 0.043 0.000 2.342 99 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 99 L C -0.792 176.119 176.870 0.070 0.000 1.008 99 L CA -0.875 53.992 54.840 0.046 0.000 0.818 99 L CB 1.537 43.605 42.059 0.015 0.000 1.296 99 L HN 0.390 nan 8.230 nan 0.000 0.427 100 L N 3.041 124.313 121.223 0.082 0.000 2.313 100 L HA 0.600 4.939 4.340 -0.000 0.000 0.283 100 L C -0.800 176.139 176.870 0.114 0.000 1.013 100 L CA -0.792 54.109 54.840 0.102 0.000 0.816 100 L CB 2.177 44.291 42.059 0.093 0.000 1.236 100 L HN 0.275 nan 8.230 nan 0.000 0.419 101 V N 2.115 122.116 119.914 0.146 0.000 2.448 101 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 101 V C 0.284 176.508 176.094 0.217 0.000 1.025 101 V CA -0.420 61.971 62.300 0.151 0.000 0.859 101 V CB 1.693 33.575 31.823 0.098 0.000 0.988 101 V HN 0.887 nan 8.190 nan 0.000 0.431 102 G N 2.186 111.103 108.800 0.195 0.000 2.638 102 G HA2 0.833 4.792 3.960 -0.000 0.000 0.302 102 G HA3 0.833 4.792 3.960 -0.000 0.000 0.302 102 G C -0.481 174.546 174.900 0.211 0.000 1.365 102 G CA -0.103 45.119 45.100 0.203 0.000 0.987 102 G HN 1.160 nan 8.290 nan 0.000 0.495 103 G N -0.248 108.688 108.800 0.226 0.000 2.488 103 G HA2 0.515 4.475 3.960 -0.000 0.000 0.301 103 G HA3 0.515 4.475 3.960 -0.000 0.000 0.301 103 G C -1.778 173.246 174.900 0.208 0.000 1.339 103 G CA -0.705 44.533 45.100 0.230 0.000 0.803 103 G HN 0.637 nan 8.290 nan 0.000 0.482 104 I N 1.892 122.580 120.570 0.196 0.000 2.447 104 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 104 I C -0.442 175.715 176.117 0.068 0.000 1.023 104 I CA -0.551 60.804 61.300 0.092 0.000 1.083 104 I CB 1.378 39.375 38.000 -0.006 0.000 1.245 104 I HN 0.830 nan 8.210 nan 0.000 0.434 105 D N 3.168 123.635 120.400 0.110 0.000 3.305 105 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 105 D C 1.404 177.715 176.300 0.018 0.000 1.187 105 D CA 0.456 54.495 54.000 0.065 0.000 1.276 105 D CB -0.388 40.488 40.800 0.127 0.000 0.924 105 D HN 0.441 nan 8.370 nan 0.000 0.189 106 T N -2.439 112.157 114.554 0.070 0.000 3.085 106 T HA 0.472 4.822 4.350 -0.000 0.000 0.263 106 T C 0.730 175.436 174.700 0.009 0.000 1.127 106 T CA 0.416 62.536 62.100 0.034 0.000 1.103 106 T CB -0.318 68.583 68.868 0.055 0.000 0.921 106 T HN 0.607 nan 8.240 nan 0.000 0.510 107 A N 0.952 123.769 122.820 -0.004 0.000 2.588 107 A HA 0.761 5.080 4.320 -0.000 0.000 0.290 107 A C -3.240 174.129 177.584 -0.358 0.000 1.136 107 A CA -1.981 49.954 52.037 -0.170 0.000 0.681 107 A CB 0.795 19.673 19.000 -0.203 0.000 1.282 107 A HN 0.084 nan 8.150 nan 0.000 0.421 108 P HA 0.535 nan 4.420 nan 0.000 0.278 108 P C -1.175 175.767 177.300 -0.596 0.000 1.238 108 P CA 0.229 63.149 63.100 -0.299 0.000 0.794 108 P CB 0.526 32.143 31.700 -0.138 0.000 0.955 109 H N -0.555 118.543 119.070 0.046 0.000 2.996 109 H HA 0.448 5.004 4.556 -0.000 0.000 0.368 109 H C -1.256 174.079 175.328 0.011 0.000 1.185 109 H CA -0.662 55.385 56.048 -0.002 0.000 1.160 109 H CB 1.700 31.527 29.762 0.107 0.000 1.820 109 H HN 0.058 nan 8.280 nan 0.000 0.547 110 V N 3.342 123.256 119.914 0.001 0.000 2.577 110 V HA 0.353 4.472 4.120 -0.000 0.000 0.303 110 V C -0.883 175.121 176.094 -0.150 0.000 1.042 110 V CA -0.592 61.722 62.300 0.023 0.000 0.872 110 V CB 1.552 33.383 31.823 0.012 0.000 0.998 110 V HN 0.480 nan 8.190 nan 0.000 0.423 111 F N 2.052 122.034 119.950 0.054 0.000 2.522 111 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 111 F C 0.461 176.279 175.800 0.029 0.000 1.077 111 F CA -0.424 57.594 58.000 0.030 0.000 0.944 111 F CB 2.303 41.310 39.000 0.011 0.000 1.175 111 F HN 0.411 nan 8.300 nan 0.000 0.468 112 S N 3.489 119.311 115.700 0.204 0.000 2.502 112 S HA 0.828 5.298 4.470 -0.000 0.000 0.304 112 S C -1.046 173.626 174.600 0.119 0.000 1.097 112 