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 3h2f_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTXX SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGEXXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.427 176.600 -0.289 0.000 0.988 2 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 2 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 3 W N 4.308 125.539 121.300 -0.115 0.000 2.251 3 W HA 0.014 4.674 4.660 -0.000 0.000 0.327 3 W C 0.487 176.928 176.519 -0.130 0.000 1.361 3 W CA 0.321 57.558 57.345 -0.181 0.000 1.234 3 W CB 0.529 29.782 29.460 -0.345 0.000 1.212 3 W HN 0.356 nan 8.180 nan 0.000 0.557 4 D N 2.186 122.714 120.400 0.212 0.000 2.336 4 D HA 0.011 4.651 4.640 -0.000 0.000 0.228 4 D C -0.453 176.021 176.300 0.291 0.000 1.120 4 D CA -0.088 54.030 54.000 0.196 0.000 0.839 4 D CB -0.722 40.175 40.800 0.161 0.000 0.932 4 D HN 0.384 nan 8.370 nan 0.000 0.509 5 Y N -2.297 118.104 120.300 0.170 0.000 2.655 5 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 5 Y C -1.077 174.870 175.900 0.078 0.000 1.154 5 Y CA -1.524 56.639 58.100 0.104 0.000 1.055 5 Y CB 0.902 39.418 38.460 0.093 0.000 1.295 5 Y HN -0.344 nan 8.280 nan 0.000 0.465 6 D N 1.362 121.851 120.400 0.148 0.000 2.326 6 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 6 D C -0.932 175.470 176.300 0.170 0.000 1.023 6 D CA -0.462 53.565 54.000 0.046 0.000 0.966 6 D CB 2.283 43.117 40.800 0.056 0.000 1.156 6 D HN 0.570 nan 8.370 nan 0.000 0.494 7 L N 1.623 122.896 121.223 0.084 0.000 2.265 7 L HA 0.216 4.556 4.340 -0.000 0.000 0.288 7 L C -0.122 176.817 176.870 0.114 0.000 1.058 7 L CA -0.324 54.600 54.840 0.141 0.000 0.809 7 L CB 0.375 42.510 42.059 0.126 0.000 1.179 7 L HN 0.076 nan 8.230 nan 0.000 0.429 8 R N 3.790 124.361 120.500 0.118 0.000 2.207 8 R HA 0.251 4.591 4.340 -0.000 0.000 0.334 8 R C -0.657 175.701 176.300 0.096 0.000 1.013 8 R CA -0.290 55.866 56.100 0.093 0.000 0.858 8 R CB 0.886 31.235 30.300 0.080 0.000 1.094 8 R HN 0.588 nan 8.270 nan 0.000 0.457 9 C N 2.996 122.357 119.300 0.102 0.000 2.987 9 C HA 0.372 4.832 4.460 -0.000 0.000 0.262 9 C C 1.380 176.460 174.990 0.151 0.000 1.531 9 C CA -0.144 58.954 59.018 0.135 0.000 1.571 9 C CB -0.722 27.085 27.740 0.113 0.000 2.381 9 C HN 1.085 nan 8.230 nan 0.000 0.519 10 G N 2.946 111.819 108.800 0.121 0.000 2.574 10 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.301 10 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.301 10 G C 0.992 175.875 174.900 -0.029 0.000 1.166 10 G CA 0.815 45.967 45.100 0.086 0.000 0.971 10 G HN 0.626 nan 8.290 nan 0.000 0.542 11 E N -0.163 119.943 120.200 -0.157 0.000 2.265 11 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 11 E C 0.692 177.025 176.600 -0.445 0.000 0.996 11 E CA 1.128 57.311 56.400 -0.362 0.000 0.832 11 E CB -0.121 29.250 29.700 -0.549 0.000 0.756 11 E HN 0.616 nan 8.360 nan 0.000 0.491 12 Y N 0.593 120.852 120.300 -0.069 0.000 2.496 12 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 12 Y C 0.148 176.021 175.900 -0.044 0.000 1.140 12 Y CA -0.977 57.074 58.100 -0.082 0.000 1.166 12 Y CB 2.133 40.493 38.460 -0.166 0.000 1.249 12 Y HN -0.291 nan 8.280 nan 0.000 0.479 13 T N 3.321 117.957 114.554 0.138 0.000 2.921 13 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 13 T C -1.020 173.710 174.700 0.050 0.000 1.013 13 T CA -0.743 61.405 62.100 0.079 0.000 0.990 13 T CB 0.737 69.636 68.868 0.052 0.000 1.023 13 T HN 0.369 nan 8.240 nan 0.000 0.447 14 L N 3.528 124.770 121.223 0.032 0.000 2.298 14 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 14 L C 0.414 177.243 176.870 -0.068 0.000 1.013 14 L CA -0.940 53.888 54.840 -0.021 0.000 0.824 14 L CB 1.074 43.141 42.059 0.014 0.000 1.221 14 L HN 0.530 nan 8.230 nan 0.000 0.418 15 N N 3.580 122.221 118.700 -0.100 0.000 2.470 15 N HA 0.148 4.888 4.740 -0.000 0.000 0.268 15 N C 0.526 175.923 175.510 -0.188 0.000 1.136 15 N CA -0.065 52.916 53.050 -0.115 0.000 0.961 15 N CB 1.443 39.880 38.487 -0.084 0.000 1.067 15 N HN 0.624 nan 8.380 nan 0.000 0.468 16 L N 2.951 124.048 121.223 -0.210 0.000 2.558 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 16 L C 1.369 178.191 176.870 -0.080 0.000 1.128 16 L CA 0.179 54.845 54.840 -0.290 0.000 0.868 16 L CB -0.074 41.642 42.059 -0.571 0.000 1.006 16 L HN 0.493 nan 8.230 nan 0.000 0.454 17 N N 0.153 118.836 118.700 -0.029 0.000 2.454 17 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 17 N C 1.634 177.123 175.510 -0.034 0.000 1.049 17 N CA 0.790 53.849 53.050 0.016 0.000 0.887 17 N CB 0.233 38.734 38.487 0.024 0.000 1.095 17 N HN 0.481 nan 8.380 nan 0.000 0.446 18 E N 1.409 121.571 120.200 -0.063 0.000 2.106 18 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 18 E C 0.465 177.022 176.600 -0.071 0.000 0.984 18 E CA 0.929 57.291 56.400 -0.063 0.000 0.806 18 E CB -0.021 29.637 29.700 -0.072 0.000 0.750 18 E HN 0.308 nan 8.360 nan 0.000 0.458 19 K N -0.589 119.745 120.400 -0.110 0.000 2.607 19 K HA 0.274 4.594 4.320 -0.000 0.000 0.287 19 K C -1.294 175.219 176.600 -0.145 0.000 0.996 19 K CA -0.802 55.423 56.287 -0.103 0.000 0.876 19 K CB 1.293 33.736 32.500 -0.096 0.000 1.496 19 K HN -0.206 nan 8.250 nan 0.000 0.415 20 T N 2.200 116.698 114.554 -0.093 0.000 2.888 20 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 20 T C 0.161 174.800 174.700 -0.102 0.000 1.001 20 T CA -0.240 61.798 62.100 -0.104 0.000 1.147 20 T CB -0.049 68.805 68.868 -0.024 0.000 0.931 20 T HN 0.281 nan 8.240 nan 0.000 0.541 21 L N 4.371 125.479 121.223 -0.192 0.000 2.305 21 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 21 L C 0.069 177.080 176.870 0.235 0.000 1.085 21 L CA -0.826 53.991 54.840 -0.039 0.000 0.813 21 L CB 0.586 42.524 42.059 -0.202 0.000 1.157 21 L HN 0.406 nan 8.230 nan 0.000 0.436 22 I N 4.623 125.458 120.570 0.441 0.000 2.312 22 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 22 I C 0.094 176.282 176.117 0.118 0.000 1.008 22 I CA -0.240 61.167 61.300 0.179 0.000 1.226 22 I CB 1.330 39.344 38.000 0.023 0.000 1.371 22 I HN 0.717 nan 8.210 nan 0.000 0.468 23 M N 6.231 125.893 119.600 0.103 0.000 2.069 23 M HA 0.492 4.972 4.480 -0.000 0.000 0.349 23 M C 0.154 176.440 176.300 -0.023 0.000 1.194 23 M CA -0.315 55.008 55.300 0.039 0.000 1.081 23 M CB 0.713 33.334 32.600 0.035 0.000 1.500 23 M HN 0.676 nan 8.290 nan 0.000 0.438 24 G N 5.592 114.355 108.800 -0.062 0.000 2.372 24 G HA2 0.508 4.468 3.960 -0.000 0.000 0.283 24 G HA3 0.508 4.468 3.960 -0.000 0.000 0.283 24 G C -0.550 174.292 174.900 -0.097 0.000 1.177 24 G CA -0.735 44.311 45.100 -0.090 0.000 0.842 24 G HN 0.840 nan 8.290 nan 0.000 0.503 25 I N 2.185 122.691 120.570 -0.106 0.000 2.301 25 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 25 I C 0.109 176.245 176.117 0.032 0.000 1.046 25 I CA -0.618 60.626 61.300 -0.094 0.000 1.282 25 I CB 1.291 39.125 38.000 -0.277 0.000 1.409 25 I HN 0.213 nan 8.210 nan 0.000 0.484 26 L N 8.112 129.353 121.223 0.030 0.000 2.513 26 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 26 L C 0.710 177.711 176.870 0.219 0.000 1.187 26 L CA 0.510 55.434 54.840 0.140 0.000 0.895 26 L CB -0.121 41.974 42.059 0.061 0.000 1.147 26 L HN 0.503 nan 8.230 nan 0.000 0.483 27 N N 3.829 122.734 118.700 0.342 0.000 2.386 27 N HA -0.018 4.722 4.740 -0.000 0.000 0.273 27 N C -0.915 174.630 175.510 0.057 0.000 1.331 27 N CA 0.191 53.284 53.050 0.071 0.000 0.891 27 N CB 0.537 38.906 38.487 -0.196 0.000 1.139 27 N HN 0.345 nan 8.380 nan 0.000 0.487 28 V N 2.865 122.806 119.914 0.044 0.000 2.495 28 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 28 V C 0.370 176.473 176.094 0.015 0.000 1.031 28 V CA -0.310 62.008 62.300 0.029 0.000 0.871 28 V CB 2.107 33.951 31.823 0.035 0.000 0.988 28 V HN 0.606 nan 8.190 nan 0.000 0.432 33 F N 1.420 121.376 119.950 0.009 0.000 2.571 33 F HA 0.740 5.267 4.527 -0.000 0.000 0.384 33 F C 1.410 177.216 175.800 0.010 0.000 1.058 33 F CA 0.770 58.775 58.000 0.009 0.000 1.200 33 F CB -1.023 37.982 39.000 0.009 0.000 1.077 33 F HN 2.381 nan 8.300 nan 0.000 0.558 34 S N 0.544 116.249 115.700 0.009 0.000 4.086 34 S HA 0.198 4.668 4.470 -0.000 0.000 0.627 34 S C 0.764 175.369 174.600 0.009 0.000 1.963 34 S CA 1.132 59.337 58.200 0.009 0.000 4.120 34 S CB -2.189 61.017 63.200 0.010 0.000 0.214 34 S HN 2.785 nan 8.310 nan 0.000 0.593 35 D N 1.605 122.011 120.400 0.011 0.000 2.455 35 D HA 0.574 5.214 4.640 -0.000 0.000 0.241 35 D C 0.926 177.232 176.300 0.010 0.000 1.138 35 D CA 0.891 54.897 54.000 0.010 0.000 0.877 35 D CB 0.038 nan 40.800 nan 0.000 1.187 35 D HN 1.884 nan 8.370 nan 0.000 0.451 36 G N -1.230 107.574 108.800 0.007 0.000 2.569 36 G HA2 0.565 4.525 3.960 -0.000 0.000 0.249 36 G HA3 0.565 4.525 3.960 -0.000 0.000 0.249 36 G C 1.396 176.301 174.900 0.007 0.000 1.216 36 G CA 0.414 45.517 45.100 0.004 0.000 0.845 36 G HN 1.906 nan 8.290 nan 0.000 0.568 37 G N -0.785 108.018 108.800 0.005 0.000 2.159 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.256 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.256 37 G C 0.821 175.736 174.900 0.026 0.000 0.977 37 G CA 1.117 46.223 45.100 0.010 0.000 0.652 37 G HN 1.930 nan 8.290 nan 0.000 0.531 38 S N -1.032 114.685 115.700 0.029 0.000 2.589 38 S HA 0.440 4.910 4.470 -0.000 0.000 0.265 38 S C 1.109 175.752 174.600 0.072 0.000 1.342 