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 2wec_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 A N 0.529 123.386 122.820 0.062 0.000 2.269 2 A HA 1.011 5.338 4.320 0.011 0.000 0.319 2 A C 0.377 178.040 177.584 0.131 0.000 1.110 2 A CA 0.243 52.327 52.037 0.079 0.000 0.847 2 A CB 0.738 19.779 19.000 0.069 0.000 1.161 2 A HN 2.664 nan 8.150 nan 0.000 0.497 3 S N -1.032 114.758 115.700 0.150 0.000 2.611 3 S HA 0.799 5.275 4.470 0.011 0.000 0.270 3 S C -0.517 174.230 174.600 0.246 0.000 1.131 3 S CA -0.057 58.297 58.200 0.256 0.000 0.826 3 S CB 0.870 64.168 63.200 0.165 0.000 1.095 3 S HN 2.449 nan 8.310 nan 0.000 0.461 4 G N -0.387 108.664 108.800 0.419 0.000 2.576 4 G HA2 0.601 4.567 3.960 0.011 0.000 0.290 4 G HA3 0.601 4.567 3.960 0.011 0.000 0.290 4 G C -2.103 173.118 174.900 0.535 0.000 1.442 4 G CA -0.352 44.966 45.100 0.362 0.000 0.792 4 G HN 1.394 nan 8.290 nan 0.000 0.491 5 V N 0.161 120.314 119.914 0.399 0.000 2.577 5 V HA 0.778 4.904 4.120 0.011 0.000 0.303 5 V C 0.204 176.476 176.094 0.296 0.000 1.042 5 V CA -0.428 62.107 62.300 0.393 0.000 0.872 5 V CB 1.331 33.345 31.823 0.319 0.000 0.998 5 V HN 1.445 nan 8.190 nan 0.000 0.423 6 A N 3.023 126.042 122.820 0.331 0.000 2.330 6 A HA 0.808 5.135 4.320 0.011 0.000 0.327 6 A C 0.036 177.712 177.584 0.155 0.000 1.155 6 A CA -0.475 51.695 52.037 0.221 0.000 0.803 6 A CB 1.132 20.280 19.000 0.247 0.000 1.208 6 A HN 0.697 nan 8.150 nan 0.000 0.477 7 T N 2.804 117.403 114.554 0.076 0.000 2.806 7 T HA 0.427 4.783 4.350 0.011 0.000 0.290 7 T C 0.205 174.909 174.700 0.006 0.000 0.966 7 T CA -0.320 61.805 62.100 0.041 0.000 1.060 7 T CB 0.357 69.243 68.868 0.030 0.000 0.927 7 T HN 0.855 nan 8.240 nan 0.000 0.485 8 N N 0.774 119.480 118.700 0.010 0.000 2.472 8 N HA 0.659 5.405 4.740 0.011 0.000 0.289 8 N C -0.790 174.759 175.510 0.064 0.000 1.156 8 N CA -0.835 52.232 53.050 0.027 0.000 0.940 8 N CB 1.225 39.751 38.487 0.065 0.000 1.200 8 N HN 0.547 nan 8.380 nan 0.000 0.511 9 T N -2.886 111.707 114.554 0.065 0.000 2.971 9 T HA 0.523 4.880 4.350 0.011 0.000 0.304 9 T C -3.140 171.503 174.700 -0.096 0.000 1.038 9 T CA -1.742 60.365 62.100 0.011 0.000 1.007 9 T CB 1.996 70.843 68.868 -0.034 0.000 1.055 9 T HN 0.452 nan 8.240 nan 0.000 0.451 10 P HA 0.275 nan 4.420 nan 0.000 0.278 10 P C 0.498 177.598 177.300 -0.333 0.000 1.238 10 P CA -0.103 62.608 63.100 -0.649 0.000 0.794 10 P CB 0.859 32.153 31.700 -0.676 0.000 0.955 11 T N -1.130 113.241 114.554 -0.304 0.000 2.833 11 T HA 0.547 4.904 4.350 0.011 0.000 0.292 11 T C 0.513 175.119 174.700 -0.157 0.000 1.031 11 T CA -0.758 61.240 62.100 -0.169 0.000 0.937 11 T CB -0.118 68.685 68.868 -0.109 0.000 1.256 11 T HN 0.475 nan 8.240 nan 0.000 0.551 12 A N 0.571 123.327 122.820 -0.107 0.000 2.567 12 A HA 0.262 4.589 4.320 0.011 0.000 0.240 12 A C 0.860 178.375 177.584 -0.116 0.000 1.053 12 A CA 0.361 52.336 52.037 -0.104 0.000 0.755 12 A CB -1.528 17.428 19.000 -0.073 0.000 0.978 12 A HN 1.030 nan 8.150 nan 0.000 0.507 13 N N 0.634 119.235 118.700 -0.165 0.000 2.713 13 N HA -0.190 4.557 4.740 0.011 0.000 0.251 13 N C -0.571 174.835 175.510 -0.172 0.000 1.117 13 N CA 0.812 53.696 53.050 -0.276 0.000 0.770 13 N CB -0.933 37.251 38.487 -0.505 0.000 1.137 13 N HN 0.808 nan 8.380 nan 0.000 0.566 14 D N -1.395 118.936 120.400 -0.115 0.000 2.772 14 D HA -0.201 4.445 4.640 0.011 0.000 0.233 14 D C 0.851 177.184 176.300 0.056 0.000 1.143 14 D CA 1.312 55.239 54.000 -0.121 0.000 0.700 14 D CB -1.153 39.736 40.800 0.148 0.000 1.076 14 D HN 0.722 nan 8.370 nan 0.000 0.430 15 E N 0.406 120.646 120.200 0.067 0.000 2.106 15 E HA -0.140 4.217 4.350 0.011 0.000 0.192 15 E C 0.665 177.340 176.600 0.125 0.000 0.984 15 E CA 1.194 57.707 56.400 0.189 0.000 0.806 15 E CB 0.397 30.193 29.700 0.161 0.000 0.750 15 E HN 0.675 nan 8.360 nan 0.000 0.458 16 E N -1.880 118.323 120.200 0.005 0.000 2.412 16 E HA 0.261 4.618 4.350 0.011 0.000 0.279 16 E C -1.527 175.008 176.600 -0.108 0.000 0.984 16 E CA -0.913 55.534 56.400 0.078 0.000 0.788 16 E CB 0.642 30.399 29.700 0.095 0.000 1.277 16 E HN -0.054 nan 8.360 nan 0.000 0.455 17 Y N 1.053 121.396 120.300 0.073 0.000 2.328 17 Y HA 0.434 4.991 4.550 0.011 0.000 0.336 17 Y C 0.086 175.993 175.900 0.012 0.000 0.960 17 Y CA -0.896 57.229 58.100 0.042 0.000 1.134 17 Y CB 1.523 40.018 38.460 0.057 0.000 1.166 17 Y HN 0.499 nan 8.280 nan 0.000 0.464 18 I N -0.178 120.427 120.570 0.058 0.000 2.562 18 I HA 0.889 5.065 4.170 0.011 0.000 0.301 18 I C -0.750 175.315 176.117 -0.087 0.000 1.003 18 I CA -0.521 60.772 61.300 -0.013 0.000 1.127 18 I CB 2.335 40.318 38.000 -0.028 0.000 1.304 18 I HN 0.422 nan 8.210 nan 0.000 0.446 19 T N 4.789 119.231 114.554 -0.187 0.000 2.952 19 T HA 0.475 4.832 4.350 0.011 0.000 0.305 19 T C -2.815 171.800 174.700 -0.142 0.000 1.064 19 T CA -1.019 60.917 62.100 -0.273 0.000 1.008 19 T CB 2.069 70.441 68.868 -0.826 0.000 1.078 19 T HN 0.517 nan 8.240 nan 0.000 0.459 20 P HA 0.456 nan 4.420 nan 0.000 0.275 20 P C -1.132 176.140 177.300 -0.046 0.000 1.227 20 P CA -0.368 62.700 63.100 -0.054 0.000 0.781 20 P CB 0.808 32.483 31.700 -0.043 0.000 0.906 21 V N 2.980 122.859 119.914 -0.057 0.000 2.733 21 V HA 0.296 4.422 4.120 0.011 0.000 0.306 21 V C -0.006 176.023 176.094 -0.108 0.000 1.084 21 V CA -0.394 61.843 62.300 -0.106 0.000 0.905 21 V CB 2.317 34.056 31.823 -0.140 0.000 1.010 21 V HN 0.463 nan 8.190 nan 0.000 0.424 22 T N 6.273 120.759 114.554 -0.113 0.000 2.749 22 T HA 0.690 5.046 4.350 0.011 0.000 0.287 22 T C -0.314 174.323 174.700 -0.105 0.000 0.970 22 T CA -0.031 62.019 62.100 -0.082 0.000 0.980 22 T CB 0.511 69.347 68.868 -0.053 0.000 0.924 22 T HN 0.416 nan 8.240 nan 0.000 0.456 23 I N 2.123 122.638 120.570 -0.091 0.000 2.439 23 I HA 0.447 4.624 4.170 0.011 0.000 0.285 23 I C 1.021 177.136 176.117 -0.004 0.000 1.021 23 I CA -0.739 60.486 61.300 -0.125 0.000 1.091 23 I CB 1.653 39.474 38.000 -0.297 0.000 1.242 23 I HN 0.866 nan 8.210 nan 0.000 0.439 24 G N 4.257 113.073 108.800 0.026 0.000 2.305 24 G HA2 -0.141 3.826 3.960 0.011 0.000 0.287 24 G HA3 -0.141 3.826 3.960 0.011 0.000 0.287 24 G C 1.019 175.961 174.900 0.071 0.000 1.036 24 G CA 0.710 45.868 45.100 0.096 0.000 0.887 24 G HN 1.521 nan 8.290 nan 0.000 0.505 25 G N -2.598 106.223 108.800 0.035 0.000 2.225 25 G HA2 -0.122 3.844 3.960 0.011 0.000 0.254 25 G HA3 -0.122 3.844 3.960 0.011 0.000 0.254 25 G C 0.423 175.338 174.900 0.026 0.000 0.988 25 G CA 0.890 46.006 45.100 0.027 0.000 0.625 25 G HN 1.687 nan 8.290 nan 0.000 0.527 26 T N 2.218 116.797 114.554 0.042 0.000 2.767 26 T HA 0.561 4.917 4.350 0.011 0.000 0.284 26 T C 0.202 174.911 174.700 0.015 0.000 0.973 26 T CA 0.261 62.386 62.100 0.041 0.000 0.996 26 T CB 1.601 70.521 68.868 0.087 0.000 0.927 26 T HN 0.205 nan 8.240 nan 0.000 0.456 27 T N 4.848 119.403 114.554 0.002 0.000 2.780 27 T HA 0.519 4.876 4.350 0.011 0.000 0.294 27 T C -0.348 174.344 174.700 -0.015 0.000 0.949 27 T CA -0.494 61.596 62.100 -0.017 0.000 1.074 27 T CB 0.266 69.123 68.868 -0.019 0.000 0.910 27 T HN 0.169 nan 8.240 nan 0.000 0.501 28 L N 3.629 124.833 121.223 -0.031 0.000 2.354 28 L HA 0.469 4.815 4.340 0.011 0.000 0.264 28 L C 0.058 176.902 176.870 -0.044 0.000 1.008 28 L CA -0.764 54.058 54.840 -0.030 0.000 0.819 28 L CB 1.682 43.722 42.059 -0.031 0.000 1.339 28 L HN 0.454 nan 8.230 nan 0.000 0.420 29 N N 2.938 121.611 118.700 -0.045 0.000 2.462 29 N HA 0.483 5.230 4.740 0.011 0.000 0.242 29 N C -1.069 174.415 175.510 -0.045 0.000 1.010 29 N CA -0.129 52.892 53.050 -0.047 0.000 0.939 29 N CB 0.893 39.348 38.487 -0.053 0.000 1.127 29 N HN 0.402 nan 8.380 nan 0.000 0.509 30 L N 1.406 122.619 121.223 -0.016 0.000 2.334 30 L HA 0.419 4.766 4.340 0.011 0.000 0.272 30 L C 0.548 177.473 176.870 0.090 0.000 1.020 30 L CA -1.041 53.801 54.840 0.004 0.000 0.812 30 L CB 1.333 43.392 42.059 0.001 0.000 1.264 30 L HN 0.334 nan 8.230 nan 0.000 0.439 31 N N 1.531 120.273 118.700 0.069 0.000 2.414 31 N HA 0.235 4.982 4.740 0.011 0.000 0.256 31 N C -1.112 174.558 175.510 0.266 0.000 1.029 31 N CA -0.233 52.903 53.050 0.143 0.000 0.948 31 N CB 0.395 38.935 38.487 0.088 0.000 1.102 31 N HN 0.163 nan 8.380 nan 0.000 0.496 32 F N 1.673 121.584 119.950 -0.064 0.000 2.438 32 F HA 0.216 4.751 4.527 0.012 0.000 0.356 32 F C 0.689 176.463 175.800 -0.044 0.000 1.099 32 F CA -0.846 57.050 58.000 -0.174 0.000 1.185 32 F CB 0.676 39.396 39.000 -0.467 0.000 1.115 32 F HN 0.386 nan 8.300 nan 0.000 0.526 33 D N 1.746 122.201 120.400 0.092 0.000 2.440 33 D HA 0.136 4.783 4.640 0.011 0.000 0.252 33 D C 0.785 177.175 176.300 0.151 0.000 1.180 33 D CA -0.339 53.753 54.000 0.153 0.000 0.894 33 D CB 1.016 41.922 40.800 0.175 0.000 1.111 33 D HN 0.535 nan 8.370 nan 0.000 0.544 34 T N -0.042 114.617 114.554 0.175 0.000 3.163 34 T HA 0.103 4.459 4.350 0.011 0.000 0.260 34 T C 1.534 176.517 174.700 0.472 0.000 1.156 34 T CA 0.432 62.678 62.100 0.244 0.000 1.072 34 T CB 0.102 69.037 68.868 0.112 0.000 0.937 34 T HN 0.313 nan 8.240 nan 0.000 0.528 35 G N 0.817 109.874 108.800 0.427 0.000 3.088 35 G HA2 0.401 4.367 3.960 0.011 0.000 0.217 35 G HA3 0.401 4.367 3.960 0.011 0.000 0.217 35 G C 0.369 175.619 174.900 0.584 0.000 1.159 35 G CA 0.141 45.554 45.100 0.522 0.000 0.760 35 G HN 0.768 nan 8.290 nan 0.000 0.550 36 S N -2.206 113.764 115.700 0.450 0.000 2.651 36 S HA 0.698 5.174 4.470 0.011 0.000 0.279 36 S C -0.191 174.568 174.600 0.265 0.000 1.148 36 S CA -0.053 58.383 58.200 0.393 0.000 0.837 36 S CB 1.876 65.371 63.200 0.492 0.000 1.138 36 S HN 0.620 nan 8.310 nan 0.000 0.478 37 A N 0.265 123.204 122.820 0.199 0.000 2.606 37 A HA 0.567 4.894 4.320 0.011 0.000 0.290 37 A C -0.822 176.813 177.584 0.084 0.000 1.174 37 A CA -0.330 51.783 52.037 0.127 0.000 0.958 37 A CB -0.415 18.651 19.000 0.110 0.000 1.194 37 A HN 0.692 nan 8.150 nan 0.000 0.526 38 D N -0.162 120.302 120.400 0.107 0.000 2.256 38 D HA 0.447 5.093 4.640 0.011 0.000 0.246 38 D C -0.765 175.528 176.300 -0.012 0.000 1.042 38 D CA 0.015 54.040 54.000 0.042 0.000 0.841 38 D CB 1.979 42.826 40.800 0.078 0.000 1.223 38 D HN 0.209 nan 8.370 nan 0.000 0.470 39 L N 4.570 125.721 121.223 -0.120 0.000 2.277 39 