S CA -0.398 57.882 58.200 0.133 0.000 1.045 112 S CB 0.376 63.636 63.200 0.099 0.000 1.019 112 S HN 0.488 nan 8.310 nan 0.000 0.481 113 I N 3.901 124.523 120.570 0.086 0.000 2.582 113 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 113 I C -0.791 175.350 176.117 0.040 0.000 1.066 113 I CA -0.851 60.482 61.300 0.055 0.000 1.053 113 I CB 2.285 40.303 38.000 0.030 0.000 1.241 113 I HN 0.668 nan 8.210 nan 0.000 0.421 114 D N 4.570 124.988 120.400 0.031 0.000 2.494 114 D HA 0.475 5.115 4.640 -0.000 0.000 0.259 114 D C 0.625 176.940 176.300 0.025 0.000 1.109 114 D CA -0.772 53.245 54.000 0.028 0.000 1.040 114 D CB 1.222 42.035 40.800 0.021 0.000 1.175 114 D HN 0.485 nan 8.370 nan 0.000 0.584 115 A N -0.967 121.870 122.820 0.028 0.000 2.235 115 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 115 A C 1.478 179.072 177.584 0.017 0.000 1.172 115 A CA 0.864 52.925 52.037 0.040 0.000 0.786 115 A CB -0.926 18.101 19.000 0.045 0.000 0.804 115 A HN 0.616 nan 8.150 nan 0.000 0.479 116 A N -2.208 120.609 122.820 -0.005 0.000 2.390 116 A HA 0.477 4.797 4.320 -0.000 0.000 0.232 116 A C 1.576 179.143 177.584 -0.029 0.000 1.233 116 A CA 0.959 52.972 52.037 -0.039 0.000 0.907 116 A CB -0.316 18.651 19.000 -0.054 0.000 0.967 116 A HN 1.676 nan 8.150 nan 0.000 0.512 117 G N -1.111 107.685 108.800 -0.007 0.000 2.175 117 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.244 117 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.244 117 G C 0.763 175.659 174.900 -0.007 0.000 0.982 117 G CA 0.121 45.215 45.100 -0.010 0.000 0.641 117 G HN 1.472 nan 8.290 nan 0.000 0.527 118 G N 0.255 109.054 108.800 -0.001 0.000 2.254 118 G HA2 0.481 4.441 3.960 -0.000 0.000 0.253 118 G HA3 0.481 4.441 3.960 -0.000 0.000 0.253 118 G C 0.211 175.127 174.900 0.027 0.000 1.246 118 G CA 1.258 46.364 45.100 0.009 0.000 0.946 118 G HN 1.325 nan 8.290 nan 0.000 0.474 119 S N 1.251 116.975 115.700 0.040 0.000 2.502 119 S HA 0.678 5.148 4.470 -0.000 0.000 0.304 119 S C -0.629 174.049 174.600 0.131 0.000 1.097 119 S CA -0.640 57.613 58.200 0.087 0.000 1.045 119 S CB 1.584 64.820 63.200 0.059 0.000 1.019 119 S HN 0.595 nan 8.310 nan 0.000 0.481 120 V N 4.324 124.334 119.914 0.160 0.000 2.686 120 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 120 V C -0.148 175.973 176.094 0.044 0.000 1.065 120 V CA -0.881 61.483 62.300 0.107 0.000 0.894 120 V CB 1.778 33.622 31.823 0.035 0.000 1.004 120 V HN 0.952 nan 8.190 nan 0.000 0.424 121 E N 2.808 122.932 120.200 -0.126 0.000 2.343 121 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 121 E C -1.220 175.213 176.600 -0.279 0.000 1.047 121 E CA -0.195 55.892 56.400 -0.521 0.000 0.874 121 E CB 1.124 30.383 29.700 -0.735 0.000 1.033 121 E HN 0.755 nan 8.360 nan 0.000 0.409 122 D N 2.045 122.280 120.400 -0.275 0.000 2.599 122 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 122 D C 0.873 177.050 176.300 -0.206 0.000 1.232 122 D CA -0.514 53.358 54.000 -0.213 0.000 0.819 122 D CB 1.209 41.896 40.800 -0.188 0.000 1.401 122 D HN 0.531 nan 8.370 nan 0.000 0.429 123 I N -0.863 119.565 120.570 -0.237 0.000 2.546 123 I HA 0.072 4.242 4.170 -0.000 0.000 0.255 123 I C 0.106 176.132 176.117 -0.152 0.000 1.163 123 I CA 0.727 61.928 61.300 -0.166 0.000 1.457 123 I CB -0.232 37.704 38.000 -0.107 0.000 1.092 123 I HN 0.281 nan 8.210 nan 0.000 0.434 124 Y N 0.010 120.162 120.300 -0.247 0.000 2.609 124 Y HA 0.877 5.427 4.550 -0.000 0.000 0.336 124 Y C -0.948 174.852 175.900 -0.167 0.000 1.129 124 Y CA -1.432 56.512 58.100 -0.260 0.000 1.040 124 Y CB 0.677 38.863 38.460 -0.456 0.000 1.310 124 Y HN 0.072 nan 8.280 nan 0.000 0.460 125 A N 1.038 123.896 122.820 0.064 0.000 2.612 125 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 125 A C -1.415 