38 S CA 0.391 58.627 58.200 0.059 0.000 1.005 38 S CB 1.133 64.363 63.200 0.050 0.000 0.909 38 S HN 0.946 nan 8.310 nan 0.000 0.555 39 Y N 2.210 122.513 120.300 0.006 0.000 2.128 39 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 39 Y C 2.167 178.072 175.900 0.008 0.000 1.154 39 Y CA 2.331 60.436 58.100 0.007 0.000 1.149 39 Y CB -0.535 37.929 38.460 0.006 0.000 0.976 39 Y HN 0.710 nan 8.280 nan 0.000 0.505 40 N N 0.451 119.136 118.700 -0.024 0.000 2.188 40 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 40 N C 1.643 177.067 175.510 -0.142 0.000 1.018 40 N CA 1.757 54.750 53.050 -0.095 0.000 0.858 40 N CB -0.297 38.209 38.487 0.032 0.000 0.989 40 N HN 0.770 nan 8.380 nan 0.000 0.426 41 E N 0.105 120.249 120.200 -0.092 0.000 2.170 41 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 41 E C 1.751 178.293 176.600 -0.097 0.000 0.981 41 E CA 0.524 56.880 56.400 -0.073 0.000 0.830 41 E CB -0.159 29.521 29.700 -0.033 0.000 0.775 41 E HN -0.041 nan 8.360 nan 0.000 0.470 42 V N 1.863 121.698 119.914 -0.131 0.000 2.446 42 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 42 V C 2.087 178.070 176.094 -0.184 0.000 1.039 42 V CA 1.947 64.174 62.300 -0.120 0.000 1.045 42 V CB -0.460 31.314 31.823 -0.081 0.000 0.681 42 V HN 0.292 nan 8.190 nan 0.000 0.459 43 D N 0.862 121.033 120.400 -0.382 0.000 2.104 43 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 43 D C 2.131 178.308 176.300 -0.205 0.000 0.994 43 D CA 1.703 55.453 54.000 -0.417 0.000 0.830 43 D CB -0.151 40.097 40.800 -0.919 0.000 0.959 43 D HN 0.334 nan 8.370 nan 0.000 0.452 44 A N 0.547 123.263 122.820 -0.174 0.000 1.917 44 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 44 A C 2.427 179.999 177.584 -0.020 0.000 1.182 44 A CA 2.653 54.643 52.037 -0.078 0.000 0.633 44 A CB -1.305 17.654 19.000 -0.069 0.000 0.819 44 A HN 0.387 nan 8.150 nan 0.000 0.448 45 A N -0.800 122.005 122.820 -0.025 0.000 1.877 45 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 45 A C 2.254 179.851 177.584 0.022 0.000 1.186 45 A CA 1.799 53.849 52.037 0.023 0.000 0.620 45 A CB -0.999 18.002 19.000 0.001 0.000 0.822 45 A HN 0.424 nan 8.150 nan 0.000 0.443 46 V N -0.025 119.879 119.914 -0.016 0.000 2.332 46 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 46 V C 2.672 178.767 176.094 0.002 0.000 1.055 46 V CA 2.369 64.661 62.300 -0.013 0.000 1.038 46 V CB -0.814 30.994 31.823 -0.025 0.000 0.651 46 V HN 0.536 nan 8.190 nan 0.000 0.450 47 R N -1.055 119.450 120.500 0.008 0.000 2.073 47 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 47 R C 2.408 178.753 176.300 0.075 0.000 1.134 47 R CA 1.855 57.973 56.100 0.029 0.000 0.952 47 R CB -0.552 29.761 30.300 0.021 0.000 0.850 47 R HN 0.675 nan 8.270 nan 0.000 0.433 48 H N -0.020 119.036 119.070 -0.025 0.000 2.357 48 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 48 H C 1.890 177.206 175.328 -0.020 0.000 1.082 48 H CA 1.141 57.178 56.048 -0.018 0.000 1.342 48 H CB 0.186 29.940 29.762 -0.014 0.000 1.389 48 H HN 0.283 nan 8.280 nan 0.000 0.511 49 A N 1.373 124.138 122.820 -0.092 0.000 1.908 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 49 A C 2.368 179.882 177.584 -0.116 0.000 1.181 49 A CA 1.704 53.651 52.037 -0.150 0.000 0.627 49 A CB -0.363 18.590 19.000 -0.077 0.000 0.818 49 A HN 0.421 nan 8.150 nan 0.000 0.445 50 K N -0.675 119.690 120.400 -0.058 0.000 2.057 50 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 50 K C 2.159 178.732 176.600 -0.045 0.000 1.050 50 K CA 1.395 57.657 56.287 -0.041 0.000 0.935 50 K CB -0.146 32.346 32.500 -0.013 0.000 0.715 50 K HN 0.712 nan 8.250 nan 0.000 0.439 51 E N 0.956 121.136 120.200 -0.032 0.000 2.085 51 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 51 E C 2.002 178.564 176.600 -0.064 0.000 0.994 51 E CA 1.238 57.627 56.400 -0.018 0.000 0.801 51 E CB 0.047 29.776 29.700 0.048 0.000 0.743 51 E HN 0.256 nan 8.360 nan 0.000 0.453 52 M N 0.202 119.715 119.600 -0.145 0.000 2.132 52 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 52 M C 2.614 178.829 176.300 -0.142 0.000 1.065 52 M CA 1.094 56.292 55.300 -0.169 0.000 1.122 52 M CB -0.326 32.104 32.600 -0.284 0.000 1.365 52 M HN 0.069 nan 8.290 nan 0.000 0.411 53 R N 1.212 121.632 120.500 -0.133 0.000 2.112 53 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 53 R C 1.178 177.424 176.300 -0.090 0.000 1.137 53 R CA 2.413 58.444 56.100 -0.114 0.000 0.944 53 R CB -0.770 29.477 30.300 -0.088 0.000 0.857 53 R HN 0.333 nan 8.270 nan 0.000 0.435 54 D N 0.433 120.795 120.400 -0.064 0.000 2.263 54 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 54 D C 1.387 177.658 176.300 -0.048 0.000 0.971 54 D CA 1.026 54.999 54.000 -0.045 0.000 0.867 54 D CB -0.104 40.680 40.800 -0.027 0.000 0.929 54 D HN 0.532 nan 8.370 nan 0.000 0.492 55 E N -0.834 119.328 120.200 -0.062 0.000 2.474 55 E HA 0.219 4.569 4.350 -0.000 0.000 0.194 55 E C 1.054 177.605 176.600 -0.081 0.000 1.041 55 E CA 0.340 56.706 56.400 -0.056 0.000 0.874 55 E CB 0.637 30.311 29.700 -0.043 0.000 0.914 55 E HN 0.282 nan 8.360 nan 0.000 0.498 56 G N 0.965 109.688 108.800 -0.129 0.000 2.183 56 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.168 56 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.168 56 G C 0.257 174.911 174.900 -0.410 0.000 1.008 56 G CA -0.213 44.764 45.100 -0.204 0.000 0.677 56 G HN 0.364 nan 8.290 nan 0.000 0.498 57 A N -0.212 122.414 122.820 -0.323 0.000 2.462 57 A HA 0.658 4.978 4.320 -0.000 0.000 0.243 57 A C 0.707 178.018 177.584 -0.454 0.000 1.076 57 A CA 0.987 52.818 52.037 -0.343 0.000 0.773 57 A CB 0.180 19.059 19.000 -0.201 0.000 1.010 57 A HN 0.596 nan 8.150 nan 0.000 0.493 58 H N 0.885 119.922 119.070 -0.055 0.000 2.750 58 H HA 0.409 4.965 4.556 -0.000 0.000 0.263 58 H C -0.399 174.872 175.328 -0.096 0.000 0.964 58 H CA 0.301 56.306 56.048 -0.072 0.000 1.205 58 H CB 0.432 30.172 29.762 -0.037 0.000 1.454 58 H HN 0.544 nan 8.280 nan 0.000 0.503 59 I N 1.274 121.851 120.570 0.011 0.000 2.802 59 I HA 0.227 4.397 4.170 -0.000 0.000 0.298 59 I C -1.136 174.944 176.117 -0.061 0.000 1.176 59 I CA -0.942 60.340 61.300 -0.029 0.000 1.025 59 I CB 3.201 41.216 38.000 0.024 0.000 1.243 59 I HN -0.052 nan 8.210 nan 0.000 0.424 60 I N 3.069 123.597 120.570 -0.070 0.000 2.362 60 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 60 I C -0.714 175.375 176.117 -0.046 0.000 0.994 60 I CA -0.226 61.031 61.300 -0.072 0.000 1.158 60 I CB 1.292 39.245 38.000 -0.077 0.000 1.315 60 I HN 0.556 nan 8.210 nan 0.000 0.451 61 D N 7.339 127.710 120.400 -0.048 0.000 2.232 61 D HA 0.553 5.193 4.640 -0.000 0.000 0.242 61 D C -0.689 175.597 176.300 -0.024 0.000 1.093 61 D CA -0.147 53.831 54.000 -0.037 0.000 0.845 61 D CB 1.039 41.812 40.800 -0.046 0.000 1.124 61 D HN 0.332 nan 8.370 nan 0.000 0.467 62 I N 3.013 123.573 120.570 -0.017 0.000 2.466 62 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 62 I C 0.161 176.275 176.117 -0.005 0.000 1.026 62 I CA -0.906 60.390 61.300 -0.006 0.000 1.078 62 I CB 2.264 40.258 38.000 -0.010 0.000 1.249 62 I HN 0.471 nan 8.210 nan 0.000 0.429 63 G N 3.974 112.779 108.800 0.007 0.000 2.719 63 G HA2 0.566 4.526 3.960 -0.000 0.000 0.284 63 G HA3 0.566 4.526 3.960 -0.000 0.000 0.284 63 G C -0.396 174.516 174.900 0.019 0.000 1.488 63 G CA -0.519 44.587 45.100 0.011 0.000 1.139 63 G HN 0.776 nan 8.290 nan 0.000 0.552 64 G N -0.402 108.402 108.800 0.005 0.000 2.599 64 G HA2 0.913 4.873 3.960 -0.000 0.000 0.264 64 G HA3 0.913 4.873 3.960 -0.000 0.000 0.264 64 G C 0.126 175.039 174.900 0.021 0.000 1.200 64 G CA 1.243 46.348 45.100 0.008 0.000 0.896 64 G HN 1.915 nan 8.290 nan 0.000 0.536 75 S N 3.560 119.260 115.700 -0.000 0.000 2.585 75 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 75 S C 1.352 175.939 174.600 -0.022 0.000 1.339 75 S CA -0.003 58.192 58.200 -0.009 0.000 1.028 75 S CB 1.601 64.797 63.200 -0.008 0.000 0.906 75 S HN 0.778 nan 8.310 nan 0.000 0.528 76 V N 2.240 122.134 119.914 -0.033 0.000 2.277 76 V HA -0.303 3.817 4.120 -0.000 0.000 0.255 76 V C 2.529 178.600 176.094 -0.039 0.000 1.074 76 V CA 2.695 64.966 62.300 -0.049 0.000 1.058 76 V CB -1.353 30.441 31.823 -0.048 0.000 0.656 76 V HN 0.923 nan 8.190 nan 0.000 0.449 77 E N -0.425 119.759 120.200 -0.027 0.000 2.107 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 77 E C 2.132 178.721 176.600 -0.019 0.000 0.982 77 E CA 1.038 57.425 56.400 -0.022 0.000 0.809 77 E CB -0.274 29.416 29.700 -0.016 0.000 0.756 77 E HN 0.673 nan 8.360 nan 0.000 0.459 78 E N 0.707 120.898 120.200 -0.015 0.000 2.077 78 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 78 E C 1.984 178.575 176.600 -0.015 0.000 0.989 78 E CA 1.121 57.514 56.400 -0.011 0.000 0.800 78 E CB 0.018 29.714 29.700 -0.006 0.000 0.746 78 E HN 0.308 nan 8.360 nan 0.000 0.452 79 E N 0.417 120.603 120.200 -0.023 0.000 2.110 79 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 79 E C 1.906 178.486 176.600 -0.033 0.000 0.988 79 E CA 0.947 57.329 56.400 -0.030 0.000 0.804 79 E CB -0.013 29.658 29.700 -0.048 0.000 0.745 79 E HN 0.271 nan 8.360 nan 0.000 0.458 80 I N 0.769 121.318 120.570 -0.035 0.000 2.202 80 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 80 I C 2.395 178.497 176.117 -0.025 0.000 1.091 80 I CA 1.123 62.402 61.300 -0.035 0.000 1.368 80 I CB -0.133 37.846 