L HA 0.488 4.834 4.340 0.011 0.000 0.284 39 L C -1.217 175.524 176.870 -0.215 0.000 1.028 39 L CA -0.593 54.129 54.840 -0.196 0.000 0.835 39 L CB 0.186 42.123 42.059 -0.203 0.000 1.215 39 L HN 0.500 nan 8.230 nan 0.000 0.425 40 W N 6.057 127.148 121.300 -0.348 0.000 2.864 40 W HA 0.737 5.404 4.660 0.011 0.000 0.343 40 W C -1.769 174.639 176.519 -0.184 0.000 1.109 40 W CA -0.951 56.126 57.345 -0.446 0.000 1.192 40 W CB 1.170 30.139 29.460 -0.818 0.000 1.426 40 W HN 0.291 nan 8.180 nan 0.000 0.529 41 V N -0.635 119.436 119.914 0.261 0.000 3.114 41 V HA 0.577 4.704 4.120 0.011 0.000 0.308 41 V C -0.947 175.416 176.094 0.448 0.000 1.168 41 V CA -1.292 61.112 62.300 0.173 0.000 1.015 41 V CB 1.882 33.738 31.823 0.055 0.000 1.050 41 V HN 0.496 nan 8.190 nan 0.000 0.433 42 F N 2.673 122.722 119.950 0.166 0.000 2.563 42 F HA 0.603 5.137 4.527 0.011 0.000 0.363 42 F C 1.142 177.048 175.800 0.177 0.000 1.123 42 F CA 1.324 59.422 58.000 0.164 0.000 1.307 42 F CB 1.153 40.138 39.000 -0.026 0.000 1.115 42 F HN 0.998 nan 8.300 nan 0.000 0.592 43 S N -0.516 115.346 115.700 0.270 0.000 2.685 43 S HA 0.359 4.836 4.470 0.011 0.000 0.282 43 S C 0.499 175.166 174.600 0.112 0.000 1.159 43 S CA -0.141 58.176 58.200 0.195 0.000 0.833 43 S CB 1.255 64.566 63.200 0.186 0.000 1.151 43 S HN 0.626 nan 8.310 nan 0.000 0.485 44 T N -1.597 112.976 114.554 0.033 0.000 3.098 44 T HA 0.079 4.435 4.350 0.011 0.000 0.266 44 T C 0.819 175.530 174.700 0.018 0.000 1.145 44 T CA 1.075 63.183 62.100 0.013 0.000 1.092 44 T CB -0.675 68.167 68.868 -0.043 0.000 0.908 44 T HN 0.730 nan 8.240 nan 0.000 0.526 45 E N 0.414 120.633 120.200 0.032 0.000 2.481 45 E HA 0.246 4.603 4.350 0.011 0.000 0.195 45 E C 0.311 176.930 176.600 0.030 0.000 1.047 45 E CA -0.133 56.290 56.400 0.038 0.000 0.867 45 E CB 0.040 29.782 29.700 0.070 0.000 0.858 45 E HN 0.544 nan 8.360 nan 0.000 0.513 46 L N 1.658 122.903 121.223 0.035 0.000 2.439 46 L HA 0.259 4.605 4.340 0.011 0.000 0.261 46 L C -2.127 174.765 176.870 0.037 0.000 1.153 46 L CA -2.316 52.536 54.840 0.020 0.000 0.808 46 L CB 0.245 42.317 42.059 0.022 0.000 1.126 46 L HN -0.266 nan 8.230 nan 0.000 0.460 47 P HA -0.045 nan 4.420 nan 0.000 0.266 47 P C -0.015 177.322 177.300 0.063 0.000 1.195 47 P CA 0.150 63.274 63.100 0.040 0.000 0.768 47 P CB 0.793 32.515 31.700 0.037 0.000 0.838 48 A N 3.262 126.116 122.820 0.057 0.000 1.986 48 A HA -0.226 4.101 4.320 0.011 0.000 0.220 48 A C 2.149 179.785 177.584 0.087 0.000 1.171 48 A CA 2.377 54.455 52.037 0.068 0.000 0.640 48 A CB -1.607 17.423 19.000 0.051 0.000 0.811 48 A HN 0.617 nan 8.150 nan 0.000 0.451 49 S N -0.528 115.220 115.700 0.080 0.000 2.402 49 S HA -0.219 4.258 4.470 0.011 0.000 0.229 49 S C 1.751 176.430 174.600 0.132 0.000 1.021 49 S CA 1.362 59.617 58.200 0.090 0.000 0.974 49 S CB -0.469 62.774 63.200 0.073 0.000 0.800 49 S HN 0.726 nan 8.310 nan 0.000 0.484 50 Q N 0.562 120.449 119.800 0.145 0.000 2.432 50 Q HA 0.118 4.464 4.340 0.011 0.000 0.205 50 Q C 2.073 178.260 176.000 0.311 0.000 0.945 50 Q CA 0.591 56.521 55.803 0.213 0.000 0.924 50 Q CB -0.131 28.701 28.738 0.157 0.000 1.016 50 Q HN 0.716 nan 8.270 nan 0.000 0.503 51 Q N 0.127 120.076 119.800 0.249 0.000 2.389 51 Q HA 0.063 4.409 4.340 0.011 0.000 0.204 51 Q C 0.186 176.354 176.000 0.279 0.000 0.944 51 Q CA 0.041 56.014 55.803 0.284 0.000 0.908 51 Q CB 0.408 29.259 28.738 0.187 0.000 1.002 51 Q HN 0.081 nan 8.270 nan 0.000 0.493 52 S N 0.227 116.060 115.700 0.222 0.000 2.546 52 S HA 0.233 4.710 4.470 0.011 0.000 0.290 52 S C 1.006 175.687 174.600 0.135 0.000 1.290 52 S CA 0.667 58.958 58.200 0.151 0.000 1.069 52 S CB 0.669 63.933 63.200 0.106 0.000 0.846 52 S HN 0.641 nan 8.310 nan 0.000 0.495 53 G N 2.110 110.918 108.800 0.015 0.000 2.143 53 G HA2 -0.200 3.766 3.960 0.011 0.000 0.249 53 G HA3 -0.200 3.766 3.960 0.011 0.000 0.249 53 G C -0.247 174.429 174.900 -0.373 0.000 0.981 53 G CA 0.176 45.182 45.100 -0.155 0.000 0.665 53 G HN 0.797 nan 8.290 nan 0.000 0.528 54 H N -0.676 118.344 119.070 -0.084 0.000 2.894 54 H HA 0.726 5.289 4.556 0.011 0.000 0.368 54 H C -0.301 174.983 175.328 -0.073 0.000 1.181 54 H CA -0.134 55.817 56.048 -0.162 0.000 1.146 54 H CB 1.735 31.303 29.762 -0.324 0.000 1.839 54 H HN 0.152 nan 8.280 nan 0.000 0.557 55 S N 1.105 116.845 115.700 0.067 0.000 2.508 55 S HA 0.496 4.972 4.470 0.011 0.000 0.284 55 S C -0.611 174.058 174.600 0.115 0.000 1.192 55 S CA -0.747 57.491 58.200 0.063 0.000 1.070 55 S CB 0.752 63.968 63.200 0.026 0.000 1.004 55 S HN 0.470 nan 8.310 nan 0.000 0.493 56 V N 1.400 121.394 119.914 0.132 0.000 2.876 56 V HA 0.648 4.774 4.120 0.011 0.000 0.312 56 V C -1.199 175.006 176.094 0.184 0.000 1.085 56 V CA -1.115 61.297 62.300 0.188 0.000 0.945 56 V CB 1.333 33.266 31.823 0.183 0.000 1.017 56 V HN 0.772 nan 8.190 nan 0.000 0.428 57 Y N 3.479 123.813 120.300 0.056 0.000 2.316 57 Y HA 0.600 5.156 4.550 0.011 0.000 0.331 57 Y C 0.058 175.938 175.900 -0.033 0.000 1.083 57 Y CA -0.746 57.354 58.100 0.000 0.000 1.206 57 Y CB 1.261 39.718 38.460 -0.005 0.000 1.195 57 Y HN 0.945 nan 8.280 nan 0.000 0.497 58 N N 8.233 126.638 118.700 -0.492 0.000 2.546 58 N HA 0.354 5.101 4.740 0.011 0.000 0.238 58 N C -2.384 172.548 175.510 -0.964 0.000 0.984 58 N CA -2.610 50.121 53.050 -0.533 0.000 0.935 58 N CB 1.554 39.885 38.487 -0.259 0.000 1.122 58 N HN 0.346 nan 8.380 nan 0.000 0.510 59 P HA -0.112 nan 4.420 nan 0.000 0.218 59 P C 1.176 178.070 177.300 -0.678 0.000 1.149 59 P CA 1.105 63.405 63.100 -1.333 0.000 0.817 59 P CB 0.191 30.790 31.700 -1.836 0.000 0.785 60 S N -0.376 115.067 115.700 -0.429 0.000 2.399 60 S HA -0.120 4.356 4.470 0.011 0.000 0.231 60 S C 2.085 176.607 174.600 -0.130 0.000 1.022 60 S CA 1.150 59.239 58.200 -0.185 0.000 0.983 60 S CB -1.366 61.765 63.200 -0.116 0.000 0.803 60 S HN 0.122 nan 8.310 nan 0.000 0.480 61 A N 1.731 124.450 122.820 -0.169 0.000 1.930 61 A HA 0.064 4.390 4.320 0.011 0.000 0.217 61 A C 2.350 179.908 177.584 -0.043 0.000 1.175 61 A CA 1.931 53.913 52.037 -0.092 0.000 0.627 61 A CB -0.725 18.220 19.000 -0.091 0.000 0.815 61 A HN 0.843 nan 8.150 nan 0.000 0.443 62 T N -5.348 109.181 114.554 -0.042 0.000 3.092 62 T HA 0.371 4.728 4.350 0.011 0.000 0.273 62 T C 0.846 175.600 174.700 0.090 0.000 0.898 62 T CA 0.526 62.649 62.100 0.039 0.000 0.868 62 T CB -0.424 68.492 68.868 0.080 0.000 1.228 62 T HN 0.587 nan 8.240 nan 0.000 0.555 63 G N 1.213 110.059 108.800 0.077 0.000 2.507 63 G HA2 0.560 4.526 3.960 0.011 0.000 0.271 63 G HA3 0.560 4.526 3.960 0.011 0.000 0.271 63 G C -0.937 174.133 174.900 0.284 0.000 1.189 63 G CA -0.724 44.507 45.100 0.219 0.000 0.859 63 G HN 0.355 nan 8.290 nan 0.000 0.542 64 K N 0.913 121.499 120.400 0.310 0.000 2.339 64 K HA 0.175 4.502 4.320 0.011 0.000 0.264 64 K C -0.127 176.589 176.600 0.193 0.000 0.986 64 K CA -0.350 56.066 56.287 0.214 0.000 0.866 64 K CB 2.109 34.672 32.500 0.104 0.000 1.103 64 K HN 0.657 nan 8.250 nan 0.000 0.441 65 E N 3.763 124.028 120.200 0.109 0.000 2.373 65 E HA 0.051 4.407 4.350 0.011 0.000 0.267 65 E C -0.766 175.667 176.600 -0.278 0.000 1.032 65 E CA -0.287 55.897 56.400 -0.360 0.000 0.889 65 E CB 0.615 30.141 29.700 -0.291 0.000 0.984 65 E HN 0.415 nan 8.360 nan 0.000 0.425 66 L N 4.219 125.214 121.223 -0.380 0.000 2.288 66 L HA 0.159 4.505 4.340 0.011 0.000 0.283 66 L C 0.365 177.161 176.870 -0.124 0.000 1.072 66 L CA -0.449 54.195 54.840 -0.326 0.000 0.862 66 L CB 1.037 42.718 42.059 -0.631 0.000 1.245 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 S N 2.197 117.875 115.700 -0.037 0.000 2.546 67 S HA 0.275 4.752 4.470 0.011 0.000 0.290 67 S C 1.286 175.987 174.600 0.167 0.000 1.290 67 S CA 0.836 59.058 58.200 0.036 0.000 1.069 67 S CB 0.446 63.660 63.200 0.023 0.000 0.846 67 S HN 0.993 nan 8.310 nan 0.000 0.495 68 G N 3.297 112.158 108.800 0.103 0.000 2.179 68 G HA2 -0.250 3.716 3.960 0.011 0.000 0.260 68 G HA3 -0.250 3.716 3.960 0.011 0.000 0.260 68 G C -0.153 174.771 174.900 0.040 0.000 0.977 68 G CA 0.401 45.536 45.100 0.059 0.000 0.641 68 G HN 0.696 nan 8.290 nan 0.000 0.533 69 Y N 1.676 121.953 120.300 -0.038 0.000 2.310 69 Y HA 0.594 5.150 4.550 0.010 0.000 0.326 69 Y C 1.121 177.033 175.900 0.019 0.000 1.151 69 Y CA 0.264 58.360 58.100 -0.008 0.000 1.195 69 Y CB 1.787 40.242 38.460 -0.008 0.000 1.210 69 Y HN 0.400 nan 8.280 nan 0.000 0.483 70 T N -0.078 114.572 114.554 0.161 0.000 2.812 70 T HA 0.704 5.060 4.350 0.011 0.000 0.294 70 T C -1.390 173.449 174.700 0.233 0.000 1.159 70 T CA -0.973 61.200 62.100 0.122 0.000 1.008 70 T CB 2.061 70.912 68.868 -0.027 0.000 1.289 70 T HN 0.778 nan 8.240 nan 0.000 0.514 71 W N 0.078 121.376 121.300 -0.005 0.000 3.167 71 W HA 0.706 5.372 4.660 0.010 0.000 0.324 71 W C -1.734 174.744 176.519 -0.069 0.000 1.230 71 W CA -1.010 56.323 57.345 -0.019 0.000 1.184 71 W CB 0.803 30.267 29.460 0.007 0.000 1.414 71 W HN 1.268 nan 8.180 nan 0.000 0.551 72 S N 2.338 118.067 115.700 0.047 0.000 2.592 72 S HA 0.697 5.174 4.470 0.011 0.000 0.275 72 S C -1.734 172.868 174.600 0.002 0.000 1.169 72 S CA -0.673 57.428 58.200 -0.165 0.000 0.958 72 S CB 1.870 64.959 63.200 -0.185 0.000 1.095 72 S HN 0.704 nan 8.310 nan 0.000 0.471 73 I N 2.028 122.580 120.570 -0.030 0.000 2.730 73 I HA 0.793 4.970 4.170 0.011 0.000 0.298 73 I C -1.006 175.006 176.117 -0.176 0.000 1.089 73 I CA -0.318 60.934 61.300 -0.081 0.000 1.041 73 I CB 2.248 40.210 38.000 -0.063 0.000 1.235 73 I HN 0.847 nan 8.210 nan 0.000 0.423 74 S N 4.988 120.548 115.700 -0.234 0.000 2.557 74 S HA 0.613 5.090 4.470 0.011 0.000 0.291 74 S C -1.453 173.031 174.600 -0.194 0.000 1.116 74 S CA -0.345 57.782 58.200 -0.122 0.000 0.992 74 S CB 0.810 63.999 63.200 -0.019 0.000 1.028 74 S HN 0.458 nan 8.310 nan 0.000 0.484 75 Y N 2.088 122.518 120.300 0.216 0.000 2.488 75 Y HA 0.497 5.054 4.550 0.012 0.000 0.325 75 Y C 1.773 177.765 175.900 0.154 0.000 1.204 75 Y CA -0.102 58.132 58.100 0.223 0.000 1.229 75 Y CB 0.821 39.451 38.460 0.284 0.000 1.274 75 Y HN 0.759 nan 8.280 nan 0.000 0.493 76 G N 0.295 109.289 108.800 0.322 0.000 2.469 76 G HA2 -0.308 3.658 3.960 0.011 0.000 0.220 76 G HA3 -0.308 3.658 3.960 0.011 0.000 0.220 76 G C 0.959 