176.091 177.584 -0.129 0.000 1.075 125 A CA -0.199 51.849 52.037 0.019 0.000 0.680 125 A CB 1.577 20.625 19.000 0.081 0.000 1.279 125 A HN 1.256 nan 8.150 nan 0.000 0.411 126 S N -0.838 114.747 115.700 -0.192 0.000 2.618 126 S HA 0.928 5.398 4.470 -0.000 0.000 0.277 126 S C -0.537 174.129 174.600 0.110 0.000 1.138 126 S CA 0.382 58.510 58.200 -0.120 0.000 0.844 126 S CB 1.795 64.803 63.200 -0.320 0.000 1.127 126 S HN 2.168 nan 8.310 nan 0.000 0.474 127 T N -0.625 113.980 114.554 0.085 0.000 2.843 127 T HA 0.851 5.201 4.350 -0.000 0.000 0.302 127 T C 0.229 174.982 174.700 0.090 0.000 1.232 127 T CA 0.025 62.190 62.100 0.107 0.000 1.009 127 T CB 0.628 69.549 68.868 0.089 0.000 1.254 127 T HN 2.166 nan 8.240 nan 0.000 0.504 128 G N 0.701 109.552 108.800 0.086 0.000 2.712 128 G HA2 0.045 4.005 3.960 -0.000 0.000 0.683 128 G HA3 0.045 4.005 3.960 -0.000 0.000 0.683 128 G C 0.693 175.646 174.900 0.089 0.000 1.320 128 G CA 0.444 45.593 45.100 0.082 0.000 0.847 128 G HN 2.023 nan 8.290 nan 0.000 0.553 129 S N -1.060 114.695 115.700 0.092 0.000 2.447 129 S HA 0.131 4.601 4.470 -0.000 0.000 0.233 129 S C 2.260 176.957 174.600 0.162 0.000 1.006 129 S CA 1.812 60.075 58.200 0.105 0.000 0.957 129 S CB 0.002 63.266 63.200 0.106 0.000 0.773 129 S HN 2.106 nan 8.310 nan 0.000 0.507 130 G N 1.448 110.362 108.800 0.189 0.000 2.985 130 G HA2 0.101 4.061 3.960 -0.000 0.000 0.209 130 G HA3 0.101 4.061 3.960 -0.000 0.000 0.209 130 G C 1.423 176.480 174.900 0.262 0.000 1.165 130 G CA 0.442 45.734 45.100 0.321 0.000 0.776 130 G HN 0.678 nan 8.290 nan 0.000 0.541 131 S N 1.435 117.222 115.700 0.145 0.000 2.402 131 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 131 S C 0.068 174.779 174.600 0.184 0.000 1.021 131 S CA 0.885 59.179 58.200 0.157 0.000 0.974 131 S CB -0.851 62.473 63.200 0.206 0.000 0.800 131 S HN 0.249 nan 8.310 nan 0.000 0.484 132 P HA 0.019 nan 4.420 nan 0.000 0.217 132 P C 0.893 178.107 177.300 -0.142 0.000 1.150 132 P CA 0.910 63.926 63.100 -0.140 0.000 0.832 132 P CB -0.216 31.225 31.700 -0.433 0.000 0.787 133 F N -0.979 119.028 119.950 0.094 0.000 2.146 133 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 133 F C 2.376 178.202 175.800 0.044 0.000 1.096 133 F CA 0.942 58.977 58.000 0.058 0.000 1.275 133 F CB -1.840 37.182 39.000 0.035 0.000 1.008 133 F HN -0.274 nan 8.300 nan 0.000 0.480 134 V N -0.895 119.133 119.914 0.191 0.000 2.287 134 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 134 V C 2.119 178.202 176.094 -0.018 0.000 1.053 134 V CA 1.876 64.198 62.300 0.036 0.000 1.027 134 V CB -0.907 30.883 31.823 -0.055 0.000 0.646 134 V HN 0.271 nan 8.190 nan 0.000 0.447 135 Y N 1.307 121.616 120.300 0.014 0.000 2.256 135 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 135 Y C 2.425 178.336 175.900 0.017 0.000 1.155 135 Y CA 1.518 59.632 58.100 0.024 0.000 1.203 135 Y CB -0.989 37.491 38.460 0.033 0.000 0.980 135 Y HN 0.276 nan 8.280 nan 0.000 0.530 136 G N -0.758 108.139 108.800 0.161 0.000 2.433 136 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 136 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 136 G C 1.820 176.762 174.900 0.071 0.000 1.186 136 G CA 1.343 46.509 45.100 0.111 0.000 0.779 136 G HN 0.261 nan 8.290 nan 0.000 0.543 137 V N 1.149 121.092 119.914 0.048 0.000 2.287 137 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 137 V C 2.945 179.021 176.094 -0.030 0.000 1.053 137 V CA 1.618 63.925 62.300 0.011 0.000 1.027 137 V CB -0.556 31.266 31.823 -0.002 0.000 0.646 137 V HN 0.331 nan 8.190 nan 0.000 0.447 138 L N -0.595 120.562 121.223 -0.110 0.000 2.046 138 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 138 L C 2.775 179.587 176.870 -0.096 0.000 1.077 138 L CA 1.422 56.105 54.840 -0.263 0.000 0.747 