38.000 -0.035 0.000 1.058 80 I HN -0.003 nan 8.210 nan 0.000 0.410 81 K N 0.426 120.815 120.400 -0.018 0.000 2.103 81 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 81 K C 2.253 178.846 176.600 -0.010 0.000 1.048 81 K CA 1.325 57.605 56.287 -0.012 0.000 0.930 81 K CB -0.128 32.367 32.500 -0.008 0.000 0.716 81 K HN 0.301 nan 8.250 nan 0.000 0.444 82 R N -0.085 120.408 120.500 -0.012 0.000 2.080 82 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 82 R C 2.341 178.633 176.300 -0.013 0.000 1.107 82 R CA 0.787 56.881 56.100 -0.009 0.000 0.980 82 R CB -0.312 29.983 30.300 -0.007 0.000 0.879 82 R HN 0.024 nan 8.270 nan 0.000 0.439 83 V N 0.608 120.510 119.914 -0.019 0.000 2.649 83 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 83 V C 2.116 178.194 176.094 -0.026 0.000 1.054 83 V CA 1.071 63.358 62.300 -0.023 0.000 1.073 83 V CB 0.295 32.101 31.823 -0.030 0.000 0.699 83 V HN 0.068 nan 8.190 nan 0.000 0.463 84 V N 0.959 120.856 119.914 -0.028 0.000 2.358 84 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 84 V C -0.016 176.065 176.094 -0.022 0.000 1.047 84 V CA 2.483 64.765 62.300 -0.031 0.000 1.035 84 V CB -1.468 30.336 31.823 -0.031 0.000 0.658 84 V HN 0.516 nan 8.190 nan 0.000 0.452 85 P HA -0.161 nan 4.420 nan 0.000 0.216 85 P C 1.929 179.223 177.300 -0.010 0.000 1.150 85 P CA 1.661 64.756 63.100 -0.008 0.000 0.837 85 P CB -0.087 31.611 31.700 -0.003 0.000 0.786 86 M N -1.471 118.121 119.600 -0.014 0.000 2.067 86 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 86 M C 2.191 178.483 176.300 -0.013 0.000 1.069 86 M CA 1.875 57.166 55.300 -0.014 0.000 1.117 86 M CB -0.988 31.604 32.600 -0.012 0.000 1.334 86 M HN -0.118 nan 8.290 nan 0.000 0.407 87 I N 0.233 120.791 120.570 -0.019 0.000 2.151 87 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 87 I C 2.552 178.659 176.117 -0.017 0.000 1.080 87 I CA 1.652 62.937 61.300 -0.024 0.000 1.339 87 I CB -0.684 37.289 38.000 -0.046 0.000 1.039 87 I HN 0.428 nan 8.210 nan 0.000 0.409 88 Q N 0.656 120.446 119.800 -0.016 0.000 2.030 88 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 88 Q C 2.516 178.520 176.000 0.007 0.000 0.986 88 Q CA 2.010 57.809 55.803 -0.007 0.000 0.843 88 Q CB -0.393 28.342 28.738 -0.005 0.000 0.904 88 Q HN 0.620 nan 8.270 nan 0.000 0.420 89 A N 0.379 123.202 122.820 0.006 0.000 1.877 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 89 A C 2.371 179.963 177.584 0.013 0.000 1.186 89 A CA 1.510 53.553 52.037 0.010 0.000 0.620 89 A CB -0.751 18.250 19.000 0.001 0.000 0.822 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 V N 0.971 120.890 119.914 0.008 0.000 2.307 90 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 90 V C 3.014 179.130 176.094 0.037 0.000 1.045 90 V CA 2.358 64.665 62.300 0.012 0.000 1.024 90 V CB -1.044 30.780 31.823 0.001 0.000 0.651 90 V HN 0.825 nan 8.190 nan 0.000 0.449 91 S N 0.510 116.240 115.700 0.051 0.000 2.400 91 S HA -0.331 4.139 4.470 -0.000 0.000 0.232 91 S C 2.015 176.674 174.600 0.099 0.000 1.025 91 S CA 2.101 60.362 58.200 0.101 0.000 0.993 91 S CB -0.461 62.786 63.200 0.079 0.000 0.808 91 S HN 0.681 nan 8.310 nan 0.000 0.478 92 K N 1.125 121.561 120.400 0.060 0.000 2.076 92 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 92 K C 1.954 178.587 176.600 0.054 0.000 1.051 92 K CA 1.425 57.744 56.287 0.054 0.000 0.949 92 K CB -0.095 32.427 32.500 0.038 0.000 0.726 92 K HN 0.565 nan 8.250 nan 0.000 0.443 93 E N -0.144 120.082 120.200 0.044 0.000 2.415 93 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 93 E C -0.454 176.165 176.600 0.031 0.000 1.007 93 E CA 0.064 56.485 56.400 0.035 0.000 0.890 93 E CB 1.268 30.982 29.700 0.025 0.000 0.891 93 E HN -0.015 nan 8.360 nan 0.000 0.496 94 V N 2.483 122.418 119.914 0.034 0.000 2.443 94 V HA 0.151 4.271 4.120 -0.000 0.000 0.293 94 V C -0.232 175.881 176.094 0.031 0.000 1.021 94 V CA -0.859 61.450 62.300 0.014 0.000 0.848 94 V CB 1.846 33.659 31.823 -0.018 0.000 0.998 94 V HN -0.041 nan 8.190 nan 0.000 0.424 95 K N 6.130 126.552 120.400 0.036 0.000 2.307 95 K HA 0.516 4.836 4.320 -0.000 0.000 0.240 95 K C -0.831 175.669 176.600 -0.167 0.000 1.214 95 K CA 0.215 56.560 56.287 0.097 0.000 1.149 95 K CB -0.074 32.524 32.500 0.163 0.000 1.668 95 K HN 0.509 nan 8.250 nan 0.000 0.314 96 L N 1.239 122.221 121.223 -0.402 0.000 2.415 96 L HA 0.458 4.798 4.340 -0.000 0.000 0.256 96 L C -2.451 173.874 176.870 -0.908 0.000 1.010 96 L CA -2.518 51.888 54.840 -0.724 0.000 0.826 96 L CB 2.536 44.399 42.059 -0.326 0.000 1.405 96 L HN 0.072 nan 8.230 nan 0.000 0.410 97 P HA 0.209 nan 4.420 nan 0.000 0.269 97 P C -0.989 176.279 177.300 -0.053 0.000 1.209 97 P CA 0.228 63.008 63.100 -0.534 0.000 0.776 97 P CB 0.568 32.070 31.700 -0.330 0.000 0.876 98 I N 1.356 122.112 120.570 0.311 0.000 2.404 98 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 98 I C 0.321 176.499 176.117 0.102 0.000 0.992 98 I CA -0.455 60.935 61.300 0.149 0.000 1.149 98 I CB 1.673 39.744 38.000 0.119 0.000 1.315 98 I HN 0.305 nan 8.210 nan 0.000 0.446 99 S N 6.185 121.897 115.700 0.022 0.000 2.475 99 S HA 0.609 5.079 4.470 -0.000 0.000 0.298 99 S C -0.617 173.969 174.600 -0.023 0.000 1.119 99 S CA -0.754 57.442 58.200 -0.008 0.000 1.085 99 S CB 2.045 65.220 63.200 -0.040 0.000 1.028 99 S HN 0.464 nan 8.310 nan 0.000 0.489 100 I N 2.407 122.956 120.570 -0.035 0.000 2.312 100 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 100 I C -0.462 175.634 176.117 -0.035 0.000 1.031 100 I CA -0.608 60.667 61.300 -0.041 0.000 1.293 100 I CB 0.672 38.636 38.000 -0.059 0.000 1.403 100 I HN 0.802 nan 8.210 nan 0.000 0.484 101 D N 5.909 126.294 120.400 -0.025 0.000 2.402 101 D HA 0.247 4.887 4.640 -0.000 0.000 0.235 101 D C -0.640 175.657 176.300 -0.005 0.000 1.226 101 D CA 0.285 54.278 54.000 -0.011 0.000 0.918 101 D CB 0.182 40.983 40.800 0.003 0.000 1.043 101 D HN 0.558 nan 8.370 nan 0.000 0.506 102 T N 2.729 117.281 114.554 -0.004 0.000 2.932 102 T HA 0.269 4.619 4.350 -0.000 0.000 0.318 102 T C -0.039 174.688 174.700 0.045 0.000 1.265 102 T CA -0.726 61.353 62.100 -0.035 0.000 1.036 102 T CB 0.493 69.300 68.868 -0.102 0.000 1.209 102 T HN 0.288 nan 8.240 nan 0.000 0.484 103 Y N 1.254 121.594 120.300 0.067 0.000 2.458 103 Y HA 0.575 5.125 4.550 -0.000 0.000 0.256 103 Y C 0.472 176.399 175.900 0.046 0.000 1.159 103 Y CA -0.706 57.450 58.100 0.093 0.000 1.261 103 Y CB -0.015 38.590 38.460 0.241 0.000 1.119 103 Y HN 0.203 nan 8.280 nan 0.000 0.524 104 K N 1.076 121.337 120.400 -0.232 0.000 2.211 104 K HA 0.558 4.878 4.320 -0.000 0.000 0.275 104 K C 0.834 177.389 176.600 -0.074 0.000 1.024 104 K CA 0.084 56.268 56.287 -0.172 0.000 0.887 104 K CB 1.761 34.092 32.500 -0.282 0.000 1.084 104 K HN 0.220 nan 8.250 nan 0.000 0.463 105 A N 2.637 125.439 122.820 -0.029 0.000 1.948 105 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 105 A C 2.055 179.629 177.584 -0.017 0.000 1.177 105 A CA 1.990 54.022 52.037 -0.009 0.000 0.636 105 A CB -0.286 18.714 19.000 0.001 0.000 0.815 105 A HN 0.841 nan 8.150 nan 0.000 0.449 106 E N -0.470 119.709 120.200 -0.036 0.000 2.112 106 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 106 E C 1.767 178.340 176.600 -0.046 0.000 0.979 106 E CA 1.142 57.523 56.400 -0.032 0.000 0.814 106 E CB -0.231 29.448 29.700 -0.034 0.000 0.762 106 E HN 0.249 nan 8.360 nan 0.000 0.460 107 V N 0.918 120.790 119.914 -0.070 0.000 2.358 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 107 V C 2.369 178.417 176.094 -0.077 0.000 1.047 107 V CA 1.720 63.972 62.300 -0.079 0.000 1.035 107 V CB -0.939 30.819 31.823 -0.109 0.000 0.658 107 V HN 0.424 nan 8.190 nan 0.000 0.452 108 A N 0.039 122.817 122.820 -0.069 0.000 1.877 108 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 108 A C 2.337 179.861 177.584 -0.099 0.000 1.186 108 A CA 2.200 54.195 52.037 -0.070 0.000 0.620 108 A CB -0.521 18.457 19.000 -0.036 0.000 0.822 108 A HN 0.520 nan 8.150 nan 0.000 0.443 109 K N -0.628 119.741 120.400 -0.052 0.000 2.001 109 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 109 K C 2.231 178.755 176.600 -0.126 0.000 1.050 109 K CA 1.896 58.153 56.287 -0.049 0.000 0.934 109 K CB -0.229 32.312 32.500 0.068 0.000 0.718 109 K HN 0.524 nan 8.250 nan 0.000 0.443 110 Q N -0.306 119.447 119.800 -0.079 0.000 2.119 110 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 110 Q C 2.150 178.086 176.000 -0.108 0.000 0.972 110 Q CA 1.364 57.121 55.803 -0.075 0.000 0.847 110 Q CB -0.191 28.516 28.738 -0.051 0.000 0.903 110 Q HN 0.452 nan 8.270 nan 0.000 0.433 111 A N 1.115 123.863 122.820 -0.119 0.000 1.898 111 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 111 A C 2.169 179.646 177.584 -0.179 0.000 1.181 111 A CA 0.952 52.914 52.037 -0.124 0.000 0.620 111 A CB -0.608 18.328 19.000 -0.107 0.000 0.819 111 A HN 0.262 nan 8.150 nan 0.000 0.442 112 I N -0.217 120.197 120.570 -0.260 0.000 2.179 112 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 112 I C 2.449 178.358 176.117 -0.347 0.000 1.088 112 I CA 1.399 62.468 61.300 -0.384 0.000 1.357 112 I CB -0.356 37.239 38.000 -0.675 0.000 1.051 112 I HN 0.330 nan 8.210 nan 0.000 0.409 113 E N 0.869 120.887 120.200 -0.302 0.000 2.160 113 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 113 E C 2.212 178.751 176.600 -0.101 0.000 0.991 113 E CA 1.448 