175.937 174.900 0.130 0.000 1.136 76 G CA 1.280 46.489 45.100 0.182 0.000 0.759 76 G HN 0.812 nan 8.290 nan 0.000 0.562 77 D N -0.473 120.015 120.400 0.146 0.000 2.378 77 D HA 0.218 4.865 4.640 0.011 0.000 0.227 77 D C 1.720 178.059 176.300 0.064 0.000 1.012 77 D CA 0.870 54.913 54.000 0.072 0.000 0.905 77 D CB -0.586 40.235 40.800 0.035 0.000 0.895 77 D HN 0.585 nan 8.370 nan 0.000 0.532 78 G N -0.259 108.608 108.800 0.112 0.000 2.175 78 G HA2 -0.275 3.691 3.960 0.011 0.000 0.244 78 G HA3 -0.275 3.691 3.960 0.011 0.000 0.244 78 G C 0.411 175.376 174.900 0.108 0.000 0.982 78 G CA 0.364 45.517 45.100 0.090 0.000 0.641 78 G HN 0.815 nan 8.290 nan 0.000 0.527 79 S N -0.176 115.614 115.700 0.150 0.000 2.632 79 S HA 0.838 5.314 4.470 0.011 0.000 0.267 79 S C 0.219 175.076 174.600 0.429 0.000 1.276 79 S CA 0.721 59.020 58.200 0.166 0.000 0.998 79 S CB 2.102 65.188 63.200 -0.189 0.000 0.953 79 S HN 2.050 nan 8.310 nan 0.000 0.547 80 S N -0.670 115.315 115.700 0.474 0.000 2.588 80 S HA 0.879 5.356 4.470 0.011 0.000 0.269 80 S C -0.943 173.773 174.600 0.193 0.000 1.157 80 S CA -0.529 57.862 58.200 0.319 0.000 0.824 80 S CB 1.038 64.299 63.200 0.103 0.000 1.126 80 S HN 2.040 nan 8.310 nan 0.000 0.464 81 A N 0.593 123.337 122.820 -0.127 0.000 2.608 81 A HA 0.952 5.279 4.320 0.011 0.000 0.292 81 A C -0.567 176.551 177.584 -0.775 0.000 1.066 81 A CA -0.199 51.542 52.037 -0.493 0.000 0.676 81 A CB 1.021 19.429 19.000 -0.987 0.000 1.277 81 A HN 2.356 nan 8.150 nan 0.000 0.413 82 S N -0.571 114.464 115.700 -1.108 0.000 2.588 82 S HA 0.979 5.455 4.470 0.011 0.000 0.269 82 S C -0.139 173.528 174.600 -1.555 0.000 1.157 82 S CA 0.111 57.370 58.200 -1.567 0.000 0.824 82 S CB 1.221 63.947 63.200 -0.790 0.000 1.126 82 S HN 2.705 nan 8.310 nan 0.000 0.464 83 G N 0.927 108.686 108.800 -1.735 0.000 2.364 83 G HA2 0.466 4.432 3.960 0.011 0.000 0.286 83 G HA3 0.466 4.432 3.960 0.011 0.000 0.286 83 G C -1.685 173.032 174.900 -0.305 0.000 1.241 83 G CA -0.327 44.359 45.100 -0.690 0.000 0.887 83 G HN 1.182 nan 8.290 nan 0.000 0.484 84 N N -2.241 116.616 118.700 0.260 0.000 2.741 84 N HA 0.763 5.509 4.740 0.011 0.000 0.310 84 N C -1.183 174.609 175.510 0.470 0.000 1.295 84 N CA -0.887 52.348 53.050 0.309 0.000 0.893 84 N CB 2.583 41.152 38.487 0.138 0.000 1.247 84 N HN 0.491 nan 8.380 nan 0.000 0.596 85 V N -0.005 119.986 119.914 0.128 0.000 2.841 85 V HA 0.576 4.702 4.120 0.011 0.000 0.310 85 V C -1.454 174.465 176.094 -0.292 0.000 1.090 85 V CA -0.662 61.694 62.300 0.093 0.000 0.930 85 V CB 1.202 33.080 31.823 0.092 0.000 1.014 85 V HN 0.599 nan 8.190 nan 0.000 0.425 86 F N 0.572 120.580 119.950 0.098 0.000 2.613 86 F HA 0.762 5.296 4.527 0.011 0.000 0.314 86 F C 0.388 176.211 175.800 0.039 0.000 1.075 86 F CA -0.688 57.364 58.000 0.086 0.000 0.945 86 F CB 2.413 41.527 39.000 0.190 0.000 1.310 86 F HN 0.555 nan 8.300 nan 0.000 0.467 87 T N -1.538 113.141 114.554 0.208 0.000 2.888 87 T HA 0.758 5.114 4.350 0.011 0.000 0.284 87 T C -1.287 173.499 174.700 0.143 0.000 1.017 87 T CA -0.470 61.695 62.100 0.108 0.000 1.022 87 T CB 2.357 71.248 68.868 0.038 0.000 1.013 87 T HN 0.581 nan 8.240 nan 0.000 0.465 88 D N -0.124 120.325 120.400 0.082 0.000 2.713 88 D HA 0.334 4.980 4.640 0.011 0.000 0.306 88 D C -1.040 175.275 176.300 0.025 0.000 1.299 88 D CA -0.513 53.537 54.000 0.082 0.000 0.823 88 D CB 2.080 42.938 40.800 0.096 0.000 1.353 88 D HN 0.549 nan 8.370 nan 0.000 0.447 89 S N -0.076 115.634 115.700 0.018 0.000 2.545 89 S HA 0.571 5.048 4.470 0.011 0.000 0.275 89 S C -0.334 174.213 174.600 -0.088 0.000 1.299 89 S CA -0.486 57.681 58.200 -0.056 0.000 1.048 89 S CB 1.031 64.199 63.200 -0.054 0.000 0.938 89 S HN 0.251 nan 8.310 nan 0.000 0.496 90 V N 3.579 123.435 119.914 -0.097 0.000 2.525 90 V HA 0.425 4.551 4.120 0.011 0.000 0.299 90 V C -0.241 175.821 176.094 -0.053 0.000 1.034 90 V CA -0.637 61.606 62.300 -0.094 0.000 0.863 90 V CB 2.117 33.899 31.823 -0.069 0.000 0.999 90 V HN 0.884 nan 8.190 nan 0.000 0.423 91 T N 4.363 118.844 114.554 -0.121 0.000 2.797 91 T HA 0.710 5.066 4.350 0.011 0.000 0.279 91 T C -0.618 173.962 174.700 -0.200 0.000 0.991 91 T CA -0.465 61.578 62.100 -0.095 0.000 0.979 91 T CB 1.742 70.570 68.868 -0.067 0.000 0.943 91 T HN 0.358 nan 8.240 nan 0.000 0.444 92 V N 2.134 121.917 119.914 -0.218 0.000 2.569 92 V HA 0.627 4.753 4.120 0.011 0.000 0.301 92 V C 0.861 176.907 176.094 -0.080 0.000 1.044 92 V CA -0.533 61.597 62.300 -0.284 0.000 0.874 92 V CB 1.387 32.747 31.823 -0.772 0.000 1.002 92 V HN 1.187 nan 8.190 nan 0.000 0.424 93 G N 3.428 112.238 108.800 0.016 0.000 2.283 93 G HA2 0.049 4.015 3.960 0.011 0.000 0.280 93 G HA3 0.049 4.015 3.960 0.011 0.000 0.280 93 G C 1.247 176.209 174.900 0.104 0.000 1.029 93 G CA 1.023 46.189 45.100 0.110 0.000 0.840 93 G HN 2.421 nan 8.290 nan 0.000 0.505 94 G N -3.276 105.558 108.800 0.056 0.000 2.179 94 G HA2 -0.070 3.896 3.960 0.011 0.000 0.260 94 G HA3 -0.070 3.896 3.960 0.011 0.000 0.260 94 G C 0.416 175.353 174.900 0.061 0.000 0.977 94 G CA 0.548 45.681 45.100 0.054 0.000 0.641 94 G HN 1.657 nan 8.290 nan 0.000 0.533 95 V N 1.922 121.884 119.914 0.081 0.000 2.383 95 V HA 0.593 4.719 4.120 0.011 0.000 0.275 95 V C 0.484 176.641 176.094 0.105 0.000 1.036 95 V CA 0.106 62.462 62.300 0.093 0.000 0.889 95 V CB 1.530 33.426 31.823 0.121 0.000 0.985 95 V HN 0.268 nan 8.190 nan 0.000 0.459 96 T N 4.683 119.245 114.554 0.013 0.000 2.771 96 T HA 0.634 4.991 4.350 0.011 0.000 0.281 96 T C 0.105 174.702 174.700 -0.172 0.000 0.982 96 T CA -0.259 61.790 62.100 -0.086 0.000 0.978 96 T CB 1.464 70.195 68.868 -0.229 0.000 0.930 96 T HN 0.841 nan 8.240 nan 0.000 0.447 97 A N 4.005 126.750 122.820 -0.124 0.000 2.249 97 A HA 0.522 4.848 4.320 0.011 0.000 0.314 97 A C -0.144 177.327 177.584 -0.189 0.000 1.290 97 A CA -0.694 51.243 52.037 -0.167 0.000 0.893 97 A CB 0.179 19.088 19.000 -0.151 0.000 1.165 97 A HN 0.885 nan 8.150 nan 0.000 0.530 98 H N 1.117 120.168 119.070 -0.031 0.000 2.487 98 H HA 0.398 4.960 4.556 0.011 0.000 0.333 98 H C 1.327 176.641 175.328 -0.023 0.000 1.114 98 H CA 0.916 56.955 56.048 -0.016 0.000 1.310 98 H CB 1.560 31.313 29.762 -0.016 0.000 1.462 98 H HN 1.223 nan 8.280 nan 0.000 0.516 99 G N 2.791 111.652 108.800 0.102 0.000 2.153 99 G HA2 -0.299 3.667 3.960 0.011 0.000 0.252 99 G HA3 -0.299 3.667 3.960 0.011 0.000 0.252 99 G C 0.419 175.326 174.900 0.011 0.000 0.994 99 G CA 0.555 45.684 45.100 0.048 0.000 0.698 99 G HN 0.632 nan 8.290 nan 0.000 0.521 100 Q N 0.581 120.381 119.800 0.001 0.000 2.332 100 Q HA 0.643 4.989 4.340 0.011 0.000 0.263 100 Q C 0.577 176.566 176.000 -0.017 0.000 0.979 100 Q CA 0.535 56.329 55.803 -0.015 0.000 0.885 100 Q CB 0.811 29.549 28.738 -0.000 0.000 1.218 100 Q HN 1.232 nan 8.270 nan 0.000 0.405 101 A N 4.184 126.987 122.820 -0.028 0.000 2.451 101 A HA 0.450 4.777 4.320 0.011 0.000 0.266 101 A C -0.764 176.788 177.584 -0.053 0.000 1.119 101 A CA -0.464 51.555 52.037 -0.029 0.000 0.786 101 A CB 0.257 19.233 19.000 -0.040 0.000 1.061 101 A HN 0.565 nan 8.150 nan 0.000 0.503 102 V N 4.481 124.381 119.914 -0.024 0.000 2.384 102 V HA 0.229 4.355 4.120 0.011 0.000 0.287 102 V C -0.049 176.046 176.094 0.003 0.000 1.020 102 V CA -0.423 61.825 62.300 -0.087 0.000 0.850 102 V CB 1.357 33.055 31.823 -0.209 0.000 0.987 102 V HN 0.965 nan 8.190 nan 0.000 0.436 103 Q N 3.558 123.258 119.800 -0.167 0.000 2.377 103 Q HA 0.613 4.959 4.340 0.011 0.000 0.249 103 Q C 0.110 176.155 176.000 0.075 0.000 1.005 103 Q CA -0.281 55.322 55.803 -0.333 0.000 0.912 103 Q CB 1.539 29.464 28.738 -1.355 0.000 1.223 103 Q HN 0.870 nan 8.270 nan 0.000 0.459 104 A N 2.303 125.431 122.820 0.514 0.000 2.354 104 A HA 0.558 4.885 4.320 0.011 0.000 0.281 104 A C 0.140 178.126 177.584 0.669 0.000 1.174 104 A CA -0.418 51.962 52.037 0.571 0.000 0.828 104 A CB 0.369 19.695 19.000 0.542 0.000 1.099 104 A HN 0.778 nan 8.150 nan 0.000 0.516 105 A N 2.355 125.496 122.820 0.536 0.000 2.440 105 A HA 0.416 4.742 4.320 0.011 0.000 0.251 105 A C 0.701 178.326 177.584 0.069 0.000 1.089 105 A CA -0.028 52.182 52.037 0.288 0.000 0.779 105 A CB 0.190 19.222 19.000 0.052 0.000 1.022 105 A HN 0.940 nan 8.150 nan 0.000 0.492 106 Q N -0.008 119.737 119.800 -0.091 0.000 2.322 106 Q HA 0.145 4.492 4.340 0.011 0.000 0.250 106 Q C 0.325 176.233 176.000 -0.153 0.000 0.853 106 Q CA 0.317 56.062 55.803 -0.096 0.000 0.951 106 Q CB 0.747 29.426 28.738 -0.097 0.000 1.114 106 Q HN 0.863 nan 8.270 nan 0.000 0.523 107 Q N 0.907 120.557 119.800 -0.251 0.000 2.340 107 Q HA 0.571 4.918 4.340 0.011 0.000 0.276 107 Q C -1.778 174.053 176.000 -0.283 0.000 1.048 107 Q CA -0.605 55.066 55.803 -0.221 0.000 0.832 107 Q CB 2.170 30.779 28.738 -0.214 0.000 1.373 107 Q HN 0.236 nan 8.270 nan 0.000 0.409 108 I N -0.471 119.995 120.570 -0.174 0.000 2.752 108 I HA 0.581 4.757 4.170 0.011 0.000 0.295 108 I C -0.235 175.926 176.117 0.074 0.000 1.219 108 I CA -0.945 60.294 61.300 -0.103 0.000 1.030 108 I CB 2.164 40.079 38.000 -0.142 0.000 1.259 108 I HN 0.659 nan 8.210 nan 0.000 0.423 109 S N 3.682 119.510 115.700 0.213 0.000 2.624 109 S HA 0.539 5.016 4.470 0.011 0.000 0.263 109 S C 1.383 176.081 174.600 0.163 0.000 1.287 109 S CA -0.004 58.291 58.200 0.160 0.000 0.990 109 S CB 1.538 64.831 63.200 0.154 0.000 0.950 109 S HN 1.061 nan 8.310 nan 0.000 0.561 110 A N 0.790 123.664 122.820 0.090 0.000 1.917 110 A HA -0.183 4.144 4.320 0.011 0.000 0.219 110 A C 2.250 179.875 177.584 0.069 0.000 1.182 110 A CA 2.128 54.213 52.037 0.080 0.000 0.633 110 A CB -1.384 17.643 19.000 0.045 0.000 0.819 110 A HN 0.875 nan 8.150 nan 0.000 0.448 111 Q N -0.993 118.793 119.800 -0.023 0.000 2.096 111 Q HA -0.159 4.188 4.340 0.011 0.000 0.204 111 Q C 1.671 177.621 176.000 -0.084 0.000 0.982 111 Q CA 1.994 57.717 55.803 -0.132 0.000 0.850 111 Q CB -0.528 28.021 28.738 -0.315 0.000 0.901 111 Q HN 0.731 nan 8.270 nan 0.000 0.422 112 F N 0.628 120.717 119.950 0.232 0.000 2.259 112 F HA -0.066 4.467 4.527 0.011 0.000 0.298 112 F C 2.112 178.161 175.800 0.415 0.000 1.088 112 F CA 0.897 59.116 58.000 0.364 0.000 1.358 112 F CB -0.377 38.879 39.000 0.428 0.000 1.040 112 F HN 0.097 nan 8.300 nan 0.000 0.505 