138 L CB -0.734 40.874 42.059 -0.751 0.000 0.896 138 L HN 0.326 nan 8.230 nan 0.000 0.432 139 E N -0.297 119.927 120.200 0.040 0.000 2.130 139 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 139 E C 2.364 179.031 176.600 0.112 0.000 0.998 139 E CA 1.721 58.211 56.400 0.150 0.000 0.806 139 E CB -0.093 29.701 29.700 0.157 0.000 0.738 139 E HN 0.330 nan 8.360 nan 0.000 0.459 140 S N -0.465 115.277 115.700 0.069 0.000 2.425 140 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 140 S C 1.645 176.272 174.600 0.046 0.000 1.024 140 S CA 0.754 58.987 58.200 0.055 0.000 0.951 140 S CB 0.214 63.438 63.200 0.041 0.000 0.796 140 S HN 0.199 nan 8.310 nan 0.000 0.498 141 Q N -1.241 118.581 119.800 0.036 0.000 2.280 141 Q HA 0.226 4.566 4.340 -0.000 0.000 0.244 141 Q C -0.446 175.568 176.000 0.023 0.000 0.847 141 Q CA -0.304 55.510 55.803 0.018 0.000 0.945 141 Q CB 0.427 29.164 28.738 -0.002 0.000 1.115 141 Q HN 0.661 nan 8.270 nan 0.000 0.513 142 Y N 1.426 121.676 120.300 -0.085 0.000 2.497 142 Y HA 0.194 4.744 4.550 -0.000 0.000 0.334 142 Y C -0.417 175.476 175.900 -0.011 0.000 1.199 142 Y CA 0.291 58.337 58.100 -0.090 0.000 1.425 142 Y CB 0.976 39.319 38.460 -0.196 0.000 1.291 142 Y HN -0.209 nan 8.280 nan 0.000 0.562 143 S N 3.989 119.230 115.700 -0.765 0.000 2.541 143 S HA 0.252 4.722 4.470 -0.000 0.000 0.280 143 S C 0.444 174.492 174.600 -0.921 0.000 1.112 143 S CA -0.687 57.132 58.200 -0.635 0.000 0.925 143 S CB 1.509 64.537 63.200 -0.285 0.000 1.067 143 S HN 0.931 nan 8.310 nan 0.000 0.479 144 E N 2.272 122.162 120.200 -0.518 0.000 2.118 144 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 144 E C 1.054 177.546 176.600 -0.178 0.000 0.992 144 E CA 1.178 57.436 56.400 -0.237 0.000 0.804 144 E CB 0.098 29.784 29.700 -0.023 0.000 0.741 144 E HN 0.546 nan 8.360 nan 0.000 0.458 145 K N -0.068 120.233 120.400 -0.165 0.000 2.525 145 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 145 K C 0.438 176.969 176.600 -0.115 0.000 1.029 145 K CA 0.016 56.239 56.287 -0.107 0.000 1.029 145 K CB 0.059 32.511 32.500 -0.080 0.000 0.814 145 K HN 0.198 nan 8.250 nan 0.000 0.503 146 M N 1.802 121.299 119.600 -0.171 0.000 2.252 146 M HA -0.057 4.423 4.480 -0.000 0.000 0.321 146 M C 0.979 177.228 176.300 -0.085 0.000 1.070 146 M CA 0.553 55.771 55.300 -0.136 0.000 1.143 146 M CB 0.301 32.796 32.600 -0.175 0.000 1.498 146 M HN 0.115 nan 8.290 nan 0.000 0.445 147 T N -1.010 113.506 114.554 -0.063 0.000 2.847 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.279 147 T C 1.067 175.744 174.700 -0.037 0.000 0.984 147 T CA -1.141 60.933 62.100 -0.043 0.000 0.988 147 T CB 0.914 69.760 68.868 -0.036 0.000 1.040 147 T HN 0.425 nan 8.240 nan 0.000 0.528 148 V N 1.465 121.363 119.914 -0.027 0.000 2.392 148 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 148 V C 2.279 178.357 176.094 -0.026 0.000 1.059 148 V CA 2.251 64.537 62.300 -0.023 0.000 1.051 148 V CB -1.041 30.770 31.823 -0.020 0.000 0.658 148 V HN 0.881 nan 8.190 nan 0.000 0.455 149 D N -0.329 120.055 120.400 -0.027 0.000 2.117 149 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 149 D C 2.229 178.511 176.300 -0.029 0.000 0.982 149 D CA 1.137 55.121 54.000 -0.026 0.000 0.828 149 D CB -0.153 40.633 40.800 -0.024 0.000 0.967 149 D HN 0.520 nan 8.370 nan 0.000 0.464 150 E N 0.246 120.425 120.200 -0.034 0.000 2.077 150 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 150 E C 2.279 178.856 176.600 -0.039 0.000 0.989 150 E CA 1.046 57.422 56.400 -0.040 0.000 0.800 150 E CB -0.257 29.412 29.700 -0.052 0.000 0.746 150 E HN 0.325 nan 8.360 nan 0.000 0.452 151 G N 0.954 109.733 108.800 -0.035 0.000 2.418 151 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 151 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 