57.759 56.400 -0.148 0.000 0.810 113 E CB -0.234 29.425 29.700 -0.067 0.000 0.742 113 E HN 0.529 nan 8.360 nan 0.000 0.466 114 A N -0.032 122.723 122.820 -0.109 0.000 2.168 114 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 114 A C 1.740 179.266 177.584 -0.095 0.000 1.152 114 A CA 1.360 53.348 52.037 -0.081 0.000 0.716 114 A CB 0.027 18.986 19.000 -0.069 0.000 0.794 114 A HN 0.342 nan 8.150 nan 0.000 0.465 115 G N -2.886 105.822 108.800 -0.153 0.000 2.273 115 G HA2 0.261 4.221 3.960 -0.000 0.000 0.162 115 G HA3 0.261 4.221 3.960 -0.000 0.000 0.162 115 G C 0.312 174.976 174.900 -0.393 0.000 1.006 115 G CA 0.020 44.995 45.100 -0.208 0.000 0.704 115 G HN 1.296 nan 8.290 nan 0.000 0.487 116 A N -0.289 122.339 122.820 -0.320 0.000 2.351 116 A HA 0.696 5.016 4.320 -0.000 0.000 0.257 116 A C 0.703 178.044 177.584 -0.405 0.000 1.087 116 A CA 0.807 52.663 52.037 -0.301 0.000 0.798 116 A CB 0.308 19.215 19.000 -0.156 0.000 1.033 116 A HN 0.542 nan 8.150 nan 0.000 0.488 117 H N -0.029 119.040 119.070 -0.001 0.000 2.885 117 H HA 0.446 5.002 4.556 -0.000 0.000 0.260 117 H C -0.505 174.826 175.328 0.004 0.000 0.985 117 H CA 0.285 56.348 56.048 0.024 0.000 1.210 117 H CB 0.422 30.238 29.762 0.090 0.000 1.466 117 H HN 0.453 nan 8.280 nan 0.000 0.493 118 I N 1.121 121.737 120.570 0.076 0.000 2.692 118 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 118 I C -1.076 175.029 176.117 -0.020 0.000 1.200 118 I CA -0.719 60.594 61.300 0.022 0.000 1.036 118 I CB 3.150 41.150 38.000 0.001 0.000 1.258 118 I HN -0.056 nan 8.210 nan 0.000 0.421 119 I N 4.640 125.193 120.570 -0.029 0.000 2.315 119 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 119 I C -0.221 175.864 176.117 -0.052 0.000 1.006 119 I CA -0.299 60.980 61.300 -0.036 0.000 1.265 119 I CB 1.136 39.124 38.000 -0.020 0.000 1.387 119 I HN 0.479 nan 8.210 nan 0.000 0.475 120 N N 5.352 124.021 118.700 -0.052 0.000 2.546 120 N HA 0.146 4.886 4.740 -0.000 0.000 0.238 120 N C -1.210 174.274 175.510 -0.042 0.000 0.984 120 N CA -0.394 52.616 53.050 -0.067 0.000 0.935 120 N CB 0.670 39.113 38.487 -0.073 0.000 1.122 120 N HN 0.399 nan 8.380 nan 0.000 0.510 121 D N 3.419 123.793 120.400 -0.045 0.000 2.427 121 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 121 D C 1.532 177.787 176.300 -0.075 0.000 1.076 121 D CA -0.652 53.351 54.000 0.005 0.000 0.849 121 D CB 0.552 41.377 40.800 0.042 0.000 1.052 121 D HN 0.621 nan 8.370 nan 0.000 0.515 122 I N 0.036 120.534 120.570 -0.121 0.000 3.010 122 I HA 0.055 4.225 4.170 -0.000 0.000 0.271 122 I C 0.518 176.249 176.117 -0.643 0.000 1.293 122 I CA 0.622 61.647 61.300 -0.459 0.000 1.452 122 I CB -0.147 37.492 38.000 -0.602 0.000 1.082 122 I HN 0.258 nan 8.210 nan 0.000 0.484 123 W N 1.592 122.781 121.300 -0.185 0.000 2.870 123 W HA 0.479 5.139 4.660 -0.000 0.000 0.358 123 W C 1.555 177.990 176.519 -0.139 0.000 1.043 123 W CA 0.103 57.331 57.345 -0.195 0.000 1.692 123 W CB 0.631 29.966 29.460 -0.209 0.000 1.100 123 W HN 0.201 nan 8.180 nan 0.000 0.557 124 G N 1.782 110.605 108.800 0.039 0.000 2.393 124 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.299 124 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.299 124 G C 0.946 175.865 174.900 0.031 0.000 0.990 124 G CA 0.269 45.372 45.100 0.004 0.000 1.118 124 G HN 1.202 nan 8.290 nan 0.000 0.513 125 A N -1.702 121.155 122.820 0.061 0.000 2.861 125 A HA -0.257 4.063 4.320 -0.000 0.000 0.261 125 A C 1.704 179.309 177.584 0.035 0.000 1.351 125 A CA 2.530 54.593 52.037 0.043 0.000 0.904 125 A CB -1.674 17.327 19.000 0.003 0.000 1.076 125 A HN 0.971 nan 8.150 nan 0.000 0.729 126 K N -1.376 119.063 120.400 0.065 0.000 2.348 126 K HA 0.405 4.725 4.320 -0.000 0.000 0.194 126 K C 2.278 178.835 176.600 -0.071 0.000 1.052 126 K CA 0.761 57.056 56.287 0.014 0.000 1.004 126 K CB 0.032 32.564 32.500 0.054 0.000 0.873 126 K HN 0.682 nan 8.250 nan 0.000 0.523 127 A N 1.598 124.367 122.820 -0.085 0.000 1.874 127 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 127 A C 0.466 178.006 177.584 -0.073 0.000 1.189 127 A CA 1.005 52.901 52.037 -0.235 0.000 0.615 127 A CB 0.154 18.961 19.000 -0.322 0.000 0.830 127 A HN 0.151 nan 8.150 nan 0.000 0.443 128 E N -0.842 119.370 120.200 0.019 0.000 2.580 128 E HA 0.216 4.566 4.350 -0.000 0.000 0.248 128 E C -2.365 174.246 176.600 0.017 0.000 1.018 128 E CA -1.780 54.632 56.400 0.019 0.000 0.775 128 E CB 1.598 31.326 29.700 0.047 0.000 1.378 128 E HN 0.119 nan 8.360 nan 0.000 0.401 129 P HA -0.218 nan 4.420 nan 0.000 0.218 129 P C 1.166 178.466 177.300 0.000 0.000 1.146 129 P CA 0.955 64.052 63.100 -0.005 0.000 0.813 129 P CB 0.304 31.994 31.700 -0.017 0.000 0.778 130 K N -0.593 119.808 120.400 0.001 0.000 2.281 130 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 130 K C 1.969 178.580 176.600 0.017 0.000 1.046 130 K CA 0.746 57.035 56.287 0.004 0.000 0.938 130 K CB -1.253 31.246 32.500 -0.002 0.000 0.737 130 K HN 0.298 nan 8.250 nan 0.000 0.458 131 I N 0.645 121.229 120.570 0.023 0.000 2.335 131 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 131 I C 1.910 178.049 176.117 0.037 0.000 1.129 131 I CA 1.082 62.402 61.300 0.033 0.000 1.402 131 I CB -0.025 37.999 38.000 0.039 0.000 1.069 131 I HN 0.102 nan 8.210 nan 0.000 0.424 132 A N 0.065 122.899 122.820 0.023 0.000 1.930 132 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 132 A C 2.121 179.723 177.584 0.030 0.000 1.175 132 A CA 1.575 53.622 52.037 0.017 0.000 0.627 132 A CB -0.540 18.458 19.000 -0.003 0.000 0.815 132 A HN 0.528 nan 8.150 nan 0.000 0.443 133 E N -0.310 119.907 120.200 0.028 0.000 2.110 133 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 133 E C 1.959 178.604 176.600 0.074 0.000 0.988 133 E CA 1.178 57.598 56.400 0.033 0.000 0.804 133 E CB -0.258 29.447 29.700 0.008 0.000 0.745 133 E HN 0.406 nan 8.360 nan 0.000 0.458 134 V N 1.517 121.489 119.914 0.097 0.000 2.261 134 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 134 V C 2.376 178.629 176.094 0.264 0.000 1.047 134 V CA 1.952 64.374 62.300 0.202 0.000 1.015 134 V CB -0.786 31.142 31.823 0.175 0.000 0.642 134 V HN 0.329 nan 8.190 nan 0.000 0.446 135 A N 0.051 122.962 122.820 0.152 0.000 1.865 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 135 A C 2.448 180.101 177.584 0.115 0.000 1.191 135 A CA 2.508 54.620 52.037 0.125 0.000 0.623 135 A CB -1.017 18.018 19.000 0.058 0.000 0.826 135 A HN 0.612 nan 8.150 nan 0.000 0.444 136 A N -1.320 121.548 122.820 0.079 0.000 1.908 136 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 136 A C 2.175 179.779 177.584 0.034 0.000 1.181 136 A CA 1.925 53.990 52.037 0.047 0.000 0.627 136 A CB -1.004 18.017 19.000 0.035 0.000 0.818 136 A HN 0.806 nan 8.150 nan 0.000 0.445 137 H N -2.368 116.668 119.070 -0.057 0.000 2.389 137 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 137 H C 1.390 176.550 175.328 -0.279 0.000 1.081 137 H CA 1.837 57.766 56.048 -0.200 0.000 1.345 137 H CB -0.022 29.547 29.762 -0.321 0.000 1.393 137 H HN 0.565 nan 8.280 nan 0.000 0.520 138 Y N 0.525 120.782 120.300 -0.071 0.000 2.511 138 Y HA 0.052 4.602 4.550 -0.000 0.000 0.279 138 Y C 0.667 176.518 175.900 -0.082 0.000 1.157 138 Y CA 0.728 58.761 58.100 -0.113 0.000 1.300 138 Y CB 0.187 38.645 38.460 -0.004 0.000 1.052 138 Y HN 0.248 nan 8.280 nan 0.000 0.529 139 D N -0.091 120.337 120.400 0.047 0.000 2.772 139 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 139 D C -0.590 175.750 176.300 0.066 0.000 1.143 139 D CA 0.780 54.800 54.000 0.033 0.000 0.700 139 D CB -1.075 39.723 40.800 -0.003 0.000 1.076 139 D HN 0.134 nan 8.370 nan 0.000 0.430 140 V N -3.379 116.590 119.914 0.091 0.000 2.716 140 V HA 0.855 4.975 4.120 -0.000 0.000 0.304 140 V C -2.164 173.960 176.094 0.051 0.000 1.053 140 V CA -1.822 60.525 62.300 0.079 0.000 0.984 140 V CB 1.618 33.487 31.823 0.077 0.000 1.021 140 V HN -0.076 nan 8.190 nan 0.000 0.467 141 P HA 0.386 nan 4.420 nan 0.000 0.268 141 P C -0.625 176.667 177.300 -0.013 0.000 1.205 141 P CA 0.196 63.306 63.100 0.016 0.000 0.771 141 P CB 0.533 32.241 31.700 0.013 0.000 0.858 142 I N 2.958 123.507 120.570 -0.035 0.000 2.498 142 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 142 I C -0.919 175.144 176.117 -0.091 0.000 1.032 142 I CA -1.236 60.032 61.300 -0.053 0.000 1.073 142 I CB 1.217 39.197 38.000 -0.034 0.000 1.251 142 I HN 0.146 nan 8.210 nan 0.000 0.426 143 I N 7.940 128.444 120.570 -0.110 0.000 2.312 143 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 143 I C -0.620 175.432 176.117 -0.108 0.000 1.031 143 I CA -0.277 60.941 61.300 -0.137 0.000 1.293 143 I CB 0.939 38.834 38.000 -0.175 0.000 1.403 143 I HN 0.366 nan 8.210 nan 0.000 0.484 144 L N 7.456 128.616 121.223 -0.105 0.000 2.272 144 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 144 L C -0.015 176.801 176.870 -0.090 0.000 1.045 144 L CA -0.154 54.632 54.840 -0.090 0.000 0.842 144 L CB 0.877 42.880 42.059 -0.094 0.000 1.224 144 L HN 0.638 nan 8.230 nan 0.000 0.430 145 M N 3.185 122.707 119.600 -0.130 0.000 2.274 145 M HA 0.224 4.704 4.480 -0.000 0.000 0.344 145 M C 0.140 176.350 176.300 -0.149 0.000 1.161 145 M CA -0.460 54.740 55.300 -0.166 0.000 1.126 145 M CB 1.010 33.425 32.600 -0.309 0.000 1.522 145 M HN 0.541 nan 8.290 nan 0.000 0.461 146 H N 4.578 123.556 119.070 -0.153 0.000 