113 Q N -0.096 119.967 119.800 0.439 0.000 2.224 113 Q HA -0.209 4.137 4.340 0.011 0.000 0.203 113 Q C 1.896 178.085 176.000 0.315 0.000 0.970 113 Q CA 1.341 57.368 55.803 0.373 0.000 0.865 113 Q CB -0.347 28.531 28.738 0.233 0.000 0.922 113 Q HN 0.565 nan 8.270 nan 0.000 0.445 114 Q N 0.317 120.256 119.800 0.232 0.000 2.250 114 Q HA -0.036 4.311 4.340 0.011 0.000 0.200 114 Q C 0.217 176.311 176.000 0.157 0.000 0.941 114 Q CA 0.228 56.125 55.803 0.157 0.000 0.872 114 Q CB 0.345 29.137 28.738 0.091 0.000 0.965 114 Q HN 0.135 nan 8.270 nan 0.000 0.480 115 D N 0.910 121.437 120.400 0.212 0.000 2.374 115 D HA -0.011 4.635 4.640 0.011 0.000 0.240 115 D C 0.407 176.819 176.300 0.187 0.000 1.229 115 D CA 0.145 54.254 54.000 0.181 0.000 0.895 115 D CB 0.989 41.911 40.800 0.204 0.000 1.046 115 D HN 0.146 nan 8.370 nan 0.000 0.498 116 T N 0.314 114.872 114.554 0.007 0.000 3.144 116 T HA 0.052 4.408 4.350 0.011 0.000 0.249 116 T C 1.153 175.717 174.700 -0.226 0.000 1.089 116 T CA -0.261 61.682 62.100 -0.263 0.000 0.989 116 T CB 0.030 68.710 68.868 -0.313 0.000 0.992 116 T HN 0.155 nan 8.240 nan 0.000 0.540 117 N N 2.610 121.267 118.700 -0.073 0.000 2.409 117 N HA 0.028 4.774 4.740 0.011 0.000 0.179 117 N C 0.400 175.879 175.510 -0.051 0.000 1.032 117 N CA 0.636 53.648 53.050 -0.063 0.000 0.898 117 N CB -0.075 38.397 38.487 -0.025 0.000 0.971 117 N HN 0.808 nan 8.380 nan 0.000 0.441 118 N N -0.965 117.732 118.700 -0.005 0.000 2.405 118 N HA 0.232 4.979 4.740 0.011 0.000 0.285 118 N C -1.062 174.427 175.510 -0.036 0.000 1.262 118 N CA -0.621 52.424 53.050 -0.009 0.000 0.773 118 N CB 1.144 39.646 38.487 0.025 0.000 1.490 118 N HN -0.314 nan 8.380 nan 0.000 0.486 119 D N -0.993 119.354 120.400 -0.090 0.000 2.462 119 D HA 0.364 5.010 4.640 0.011 0.000 0.221 119 D C 0.222 176.501 176.300 -0.035 0.000 1.173 119 D CA 0.240 54.140 54.000 -0.168 0.000 0.831 119 D CB 0.389 41.153 40.800 -0.061 0.000 1.001 119 D HN 0.824 nan 8.370 nan 0.000 0.499 120 G N 0.063 108.718 108.800 -0.241 0.000 2.357 120 G HA2 0.209 4.176 3.960 0.011 0.000 0.289 120 G HA3 0.209 4.176 3.960 0.011 0.000 0.289 120 G C -2.119 172.330 174.900 -0.752 0.000 1.302 120 G CA -0.994 43.575 45.100 -0.886 0.000 0.936 120 G HN 0.024 nan 8.290 nan 0.000 0.513 121 L N -0.338 120.254 121.223 -1.052 0.000 2.370 121 L HA 0.814 5.161 4.340 0.011 0.000 0.266 121 L C -0.331 176.290 176.870 -0.415 0.000 1.002 121 L CA -0.650 53.869 54.840 -0.535 0.000 0.818 121 L CB 2.002 43.837 42.059 -0.374 0.000 1.325 121 L HN 0.732 nan 8.230 nan 0.000 0.418 122 L N 1.920 122.956 121.223 -0.312 0.000 2.318 122 L HA 0.747 5.093 4.340 0.011 0.000 0.277 122 L C 0.238 176.894 176.870 -0.357 0.000 1.008 122 L CA -0.329 54.245 54.840 -0.445 0.000 0.846 122 L CB 1.088 42.660 42.059 -0.811 0.000 1.220 122 L HN 0.705 nan 8.230 nan 0.000 0.423 123 G N 4.507 113.199 108.800 -0.181 0.000 2.403 123 G HA2 0.411 4.378 3.960 0.011 0.000 0.259 123 G HA3 0.411 4.378 3.960 0.011 0.000 0.259 123 G C 0.052 174.896 174.900 -0.093 0.000 1.244 123 G CA -0.370 44.704 45.100 -0.044 0.000 0.849 123 G HN 0.731 nan 8.290 nan 0.000 0.532 124 L N 1.562 122.765 121.223 -0.034 0.000 3.333 124 L HA 0.317 4.663 4.340 0.011 0.000 0.299 124 L C 1.463 178.479 176.870 0.244 0.000 1.256 124 L CA -0.323 54.485 54.840 -0.054 0.000 1.037 124 L CB 0.214 42.014 42.059 -0.432 0.000 1.423 124 L HN 0.627 nan 8.230 nan 0.000 0.605 125 A N -0.161 122.826 122.820 0.278 0.000 2.251 125 A HA 0.513 4.839 4.320 0.011 0.000 0.278 125 A C -0.304 177.333 177.584 0.089 0.000 1.206 125 A CA -0.189 52.049 52.037 0.335 0.000 0.822 125 A CB 0.086 19.311 19.000 0.376 0.000 1.187 125 A HN 0.067 nan 8.150 nan 0.000 0.504 126 F N -0.137 119.826 119.950 0.022 0.000 2.459 126 F HA 0.159 4.693 4.527 0.011 0.000 0.346 126 F C 1.855 177.661 175.800 0.010 0.000 1.128 126 F CA 0.845 58.831 58.000 -0.024 0.000 1.268 126 F CB 0.705 39.602 39.000 -0.171 0.000 1.161 126 F HN 0.477 nan 8.300 nan 0.000 0.583 127 S N 0.199 116.013 115.700 0.190 0.000 2.469 127 S HA -0.182 4.295 4.470 0.011 0.000 0.238 127 S C 2.182 176.830 174.600 0.079 0.000 0.998 127 S CA 1.122 59.389 58.200 0.112 0.000 0.957 127 S CB -0.478 62.774 63.200 0.087 0.000 0.764 127 S HN 0.769 nan 8.310 nan 0.000 0.514 128 S N 2.357 118.104 115.700 0.077 0.000 2.440 128 S HA -0.094 4.383 4.470 0.011 0.000 0.238 128 S C 1.523 176.120 174.600 -0.004 0.000 1.010 128 S CA 1.078 59.288 58.200 0.017 0.000 0.972 128 S CB -0.857 62.327 63.200 -0.028 0.000 0.774 128 S HN 0.801 nan 8.310 nan 0.000 0.501 129 I N -1.078 119.493 120.570 0.001 0.000 3.928 129 I HA 0.299 4.475 4.170 0.011 0.000 0.335 129 I C 0.379 176.514 176.117 0.031 0.000 1.325 129 I CA -0.700 60.591 61.300 -0.016 0.000 1.107 129 I CB -0.384 37.564 38.000 -0.087 0.000 1.014 129 I HN 0.095 nan 8.210 nan 0.000 0.400 130 N N 2.956 121.685 118.700 0.049 0.000 2.412 130 N HA -0.080 4.666 4.740 0.011 0.000 0.254 130 N C 1.120 176.670 175.510 0.067 0.000 1.232 130 N CA 1.145 54.232 53.050 0.061 0.000 0.880 130 N CB 1.148 39.668 38.487 0.055 0.000 1.076 130 N HN 0.397 nan 8.380 nan 0.000 0.458 131 T N -0.237 114.372 114.554 0.092 0.000 3.129 131 T HA 0.065 4.422 4.350 0.011 0.000 0.251 131 T C 0.842 175.630 174.700 0.148 0.000 1.117 131 T CA -0.245 61.923 62.100 0.114 0.000 1.034 131 T CB -0.175 68.781 68.868 0.145 0.000 0.968 131 T HN 0.179 nan 8.240 nan 0.000 0.526 132 V N 2.914 122.921 119.914 0.155 0.000 2.599 132 V HA 0.168 4.295 4.120 0.011 0.000 0.300 132 V C 0.130 176.308 176.094 0.141 0.000 1.034 132 V CA 0.073 62.492 62.300 0.199 0.000 1.115 132 V CB 0.543 32.486 31.823 0.200 0.000 0.934 132 V HN 0.527 nan 8.190 nan 0.000 0.485 133 Q N 6.997 126.859 119.800 0.104 0.000 2.342 133 Q HA 0.381 4.727 4.340 0.011 0.000 0.267 133 Q C -1.923 173.921 176.000 -0.260 0.000 1.038 133 Q CA -1.937 53.840 55.803 -0.043 0.000 0.832 133 Q CB 2.330 31.038 28.738 -0.049 0.000 1.323 133 Q HN 0.411 nan 8.270 nan 0.000 0.448 134 P HA -0.005 nan 4.420 nan 0.000 0.240 134 P C -0.378 176.835 177.300 -0.146 0.000 1.190 134 P CA 0.637 63.555 63.100 -0.303 0.000 0.781 134 P CB 0.975 32.468 31.700 -0.345 0.000 0.931 135 Q N 0.421 120.193 119.800 -0.047 0.000 2.330 135 Q HA 0.345 4.692 4.340 0.011 0.000 0.269 135 Q C 0.018 176.129 176.000 0.185 0.000 1.022 135 Q CA -0.616 55.260 55.803 0.121 0.000 0.796 135 Q CB 2.073 30.940 28.738 0.214 0.000 1.271 135 Q HN 0.020 nan 8.270 nan 0.000 0.450 136 S N 2.404 118.167 115.700 0.106 0.000 2.579 136 S HA 0.235 4.712 4.470 0.011 0.000 0.275 136 S C -0.002 174.649 174.600 0.085 0.000 1.345 136 S CA -0.650 57.608 58.200 0.095 0.000 1.031 136 S CB 1.051 64.288 63.200 0.061 0.000 0.892 136 S HN 0.440 nan 8.310 nan 0.000 0.529 137 Q N 0.953 120.792 119.800 0.066 0.000 2.306 137 Q HA 0.487 4.834 4.340 0.011 0.000 0.269 137 Q C -0.008 176.005 176.000 0.023 0.000 1.053 137 Q CA -0.668 55.155 55.803 0.033 0.000 0.879 137 Q CB 1.483 30.230 28.738 0.014 0.000 1.344 137 Q HN 0.932 nan 8.270 nan 0.000 0.464 138 T N -2.022 112.535 114.554 0.005 0.000 2.913 138 T HA 0.412 4.768 4.350 0.011 0.000 0.287 138 T C 0.565 175.265 174.700 0.001 0.000 1.008 138 T CA -0.668 61.434 62.100 0.005 0.000 1.067 138 T CB 0.760 69.617 68.868 -0.019 0.000 0.996 138 T HN 0.623 nan 8.240 nan 0.000 0.513 139 T N 0.359 114.928 114.554 0.025 0.000 2.766 139 T HA 0.203 4.559 4.350 0.011 0.000 0.295 139 T C 0.881 175.597 174.700 0.027 0.000 1.024 139 T CA -0.703 61.420 62.100 0.038 0.000 1.018 139 T CB 0.144 69.064 68.868 0.088 0.000 1.002 139 T HN 0.551 nan 8.240 nan 0.000 0.532 140 F N 1.022 120.899 119.950 -0.121 0.000 2.120 140 F HA -0.063 4.471 4.527 0.011 0.000 0.300 140 F C 1.767 177.520 175.800 -0.079 0.000 1.095 140 F CA 1.433 59.337 58.000 -0.160 0.000 1.249 140 F CB -0.611 38.217 39.000 -0.287 0.000 0.995 140 F HN 0.657 nan 8.300 nan 0.000 0.480 141 F N 1.460 121.329 119.950 -0.135 0.000 2.102 141 F HA -0.170 4.364 4.527 0.011 0.000 0.298 141 F C 2.227 177.962 175.800 -0.108 0.000 1.105 141 F CA 2.123 60.052 58.000 -0.119 0.000 1.239 141 F CB -0.901 38.142 39.000 0.072 0.000 0.991 141 F HN -0.075 nan 8.300 nan 0.000 0.474 142 D N -0.427 119.882 120.400 -0.152 0.000 2.178 142 D HA -0.137 4.510 4.640 0.011 0.000 0.201 142 D C 2.263 178.408 176.300 -0.260 0.000 0.980 142 D CA 1.757 55.618 54.000 -0.233 0.000 0.842 142 D CB -0.484 40.291 40.800 -0.042 0.000 0.948 142 D HN 0.313 nan 8.370 nan 0.000 0.472 143 T N 0.195 114.595 114.554 -0.257 0.000 2.777 143 T HA -0.095 4.261 4.350 0.011 0.000 0.266 143 T C 2.081 176.595 174.700 -0.310 0.000 1.040 143 T CA 1.456 63.406 62.100 -0.249 0.000 1.141 143 T CB -0.038 68.691 68.868 -0.231 0.000 0.868 143 T HN 0.190 nan 8.240 nan 0.000 0.444 144 V N -0.472 119.161 119.914 -0.468 0.000 3.590 144 V HA 0.324 4.450 4.120 0.011 0.000 0.265 144 V C 2.116 178.024 176.094 -0.310 0.000 1.239 144 V CA 0.527 62.581 62.300 -0.409 0.000 1.117 144 V CB -0.509 30.959 31.823 -0.591 0.000 0.818 144 V HN 0.251 nan 8.190 nan 0.000 0.451 145 K N 2.429 122.571 120.400 -0.429 0.000 2.077 145 K HA -0.285 4.042 4.320 0.011 0.000 0.213 145 K C 2.319 178.810 176.600 -0.181 0.000 1.051 145 K CA 2.597 58.628 56.287 -0.428 0.000 0.929 145 K CB -0.417 31.726 32.500 -0.596 0.000 0.715 145 K HN 0.761 nan 8.250 nan 0.000 0.451 146 S N -0.428 115.183 115.700 -0.147 0.000 2.474 146 S HA -0.096 4.381 4.470 0.011 0.000 0.235 146 S C 1.819 176.393 174.600 -0.043 0.000 0.997 146 S CA 1.278 59.434 58.200 -0.073 0.000 0.949 146 S CB -0.177 62.985 63.200 -0.063 0.000 0.766 146 S HN 0.447 nan 8.310 nan 0.000 0.517 147 S N 0.658 116.326 115.700 -0.053 0.000 2.524 147 S HA 0.333 4.810 4.470 0.011 0.000 0.216 147 S C 0.618 175.228 174.600 0.017 0.000 0.987 147 S CA -0.599 57.590 58.200 -0.019 0.000 0.909 147 S CB -0.621 62.562 63.200 -0.029 0.000 0.781 147 S HN 0.494 nan 8.310 nan 0.000 0.521 148 L N 1.149 122.391 121.223 0.032 0.000 2.464 148 L HA 0.394 4.741 4.340 0.011 0.000 0.264 148 L C 1.895 178.830 176.870 0.109 0.000 1.199 148 L CA -0.152 54.752 54.840 0.107 0.000 0.818 148 L CB 0.282 42.448 42.059 0.179 0.000 1.102 148 L HN 0.261 nan 8.230 nan 0.000 0.473 149 A N 2.013 124.916 122.820 0.139 0.000 1.933 149 A HA -0.092 