151 G C 1.755 176.644 174.900 -0.018 0.000 1.158 151 G CA 0.801 45.890 45.100 -0.019 0.000 0.771 151 G HN 0.123 nan 8.290 nan 0.000 0.545 152 V N 1.377 121.276 119.914 -0.025 0.000 2.287 152 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 152 V C 2.601 178.678 176.094 -0.028 0.000 1.053 152 V CA 2.219 64.502 62.300 -0.029 0.000 1.027 152 V CB -0.418 31.386 31.823 -0.032 0.000 0.646 152 V HN 0.279 nan 8.190 nan 0.000 0.447 153 D N -0.224 120.159 120.400 -0.027 0.000 2.117 153 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 153 D C 1.996 178.280 176.300 -0.027 0.000 0.987 153 D CA 1.256 55.241 54.000 -0.026 0.000 0.829 153 D CB -0.338 40.447 40.800 -0.026 0.000 0.961 153 D HN 0.351 nan 8.370 nan 0.000 0.460 154 L N 1.103 122.309 121.223 -0.028 0.000 1.989 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 154 L C 2.459 179.307 176.870 -0.036 0.000 1.071 154 L CA 1.629 56.451 54.840 -0.029 0.000 0.749 154 L CB -0.735 41.311 42.059 -0.021 0.000 0.890 154 L HN 0.070 nan 8.230 nan 0.000 0.431 155 V N -2.569 117.324 119.914 -0.036 0.000 2.427 155 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 155 V C 2.444 178.517 176.094 -0.036 0.000 1.051 155 V CA 1.879 64.152 62.300 -0.044 0.000 1.048 155 V CB -1.020 30.778 31.823 -0.042 0.000 0.666 155 V HN 0.461 nan 8.190 nan 0.000 0.456 156 I N 0.244 120.796 120.570 -0.031 0.000 2.208 156 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 156 I C 3.107 179.209 176.117 -0.024 0.000 1.097 156 I CA 1.990 63.274 61.300 -0.027 0.000 1.363 156 I CB -0.384 37.600 38.000 -0.025 0.000 1.051 156 I HN 0.237 nan 8.210 nan 0.000 0.413 157 R N 0.617 121.102 120.500 -0.025 0.000 2.066 157 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 157 R C 2.488 178.777 176.300 -0.018 0.000 1.131 157 R CA 1.440 57.528 56.100 -0.021 0.000 0.955 157 R CB -0.551 29.737 30.300 -0.020 0.000 0.851 157 R HN 0.358 nan 8.270 nan 0.000 0.432 158 A N 1.618 124.423 122.820 -0.025 0.000 1.865 158 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 158 A C 2.187 179.770 177.584 -0.001 0.000 1.191 158 A CA 1.440 53.466 52.037 -0.019 0.000 0.623 158 A CB -0.611 18.355 19.000 -0.058 0.000 0.826 158 A HN 0.197 nan 8.150 nan 0.000 0.444 159 I N -0.149 120.414 120.570 -0.012 0.000 2.394 159 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 159 I C 2.553 178.663 176.117 -0.011 0.000 1.136 159 I CA 1.319 62.617 61.300 -0.004 0.000 1.425 159 I CB -0.297 37.697 38.000 -0.010 0.000 1.079 159 I HN 0.245 nan 8.210 nan 0.000 0.425 160 S N 0.935 116.624 115.700 -0.019 0.000 2.368 160 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 160 S C 2.295 176.869 174.600 -0.043 0.000 1.030 160 S CA 1.270 59.454 58.200 -0.028 0.000 0.999 160 S CB -0.308 62.877 63.200 -0.025 0.000 0.844 160 S HN 0.542 nan 8.310 nan 0.000 0.459 161 A N 1.907 124.707 122.820 -0.034 0.000 1.858 161 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 161 A C 2.410 179.923 177.584 -0.119 0.000 1.190 161 A CA 1.817 53.824 52.037 -0.051 0.000 0.617 161 A CB -1.299 17.705 19.000 0.008 0.000 0.827 161 A HN 0.520 nan 8.150 nan 0.000 0.443 162 A N -0.236 122.563 122.820 -0.035 0.000 1.917 162 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 162 A C 2.112 179.609 177.584 -0.145 0.000 1.182 162 A CA 2.081 54.097 52.037 -0.035 0.000 0.633 162 A CB -0.514 18.558 19.000 0.119 0.000 0.819 162 A HN 0.566 nan 8.150 nan 0.000 0.448 163 K N -0.785 119.565 120.400 -0.083 0.000 2.097 163 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 163 K C 2.208 178.736 176.600 -0.119 0.000 1.049 163 K CA 1.301 57.543 56.287 -0.074 0.000 0.933 163 K CB -0.106 32.369 32.500 -0.042 0.000 0.717 163 K HN 0.425 nan 8.250 nan 0.000 0.442 164 Q N 0.037 119.745 119.800 -0.153 