2.929 146 H HA 0.171 4.727 4.556 -0.000 0.000 0.317 146 H C -1.391 173.825 175.328 -0.188 0.000 1.031 146 H CA 0.641 56.625 56.048 -0.106 0.000 1.466 146 H CB 0.526 30.266 29.762 -0.038 0.000 1.482 146 H HN 0.662 nan 8.280 nan 0.000 0.561 147 N N 3.086 121.278 118.700 -0.848 0.000 2.823 147 N HA 0.312 5.052 4.740 -0.000 0.000 0.251 147 N C -1.536 173.687 175.510 -0.478 0.000 1.392 147 N CA -0.626 51.994 53.050 -0.717 0.000 0.864 147 N CB 2.057 39.939 38.487 -1.007 0.000 1.481 147 N HN 0.887 nan 8.380 nan 0.000 0.508 148 R N -1.067 119.312 120.500 -0.202 0.000 2.741 148 R HA 0.358 4.698 4.340 -0.000 0.000 0.276 148 R C -0.999 175.400 176.300 0.165 0.000 1.028 148 R CA -0.677 55.465 56.100 0.070 0.000 0.865 148 R CB 0.009 30.296 30.300 -0.023 0.000 1.268 148 R HN 0.342 nan 8.270 nan 0.000 0.475 149 D N -0.195 120.297 120.400 0.154 0.000 2.325 149 D HA 0.082 4.722 4.640 -0.000 0.000 0.225 149 D C -0.678 175.648 176.300 0.044 0.000 1.096 149 D CA -0.073 54.006 54.000 0.132 0.000 0.844 149 D CB -0.465 40.383 40.800 0.079 0.000 0.925 149 D HN 0.591 nan 8.370 nan 0.000 0.513 150 N N -1.615 117.080 118.700 -0.009 0.000 2.610 150 N HA 0.349 5.089 4.740 -0.000 0.000 0.264 150 N C -0.415 175.025 175.510 -0.117 0.000 1.348 150 N CA -0.894 52.121 53.050 -0.057 0.000 0.819 150 N CB 1.175 39.609 38.487 -0.089 0.000 1.521 150 N HN -0.161 nan 8.380 nan 0.000 0.497 151 M N -0.035 119.512 119.600 -0.088 0.000 2.673 151 M HA 0.256 4.736 4.480 -0.000 0.000 0.334 151 M C -0.820 175.410 176.300 -0.116 0.000 1.211 151 M CA -0.272 55.008 55.300 -0.034 0.000 0.962 151 M CB -0.630 32.030 32.600 0.101 0.000 1.343 151 M HN 0.462 nan 8.290 nan 0.000 0.511 152 N N 0.889 119.408 118.700 -0.301 0.000 2.558 152 N HA 0.295 5.035 4.740 -0.000 0.000 0.233 152 N C -1.586 173.767 175.510 -0.262 0.000 1.038 152 N CA -0.168 52.772 53.050 -0.182 0.000 0.934 152 N CB 0.491 38.912 38.487 -0.110 0.000 1.175 152 N HN 0.157 nan 8.380 nan 0.000 0.512 153 Y N 0.420 120.736 120.300 0.027 0.000 2.352 153 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 153 Y C 1.485 177.396 175.900 0.018 0.000 0.992 153 Y CA -0.968 57.148 58.100 0.027 0.000 1.100 153 Y CB 1.587 40.060 38.460 0.021 0.000 1.192 153 Y HN 0.353 nan 8.280 nan 0.000 0.458 154 R N 2.167 122.766 120.500 0.165 0.000 2.062 154 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 154 R C -0.388 175.970 176.300 0.097 0.000 1.128 154 R CA 1.516 57.678 56.100 0.103 0.000 0.960 154 R CB 0.079 30.423 30.300 0.073 0.000 0.855 154 R HN 0.883 nan 8.270 nan 0.000 0.432 155 N N -0.089 118.676 118.700 0.109 0.000 2.599 155 N HA 0.008 4.748 4.740 -0.000 0.000 0.283 155 N C 0.205 175.738 175.510 0.038 0.000 1.160 155 N CA -0.314 52.767 53.050 0.052 0.000 0.869 155 N CB 1.130 39.639 38.487 0.036 0.000 1.448 155 N HN 0.031 nan 8.380 nan 0.000 0.535 156 L N 4.213 125.408 121.223 -0.048 0.000 1.978 156 L HA -0.162 4.178 4.340 -0.000 0.000 0.218 156 L C 1.665 178.406 176.870 -0.214 0.000 1.075 156 L CA 2.037 56.718 54.840 -0.266 0.000 0.767 156 L CB -0.272 41.559 42.059 -0.380 0.000 0.890 156 L HN 0.733 nan 8.230 nan 0.000 0.434 157 M N -0.861 118.654 119.600 -0.142 0.000 2.200 157 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 157 M C 2.418 178.679 176.300 -0.065 0.000 1.066 157 M CA 1.578 56.806 55.300 -0.120 0.000 1.127 157 M CB -1.849 30.702 32.600 -0.082 0.000 1.379 157 M HN 0.463 nan 8.290 nan 0.000 0.420 158 A N 0.623 123.429 122.820 -0.024 0.000 1.898 158 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 158 A C 1.898 179.507 177.584 0.042 0.000 1.181 158 A CA 1.854 53.898 52.037 0.012 0.000 0.620 158 A CB -0.675 18.338 19.000 0.021 0.000 0.819 158 A HN 0.367 nan 8.150 nan 0.000 0.442 159 D N -0.311 120.134 120.400 0.075 0.000 2.117 159 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 159 D C 2.034 178.409 176.300 0.126 0.000 0.987 159 D CA 1.415 55.507 54.000 0.154 0.000 0.829 159 D CB -0.376 40.622 40.800 0.330 0.000 0.961 159 D HN 0.487 nan 8.370 nan 0.000 0.460 160 M N -0.110 119.464 119.600 -0.042 0.000 2.086 160 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 160 M C 2.300 178.557 176.300 -0.072 0.000 1.067 160 M CA 1.076 56.189 55.300 -0.311 0.000 1.116 160 M CB -0.185 32.098 32.600 -0.529 0.000 1.348 160 M HN -0.020 nan 8.290 nan 0.000 0.407 161 I N 0.194 120.756 120.570 -0.013 0.000 2.179 161 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 161 I C 2.743 178.940 176.117 0.133 0.000 1.088 161 I CA 1.326 62.663 61.300 0.062 0.000 1.357 161 I CB -0.581 37.445 38.000 0.043 0.000 1.051 161 I HN 0.270 nan 8.210 nan 0.000 0.409 162 A N 0.660 123.555 122.820 0.126 0.000 1.884 162 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 162 A C 1.972 179.674 177.584 0.197 0.000 1.197 162 A CA 2.460 54.598 52.037 0.167 0.000 0.637 162 A CB -0.794 18.284 19.000 0.130 0.000 0.827 162 A HN 0.394 nan 8.150 nan 0.000 0.450 163 D N -0.123 120.397 120.400 0.201 0.000 2.117 163 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 163 D C 1.964 178.378 176.300 0.189 0.000 0.987 163 D CA 1.125 55.257 54.000 0.220 0.000 0.829 163 D CB -0.423 40.604 40.800 0.377 0.000 0.961 163 D HN 0.467 nan 8.370 nan 0.000 0.460 164 L N -0.254 121.093 121.223 0.206 0.000 2.083 164 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 164 L C 2.461 179.402 176.870 0.118 0.000 1.083 164 L CA 0.929 55.855 54.840 0.143 0.000 0.752 164 L CB -0.422 41.715 42.059 0.131 0.000 0.899 164 L HN 0.057 nan 8.230 nan 0.000 0.433 165 Y N 1.213 121.552 120.300 0.065 0.000 2.181 165 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 165 Y C 2.292 178.218 175.900 0.043 0.000 1.146 165 Y CA 1.573 59.709 58.100 0.059 0.000 1.164 165 Y CB -0.308 38.195 38.460 0.072 0.000 0.982 165 Y HN 0.244 nan 8.280 nan 0.000 0.515 166 D N -0.760 119.586 120.400 -0.091 0.000 2.158 166 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 166 D C 2.330 178.530 176.300 -0.166 0.000 0.995 166 D CA 1.690 55.603 54.000 -0.144 0.000 0.846 166 D CB -0.304 40.489 40.800 -0.011 0.000 0.941 166 D HN 0.322 nan 8.370 nan 0.000 0.456 167 S N 0.081 115.718 115.700 -0.105 0.000 2.368 167 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 167 S C 2.184 176.688 174.600 -0.160 0.000 1.029 167 S CA 0.317 58.459 58.200 -0.096 0.000 0.988 167 S CB -0.062 63.106 63.200 -0.053 0.000 0.838 167 S HN 0.238 nan 8.310 nan 0.000 0.462 168 I N 1.302 121.740 120.570 -0.220 0.000 2.208 168 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 168 I C 2.470 178.425 176.117 -0.271 0.000 1.097 168 I CA 1.228 62.375 61.300 -0.255 0.000 1.363 168 I CB -0.227 37.652 38.000 -0.203 0.000 1.051 168 I HN 0.172 nan 8.210 nan 0.000 0.413 169 K N 1.571 121.703 120.400 -0.447 0.000 2.032 169 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 169 K C 1.855 178.352 176.600 -0.171 0.000 1.048 169 K CA 1.704 57.786 56.287 -0.342 0.000 0.927 169 K CB -0.413 31.825 32.500 -0.437 0.000 0.712 169 K HN 0.244 nan 8.250 nan 0.000 0.441 170 I N 0.431 120.912 120.570 -0.148 0.000 2.151 170 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 170 I C 2.321 178.398 176.117 -0.068 0.000 1.080 170 I CA 1.473 62.721 61.300 -0.086 0.000 1.339 170 I CB -0.476 37.484 38.000 -0.067 0.000 1.039 170 I HN 0.278 nan 8.210 nan 0.000 0.409 171 A N 0.667 123.439 122.820 -0.081 0.000 1.877 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 171 A C 2.320 179.879 177.584 -0.042 0.000 1.186 171 A CA 1.738 53.739 52.037 -0.059 0.000 0.620 171 A CB -0.451 18.501 19.000 -0.081 0.000 0.822 171 A HN 0.318 nan 8.150 nan 0.000 0.443 172 K N -0.485 119.887 120.400 -0.047 0.000 2.097 172 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 172 K C 1.360 177.955 176.600 -0.010 0.000 1.050 172 K CA 1.321 57.600 56.287 -0.014 0.000 0.938 172 K CB -0.163 32.344 32.500 0.012 0.000 0.718 172 K HN 0.325 nan 8.250 nan 0.000 0.442 173 D N 0.334 120.720 120.400 -0.023 0.000 2.263 173 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 173 D C 1.371 177.665 176.300 -0.011 0.000 0.971 173 D CA 0.869 54.860 54.000 -0.016 0.000 0.867 173 D CB 0.069 40.854 40.800 -0.026 0.000 0.929 173 D HN 0.230 nan 8.370 nan 0.000 0.492 174 A N -0.844 121.969 122.820 -0.013 0.000 2.238 174 A HA 0.465 4.785 4.320 -0.000 0.000 0.210 174 A C 1.693 179.277 177.584 0.001 0.000 1.179 174 A CA 0.928 52.962 52.037 -0.006 0.000 0.827 174 A CB 0.115 19.112 19.000 -0.005 0.000 0.856 174 A HN 0.214 nan 8.150 nan 0.000 0.488 175 G N -1.305 107.496 108.800 0.001 0.000 2.144 175 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 175 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 175 G C 0.104 175.007 174.900 0.006 0.000 0.988 175 G CA -0.062 45.041 45.100 0.005 0.000 0.659 175 G HN 0.714 nan 8.290 nan 0.000 0.522 176 V N 1.836 121.752 119.914 0.003 0.000 2.529 176 V HA 0.205 4.325 4.120 -0.000 0.000 0.292 176 V C 1.428 177.526 176.094 0.008 0.000 1.028 176 V CA 0.162 62.464 62.300 0.002 0.000 1.074 176 V CB 0.514 32.331 31.823 -0.010 0.000 0.958 176 V HN 0.431 nan 8.190 nan 0.000 0.481 177 R N 3.529 124.033 120.500 0.007 0.000 2.490 177 R HA 0.120 4.460 4.340 -0.000 0.000 0.280 177 R C 0.868 177.184 176.300 0.027 0.000 1.077 177 R CA -0.645 55.459 56.100 0.007 0.000 1.065 177 R CB 0.497 30.787 30.300 -0.017 0.000 1.003 177 R HN 0.666 nan 8.270 nan 0.000 0.470 