4.235 4.320 0.011 0.000 0.218 149 A C 0.800 178.463 177.584 0.132 0.000 1.175 149 A CA 1.318 53.428 52.037 0.123 0.000 0.628 149 A CB -0.110 18.972 19.000 0.136 0.000 0.814 149 A HN 0.805 nan 8.150 nan 0.000 0.444 150 Q N -1.360 118.545 119.800 0.175 0.000 2.345 150 Q HA 0.342 4.689 4.340 0.011 0.000 0.275 150 Q C -2.857 173.274 176.000 0.217 0.000 1.063 150 Q CA -2.181 53.723 55.803 0.167 0.000 0.819 150 Q CB 2.767 31.607 28.738 0.170 0.000 1.356 150 Q HN 0.078 nan 8.270 nan 0.000 0.418 151 P HA 0.118 nan 4.420 nan 0.000 0.225 151 P C -1.323 176.284 177.300 0.511 0.000 1.813 151 P CA -0.021 63.242 63.100 0.271 0.000 1.013 151 P CB -0.315 31.478 31.700 0.156 0.000 1.961 152 L N -0.413 121.134 121.223 0.541 0.000 2.600 152 L HA 0.854 5.200 4.340 0.011 0.000 0.257 152 L C -1.021 176.002 176.870 0.255 0.000 1.048 152 L CA -1.598 53.439 54.840 0.328 0.000 0.869 152 L CB 1.145 43.263 42.059 0.098 0.000 1.482 152 L HN -0.022 nan 8.230 nan 0.000 0.408 153 F N -1.152 118.662 119.950 -0.227 0.000 2.626 153 F HA 1.061 5.593 4.527 0.010 0.000 0.311 153 F C -0.604 174.950 175.800 -0.410 0.000 1.088 153 F CA -0.752 56.977 58.000 -0.452 0.000 0.949 153 F CB 1.454 39.917 39.000 -0.894 0.000 1.322 153 F HN 0.913 nan 8.300 nan 0.000 0.461 154 A N 1.391 124.003 122.820 -0.346 0.000 2.539 154 A HA 0.849 5.175 4.320 0.011 0.000 0.296 154 A C -2.000 175.335 177.584 -0.415 0.000 1.073 154 A CA -0.821 50.908 52.037 -0.513 0.000 0.700 154 A CB 1.879 20.460 19.000 -0.699 0.000 1.296 154 A HN 1.623 nan 8.150 nan 0.000 0.405 155 V N 0.196 119.784 119.914 -0.544 0.000 2.841 155 V HA 0.831 4.958 4.120 0.011 0.000 0.310 155 V C -0.690 175.166 176.094 -0.396 0.000 1.090 155 V CA 0.142 62.160 62.300 -0.470 0.000 0.930 155 V CB 1.873 33.451 31.823 -0.408 0.000 1.014 155 V HN 1.992 nan 8.190 nan 0.000 0.425 156 A N 7.431 130.096 122.820 -0.259 0.000 2.409 156 A HA 0.766 5.092 4.320 0.011 0.000 0.300 156 A C -1.040 176.416 177.584 -0.214 0.000 1.273 156 A CA -0.471 51.516 52.037 -0.083 0.000 0.774 156 A CB 0.519 19.580 19.000 0.101 0.000 1.144 156 A HN 0.831 nan 8.150 nan 0.000 0.472 157 L N 2.231 123.299 121.223 -0.259 0.000 2.307 157 L HA 0.530 4.876 4.340 0.011 0.000 0.282 157 L C 0.209 177.015 176.870 -0.106 0.000 1.051 157 L CA -0.367 54.253 54.840 -0.367 0.000 0.804 157 L CB 1.677 43.346 42.059 -0.650 0.000 1.197 157 L HN 0.670 nan 8.230 nan 0.000 0.431 158 K N 0.169 120.610 120.400 0.069 0.000 2.395 158 K HA 0.388 4.714 4.320 0.011 0.000 0.245 158 K C -1.180 175.591 176.600 0.284 0.000 1.017 158 K CA -1.124 55.254 56.287 0.150 0.000 0.852 158 K CB 1.996 34.557 32.500 0.102 0.000 1.311 158 K HN 0.397 nan 8.250 nan 0.000 0.452 159 H N 1.766 120.911 119.070 0.125 0.000 2.723 159 H HA 0.058 4.616 4.556 0.003 0.000 0.294 159 H C -0.576 174.789 175.328 0.061 0.000 1.079 159 H CA 0.669 56.783 56.048 0.110 0.000 1.411 159 H CB 0.225 30.035 29.762 0.079 0.000 1.439 159 H HN 0.506 nan 8.280 nan 0.000 0.474 160 Q N 2.567 122.179 119.800 -0.314 0.000 2.434 160 Q HA -0.293 4.053 4.340 0.011 0.000 0.299 160 Q C -0.691 175.223 176.000 -0.143 0.000 1.286 160 Q CA 1.012 56.630 55.803 -0.308 0.000 0.872 160 Q CB -1.049 27.395 28.738 -0.490 0.000 1.193 160 Q HN 0.787 nan 8.270 nan 0.000 0.466 161 Q N -1.205 118.567 119.800 -0.047 0.000 2.482 161 Q HA 0.453 4.800 4.340 0.011 0.000 0.286 161 Q C -2.706 173.310 176.000 0.027 0.000 1.007 161 Q CA -2.187 53.608 55.803 -0.013 0.000 0.801 161 Q CB 2.363 31.105 28.738 0.007 0.000 1.455 161 Q HN -0.101 nan 8.270 nan 0.000 0.398 162 P HA 0.210 nan 4.420 nan 0.000 0.271 162 P C -0.665 176.656 177.300 0.036 0.000 1.218 162 P CA 0.052 63.170 63.100 0.030 0.000 0.780 162 P CB 0.716 32.423 31.700 0.011 0.000 0.901 163 G N 0.085 108.904 108.800 0.032 0.000 3.211 163 G HA2 0.706 4.672 3.960 0.011 0.000 0.262 163 G HA3 0.706 4.672 3.960 0.011 0.000 0.262 163 G C -1.103 173.765 174.900 -0.052 0.000 1.352 163 G CA -0.696 44.392 45.100 -0.021 0.000 1.004 163 G HN 0.509 nan 8.290 nan 0.000 0.559 164 V N -3.416 116.427 119.914 -0.117 0.000 3.114 164 V HA 0.762 4.888 4.120 0.011 0.000 0.308 164 V C -1.821 174.120 176.094 -0.255 0.000 1.168 164 V CA -1.372 60.877 62.300 -0.085 0.000 1.015 164 V CB 1.677 33.513 31.823 0.023 0.000 1.050 164 V HN 0.639 nan 8.190 nan 0.000 0.433 165 Y N 0.948 121.231 120.300 -0.028 0.000 2.334 165 Y HA 0.603 5.159 4.550 0.011 0.000 0.336 165 Y C -0.085 175.773 175.900 -0.071 0.000 0.960 165 Y CA -0.437 57.603 58.100 -0.100 0.000 1.164 165 Y CB 1.463 39.902 38.460 -0.036 0.000 1.155 165 Y HN 0.691 nan 8.280 nan 0.000 0.478 166 D N 4.249 124.605 120.400 -0.073 0.000 2.274 166 D HA 0.227 4.873 4.640 0.011 0.000 0.239 166 D C -0.981 175.230 176.300 -0.148 0.000 1.104 166 D CA -0.045 53.899 54.000 -0.094 0.000 0.840 166 D CB 1.007 41.521 40.800 -0.477 0.000 1.100 166 D HN 0.253 nan 8.370 nan 0.000 0.477 167 F N 0.238 120.384 119.950 0.326 0.000 2.411 167 F HA 0.397 4.931 4.527 0.010 0.000 0.352 167 F C 1.482 177.547 175.800 0.442 0.000 1.123 167 F CA -0.401 57.830 58.000 0.384 0.000 1.044 167 F CB 1.973 41.205 39.000 0.387 0.000 1.135 167 F HN 0.555 nan 8.300 nan 0.000 0.461 168 G N 2.979 112.094 108.800 0.524 0.000 2.159 168 G HA2 -0.275 3.691 3.960 0.011 0.000 0.256 168 G HA3 -0.275 3.691 3.960 0.011 0.000 0.256 168 G C -0.368 174.816 174.900 0.473 0.000 0.977 168 G CA 0.336 45.710 45.100 0.456 0.000 0.652 168 G HN 1.041 nan 8.290 nan 0.000 0.531 169 F N -1.817 118.246 119.950 0.188 0.000 2.744 169 F HA 0.755 5.289 4.527 0.011 0.000 0.311 169 F C -1.147 174.750 175.800 0.161 0.000 1.144 169 F CA -2.478 55.614 58.000 0.153 0.000 0.938 169 F CB 0.744 39.827 39.000 0.138 0.000 1.292 169 F HN 0.047 nan 8.300 nan 0.000 0.444 170 I N 2.285 122.847 120.570 -0.013 0.000 2.354 170 I HA 0.275 4.451 4.170 0.011 0.000 0.292 170 I C -0.989 175.139 176.117 0.019 0.000 0.989 170 I CA -0.502 60.783 61.300 -0.025 0.000 1.188 170 I CB 1.447 39.545 38.000 0.163 0.000 1.342 170 I HN 0.556 nan 8.210 nan 0.000 0.457 171 D N 4.389 124.744 120.400 -0.075 0.000 2.443 171 D HA 0.181 4.828 4.640 0.011 0.000 0.221 171 D C 0.711 176.886 176.300 -0.209 0.000 1.097 171 D CA -0.091 53.891 54.000 -0.031 0.000 0.865 171 D CB 1.250 42.024 40.800 -0.044 0.000 1.034 171 D HN 0.370 nan 8.370 nan 0.000 0.511 172 S N 1.328 116.916 115.700 -0.187 0.000 2.474 172 S HA -0.139 4.338 4.470 0.011 0.000 0.235 172 S C 1.847 176.007 174.600 -0.733 0.000 0.997 172 S CA 0.937 58.789 58.200 -0.580 0.000 0.949 172 S CB -0.029 62.967 63.200 -0.340 0.000 0.766 172 S HN 0.637 nan 8.310 nan 0.000 0.517 173 S N 0.850 116.307 115.700 -0.405 0.000 2.561 173 S HA 0.139 4.616 4.470 0.011 0.000 0.225 173 S C 1.391 175.782 174.600 -0.349 0.000 0.977 173 S CA 0.208 58.214 58.200 -0.323 0.000 0.926 173 S CB -0.071 63.027 63.200 -0.170 0.000 0.769 173 S HN 0.199 nan 8.310 nan 0.000 0.533 174 K N 0.798 120.911 120.400 -0.479 0.000 2.426 174 K HA 0.192 4.518 4.320 0.011 0.000 0.193 174 K C -0.133 176.289 176.600 -0.297 0.000 1.028 174 K CA 0.239 56.277 56.287 -0.416 0.000 1.047 174 K CB -0.121 32.008 32.500 -0.617 0.000 0.821 174 K HN 0.816 nan 8.250 nan 0.000 0.513 175 Y N -1.996 118.086 120.300 -0.364 0.000 2.644 175 Y HA 0.448 5.004 4.550 0.010 0.000 0.338 175 Y C -0.315 175.499 175.900 -0.144 0.000 1.119 175 Y CA -1.685 56.284 58.100 -0.218 0.000 1.060 175 Y CB 0.552 38.887 38.460 -0.208 0.000 1.294 175 Y HN -0.121 nan 8.280 nan 0.000 0.472 176 T N -0.429 114.184 114.554 0.099 0.000 2.867 176 T HA 0.690 5.046 4.350 0.011 0.000 0.282 176 T C 0.551 175.330 174.700 0.132 0.000 1.000 176 T CA 0.073 62.195 62.100 0.036 0.000 1.042 176 T CB 0.823 69.711 68.868 0.034 0.000 0.973 176 T HN 2.171 nan 8.240 nan 0.000 0.465 177 G N 2.538 111.377 108.800 0.065 0.000 2.562 177 G HA2 -0.097 3.870 3.960 0.011 0.000 0.250 177 G HA3 -0.097 3.870 3.960 0.011 0.000 0.250 177 G C -0.187 174.819 174.900 0.176 0.000 1.269 177 G CA -0.226 44.926 45.100 0.087 0.000 0.919 177 G HN 1.209 nan 8.290 nan 0.000 0.574 178 S N -0.602 115.165 115.700 0.112 0.000 2.638 178 S HA 0.705 5.181 4.470 0.011 0.000 0.298 178 S C 0.493 175.033 174.600 -0.100 0.000 1.111 178 S CA -0.631 57.631 58.200 0.103 0.000 1.027 178 S CB 1.502 64.732 63.200 0.051 0.000 1.064 178 S HN 0.666 nan 8.310 nan 0.000 0.525 179 L N 1.714 122.800 121.223 -0.228 0.000 2.439 179 L HA 0.324 4.671 4.340 0.011 0.000 0.269 179 L C 0.293 176.901 176.870 -0.437 0.000 1.179 179 L CA 0.053 54.572 54.840 -0.536 0.000 0.828 179 L CB 0.510 42.149 42.059 -0.701 0.000 1.106 179 L HN 0.535 nan 8.230 nan 0.000 0.467 180 T N 1.270 115.482 114.554 -0.570 0.000 2.792 180 T HA 0.474 4.830 4.350 0.011 0.000 0.280 180 T C -0.822 173.655 174.700 -0.370 0.000 0.990 180 T CA -0.376 61.522 62.100 -0.336 0.000 0.960 180 T CB 0.640 69.328 68.868 -0.300 0.000 0.939 180 T HN 0.138 nan 8.240 nan 0.000 0.439 181 Y N 1.108 121.356 120.300 -0.087 0.000 2.419 181 Y HA 0.652 5.209 4.550 0.012 0.000 0.328 181 Y C 0.964 176.863 175.900 -0.002 0.000 1.162 181 Y CA -0.488 57.568 58.100 -0.073 0.000 1.174 181 Y CB 2.008 40.420 38.460 -0.080 0.000 1.228 181 Y HN 0.504 nan 8.280 nan 0.000 0.473 182 T N 0.642 115.309 114.554 0.188 0.000 2.900 182 T HA 0.587 4.944 4.350 0.011 0.000 0.303 182 T C -0.325 174.474 174.700 0.164 0.000 1.142 182 T CA -0.616 61.581 62.100 0.160 0.000 1.007 182 T CB 0.862 69.827 68.868 0.163 0.000 1.156 182 T HN 0.909 nan 8.240 nan 0.000 0.490 183 G N 1.546 110.434 108.800 0.147 0.000 2.467 183 G HA2 0.528 4.494 3.960 0.011 0.000 0.257 183 G HA3 0.528 4.494 3.960 0.011 0.000 0.257 183 G C -0.659 174.350 174.900 0.181 0.000 1.227 183 G CA -0.248 44.934 45.100 0.137 0.000 0.835 183 G HN 0.720 nan 8.290 nan 0.000 0.556 184 V N 1.929 121.950 119.914 0.179 0.000 2.483 184 V HA 0.252 4.378 4.120 0.011 0.000 0.295 184 V C -0.569 175.576 176.094 0.086 0.000 1.035 184 V CA -0.698 61.731 62.300 0.214 0.000 0.896 184 V CB 1.849 33.860 31.823 0.313 0.000 0.986 184 V HN 0.803 nan 8.190 nan 0.000 0.447 185 D N 3.652 124.096 120.400 0.075 0.000 2.396 185 D HA 0.165 4.812 4.640 0.011 0.000 0.225 185 D C 0.607 176.840 176.300 -0.112 0.000 1.121 185 D CA -0.463 53.524 54.000 -0.022 0.000 0.853 185 D CB 0.822 