0.000 2.291 164 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 164 Q C 1.331 177.196 176.000 -0.225 0.000 0.970 164 Q CA 1.111 56.821 55.803 -0.155 0.000 0.876 164 Q CB 0.360 29.019 28.738 -0.132 0.000 0.935 164 Q HN 0.215 nan 8.270 nan 0.000 0.455 165 R N -0.286 119.972 120.500 -0.404 0.000 2.531 165 R HA 0.157 4.497 4.340 -0.000 0.000 0.316 165 R C -0.437 175.591 176.300 -0.454 0.000 0.955 165 R CA -0.009 55.764 56.100 -0.545 0.000 1.120 165 R CB 0.802 30.469 30.300 -1.054 0.000 1.361 165 R HN 0.026 nan 8.270 nan 0.000 0.534 166 D N 0.517 120.748 120.400 -0.282 0.000 2.425 166 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 166 D C 0.935 177.231 176.300 -0.008 0.000 1.080 166 D CA -0.207 53.781 54.000 -0.020 0.000 0.836 166 D CB 1.568 42.435 40.800 0.111 0.000 1.125 166 D HN -0.041 nan 8.370 nan 0.000 0.525 167 S N 2.402 118.113 115.700 0.018 0.000 2.481 167 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 167 S C 1.712 176.333 174.600 0.036 0.000 0.996 167 S CA 0.535 58.746 58.200 0.018 0.000 0.942 167 S CB 0.031 63.245 63.200 0.022 0.000 0.768 167 S HN 0.404 nan 8.310 nan 0.000 0.520 168 A N 0.633 123.485 122.820 0.053 0.000 2.238 168 A HA 0.476 4.796 4.320 -0.000 0.000 0.208 168 A C 0.919 178.536 177.584 0.055 0.000 1.177 168 A CA -0.102 51.970 52.037 0.059 0.000 0.804 168 A CB -0.098 18.944 19.000 0.070 0.000 0.823 168 A HN 0.422 nan 8.150 nan 0.000 0.482 169 S N -1.049 114.678 115.700 0.045 0.000 2.503 169 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 169 S C 0.032 174.643 174.600 0.018 0.000 1.087 169 S CA 0.012 58.234 58.200 0.037 0.000 1.042 169 S CB 1.801 65.027 63.200 0.043 0.000 1.043 169 S HN 1.010 nan 8.310 nan 0.000 0.489 170 G N 0.100 108.911 108.800 0.018 0.000 2.356 170 G HA2 0.634 4.594 3.960 -0.000 0.000 0.294 170 G HA3 0.634 4.594 3.960 -0.000 0.000 0.294 170 G C -0.356 174.551 174.900 0.012 0.000 1.423 170 G CA 0.334 45.440 45.100 0.010 0.000 0.806 170 G HN 1.411 nan 8.290 nan 0.000 0.527 171 G N -1.091 107.713 108.800 0.007 0.000 2.660 171 G HA2 0.347 4.307 3.960 -0.000 0.000 0.247 171 G HA3 0.347 4.307 3.960 -0.000 0.000 0.247 171 G C 0.009 174.908 174.900 -0.001 0.000 1.328 171 G CA 0.375 45.480 45.100 0.007 0.000 0.884 171 G HN 1.984 nan 8.290 nan 0.000 0.531 172 M N 0.245 119.843 119.600 -0.003 0.000 2.245 172 M HA 0.575 5.055 4.480 -0.000 0.000 0.344 172 M C 0.648 176.939 176.300 -0.014 0.000 1.170 172 M CA -0.214 55.080 55.300 -0.010 0.000 1.135 172 M CB 0.094 32.687 32.600 -0.011 0.000 1.574 172 M HN 0.434 nan 8.290 nan 0.000 0.452 173 I N 4.055 124.615 120.570 -0.018 0.000 2.395 173 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 173 I C -0.476 175.624 176.117 -0.029 0.000 1.023 173 I CA -0.403 60.884 61.300 -0.022 0.000 1.350 173 I CB 0.722 38.709 38.000 -0.022 0.000 1.409 173 I HN 0.556 nan 8.210 nan 0.000 0.507 174 D N 5.568 125.947 120.400 -0.035 0.000 2.192 174 D HA 0.554 5.194 4.640 -0.000 0.000 0.246 174 D C -0.705 175.567 176.300 -0.047 0.000 1.042 174 D CA -0.104 53.870 54.000 -0.044 0.000 0.847 174 D CB 2.283 43.048 40.800 -0.058 0.000 1.186 174 D HN 0.040 nan 8.370 nan 0.000 0.461 175 V N 0.703 120.584 119.914 -0.055 0.000 2.789 175 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 175 V C -0.382 175.644 176.094 -0.113 0.000 1.073 175 V CA -0.927 61.330 62.300 -0.072 0.000 0.921 175 V CB 1.833 33.619 31.823 -0.062 0.000 1.009 175 V HN 0.692 nan 8.190 nan 0.000 0.426 176 A N 3.275 125.991 122.820 -0.173 0.000 2.401 176 A HA 0.947 5.267 4.320 -0.000 0.000 0.310 176 A C -1.188 176.220 177.584 -0.294 0.000 1.075 176 A CA -0.642 51.184 52.037 -0.351 0.000 0.746 176 A CB 2.029 20.606 19.000 -0.705 0.000 1.277 176 A HN 0.756 nan 8.150 nan 0.000 0.425 177 V N 2.679 122.418 