178 D N 2.458 122.896 120.400 0.063 0.000 2.149 178 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 178 D C 1.134 177.489 176.300 0.093 0.000 1.001 178 D CA 1.771 55.880 54.000 0.182 0.000 0.849 178 D CB 0.190 41.082 40.800 0.153 0.000 0.939 178 D HN 0.544 nan 8.370 nan 0.000 0.449 179 E N 0.236 120.343 120.200 -0.155 0.000 2.333 179 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 179 E C 0.965 177.548 176.600 -0.028 0.000 1.007 179 E CA 0.528 56.709 56.400 -0.365 0.000 0.845 179 E CB -0.281 29.108 29.700 -0.519 0.000 0.766 179 E HN 0.381 nan 8.360 nan 0.000 0.507 180 N N -0.380 118.326 118.700 0.011 0.000 2.235 180 N HA 0.192 4.932 4.740 -0.000 0.000 0.209 180 N C -0.608 174.913 175.510 0.018 0.000 1.122 180 N CA -0.159 52.910 53.050 0.032 0.000 0.845 180 N CB 0.599 39.096 38.487 0.018 0.000 1.004 180 N HN 0.047 nan 8.380 nan 0.000 0.499 181 I N 1.539 122.134 120.570 0.042 0.000 2.336 181 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 181 I C -0.530 175.589 176.117 0.002 0.000 0.991 181 I CA -0.531 60.733 61.300 -0.060 0.000 1.227 181 I CB 1.340 39.148 38.000 -0.319 0.000 1.366 181 I HN -0.146 nan 8.210 nan 0.000 0.466 182 I N 6.737 127.267 120.570 -0.068 0.000 2.569 182 I HA 0.458 4.628 4.170 -0.000 0.000 0.296 182 I C -0.495 175.581 176.117 -0.068 0.000 1.028 182 I CA -0.527 60.744 61.300 -0.049 0.000 1.082 182 I CB 1.954 39.846 38.000 -0.179 0.000 1.264 182 I HN 0.326 nan 8.210 nan 0.000 0.429 183 L N 4.045 125.273 121.223 0.008 0.000 2.322 183 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 183 L C -1.002 175.878 176.870 0.018 0.000 1.012 183 L CA -0.676 54.169 54.840 0.009 0.000 0.815 183 L CB 1.848 43.951 42.059 0.073 0.000 1.295 183 L HN 0.526 nan 8.230 nan 0.000 0.438 184 D N 1.283 121.687 120.400 0.007 0.000 2.970 184 D HA 0.217 4.857 4.640 -0.000 0.000 0.230 184 D C -2.262 174.051 176.300 0.023 0.000 1.276 184 D CA -1.441 52.561 54.000 0.004 0.000 0.910 184 D CB 3.006 43.776 40.800 -0.050 0.000 1.590 184 D HN 0.136 nan 8.370 nan 0.000 0.551 185 P HA 0.074 nan 4.420 nan 0.000 0.239 185 P C 0.821 178.159 177.300 0.063 0.000 1.184 185 P CA 0.777 63.889 63.100 0.019 0.000 0.760 185 P CB 0.062 31.754 31.700 -0.013 0.000 0.884 186 G N 1.001 109.831 108.800 0.050 0.000 2.338 186 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 186 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 186 G C 0.134 175.164 174.900 0.216 0.000 1.040 186 G CA -0.510 44.638 45.100 0.081 0.000 1.004 186 G HN 0.235 nan 8.290 nan 0.000 0.509 187 I N 0.110 120.747 120.570 0.112 0.000 2.741 187 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 187 I C 1.765 177.897 176.117 0.025 0.000 1.192 187 I CA 1.942 63.224 61.300 -0.030 0.000 1.426 187 I CB -0.118 37.811 38.000 -0.118 0.000 1.367 187 I HN 1.332 nan 8.210 nan 0.000 0.563 188 G N 5.808 114.533 108.800 -0.125 0.000 2.175 188 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 188 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 188 G C -0.075 174.614 174.900 -0.352 0.000 0.982 188 G CA -0.465 44.511 45.100 -0.207 0.000 0.641 188 G HN 0.424 nan 8.290 nan 0.000 0.527 189 F N 0.067 119.969 119.950 -0.079 0.000 2.493 189 F HA 0.645 5.172 4.527 0.000 0.000 0.329 189 F C 0.969 176.742 175.800 -0.045 0.000 1.126 189 F CA -0.111 57.828 58.000 -0.103 0.000 0.937 189 F CB 2.081 40.958 39.000 -0.205 0.000 1.146 189 F HN 0.968 nan 8.300 nan 0.000 0.442 190 A N 2.395 125.286 122.820 0.118 0.000 2.783 190 A HA -0.256 4.064 4.320 -0.000 0.000 0.292 190 A C -0.202 177.526 177.584 0.240 0.000 1.495 190 A CA 1.118 53.241 52.037 0.145 0.000 0.787 190 A CB -2.228 16.851 19.000 0.132 0.000 1.017 190 A HN 0.693 nan 8.150 nan 0.000 0.516 191 K N -0.174 120.303 120.400 0.129 0.000 2.464 191 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 191 K C 0.359 176.965 176.600 0.010 0.000 0.933 191 K CA -0.170 56.170 56.287 0.089 0.000 0.801 191 K CB 1.746 34.233 32.500 -0.022 0.000 1.271 191 K HN 0.485 nan 8.250 nan 0.000 0.430 192 T N -1.337 113.223 114.554 0.009 0.000 2.766 192 T HA 0.130 4.480 4.350 -0.000 0.000 0.295 192 T C -1.690 172.961 174.700 -0.083 0.000 1.024 192 T CA -1.383 60.696 62.100 -0.036 0.000 1.018 192 T CB 0.366 69.221 68.868 -0.023 0.000 1.002 192 T HN 0.226 nan 8.240 nan 0.000 0.532 193 P HA -0.145 nan 4.420 nan 0.000 0.216 193 P C 1.468 178.733 177.300 -0.058 0.000 1.154 193 P CA 1.230 64.247 63.100 -0.139 0.000 0.865 193 P CB 0.054 31.427 31.700 -0.544 0.000 0.789 194 E N -0.197 119.963 120.200 -0.066 0.000 2.107 194 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 194 E C 2.166 178.740 176.600 -0.043 0.000 0.982 194 E CA 0.940 57.331 56.400 -0.014 0.000 0.809 194 E CB -0.511 29.190 29.700 0.001 0.000 0.756 194 E HN 0.456 nan 8.360 nan 0.000 0.459 195 Q N 0.556 120.312 119.800 -0.073 0.000 2.124 195 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 195 Q C 1.964 177.856 176.000 -0.179 0.000 0.977 195 Q CA 0.865 56.592 55.803 -0.127 0.000 0.850 195 Q CB -0.030 28.626 28.738 -0.136 0.000 0.901 195 Q HN 0.197 nan 8.270 nan 0.000 0.429 196 N N 0.477 119.048 118.700 -0.215 0.000 2.166 196 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 196 N C 1.775 177.096 175.510 -0.315 0.000 1.019 196 N CA 1.033 53.846 53.050 -0.395 0.000 0.856 196 N CB -0.122 37.954 38.487 -0.685 0.000 0.993 196 N HN 0.253 nan 8.380 nan 0.000 0.426 197 L N 1.028 122.193 121.223 -0.097 0.000 2.056 197 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 197 L C 2.464 179.328 176.870 -0.010 0.000 1.078 197 L CA 1.044 55.909 54.840 0.042 0.000 0.749 197 L CB -0.420 41.705 42.059 0.109 0.000 0.901 197 L HN 0.221 nan 8.230 nan 0.000 0.433 198 E N 0.553 120.724 120.200 -0.049 0.000 2.077 198 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 198 E C 2.210 178.759 176.600 -0.084 0.000 0.989 198 E CA 1.319 57.683 56.400 -0.061 0.000 0.800 198 E CB 0.004 29.658 29.700 -0.077 0.000 0.746 198 E HN 0.438 nan 8.360 nan 0.000 0.452 199 A N 0.973 123.715 122.820 -0.131 0.000 1.877 199 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 199 A C 2.194 179.728 177.584 -0.083 0.000 1.186 199 A CA 1.662 53.619 52.037 -0.135 0.000 0.620 199 A CB -0.453 18.437 19.000 -0.182 0.000 0.822 199 A HN 0.290 nan 8.150 nan 0.000 0.443 200 M N -0.813 118.745 119.600 -0.070 0.000 2.082 200 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 200 M C 2.188 178.496 176.300 0.012 0.000 1.069 200 M CA 1.954 57.252 55.300 -0.003 0.000 1.102 200 M CB -1.247 31.390 32.600 0.060 0.000 1.336 200 M HN 0.551 nan 8.290 nan 0.000 0.404 201 R N 0.150 120.654 120.500 0.007 0.000 2.159 201 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 201 R C 0.778 177.077 176.300 -0.002 0.000 1.131 201 R CA 1.258 57.363 56.100 0.008 0.000 0.982 201 R CB 0.055 30.358 30.300 0.005 0.000 0.868 201 R HN 0.428 nan 8.270 nan 0.000 0.453 202 N N -0.406 118.284 118.700 -0.016 0.000 2.241 202 N HA 0.040 4.780 4.740 -0.000 0.000 0.238 202 N C 0.775 176.275 175.510 -0.017 0.000 1.244 202 N CA -0.062 52.976 53.050 -0.020 0.000 0.880 202 N CB 0.655 39.120 38.487 -0.037 0.000 1.179 202 N HN 0.194 nan 8.380 nan 0.000 0.513 203 L N 1.589 122.808 121.223 -0.007 0.000 2.127 203 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 203 L C 2.575 179.457 176.870 0.020 0.000 1.089 203 L CA 1.329 56.171 54.840 0.004 0.000 0.757 203 L CB -0.084 41.987 42.059 0.020 0.000 0.899 203 L HN 0.226 nan 8.230 nan 0.000 0.434 204 E N 0.156 120.368 120.200 0.019 0.000 2.267 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 204 E C 1.612 178.224 176.600 0.021 0.000 0.998 204 E CA 1.280 57.694 56.400 0.023 0.000 0.830 204 E CB -0.410 29.298 29.700 0.014 0.000 0.751 204 E HN 0.626 nan 8.360 nan 0.000 0.491 205 Q N 0.328 120.135 119.800 0.011 0.000 2.291 205 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 205 Q C 2.408 178.426 176.000 0.029 0.000 0.970 205 Q CA 0.953 56.763 55.803 0.010 0.000 0.876 205 Q CB -0.134 28.602 28.738 -0.004 0.000 0.935 205 Q HN 0.376 nan 8.270 nan 0.000 0.455 206 L N 0.735 121.983 121.223 0.042 0.000 2.275 206 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 206 L C 1.483 178.420 176.870 0.112 0.000 1.119 206 L CA 0.336 55.221 54.840 0.075 0.000 0.790 206 L CB -0.478 41.630 42.059 0.082 0.000 0.919 206 L HN 0.249 nan 8.230 nan 0.000 0.443 207 N N 0.420 119.177 118.700 0.094 0.000 2.364 207 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 207 N C 1.982 177.536 175.510 0.073 0.000 1.022 207 N CA 1.537 54.649 53.050 0.102 0.000 0.883 207 N CB -0.457 38.067 38.487 0.061 0.000 0.965 207 N HN 0.388 nan 8.380 nan 0.000 0.438 208 V N -0.736 119.208 119.914 0.050 0.000 2.568 208 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 208 V C 1.934 178.058 176.094 0.050 0.000 1.072 208 V CA 1.261 63.578 62.300 0.028 0.000 1.084 208 V CB -0.982 30.849 31.823 0.013 0.000 0.676 208 V HN 0.169 nan 8.190 nan 0.000 0.469 209 L N 1.206 122.499 121.223 0.117 0.000 2.275 209 L HA 0.234 4.574 4.340 -0.000 0.000 0.215 209 L C 2.132 179.057 176.870 0.090 0.000 1.119 209 L CA 1.102 56.056 54.840 0.190 0.000 0.790 209 L CB -1.109 41.155 42.059 0.341 0.000 0.919 209 L HN 0.657 nan 8.230 nan 0.000 0.443 210 G N -1.285 107.548 108.800 0.056 0.000 2.141 210 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 210 