41.627 40.800 0.008 0.000 1.043 185 D HN 0.592 nan 8.370 nan 0.000 0.500 186 N N 1.769 120.282 118.700 -0.313 0.000 2.276 186 N HA -0.095 4.652 4.740 0.011 0.000 0.212 186 N C 1.069 176.323 175.510 -0.427 0.000 1.127 186 N CA 0.018 52.715 53.050 -0.590 0.000 0.834 186 N CB -0.079 37.482 38.487 -1.542 0.000 1.014 186 N HN 0.232 nan 8.380 nan 0.000 0.491 187 S N -0.055 115.495 115.700 -0.249 0.000 2.400 187 S HA -0.152 4.325 4.470 0.011 0.000 0.232 187 S C 1.390 175.879 174.600 -0.185 0.000 1.025 187 S CA 0.809 58.897 58.200 -0.188 0.000 0.993 187 S CB -0.237 62.892 63.200 -0.119 0.000 0.808 187 S HN 0.212 nan 8.310 nan 0.000 0.478 188 Q N 0.421 120.104 119.800 -0.195 0.000 2.220 188 Q HA 0.301 4.647 4.340 0.011 0.000 0.205 188 Q C 1.280 176.974 176.000 -0.510 0.000 0.865 188 Q CA 0.549 56.196 55.803 -0.259 0.000 0.960 188 Q CB 0.385 29.032 28.738 -0.150 0.000 1.097 188 Q HN 0.810 nan 8.270 nan 0.000 0.493 189 G N 0.678 109.247 108.800 -0.384 0.000 2.159 189 G HA2 -0.267 3.699 3.960 0.011 0.000 0.256 189 G HA3 -0.267 3.699 3.960 0.011 0.000 0.256 189 G C -0.124 174.695 174.900 -0.135 0.000 0.977 189 G CA 0.072 44.998 45.100 -0.291 0.000 0.652 189 G HN 0.250 nan 8.290 nan 0.000 0.531 190 F N -1.358 118.678 119.950 0.142 0.000 2.497 190 F HA 0.727 5.261 4.527 0.011 0.000 0.331 190 F C 0.360 176.353 175.800 0.323 0.000 1.060 190 F CA -1.912 56.250 58.000 0.271 0.000 0.989 190 F CB 0.642 39.767 39.000 0.210 0.000 1.245 190 F HN 0.007 nan 8.300 nan 0.000 0.486 191 W N 1.528 123.259 121.300 0.718 0.000 1.864 191 W HA 0.419 5.086 4.660 0.012 0.000 0.425 191 W C 0.310 177.133 176.519 0.508 0.000 0.791 191 W CA -0.182 57.531 57.345 0.613 0.000 1.650 191 W CB 0.394 30.200 29.460 0.576 0.000 1.791 191 W HN 0.222 nan 8.180 nan 0.000 0.266 192 S N 3.256 119.279 115.700 0.538 0.000 2.554 192 S HA 0.758 5.235 4.470 0.011 0.000 0.278 192 S C -0.624 174.209 174.600 0.388 0.000 1.242 192 S CA -0.565 57.852 58.200 0.361 0.000 1.051 192 S CB 0.282 63.593 63.200 0.185 0.000 0.986 192 S HN 0.260 nan 8.310 nan 0.000 0.502 193 F N 1.593 121.645 119.950 0.172 0.000 2.643 193 F HA 0.611 5.144 4.527 0.010 0.000 0.314 193 F C -0.798 175.039 175.800 0.061 0.000 1.096 193 F CA -1.286 56.780 58.000 0.110 0.000 0.953 193 F CB 0.852 39.920 39.000 0.114 0.000 1.345 193 F HN 0.468 nan 8.300 nan 0.000 0.468 194 N N 0.598 119.385 118.700 0.145 0.000 2.443 194 N HA 0.614 5.360 4.740 0.011 0.000 0.295 194 N C -1.330 174.180 175.510 -0.001 0.000 1.076 194 N CA -1.074 51.975 53.050 -0.002 0.000 0.919 194 N CB 2.527 41.031 38.487 0.030 0.000 1.176 194 N HN 0.678 nan 8.380 nan 0.000 0.487 195 V N -0.464 119.333 119.914 -0.195 0.000 2.547 195 V HA 0.382 4.508 4.120 0.011 0.000 0.299 195 V C 0.095 176.069 176.094 -0.201 0.000 1.040 195 V CA -0.505 61.662 62.300 -0.222 0.000 0.913 195 V CB 1.937 33.529 31.823 -0.385 0.000 0.992 195 V HN 0.624 nan 8.190 nan 0.000 0.449 196 D N 2.406 122.734 120.400 -0.120 0.000 2.289 196 D HA 0.126 4.773 4.640 0.011 0.000 0.207 196 D C 0.858 177.114 176.300 -0.073 0.000 0.966 196 D CA 1.588 55.542 54.000 -0.077 0.000 0.868 196 D CB 0.737 41.509 40.800 -0.048 0.000 0.943 196 D HN 0.952 nan 8.370 nan 0.000 0.514 197 S N -0.975 114.667 115.700 -0.096 0.000 2.615 197 S HA 0.495 4.971 4.470 0.011 0.000 0.268 197 S C -1.386 173.190 174.600 -0.040 0.000 1.146 197 S CA -1.120 57.039 58.200 -0.069 0.000 0.818 197 S CB 1.385 64.515 63.200 -0.117 0.000 1.111 197 S HN 0.164 nan 8.310 nan 0.000 0.465 198 Y N -1.425 118.832 120.300 -0.071 0.000 2.615 198 Y HA 0.890 5.447 4.550 0.010 0.000 0.341 198 Y C -1.041 174.768 175.900 -0.152 0.000 1.089 198 Y CA -0.959 57.054 58.100 -0.145 0.000 1.049 198 Y CB 1.514 39.986 38.460 0.019 0.000 1.296 198 Y HN 0.707 nan 8.280 nan 0.000 0.470 199 T N 2.296 116.698 114.554 -0.254 0.000 2.881 199 T HA 0.724 5.080 4.350 0.011 0.000 0.291 199 T C -1.021 173.644 174.700 -0.059 0.000 0.990 199 T CA -0.451 61.529 62.100 -0.199 0.000 0.976 199 T CB 1.036 69.797 68.868 -0.178 0.000 0.970 199 T HN 0.956 nan 8.240 nan 0.000 0.438 200 A N 2.870 125.804 122.820 0.189 0.000 2.394 200 A HA 0.787 5.114 4.320 0.011 0.000 0.333 200 A C 1.159 178.857 177.584 0.190 0.000 1.397 200 A CA 0.177 52.453 52.037 0.398 0.000 0.884 200 A CB -0.512 18.847 19.000 0.598 0.000 1.147 200 A HN 1.387 nan 8.150 nan 0.000 0.505 201 G N 2.172 111.049 108.800 0.129 0.000 2.596 201 G HA2 -0.330 3.636 3.960 0.011 0.000 0.304 201 G HA3 -0.330 3.636 3.960 0.011 0.000 0.304 201 G C 1.526 176.420 174.900 -0.010 0.000 1.189 201 G CA 1.374 46.483 45.100 0.014 0.000 0.986 201 G HN 2.041 nan 8.290 nan 0.000 0.548 202 S N 0.429 116.111 115.700 -0.030 0.000 2.593 202 S HA 0.328 4.804 4.470 0.011 0.000 0.217 202 S C 0.708 175.290 174.600 -0.030 0.000 0.966 202 S CA 1.282 59.462 58.200 -0.033 0.000 0.914 202 S CB 0.244 63.421 63.200 -0.038 0.000 0.776 202 S HN 0.684 nan 8.310 nan 0.000 0.523 203 Q N 1.307 121.101 119.800 -0.011 0.000 2.333 203 Q HA 0.603 4.949 4.340 0.011 0.000 0.267 203 Q C -1.008 174.945 176.000 -0.079 0.000 1.012 203 Q CA -0.216 55.578 55.803 -0.015 0.000 0.824 203 Q CB 2.112 30.878 28.738 0.046 0.000 1.290 203 Q HN 0.229 nan 8.270 nan 0.000 0.449 204 S N -0.022 115.571 115.700 -0.178 0.000 2.607 204 S HA 0.952 5.429 4.470 0.011 0.000 0.303 204 S C -0.239 174.050 174.600 -0.518 0.000 1.086 204 S CA -0.573 57.392 58.200 -0.391 0.000 0.995 204 S CB 1.945 64.985 63.200 -0.267 0.000 1.084 204 S HN 0.769 nan 8.310 nan 0.000 0.507 205 G N 0.324 108.562 108.800 -0.937 0.000 2.663 205 G HA2 0.511 4.477 3.960 0.011 0.000 0.299 205 G HA3 0.511 4.477 3.960 0.011 0.000 0.299 205 G C -1.866 172.879 174.900 -0.258 0.000 1.372 205 G CA -0.737 44.045 45.100 -0.531 0.000 0.781 205 G HN 0.544 nan 8.290 nan 0.000 0.491 206 D N -0.345 120.107 120.400 0.086 0.000 2.371 206 D HA 0.423 5.070 4.640 0.011 0.000 0.242 206 D C 1.098 177.580 176.300 0.305 0.000 1.218 206 D CA 0.449 54.535 54.000 0.144 0.000 0.945 206 D CB 0.987 41.867 40.800 0.132 0.000 1.137 206 D HN 0.526 nan 8.370 nan 0.000 0.464 207 G N -0.950 107.945 108.800 0.157 0.000 2.653 207 G HA2 0.489 4.455 3.960 0.011 0.000 0.265 207 G HA3 0.489 4.455 3.960 0.011 0.000 0.265 207 G C -0.619 174.395 174.900 0.190 0.000 1.237 207 G CA -0.212 44.915 45.100 0.046 0.000 0.946 207 G HN 0.486 nan 8.290 nan 0.000 0.522 208 F N -2.536 117.472 119.950 0.096 0.000 2.978 208 F HA 0.654 5.187 4.527 0.010 0.000 0.324 208 F C -0.318 175.507 175.800 0.042 0.000 1.157 208 F CA -1.038 57.001 58.000 0.066 0.000 0.879 208 F CB 0.788 39.817 39.000 0.049 0.000 1.364 208 F HN 0.768 nan 8.300 nan 0.000 0.465 209 S N -0.148 115.734 115.700 0.304 0.000 2.664 209 S HA 1.032 5.508 4.470 0.011 0.000 0.304 209 S C -0.537 174.214 174.600 0.251 0.000 1.099 209 S CA -0.230 58.040 58.200 0.116 0.000 1.003 209 S CB 1.613 64.853 63.200 0.066 0.000 1.092 209 S HN 1.932 nan 8.310 nan 0.000 0.525 210 G N -0.183 108.616 108.800 -0.001 0.000 2.608 210 G HA2 0.568 4.535 3.960 0.011 0.000 0.291 210 G HA3 0.568 4.535 3.960 0.011 0.000 0.291 210 G C -1.329 173.586 174.900 0.026 0.000 1.425 210 G CA -0.703 44.511 45.100 0.191 0.000 0.787 210 G HN 1.357 nan 8.290 nan 0.000 0.484 211 I N -1.764 118.986 120.570 0.300 0.000 2.530 211 I HA 0.846 5.023 4.170 0.011 0.000 0.297 211 I C 0.279 176.748 176.117 0.586 0.000 1.011 211 I CA -1.274 60.255 61.300 0.383 0.000 1.107 211 I CB 2.344 40.468 38.000 0.206 0.000 1.285 211 I HN 0.681 nan 8.210 nan 0.000 0.436 212 A N 3.848 127.091 122.820 0.705 0.000 2.350 212 A HA 0.360 4.686 4.320 0.011 0.000 0.293 212 A C -0.639 177.295 177.584 0.584 0.000 1.231 212 A CA -0.054 52.369 52.037 0.642 0.000 0.883 212 A CB -0.153 19.100 19.000 0.422 0.000 1.133 212 A HN 0.746 nan 8.150 nan 0.000 0.533 213 D N 2.707 123.393 120.400 0.477 0.000 2.421 213 D HA 0.219 4.865 4.640 0.011 0.000 0.254 213 D C 1.370 177.860 176.300 0.317 0.000 1.238 213 D CA 0.284 54.512 54.000 0.381 0.000 0.919 213 D CB 1.080 42.059 40.800 0.298 0.000 1.152 213 D HN 0.470 nan 8.370 nan 0.000 0.552 214 T N -0.175 114.554 114.554 0.292 0.000 2.929 214 T HA -0.026 4.330 4.350 0.011 0.000 0.271 214 T C 1.780 176.623 174.700 0.239 0.000 1.085 214 T CA 0.920 63.163 62.100 0.238 0.000 1.125 214 T CB -0.044 68.972 68.868 0.247 0.000 0.874 214 T HN 0.314 nan 8.240 nan 0.000 0.494 215 G N 0.593 109.537 108.800 0.240 0.000 2.744 215 G HA2 0.193 4.159 3.960 0.011 0.000 0.211 215 G HA3 0.193 4.159 3.960 0.011 0.000 0.211 215 G C 0.395 175.409 174.900 0.191 0.000 1.143 215 G CA 0.064 45.294 45.100 0.217 0.000 0.788 215 G HN 0.516 nan 8.290 nan 0.000 0.534 216 T N 0.337 115.005 114.554 0.190 0.000 2.794 216 T HA 0.361 4.717 4.350 0.011 0.000 0.280 216 T C 1.379 176.167 174.700 0.146 0.000 0.987 216 T CA -0.362 61.823 62.100 0.142 0.000 0.993 216 T CB 1.853 70.790 68.868 0.114 0.000 0.939 216 T HN -0.022 nan 8.240 nan 0.000 0.449 217 T N 3.267 117.885 114.554 0.107 0.000 2.777 217 T HA 0.069 4.425 4.350 0.011 0.000 0.266 217 T C 0.928 175.675 174.700 0.078 0.000 1.040 217 T CA 1.092 63.263 62.100 0.118 0.000 1.141 217 T CB -0.108 68.775 68.868 0.026 0.000 0.868 217 T HN 0.341 nan 8.240 nan 0.000 0.444 218 L N 0.157 121.376 121.223 -0.007 0.000 2.347 218 L HA 0.595 4.941 4.340 0.011 0.000 0.268 218 L C -0.574 176.278 176.870 -0.030 0.000 1.019 218 L CA -1.325 53.489 54.840 -0.043 0.000 0.806 218 L CB 0.736 42.715 42.059 -0.133 0.000 1.339 218 L HN 0.037 nan 8.230 nan 0.000 0.463 219 L N 2.063 123.235 121.223 -0.086 0.000 2.259 219 L HA 0.417 4.763 4.340 0.011 0.000 0.288 219 L C -0.801 175.897 176.870 -0.287 0.000 1.051 219 L CA 0.099 54.827 54.840 -0.186 0.000 0.824 219 L CB 0.227 42.155 42.059 -0.218 0.000 1.206 219 L HN 0.289 nan 8.230 nan 0.000 0.429 220 L N 6.643 127.683 121.223 -0.304 0.000 2.272 220 L HA 0.544 4.890 4.340 0.011 0.000 0.289 220 L C -0.432 176.182 176.870 -0.427 0.000 1.032 220 L CA -0.353 54.304 54.840 -0.306 0.000 0.810 220 L CB 1.116 43.034 42.059 -0.236 0.000 1.205 220 L HN 0.553 nan 8.230 nan 0.000 0.422 221 L N 1.171 122.140 121.223 -0.424 0.000 2.277 221 L HA 0.528 4.875 4.340 0.011 0.000 0.254 221 L C -0.522 176.098 176.870 -0.416 0.000 1.044 221 L CA -1.177 53.349 54.840 -0.523 0.000 