119.914 -0.292 0.000 2.487 177 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 177 V C -0.618 175.381 176.094 -0.158 0.000 1.028 177 V CA -0.152 62.050 62.300 -0.164 0.000 0.860 177 V CB 1.396 33.163 31.823 -0.094 0.000 0.991 177 V HN 0.719 nan 8.190 nan 0.000 0.427 178 I N 4.902 125.429 120.570 -0.072 0.000 2.382 178 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 178 I C 0.186 176.351 176.117 0.079 0.000 1.002 178 I CA -0.112 61.207 61.300 0.033 0.000 1.135 178 I CB 1.942 40.007 38.000 0.109 0.000 1.288 178 I HN 0.783 nan 8.210 nan 0.000 0.448 179 T N 1.304 115.930 114.554 0.120 0.000 2.906 179 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 179 T C 0.606 175.393 174.700 0.144 0.000 1.075 179 T CA -0.833 61.322 62.100 0.092 0.000 1.005 179 T CB 2.540 71.440 68.868 0.052 0.000 1.136 179 T HN 0.485 nan 8.240 nan 0.000 0.498 180 R N 1.049 121.565 120.500 0.028 0.000 2.073 180 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 180 R C 2.335 178.684 176.300 0.082 0.000 1.134 180 R CA 1.941 58.008 56.100 -0.055 0.000 0.952 180 R CB -0.536 29.698 30.300 -0.111 0.000 0.850 180 R HN 0.784 nan 8.270 nan 0.000 0.433 181 K N -0.183 120.256 120.400 0.065 0.000 1.987 181 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 181 K C 0.484 177.152 176.600 0.114 0.000 1.051 181 K CA 2.155 58.486 56.287 0.073 0.000 0.942 181 K CB -0.129 32.397 32.500 0.043 0.000 0.722 181 K HN 0.225 nan 8.250 nan 0.000 0.444 182 D N -0.339 120.129 120.400 0.113 0.000 2.363 182 D HA 0.137 4.777 4.640 -0.000 0.000 0.214 182 D C 0.795 177.174 176.300 0.131 0.000 1.093 182 D CA 0.705 54.767 54.000 0.102 0.000 0.837 182 D CB 0.725 41.561 40.800 0.059 0.000 0.948 182 D HN 0.527 nan 8.370 nan 0.000 0.507 183 G N 1.584 110.530 108.800 0.242 0.000 2.601 183 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G C -0.396 174.609 174.900 0.174 0.000 1.289 183 G CA -0.407 44.822 45.100 0.214 0.000 0.920 183 G HN 0.326 nan 8.290 nan 0.000 0.571 184 Y N 0.576 120.872 120.300 -0.008 0.000 2.531 184 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 184 Y C 0.409 176.308 175.900 -0.002 0.000 1.024 184 Y CA -0.237 57.868 58.100 0.009 0.000 1.306 184 Y CB 0.533 38.983 38.460 -0.016 0.000 1.149 184 Y HN 0.496 nan 8.280 nan 0.000 0.527 185 V N 7.204 127.052 119.914 -0.110 0.000 2.407 185 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 185 V C -0.352 175.642 176.094 -0.167 0.000 1.018 185 V CA -1.052 61.222 62.300 -0.043 0.000 0.842 185 V CB 1.487 33.294 31.823 -0.027 0.000 0.996 185 V HN 0.629 nan 8.190 nan 0.000 0.426 186 Q N 4.556 124.334 119.800 -0.037 0.000 2.323 186 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 186 Q C -0.495 175.482 176.000 -0.040 0.000 1.022 186 Q CA -0.325 55.449 55.803 -0.049 0.000 0.919 186 Q CB 0.850 29.642 28.738 0.090 0.000 1.220 186 Q HN 0.646 nan 8.270 nan 0.000 0.427 187 L N 6.169 127.353 121.223 -0.065 0.000 2.514 187 L HA 0.075 4.415 4.340 -0.000 0.000 0.280 187 L C -1.895 174.959 176.870 -0.027 0.000 1.223 187 L CA -1.400 53.414 54.840 -0.043 0.000 0.864 187 L CB -0.294 41.737 42.059 -0.048 0.000 1.118 187 L HN 0.424 nan 8.230 nan 0.000 0.494 188 P HA 0.121 nan 4.420 nan 0.000 0.274 188 P C 0.497 177.788 177.300 -0.016 0.000 1.231 188 P CA -0.389 62.704 63.100 -0.013 0.000 0.790 188 P CB 0.659 32.354 31.700 -0.009 0.000 0.951 189 T N 0.687 115.233 114.554 -0.014 0.000 2.708 189 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 189 T C 1.189 175.882 174.700 -0.013 0.000 1.037 189 T CA 2.243 64.335 62.100 -0.014 0.000 1.146 189 T CB -0.996 67.865 68.868 -0.012 0.000 0.865 189 T HN 0.687 nan 8.240 nan 0.000 0.435 190 D N 0.820 121.214 120.400 -0.011 0.000 2.218 190 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 190 D C 