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 210 G C -0.178 174.703 174.900 -0.031 0.000 0.984 210 G CA -0.344 44.723 45.100 -0.056 0.000 0.660 210 G HN 0.306 nan 8.290 nan 0.000 0.525 211 Y N -0.200 120.340 120.300 0.400 0.000 2.509 211 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 211 Y C -1.993 174.102 175.900 0.324 0.000 1.038 211 Y CA -2.615 55.697 58.100 0.354 0.000 1.089 211 Y CB 1.526 40.102 38.460 0.193 0.000 1.241 211 Y HN -0.055 nan 8.280 nan 0.000 0.468 212 P HA 0.083 nan 4.420 nan 0.000 0.269 212 P C -1.118 176.331 177.300 0.249 0.000 1.215 212 P CA -0.066 63.067 63.100 0.055 0.000 0.780 212 P CB 0.624 32.221 31.700 -0.172 0.000 0.898 213 V N 3.726 123.811 119.914 0.286 0.000 2.495 213 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 213 V C 0.006 176.285 176.094 0.308 0.000 1.031 213 V CA -0.675 61.769 62.300 0.240 0.000 0.871 213 V CB 1.596 33.538 31.823 0.199 0.000 0.988 213 V HN 0.400 nan 8.190 nan 0.000 0.432 214 L N 5.303 126.641 121.223 0.192 0.000 2.295 214 L HA 0.704 5.044 4.340 -0.000 0.000 0.285 214 L C -0.952 175.984 176.870 0.111 0.000 1.035 214 L CA -0.580 54.364 54.840 0.173 0.000 0.806 214 L CB 1.482 43.498 42.059 -0.072 0.000 1.214 214 L HN 0.638 nan 8.230 nan 0.000 0.426 215 L N 4.889 126.191 121.223 0.131 0.000 2.313 215 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 215 L C -0.127 176.803 176.870 0.100 0.000 1.013 215 L CA 0.051 54.954 54.840 0.104 0.000 0.816 215 L CB 1.541 43.665 42.059 0.109 0.000 1.236 215 L HN 0.613 nan 8.230 nan 0.000 0.419 216 G N 1.701 110.559 108.800 0.097 0.000 2.660 216 G HA2 0.466 4.426 3.960 -0.000 0.000 0.305 216 G HA3 0.466 4.426 3.960 -0.000 0.000 0.305 216 G C 0.191 175.189 174.900 0.164 0.000 1.329 216 G CA 0.262 45.431 45.100 0.115 0.000 1.000 216 G HN 0.748 nan 8.290 nan 0.000 0.514 217 T N -1.695 112.973 114.554 0.189 0.000 3.016 217 T HA 0.250 4.600 4.350 -0.000 0.000 0.271 217 T C 1.204 176.052 174.700 0.246 0.000 0.968 217 T CA 0.121 62.392 62.100 0.285 0.000 0.891 217 T CB 0.335 69.406 68.868 0.337 0.000 1.149 217 T HN 0.498 nan 8.240 nan 0.000 0.524 218 S N 2.171 117.993 115.700 0.203 0.000 2.670 218 S HA 0.125 4.595 4.470 -0.000 0.000 0.308 218 S C 0.937 175.670 174.600 0.221 0.000 1.232 218 S CA 0.125 58.461 58.200 0.227 0.000 1.126 218 S CB -0.570 62.815 63.200 0.309 0.000 0.897 218 S HN 0.570 nan 8.310 nan 0.000 0.508 219 R N 1.035 121.587 120.500 0.086 0.000 3.994 219 R HA -0.149 4.191 4.340 -0.000 0.000 0.403 219 R C 0.003 176.305 176.300 0.003 0.000 1.126 219 R CA 1.262 57.356 56.100 -0.010 0.000 1.143 219 R CB -1.647 28.578 30.300 -0.125 0.000 1.695 219 R HN 0.615 nan 8.270 nan 0.000 0.555 220 K N 0.299 120.738 120.400 0.065 0.000 2.149 220 K HA 0.086 4.406 4.320 -0.000 0.000 0.245 220 K C 1.444 178.084 176.600 0.066 0.000 1.024 220 K CA 0.606 56.965 56.287 0.119 0.000 0.899 220 K CB 0.499 33.174 32.500 0.292 0.000 1.038 220 K HN 0.167 nan 8.250 nan 0.000 0.496 221 S N 0.592 116.353 115.700 0.102 0.000 2.489 221 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 221 S C 1.789 176.468 174.600 0.132 0.000 0.995 221 S CA 0.597 58.840 58.200 0.072 0.000 0.934 221 S CB -0.533 62.692 63.200 0.042 0.000 0.771 221 S HN 0.667 nan 8.310 nan 0.000 0.522 222 F N 0.997 120.948 119.950 0.001 0.000 2.365 222 F HA 0.231 4.758 4.527 -0.000 0.000 0.300 222 F C 1.699 177.542 175.800 0.072 0.000 1.090 222 F CA 0.300 58.317 58.000 0.027 0.000 1.408 222 F CB -0.498 38.500 39.000 -0.003 0.000 1.060 222 F HN 0.141 nan 8.300 nan 0.000 0.534 223 I N 1.525 121.692 120.570 -0.672 0.000 2.286 223 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 223 I C 2.921 178.916 176.117 -0.205 0.000 1.104 223 I CA 1.297 62.269 61.300 -0.547 0.000 1.397 223 I CB -1.171 36.522 38.000 -0.511 0.000 1.072 223 I HN 0.350 nan 8.210 nan 0.000 0.417 224 G N 0.025 108.759 108.800 -0.110 0.000 2.442 224 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 224 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 224 G C 1.665 176.566 174.900 0.002 0.000 1.141 224 G CA 1.001 46.076 45.100 -0.042 0.000 0.763 224 G HN 0.454 nan 8.290 nan 0.000 0.554 225 H N 0.236 119.281 119.070 -0.041 0.000 2.357 225 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 225 H C 2.548 177.866 175.328 -0.016 0.000 1.082 225 H CA 1.523 57.566 56.048 -0.009 0.000 1.342 225 H CB 0.051 29.833 29.762 0.033 0.000 1.389 225 H HN 0.198 nan 8.280 nan 0.000 0.511 226 V N 1.378 121.279 119.914 -0.022 0.000 2.307 226 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 226 V C 2.838 178.869 176.094 -0.106 0.000 1.045 226 V CA 1.527 63.783 62.300 -0.073 0.000 1.024 226 V CB -0.427 31.385 31.823 -0.018 0.000 0.651 226 V HN 0.330 nan 8.190 nan 0.000 0.449 227 L N -0.433 120.733 121.223 -0.094 0.000 2.446 227 L HA 0.151 4.491 4.340 -0.000 0.000 0.219 227 L C 0.933 177.757 176.870 -0.077 0.000 1.116 227 L CA 0.534 55.325 54.840 -0.081 0.000 0.844 227 L CB -0.370 41.642 42.059 -0.078 0.000 0.970 227 L HN 0.416 nan 8.230 nan 0.000 0.457 228 D N 1.237 121.586 120.400 -0.085 0.000 2.697 228 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 228 D C -0.739 175.531 176.300 -0.050 0.000 1.152 228 D CA 0.703 54.663 54.000 -0.067 0.000 0.666 228 D CB -0.994 39.763 40.800 -0.071 0.000 1.037 228 D HN 0.154 nan 8.370 nan 0.000 0.423 229 L N 0.316 121.509 121.223 -0.049 0.000 2.401 229 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 229 L C -1.821 175.024 176.870 -0.041 0.000 0.991 229 L CA -1.909 52.904 54.840 -0.045 0.000 0.818 229 L CB 2.223 44.251 42.059 -0.051 0.000 1.321 229 L HN -0.084 nan 8.230 nan 0.000 0.413 230 P HA 0.011 nan 4.420 nan 0.000 0.274 230 P C 0.804 178.076 177.300 -0.047 0.000 1.256 230 P CA -0.282 62.797 63.100 -0.036 0.000 0.795 230 P CB 1.312 32.993 31.700 -0.032 0.000 1.038 231 V N 0.823 120.707 119.914 -0.050 0.000 2.453 231 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 231 V C 2.139 178.183 176.094 -0.082 0.000 1.068 231 V CA 2.561 64.820 62.300 -0.069 0.000 1.070 231 V CB -1.170 30.609 31.823 -0.073 0.000 0.664 231 V HN 0.723 nan 8.190 nan 0.000 0.461 232 E N -0.643 119.516 120.200 -0.067 0.000 2.482 232 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 232 E C 0.934 177.502 176.600 -0.053 0.000 1.047 232 E CA 0.662 57.023 56.400 -0.064 0.000 0.869 232 E CB -0.157 29.511 29.700 -0.052 0.000 0.836 232 E HN 0.666 nan 8.360 nan 0.000 0.520 233 E N 1.077 121.247 120.200 -0.051 0.000 2.651 233 E HA 0.216 4.565 4.350 -0.000 0.000 0.213 233 E C 0.244 176.814 176.600 -0.051 0.000 1.028 233 E CA -0.138 56.235 56.400 -0.044 0.000 1.183 233 E CB 0.468 30.145 29.700 -0.039 0.000 1.188 233 E HN 0.257 nan 8.360 nan 0.000 0.444 234 R N 0.105 120.571 120.500 -0.057 0.000 2.543 234 R HA 0.276 4.616 4.340 -0.000 0.000 0.323 234 R C 1.858 178.128 176.300 -0.051 0.000 1.002 234 R CA -0.099 55.962 56.100 -0.066 0.000 1.106 234 R CB 0.435 30.686 30.300 -0.081 0.000 1.280 234 R HN 0.097 nan 8.270 nan 0.000 0.549 235 L N 1.043 122.245 121.223 -0.035 0.000 2.056 235 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 235 L C 1.422 178.283 176.870 -0.015 0.000 1.078 235 L CA 1.776 56.606 54.840 -0.016 0.000 0.749 235 L CB 0.188 42.241 42.059 -0.010 0.000 0.901 235 L HN 0.097 nan 8.230 nan 0.000 0.433 236 E N -0.140 120.045 120.200 -0.024 0.000 2.047 236 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 236 E C 2.031 178.611 176.600 -0.033 0.000 0.987 236 E CA 1.233 57.619 56.400 -0.023 0.000 0.799 236 E CB -0.599 29.086 29.700 -0.025 0.000 0.752 236 E HN 0.594 nan 8.360 nan 0.000 0.449 237 G N -0.025 108.741 108.800 -0.057 0.000 2.418 237 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 237 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 237 G C 1.642 176.492 174.900 -0.083 0.000 1.158 237 G CA 1.407 46.453 45.100 -0.089 0.000 0.771 237 G HN 0.236 nan 8.290 nan 0.000 0.545 238 T N 1.009 115.530 114.554 -0.056 0.000 2.746 238 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 238 T C 2.505 177.217 174.700 0.020 0.000 1.039 238 T CA 1.458 63.553 62.100 -0.008 0.000 1.142 238 T CB -0.613 68.271 68.868 0.026 0.000 0.866 238 T HN 0.357 nan 8.240 nan 0.000 0.444 239 G N 1.316 110.123 108.800 0.012 0.000 2.446 239 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 239 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 239 G C 1.860 176.773 174.900 0.021 0.000 1.168 239 G CA 1.014 46.126 45.100 0.019 0.000 0.771 239 G HN 0.587 nan 8.290 nan 0.000 0.551 240 A N 0.681 123.507 122.820 0.010 0.000 1.940 240 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 240 A C 2.670 180.279 177.584 0.042 0.000 1.176 240 A CA 3.010 55.057 52.037 0.018 0.000 0.631 240 A CB -1.190 17.813 19.000 0.004 0.000 0.814 240 A HN 0.619 nan 8.150 nan 0.000 0.446 241 T N -2.856 111.731 114.554 0.054 0.000 2.777 241 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 241 T C 1.707 176.467 174.700 0.100 0.000 1.040 241 T CA 1.476 63.642 62.100 0.110 0.000 1.141 241 T CB -0.806 68.173 68.868 0.185 0.000 0.868 241 T HN 0.060 nan 8.240 nan 0.000 0.444 242 V N 1.219 121.181 119.914 0.081 0.000 2.295 242 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 242 V C 3.204 179.333 176.094 0.060 0.000 1.049 242 V CA 1.817 64.162 62.300 0.074 0.000 1.024 242 V CB -0.958 30.903 31.823 0.065 0.000 0.648 242 