0.842 221 L CB 1.906 43.603 42.059 -0.603 0.000 1.422 221 L HN 0.431 nan 8.230 nan 0.000 0.422 222 D N 0.469 120.587 120.400 -0.471 0.000 2.423 222 D HA -0.023 4.623 4.640 0.011 0.000 0.238 222 D C 0.367 176.531 176.300 -0.226 0.000 1.142 222 D CA 0.049 53.855 54.000 -0.323 0.000 0.884 222 D CB 0.984 41.589 40.800 -0.325 0.000 1.199 222 D HN 0.439 nan 8.370 nan 0.000 0.438 223 D N 0.245 120.563 120.400 -0.137 0.000 2.182 223 D HA -0.161 4.485 4.640 0.011 0.000 0.201 223 D C 1.962 178.234 176.300 -0.046 0.000 0.986 223 D CA 1.314 55.277 54.000 -0.062 0.000 0.847 223 D CB -0.129 40.654 40.800 -0.028 0.000 0.942 223 D HN 0.405 nan 8.370 nan 0.000 0.467 224 S N -0.066 115.595 115.700 -0.064 0.000 2.383 224 S HA -0.108 4.368 4.470 0.011 0.000 0.227 224 S C 2.225 176.803 174.600 -0.037 0.000 1.026 224 S CA 0.869 59.052 58.200 -0.029 0.000 0.981 224 S CB -0.612 62.579 63.200 -0.016 0.000 0.818 224 S HN 0.117 nan 8.310 nan 0.000 0.472 225 V N 1.733 121.569 119.914 -0.130 0.000 2.379 225 V HA -0.079 4.047 4.120 0.011 0.000 0.245 225 V C 2.667 178.690 176.094 -0.118 0.000 1.044 225 V CA 1.360 63.556 62.300 -0.174 0.000 1.036 225 V CB -0.789 30.768 31.823 -0.443 0.000 0.664 225 V HN 0.439 nan 8.190 nan 0.000 0.453 226 V N -0.062 119.770 119.914 -0.137 0.000 2.343 226 V HA -0.255 3.871 4.120 0.011 0.000 0.247 226 V C 2.589 178.670 176.094 -0.023 0.000 1.051 226 V CA 2.393 64.644 62.300 -0.083 0.000 1.036 226 V CB -0.787 31.032 31.823 -0.007 0.000 0.654 226 V HN 0.539 nan 8.190 nan 0.000 0.451 227 S N -0.983 114.721 115.700 0.006 0.000 2.368 227 S HA -0.295 4.181 4.470 0.011 0.000 0.225 227 S C 2.023 176.637 174.600 0.023 0.000 1.030 227 S CA 1.808 60.027 58.200 0.032 0.000 0.999 227 S CB -0.334 62.903 63.200 0.063 0.000 0.844 227 S HN 0.659 nan 8.310 nan 0.000 0.459 228 Q N -0.715 119.106 119.800 0.034 0.000 2.124 228 Q HA -0.186 4.160 4.340 0.011 0.000 0.202 228 Q C 1.929 177.944 176.000 0.025 0.000 0.977 228 Q CA 1.468 57.303 55.803 0.055 0.000 0.850 228 Q CB -0.177 28.634 28.738 0.121 0.000 0.901 228 Q HN 0.699 nan 8.270 nan 0.000 0.429 229 Y N -0.475 119.739 120.300 -0.144 0.000 2.133 229 Y HA -0.256 4.299 4.550 0.008 0.000 0.287 229 Y C 1.448 177.133 175.900 -0.359 0.000 1.134 229 Y CA 1.807 59.739 58.100 -0.279 0.000 1.133 229 Y CB -0.343 37.824 38.460 -0.488 0.000 0.987 229 Y HN 0.149 nan 8.280 nan 0.000 0.502 230 Y N 0.191 120.409 120.300 -0.136 0.000 2.509 230 Y HA -0.128 4.427 4.550 0.008 0.000 0.293 230 Y C 2.802 178.603 175.900 -0.165 0.000 1.133 230 Y CA 1.012 58.971 58.100 -0.236 0.000 1.283 230 Y CB -0.849 37.350 38.460 -0.434 0.000 1.001 230 Y HN 0.278 nan 8.280 nan 0.000 0.555 231 S N -0.377 115.313 115.700 -0.017 0.000 2.442 231 S HA -0.217 4.259 4.470 0.011 0.000 0.236 231 S C 1.475 176.044 174.600 -0.051 0.000 1.007 231 S CA 1.111 59.310 58.200 -0.001 0.000 0.965 231 S CB -0.333 62.870 63.200 0.004 0.000 0.773 231 S HN 0.595 nan 8.310 nan 0.000 0.504 232 Q N 0.413 120.125 119.800 -0.147 0.000 2.360 232 Q HA 0.288 4.634 4.340 0.011 0.000 0.202 232 Q C -0.634 175.250 176.000 -0.194 0.000 0.915 232 Q CA -0.004 55.689 55.803 -0.183 0.000 0.943 232 Q CB 0.616 29.197 28.738 -0.262 0.000 1.064 232 Q HN 0.394 nan 8.270 nan 0.000 0.511 233 V N 1.175 120.996 119.914 -0.155 0.000 2.347 233 V HA 0.135 4.262 4.120 0.011 0.000 0.280 233 V C 0.088 176.182 176.094 -0.001 0.000 1.021 233 V CA -0.638 61.595 62.300 -0.112 0.000 0.847 233 V CB 1.564 33.342 31.823 -0.076 0.000 0.990 233 V HN 0.045 nan 8.190 nan 0.000 0.444 234 S N 4.306 120.001 115.700 -0.009 0.000 2.546 234 S HA 0.355 4.832 4.470 0.011 0.000 0.290 234 S C 1.421 176.069 174.600 0.080 0.000 1.262 234 S CA 0.833 59.051 58.200 0.029 0.000 1.083 234 S CB -0.197 63.013 63.200 0.017 0.000 0.859 234 S HN 1.822 nan 8.310 nan 0.000 0.495 235 G N 3.199 112.051 108.800 0.086 0.000 2.168 235 G HA2 -0.215 3.751 3.960 0.011 0.000 0.263 235 G HA3 -0.215 3.751 3.960 0.011 0.000 0.263 235 G C 0.331 175.322 174.900 0.152 0.000 0.977 235 G CA 0.212 45.375 45.100 0.105 0.000 0.659 235 G HN 1.466 nan 8.290 nan 0.000 0.533 236 A N -0.099 122.845 122.820 0.206 0.000 2.498 236 A HA 0.582 4.909 4.320 0.011 0.000 0.239 236 A C 0.566 178.290 177.584 0.233 0.000 1.068 236 A CA 1.348 53.556 52.037 0.286 0.000 0.766 236 A CB 0.178 19.402 19.000 0.374 0.000 1.003 236 A HN 1.603 nan 8.150 nan 0.000 0.497 237 Q N 1.420 121.319 119.800 0.164 0.000 2.482 237 Q HA 0.492 4.838 4.340 0.011 0.000 0.286 237 Q C -1.272 174.601 176.000 -0.210 0.000 1.007 237 Q CA -0.911 54.904 55.803 0.020 0.000 0.801 237 Q CB 1.003 29.737 28.738 -0.006 0.000 1.455 237 Q HN 0.712 nan 8.270 nan 0.000 0.398 238 Q N 0.759 120.300 119.800 -0.431 0.000 2.314 238 Q HA 0.259 4.605 4.340 0.011 0.000 0.258 238 Q C -1.209 174.625 176.000 -0.277 0.000 0.954 238 Q CA 0.114 55.590 55.803 -0.544 0.000 0.890 238 Q CB 0.866 29.216 28.738 -0.645 0.000 1.210 238 Q HN 0.488 nan 8.270 nan 0.000 0.410 239 D N 0.501 120.760 120.400 -0.235 0.000 2.402 239 D HA 0.074 4.720 4.640 0.011 0.000 0.252 239 D C 0.377 176.597 176.300 -0.133 0.000 1.294 239 D CA -0.324 53.586 54.000 -0.151 0.000 0.948 239 D CB 1.128 41.854 40.800 -0.124 0.000 1.202 239 D HN 0.491 nan 8.370 nan 0.000 0.561 240 S N 3.191 118.822 115.700 -0.115 0.000 2.442 240 S HA -0.140 4.336 4.470 0.011 0.000 0.236 240 S C 1.368 175.925 174.600 -0.072 0.000 1.007 240 S CA 0.511 58.654 58.200 -0.094 0.000 0.965 240 S CB -0.067 63.084 63.200 -0.081 0.000 0.773 240 S HN 0.412 nan 8.310 nan 0.000 0.504 241 N N 2.453 121.114 118.700 -0.065 0.000 2.244 241 N HA 0.084 4.831 4.740 0.011 0.000 0.183 241 N C 1.738 177.219 175.510 -0.048 0.000 1.016 241 N CA 1.435 54.456 53.050 -0.050 0.000 0.866 241 N CB -0.583 37.877 38.487 -0.045 0.000 0.980 241 N HN 0.667 nan 8.380 nan 0.000 0.430 242 A N -0.621 122.162 122.820 -0.063 0.000 2.044 242 A HA 0.437 4.763 4.320 0.011 0.000 0.213 242 A C 1.506 179.053 177.584 -0.061 0.000 1.169 242 A CA 1.151 53.154 52.037 -0.057 0.000 0.724 242 A CB 0.036 18.992 19.000 -0.074 0.000 0.840 242 A HN 0.309 nan 8.150 nan 0.000 0.463 243 G N -3.109 105.643 108.800 -0.080 0.000 2.168 243 G HA2 0.388 4.354 3.960 0.011 0.000 0.197 243 G HA3 0.388 4.354 3.960 0.011 0.000 0.197 243 G C 0.833 175.673 174.900 -0.099 0.000 0.997 243 G CA 0.356 45.407 45.100 -0.081 0.000 0.658 243 G HN 2.055 nan 8.290 nan 0.000 0.513 244 G N -1.494 107.227 108.800 -0.132 0.000 2.367 244 G HA2 0.483 4.449 3.960 0.011 0.000 0.272 244 G HA3 0.483 4.449 3.960 0.011 0.000 0.272 244 G C -0.862 173.895 174.900 -0.239 0.000 1.271 244 G CA -0.317 44.687 45.100 -0.160 0.000 0.893 244 G HN 0.708 nan 8.290 nan 0.000 0.485 245 Y N 0.469 120.621 120.300 -0.247 0.000 2.511 245 Y HA 0.406 4.961 4.550 0.009 0.000 0.332 245 Y C 1.243 176.964 175.900 -0.298 0.000 1.177 245 Y CA 0.737 58.610 58.100 -0.379 0.000 1.422 245 Y CB 1.130 39.009 38.460 -0.969 0.000 1.271 245 Y HN 0.605 nan 8.280 nan 0.000 0.550 246 V N 1.695 121.538 119.914 -0.119 0.000 3.126 246 V HA 0.893 5.020 4.120 0.011 0.000 0.314 246 V C -1.008 174.994 176.094 -0.153 0.000 1.138 246 V CA -1.315 60.812 62.300 -0.289 0.000 1.034 246 V CB 2.253 33.935 31.823 -0.235 0.000 1.075 246 V HN 0.629 nan 8.190 nan 0.000 0.442 247 F N -1.409 118.581 119.950 0.066 0.000 2.773 247 F HA 0.609 5.139 4.527 0.005 0.000 0.314 247 F C -0.729 175.112 175.800 0.067 0.000 1.160 247 F CA -1.064 56.983 58.000 0.077 0.000 0.920 247 F CB 0.717 39.791 39.000 0.123 0.000 1.323 247 F HN 0.716 nan 8.300 nan 0.000 0.457 248 D N 0.767 121.359 120.400 0.319 0.000 2.458 248 D HA 0.046 4.693 4.640 0.011 0.000 0.243 248 D C 0.931 177.419 176.300 0.314 0.000 1.146 248 D CA 0.147 54.271 54.000 0.208 0.000 0.877 248 D CB 1.608 42.499 40.800 0.152 0.000 1.176 248 D HN 0.726 nan 8.370 nan 0.000 0.461 249 c N 2.302 121.014 118.600 0.186 0.000 2.409 249 c HA -0.139 4.437 4.570 0.011 0.000 0.284 249 c C 2.542 176.749 174.090 0.195 0.000 1.354 249 c CA 1.225 57.676 56.329 0.205 0.000 1.787 249 c CB -1.378 41.193 42.510 0.102 0.000 1.900 249 c HN 0.715 nan 8.230 nan 0.000 0.520 250 S N -0.625 115.162 115.700 0.146 0.000 2.593 250 S HA -0.011 4.465 4.470 0.011 0.000 0.217 250 S C 0.531 175.184 174.600 0.089 0.000 0.966 250 S CA 0.218 58.478 58.200 0.101 0.000 0.914 250 S CB -0.718 62.524 63.200 0.070 0.000 0.776 250 S HN 0.571 nan 8.310 nan 0.000 0.523 251 T N 3.872 118.498 114.554 0.120 0.000 2.946 251 T HA 0.105 4.461 4.350 0.011 0.000 0.311 251 T C -0.078 174.611 174.700 -0.018 0.000 1.063 251 T CA 0.065 62.191 62.100 0.044 0.000 1.139 251 T CB -0.030 68.854 68.868 0.027 0.000 0.994 251 T HN 0.464 nan 8.240 nan 0.000 0.547 252 N N 2.251 120.926 118.700 -0.041 0.000 2.408 252 N HA 0.337 5.084 4.740 0.011 0.000 0.257 252 N C -0.593 174.854 175.510 -0.106 0.000 1.064 252 N CA -0.371 52.649 53.050 -0.049 0.000 0.952 252 N CB 0.547 39.013 38.487 -0.036 0.000 1.093 252 N HN 0.436 nan 8.380 nan 0.000 0.490 253 L N 3.720 124.881 121.223 -0.104 0.000 2.325 253 L HA 0.531 4.878 4.340 0.011 0.000 0.279 253 L C -1.859 174.977 176.870 -0.056 0.000 1.054 253 L CA -1.996 52.766 54.840 -0.131 0.000 0.804 253 L CB 0.852 42.865 42.059 -0.077 0.000 1.200 253 L HN 0.302 nan 8.230 nan 0.000 0.436 254 P HA 0.144 nan 4.420 nan 0.000 0.274 254 P C -1.121 176.275 177.300 0.161 0.000 1.237 254 P CA -0.490 62.595 63.100 -0.025 0.000 0.793 254 P CB 0.616 32.229 31.700 -0.145 0.000 0.977 255 D N 0.047 120.528 120.400 0.136 0.000 2.377 255 D HA 0.331 4.977 4.640 0.011 0.000 0.245 255 D C -0.658 175.819 176.300 0.294 0.000 1.196 255 D CA 0.400 54.505 54.000 0.176 0.000 0.962 255 D CB 0.274 41.125 40.800 0.084 0.000 1.127 255 D HN 0.227 nan 8.370 nan 0.000 0.471 256 F N 0.461 120.484 119.950 0.120 0.000 2.547 256 F HA 0.396 4.929 4.527 0.010 0.000 0.316 256 F C -0.728 175.151 175.800 0.131 0.000 1.121 256 F CA -0.486 57.592 58.000 0.130 0.000 0.911 256 F CB 1.355 40.374 39.000 0.032 0.000 1.179 256 F HN 0.275 nan 8.300 nan 0.000 0.443 257 S N 4.853 120.195 115.700 -0.597 0.000 2.588 257 S HA 0.912 5.389 4.470 0.011 0.000 0.275 257 S C -1.330 173.021 174.600 -0.414 0.000 1.130 257 S CA -0.395 57.613 58.200 -0.320 0.000 0.855 257 S CB 1.556 64.638 63.200 -0.196 0.000 