2.043 178.337 176.300 -0.011 0.000 0.976 190 D CA 0.976 54.970 54.000 -0.010 0.000 0.853 190 D CB -0.408 40.387 40.800 -0.007 0.000 0.939 190 D HN 0.422 nan 8.370 nan 0.000 0.481 191 Q N 0.024 119.816 119.800 -0.013 0.000 2.079 191 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 191 Q C 2.200 178.189 176.000 -0.017 0.000 0.974 191 Q CA 1.064 56.858 55.803 -0.015 0.000 0.840 191 Q CB -0.069 28.660 28.738 -0.016 0.000 0.898 191 Q HN 0.438 nan 8.270 nan 0.000 0.430 192 I N 0.739 121.298 120.570 -0.019 0.000 2.142 192 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 192 I C 2.191 178.298 176.117 -0.018 0.000 1.078 192 I CA 1.466 62.754 61.300 -0.021 0.000 1.343 192 I CB -0.243 37.742 38.000 -0.024 0.000 1.046 192 I HN 0.275 nan 8.210 nan 0.000 0.405 193 E N 0.210 120.401 120.200 -0.015 0.000 2.085 193 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 193 E C 2.267 178.860 176.600 -0.013 0.000 0.994 193 E CA 1.737 58.129 56.400 -0.013 0.000 0.801 193 E CB -0.151 29.543 29.700 -0.011 0.000 0.743 193 E HN 0.402 nan 8.360 nan 0.000 0.453 194 S N 0.670 116.363 115.700 -0.012 0.000 2.359 194 S HA -0.242 4.227 4.470 -0.000 0.000 0.223 194 S C 1.940 176.532 174.600 -0.013 0.000 1.039 194 S CA 1.508 59.701 58.200 -0.012 0.000 1.042 194 S CB -0.114 63.079 63.200 -0.012 0.000 0.915 194 S HN 0.160 nan 8.310 nan 0.000 0.439 195 R N 0.154 120.645 120.500 -0.015 0.000 2.096 195 R HA 0.072 4.412 4.340 -0.000 0.000 0.235 195 R C 2.382 178.672 176.300 -0.016 0.000 1.127 195 R CA 1.623 57.713 56.100 -0.016 0.000 0.968 195 R CB -0.510 29.779 30.300 -0.019 0.000 0.861 195 R HN 0.490 nan 8.270 nan 0.000 0.440 196 I N 0.304 120.864 120.570 -0.016 0.000 2.163 196 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 196 I C 2.799 178.908 176.117 -0.014 0.000 1.085 196 I CA 1.335 62.625 61.300 -0.016 0.000 1.347 196 I CB -0.248 37.742 38.000 -0.016 0.000 1.044 196 I HN 0.169 nan 8.210 nan 0.000 0.408 197 R N 1.196 121.688 120.500 -0.013 0.000 2.080 197 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 197 R C 2.467 178.760 176.300 -0.011 0.000 1.137 197 R CA 1.734 57.828 56.100 -0.011 0.000 0.943 197 R CB -0.262 30.032 30.300 -0.010 0.000 0.846 197 R HN 0.150 nan 8.270 nan 0.000 0.431 198 K N 0.914 121.307 120.400 -0.012 0.000 2.152 198 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 198 K C 1.812 178.404 176.600 -0.012 0.000 1.048 198 K CA 1.418 57.698 56.287 -0.012 0.000 0.933 198 K CB -0.110 32.383 32.500 -0.012 0.000 0.721 198 K HN 0.291 nan 8.250 nan 0.000 0.447 199 L N -0.180 121.035 121.223 -0.014 0.000 2.554 199 L HA 0.096 4.436 4.340 -0.000 0.000 0.226 199 L C 1.020 177.882 176.870 -0.013 0.000 1.137 199 L CA 0.559 55.391 54.840 -0.014 0.000 0.863 199 L CB 0.049 42.099 42.059 -0.016 0.000 0.985 199 L HN 0.470 nan 8.230 nan 0.000 0.451 200 G N 0.224 109.017 108.800 -0.012 0.000 2.204 200 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 200 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 200 G C 0.025 174.917 174.900 -0.013 0.000 1.062 200 G CA 0.070 45.163 45.100 -0.012 0.000 0.798 200 G HN 0.210 nan 8.290 nan 0.000 0.496 201 L N -1.291 119.923 121.223 -0.014 0.000 2.902 201 L HA 0.837 5.177 4.340 -0.000 0.000 0.229 201 L C 1.325 178.186 176.870 -0.016 0.000 1.324 201 L CA -1.413 53.417 54.840 -0.016 0.000 1.230 201 L CB 0.671 42.719 42.059 -0.018 0.000 2.134 201 L HN 0.174 nan 8.230 nan 0.000 0.567 202 I N -1.659 118.900 120.570 -0.018 0.000 3.516 202 I HA 0.329 4.499 4.170 -0.000 0.000 0.307 202 I C -0.236 175.871 176.117 -0.017 0.000 1.157 202 I CA -1.133 60.157 61.300 -0.017 0.000 0.983 202 I CB 1.503 39.492 38.000 -0.018 0.000 1.351 202 I HN 0.382 nan 8.210 nan 0.000 0.484 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502