V HN 0.693 nan 8.190 nan 0.000 0.447 243 C N -0.648 118.681 119.300 0.048 0.000 2.413 243 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 243 C C 2.617 177.632 174.990 0.042 0.000 1.236 243 C CA 1.069 60.111 59.018 0.039 0.000 1.735 243 C CB -1.096 26.661 27.740 0.030 0.000 2.031 243 C HN 0.592 nan 8.230 nan 0.000 0.474 244 L N 1.862 123.115 121.223 0.050 0.000 2.056 244 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 244 L C 2.467 179.369 176.870 0.053 0.000 1.078 244 L CA 2.284 57.153 54.840 0.050 0.000 0.749 244 L CB -1.356 40.738 42.059 0.058 0.000 0.901 244 L HN 0.337 nan 8.230 nan 0.000 0.433 245 G N -0.073 108.767 108.800 0.066 0.000 2.476 245 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 245 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 245 G C 1.627 176.563 174.900 0.060 0.000 1.164 245 G CA 1.407 46.549 45.100 0.069 0.000 0.768 245 G HN 0.481 nan 8.290 nan 0.000 0.560 246 I N 0.115 120.717 120.570 0.052 0.000 2.252 246 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 246 I C 2.699 178.835 176.117 0.033 0.000 1.102 246 I CA 1.006 62.331 61.300 0.041 0.000 1.385 246 I CB -0.211 37.809 38.000 0.033 0.000 1.064 246 I HN 0.142 nan 8.210 nan 0.000 0.414 247 E N 1.787 122.005 120.200 0.030 0.000 2.160 247 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 247 E C 1.774 178.389 176.600 0.024 0.000 0.991 247 E CA 1.389 57.802 56.400 0.023 0.000 0.810 247 E CB 0.058 29.771 29.700 0.021 0.000 0.742 247 E HN 0.437 nan 8.360 nan 0.000 0.466 248 K N -1.275 119.144 120.400 0.033 0.000 2.487 248 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 248 K C 0.882 177.508 176.600 0.043 0.000 1.027 248 K CA 0.508 56.815 56.287 0.034 0.000 1.054 248 K CB 0.416 32.938 32.500 0.036 0.000 0.824 248 K HN 0.251 nan 8.250 nan 0.000 0.510 249 G N 1.484 110.313 108.800 0.049 0.000 2.138 249 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.193 249 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.193 249 G C 0.333 175.294 174.900 0.101 0.000 0.998 249 G CA -0.214 44.924 45.100 0.064 0.000 0.668 249 G HN 0.387 nan 8.290 nan 0.000 0.516 250 C N -0.393 118.963 119.300 0.094 0.000 2.676 250 C HA 0.754 5.214 4.460 -0.000 0.000 0.416 250 C C 1.492 176.527 174.990 0.076 0.000 1.299 250 C CA 0.180 59.269 59.018 0.118 0.000 2.048 250 C CB 1.142 28.954 27.740 0.120 0.000 2.713 250 C HN 0.390 nan 8.230 nan 0.000 0.624 251 E N 0.434 120.668 120.200 0.056 0.000 2.364 251 E HA 0.298 4.648 4.350 -0.000 0.000 0.196 251 E C -0.288 175.982 176.600 -0.549 0.000 0.990 251 E CA 0.631 56.881 56.400 -0.250 0.000 0.886 251 E CB 0.116 29.578 29.700 -0.396 0.000 0.866 251 E HN 0.759 nan 8.360 nan 0.000 0.493 252 F N -0.641 119.313 119.950 0.008 0.000 2.588 252 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 252 F C -0.467 175.350 175.800 0.027 0.000 1.069 252 F CA -1.777 56.230 58.000 0.012 0.000 0.931 252 F CB 1.491 40.489 39.000 -0.003 0.000 1.260 252 F HN -0.330 nan 8.300 nan 0.000 0.465 253 V N -0.267 119.782 119.914 0.226 0.000 2.709 253 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 253 V C -0.874 175.290 176.094 0.117 0.000 1.062 253 V CA -1.044 61.345 62.300 0.148 0.000 0.901 253 V CB 1.845 33.732 31.823 0.108 0.000 1.003 253 V HN 0.895 nan 8.190 nan 0.000 0.425 254 R N 3.394 123.942 120.500 0.078 0.000 2.215 254 R HA 0.794 5.134 4.340 -0.000 0.000 0.336 254 R C -0.932 175.369 176.300 0.002 0.000 0.996 254 R CA -0.298 55.817 56.100 0.025 0.000 0.847 254 R CB 1.522 31.825 30.300 0.006 0.000 1.127 254 R HN 1.173 nan 8.270 nan 0.000 0.465 255 V N 1.239 121.134 119.914 -0.032 0.000 3.007 255 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 255 V C -0.276 175.775 176.094 -0.072 0.000 1.120 255 V CA -0.757 61.538 62.300 -0.007 0.000 0.980 255 V CB 2.008 33.860 31.823 0.049 0.000 1.033 255 V HN 0.879 nan 8.190 nan 0.000 0.429 256 H N 0.192 119.294 119.070 0.052 0.000 2.431 256 H HA 0.261 4.817 4.556 -0.000 0.000 0.295 256 H C 0.217 175.580 175.328 0.059 0.000 1.038 256 H CA 1.259 57.346 56.048 0.066 0.000 1.360 256 H CB 0.286 30.084 29.762 0.059 0.000 1.433 256 H HN 0.730 nan 8.280 nan 0.000 0.536 257 D N 1.753 122.261 120.400 0.180 0.000 2.522 257 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 257 D C 0.751 177.087 176.300 0.060 0.000 1.149 257 D CA 0.033 54.095 54.000 0.103 0.000 0.981 257 D CB 1.807 42.651 40.800 0.073 0.000 1.041 257 D HN 0.114 nan 8.370 nan 0.000 0.518 258 V N 2.332 122.272 119.914 0.043 0.000 2.307 258 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 258 V C 2.600 178.691 176.094 -0.006 0.000 1.045 258 V CA 1.538 63.838 62.300 0.000 0.000 1.024 258 V CB -0.329 31.471 31.823 -0.039 0.000 0.651 258 V HN 0.439 nan 8.190 nan 0.000 0.449 259 K N 0.294 120.694 120.400 0.001 0.000 2.009 259 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 259 K C 2.090 178.692 176.600 0.004 0.000 1.049 259 K CA 2.209 58.494 56.287 -0.003 0.000 0.929 259 K CB -0.124 32.378 32.500 0.003 0.000 0.714 259 K HN 0.483 nan 8.250 nan 0.000 0.440 260 E N 0.110 120.318 120.200 0.013 0.000 2.072 260 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 260 E C 2.012 178.623 176.600 0.017 0.000 0.985 260 E CA 1.453 57.862 56.400 0.015 0.000 0.801 260 E CB -0.015 29.695 29.700 0.018 0.000 0.750 260 E HN 0.297 nan 8.360 nan 0.000 0.452 261 M N 0.203 119.816 119.600 0.023 0.000 2.319 261 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 261 M C 2.098 178.413 176.300 0.024 0.000 1.068 261 M CA 1.056 56.374 55.300 0.028 0.000 1.118 261 M CB -0.677 31.947 32.600 0.039 0.000 1.395 261 M HN -0.017 nan 8.290 nan 0.000 0.435 262 S N 0.573 116.280 115.700 0.012 0.000 2.355 262 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 262 S C 1.982 176.592 174.600 0.017 0.000 1.031 262 S CA 1.028 59.235 58.200 0.010 0.000 0.993 262 S CB -0.185 63.003 63.200 -0.019 0.000 0.859 262 S HN 0.463 nan 8.310 nan 0.000 0.453 263 R N 0.784 121.291 120.500 0.011 0.000 2.091 263 R HA -0.014 4.326 4.340 -0.000 0.000 0.238 263 R C 2.455 178.764 176.300 0.015 0.000 1.136 263 R CA 1.453 57.560 56.100 0.012 0.000 0.959 263 R CB -0.401 29.904 30.300 0.008 0.000 0.856 263 R HN 0.411 nan 8.270 nan 0.000 0.437 264 M N 0.077 119.687 119.600 0.017 0.000 2.086 264 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 264 M C 2.626 178.939 176.300 0.022 0.000 1.067 264 M CA 1.727 57.038 55.300 0.019 0.000 1.116 264 M CB -0.462 32.151 32.600 0.021 0.000 1.348 264 M HN 0.249 nan 8.290 nan 0.000 0.407 265 A N 0.473 123.310 122.820 0.027 0.000 1.908 265 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 265 A C 2.175 179.773 177.584 0.023 0.000 1.181 265 A CA 2.086 54.141 52.037 0.029 0.000 0.627 265 A CB -0.723 18.302 19.000 0.041 0.000 0.818 265 A HN 0.451 nan 8.150 nan 0.000 0.445 266 K N -1.488 118.926 120.400 0.024 0.000 2.032 266 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 266 K C 2.071 178.678 176.600 0.012 0.000 1.048 266 K CA 1.960 58.258 56.287 0.019 0.000 0.927 266 K CB -0.238 32.275 32.500 0.020 0.000 0.712 266 K HN 0.390 nan 8.250 nan 0.000 0.441 267 M N 0.396 120.004 119.600 0.012 0.000 2.086 267 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 267 M C 1.857 178.162 176.300 0.009 0.000 1.067 267 M CA 1.497 56.802 55.300 0.009 0.000 1.116 267 M CB -0.157 32.448 32.600 0.009 0.000 1.348 267 M HN 0.145 nan 8.290 nan 0.000 0.407 268 M N 0.349 119.956 119.600 0.011 0.000 2.082 268 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 268 M C 1.810 178.114 176.300 0.007 0.000 1.071 268 M CA 1.943 57.249 55.300 0.011 0.000 1.103 268 M CB -1.890 30.720 32.600 0.016 0.000 1.307 268 M HN 0.242 nan 8.290 nan 0.000 0.409 269 D N 0.361 120.764 120.400 0.005 0.000 2.116 269 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 269 D C 1.975 178.273 176.300 -0.003 0.000 0.998 269 D CA 1.896 55.895 54.000 -0.002 0.000 0.836 269 D CB -0.375 40.422 40.800 -0.005 0.000 0.951 269 D HN 0.403 nan 8.370 nan 0.000 0.449 270 A N 0.469 123.289 122.820 -0.001 0.000 1.902 270 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 270 A C 2.298 179.880 177.584 -0.002 0.000 1.181 270 A CA 1.547 53.583 52.037 -0.002 0.000 0.623 270 A CB -0.510 18.491 19.000 0.000 0.000 0.818 270 A HN 0.170 nan 8.150 nan 0.000 0.443 271 M N -0.406 119.194 119.600 -0.000 0.000 2.123 271 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 271 M C 2.240 178.539 176.300 -0.002 0.000 1.069 271 M CA 1.802 57.102 55.300 -0.000 0.000 1.133 271 M CB -0.521 32.080 32.600 0.002 0.000 1.356 271 M HN 0.679 nan 8.290 nan 0.000 0.415 272 I N -2.308 118.261 120.570 -0.002 0.000 2.761 272 I HA 0.174 4.344 4.170 -0.000 0.000 0.261 272 I C 1.140 177.252 176.117 -0.009 0.000 1.198 272 I CA 1.093 62.391 61.300 -0.004 0.000 1.482 272 I CB -0.474 37.525 38.000 -0.001 0.000 1.100 272 I HN 0.489 nan 8.210 nan 0.000 0.445 273 G N 2.066 110.860 108.800 -0.009 0.000 2.131 273 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.201 273 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.201 273 G C 0.288 175.178 174.900 -0.016 0.000 1.000 273 G CA 0.273 45.366 45.100 -0.013 0.000 0.680 273 G HN 0.606 nan 8.290 nan 0.000 0.514 274 K N 0.000 120.391 120.400 -0.015 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 274 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543