1.116 257 S HN 1.316 nan 8.310 nan 0.000 0.472 258 V N -1.249 118.567 119.914 -0.163 0.000 2.925 258 V HA 0.880 5.007 4.120 0.011 0.000 0.311 258 V C -0.244 175.754 176.094 -0.161 0.000 1.104 258 V CA -0.676 61.560 62.300 -0.107 0.000 0.954 258 V CB 1.388 33.237 31.823 0.044 0.000 1.022 258 V HN 1.043 nan 8.190 nan 0.000 0.427 259 S N 3.392 119.001 115.700 -0.151 0.000 2.429 259 S HA 0.769 5.245 4.470 0.011 0.000 0.302 259 S C -0.611 173.919 174.600 -0.117 0.000 1.115 259 S CA -0.537 57.573 58.200 -0.151 0.000 1.095 259 S CB 0.041 63.169 63.200 -0.120 0.000 0.987 259 S HN 0.668 nan 8.310 nan 0.000 0.474 260 I N 4.206 124.714 120.570 -0.102 0.000 2.448 260 I HA 0.271 4.447 4.170 0.011 0.000 0.281 260 I C 0.350 176.479 176.117 0.020 0.000 1.027 260 I CA -0.499 60.768 61.300 -0.055 0.000 1.111 260 I CB 1.542 39.431 38.000 -0.184 0.000 1.236 260 I HN 0.713 nan 8.210 nan 0.000 0.452 261 S N 4.519 120.236 115.700 0.029 0.000 3.614 261 S HA -0.217 4.259 4.470 0.011 0.000 0.360 261 S C 1.283 175.916 174.600 0.054 0.000 1.023 261 S CA 0.946 59.174 58.200 0.048 0.000 1.114 261 S CB -1.096 62.146 63.200 0.070 0.000 0.907 261 S HN 1.333 nan 8.310 nan 0.000 0.470 262 G N -0.570 108.249 108.800 0.032 0.000 2.225 262 G HA2 -0.363 3.603 3.960 0.011 0.000 0.254 262 G HA3 -0.363 3.603 3.960 0.011 0.000 0.254 262 G C -0.148 174.789 174.900 0.063 0.000 0.988 262 G CA 0.444 45.564 45.100 0.033 0.000 0.625 262 G HN 1.165 nan 8.290 nan 0.000 0.527 263 Y N 2.356 122.617 120.300 -0.064 0.000 2.323 263 Y HA 0.638 5.194 4.550 0.010 0.000 0.331 263 Y C 0.172 176.012 175.900 -0.100 0.000 1.092 263 Y CA -0.174 57.879 58.100 -0.079 0.000 1.150 263 Y CB 1.523 39.928 38.460 -0.093 0.000 1.200 263 Y HN 0.037 nan 8.280 nan 0.000 0.472 264 T N 6.792 120.901 114.554 -0.741 0.000 2.738 264 T HA 0.596 4.952 4.350 0.011 0.000 0.298 264 T C -0.410 173.672 174.700 -1.030 0.000 0.962 264 T CA -0.382 61.318 62.100 -0.666 0.000 0.972 264 T CB 0.018 68.675 68.868 -0.352 0.000 0.928 264 T HN 0.789 nan 8.240 nan 0.000 0.474 265 A N 3.858 126.222 122.820 -0.759 0.000 2.269 265 A HA 0.578 4.904 4.320 0.011 0.000 0.302 265 A C 0.530 178.018 177.584 -0.161 0.000 1.266 265 A CA -0.514 51.249 52.037 -0.456 0.000 0.894 265 A CB 0.134 19.075 19.000 -0.099 0.000 1.147 265 A HN 0.665 nan 8.150 nan 0.000 0.537 266 T N 2.524 116.992 114.554 -0.143 0.000 2.771 266 T HA 0.459 4.816 4.350 0.011 0.000 0.281 266 T C -0.229 174.481 174.700 0.016 0.000 0.982 266 T CA -0.263 61.812 62.100 -0.042 0.000 0.978 266 T CB 1.163 69.994 68.868 -0.063 0.000 0.930 266 T HN 0.369 nan 8.240 nan 0.000 0.447 267 V N 7.223 127.214 119.914 0.128 0.000 2.350 267 V HA 0.333 4.460 4.120 0.011 0.000 0.276 267 V C -1.966 174.199 176.094 0.118 0.000 1.028 267 V CA -2.134 60.246 62.300 0.134 0.000 0.860 267 V CB 0.853 32.836 31.823 0.267 0.000 0.990 267 V HN 0.700 nan 8.190 nan 0.000 0.453 268 P HA 0.111 nan 4.420 nan 0.000 0.271 268 P C 1.122 178.468 177.300 0.077 0.000 1.218 268 P CA 0.089 63.225 63.100 0.060 0.000 0.780 268 P CB 1.144 32.864 31.700 0.033 0.000 0.901 269 G N 2.120 110.968 108.800 0.079 0.000 2.475 269 G HA2 -0.296 3.670 3.960 0.011 0.000 0.220 269 G HA3 -0.296 3.670 3.960 0.011 0.000 0.220 269 G C 1.596 176.533 174.900 0.062 0.000 1.125 269 G CA 1.155 46.307 45.100 0.087 0.000 0.755 269 G HN 0.609 nan 8.290 nan 0.000 0.565 270 S N 0.516 116.239 115.700 0.039 0.000 2.399 270 S HA 0.003 4.479 4.470 0.011 0.000 0.231 270 S C 2.232 176.833 174.600 0.001 0.000 1.022 270 S CA 1.039 59.253 58.200 0.023 0.000 0.983 270 S CB -0.340 62.867 63.200 0.011 0.000 0.803 270 S HN 0.305 nan 8.310 nan 0.000 0.480 271 L N 0.482 121.707 121.223 0.004 0.000 2.395 271 L HA 0.212 4.559 4.340 0.011 0.000 0.218 271 L C 2.042 178.947 176.870 0.058 0.000 1.130 271 L CA 0.650 55.482 54.840 -0.013 0.000 0.826 271 L CB -0.429 41.637 42.059 0.011 0.000 0.941 271 L HN 0.324 nan 8.230 nan 0.000 0.451 272 I N -0.480 120.143 120.570 0.088 0.000 3.291 272 I HA -0.118 4.058 4.170 0.011 0.000 0.279 272 I C 0.929 177.198 176.117 0.252 0.000 1.294 272 I CA 0.223 61.598 61.300 0.125 0.000 1.428 272 I CB -0.279 37.757 38.000 0.061 0.000 1.070 272 I HN 0.209 nan 8.210 nan 0.000 0.478 273 N N 0.781 119.621 118.700 0.234 0.000 2.439 273 N HA -0.075 4.671 4.740 0.011 0.000 0.243 273 N C 0.607 176.272 175.510 0.258 0.000 1.088 273 N CA -0.023 53.243 53.050 0.360 0.000 0.940 273 N CB 0.395 39.055 38.487 0.288 0.000 1.180 273 N HN 0.146 nan 8.380 nan 0.000 0.505 274 Y N 4.261 124.662 120.300 0.169 0.000 2.163 274 Y HA 0.111 4.672 4.550 0.018 0.000 0.288 274 Y C 1.129 177.085 175.900 0.094 0.000 1.136 274 Y CA 1.846 60.010 58.100 0.107 0.000 1.147 274 Y CB -0.178 38.339 38.460 0.095 0.000 0.987 274 Y HN 0.559 nan 8.280 nan 0.000 0.509 275 G N -1.670 107.113 108.800 -0.028 0.000 2.359 275 G HA2 0.159 4.125 3.960 0.011 0.000 0.293 275 G HA3 0.159 4.125 3.960 0.011 0.000 0.293 275 G C -3.086 171.784 174.900 -0.051 0.000 1.300 275 G CA -0.892 44.122 45.100 -0.143 0.000 0.888 275 G HN -0.092 nan 8.290 nan 0.000 0.541 276 P HA 0.148 nan 4.420 nan 0.000 0.262 276 P C 1.183 178.475 177.300 -0.013 0.000 1.182 276 P CA 0.733 63.811 63.100 -0.036 0.000 0.761 276 P CB 1.053 32.732 31.700 -0.035 0.000 0.795 277 S N 2.649 118.329 115.700 -0.033 0.000 2.447 277 S HA 0.002 4.478 4.470 0.011 0.000 0.233 277 S C 1.648 176.245 174.600 -0.005 0.000 1.006 277 S CA 0.776 58.962 58.200 -0.023 0.000 0.957 277 S CB -1.294 61.856 63.200 -0.083 0.000 0.773 277 S HN 0.772 nan 8.310 nan 0.000 0.507 278 G N 0.649 109.442 108.800 -0.011 0.000 2.143 278 G HA2 -0.226 3.740 3.960 0.011 0.000 0.249 278 G HA3 -0.226 3.740 3.960 0.011 0.000 0.249 278 G C -0.267 174.623 174.900 -0.017 0.000 0.981 278 G CA 0.237 45.333 45.100 -0.008 0.000 0.665 278 G HN 0.695 nan 8.290 nan 0.000 0.528 279 D N -0.275 120.108 120.400 -0.027 0.000 2.378 279 D HA 0.574 5.221 4.640 0.011 0.000 0.265 279 D C 1.103 177.384 176.300 -0.031 0.000 1.229 279 D CA 1.304 55.285 54.000 -0.031 0.000 0.914 279 D CB 0.183 40.959 40.800 -0.040 0.000 1.140 279 D HN 1.318 nan 8.370 nan 0.000 0.516 280 G N 2.228 111.014 108.800 -0.023 0.000 2.550 280 G HA2 -0.279 3.688 3.960 0.011 0.000 0.277 280 G HA3 -0.279 3.688 3.960 0.011 0.000 0.277 280 G C 0.748 175.635 174.900 -0.020 0.000 1.190 280 G CA 0.241 45.329 45.100 -0.020 0.000 0.971 280 G HN 0.495 nan 8.290 nan 0.000 0.559 281 S N 1.239 116.928 115.700 -0.018 0.000 2.577 281 S HA 0.387 4.863 4.470 0.011 0.000 0.219 281 S C 1.103 175.690 174.600 -0.022 0.000 0.962 281 S CA 1.076 59.267 58.200 -0.015 0.000 0.921 281 S CB 0.036 63.234 63.200 -0.003 0.000 0.789 281 S HN 1.278 nan 8.310 nan 0.000 0.497 282 T N -0.771 113.756 114.554 -0.046 0.000 2.824 282 T HA 0.518 4.874 4.350 0.011 0.000 0.277 282 T C 0.130 174.749 174.700 -0.135 0.000 0.975 282 T CA -0.624 61.424 62.100 -0.086 0.000 0.966 282 T CB 0.782 69.580 68.868 -0.116 0.000 1.054 282 T HN 0.083 nan 8.240 nan 0.000 0.533 283 c N 1.241 119.677 118.600 -0.274 0.000 2.411 283 c HA 0.691 5.267 4.570 0.011 0.000 0.330 283 c C 0.069 173.809 174.090 -0.583 0.000 1.224 283 c CA -0.876 55.258 56.329 -0.326 0.000 1.770 283 c CB 0.695 43.092 42.510 -0.188 0.000 2.297 283 c HN 0.944 nan 8.230 nan 0.000 0.507 284 L N 2.949 124.037 121.223 -0.225 0.000 2.326 284 L HA 0.629 4.975 4.340 0.011 0.000 0.278 284 L C 0.674 177.560 176.870 0.028 0.000 1.092 284 L CA 0.588 55.352 54.840 -0.126 0.000 0.810 284 L CB 0.730 42.850 42.059 0.103 0.000 1.153 284 L HN 0.831 nan 8.230 nan 0.000 0.439 285 G N 2.762 111.657 108.800 0.159 0.000 2.432 285 G HA2 0.377 4.344 3.960 0.011 0.000 0.257 285 G HA3 0.377 4.344 3.960 0.011 0.000 0.257 285 G C 0.779 175.870 174.900 0.317 0.000 1.238 285 G CA -0.056 45.395 45.100 0.585 0.000 0.838 285 G HN 1.008 nan 8.290 nan 0.000 0.547 286 G N 0.901 109.870 108.800 0.283 0.000 2.484 286 G HA2 0.020 3.986 3.960 0.011 0.000 0.218 286 G HA3 0.020 3.986 3.960 0.011 0.000 0.218 286 G C 0.698 175.587 174.900 -0.018 0.000 1.130 286 G CA 0.069 45.235 45.100 0.109 0.000 0.784 286 G HN 0.547 nan 8.290 nan 0.000 0.543 287 I N 0.815 121.366 120.570 -0.032 0.000 2.336 287 I HA 0.378 4.554 4.170 0.011 0.000 0.292 287 I C -0.493 175.651 176.117 0.046 0.000 0.991 287 I CA -0.510 60.678 61.300 -0.186 0.000 1.227 287 I CB 1.631 39.276 38.000 -0.591 0.000 1.366 287 I HN 0.028 nan 8.210 nan 0.000 0.466 288 Q N 3.244 123.016 119.800 -0.047 0.000 2.626 288 Q HA 0.322 4.668 4.340 0.011 0.000 0.300 288 Q C -0.778 175.186 176.000 -0.060 0.000 0.988 288 Q CA -0.780 55.041 55.803 0.031 0.000 0.761 288 Q CB 1.953 30.689 28.738 -0.003 0.000 1.494 288 Q HN 0.596 nan 8.270 nan 0.000 0.439 289 S N 1.006 116.693 115.700 -0.021 0.000 2.560 289 S HA 0.023 4.499 4.470 0.011 0.000 0.284 289 S C 0.746 175.264 174.600 -0.136 0.000 1.327 289 S CA 0.006 58.160 58.200 -0.077 0.000 1.055 289 S CB 0.145 63.326 63.200 -0.033 0.000 0.868 289 S HN 0.621 nan 8.310 nan 0.000 0.506 290 N N 2.102 120.688 118.700 -0.191 0.000 2.314 290 N HA 0.072 4.818 4.740 0.011 0.000 0.200 290 N C 0.174 175.565 175.510 -0.198 0.000 1.135 290 N CA 0.316 53.225 53.050 -0.236 0.000 0.835 290 N CB -0.267 38.016 38.487 -0.341 0.000 0.989 290 N HN 0.535 nan 8.380 nan 0.000 0.478 291 S N -1.529 114.088 115.700 -0.137 0.000 3.380 291 S HA -0.110 4.366 4.470 0.011 0.000 0.300 291 S C 1.061 175.599 174.600 -0.102 0.000 1.255 291 S CA 1.027 59.165 58.200 -0.104 0.000 0.963 291 S CB -1.892 61.255 63.200 -0.088 0.000 1.106 291 S HN 1.267 nan 8.310 nan 0.000 0.629 292 G N 0.672 109.397 108.800 -0.125 0.000 2.143 292 G HA2 -0.359 3.607 3.960 0.011 0.000 0.248 292 G HA3 -0.359 3.607 3.960 0.011 0.000 0.248 292 G C 0.564 175.397 174.900 -0.111 0.000 0.991 292 G CA 0.483 45.520 45.100 -0.104 0.000 0.689 292 G HN 1.404 nan 8.290 nan 0.000 0.522 293 I N -2.376 118.083 120.570 -0.186 0.000 2.916 293 I HA 0.356 4.532 4.170 0.011 0.000 0.267 293 I C 1.884 177.922 176.117 -0.131 0.000 1.263 293 I CA 1.095 62.275 61.300 -0.199 0.000 1.471 293 I CB -0.260 37.513 38.000 -0.378 0.000 1.089 293 I HN 1.258 nan 8.210 nan 0.000 0.468 294 G N 1.773 110.499 108.800 -0.124 0.000 2.176 294 G HA2 -0.282 3.684 3.960 0.011 0.000 0.253 294 G HA3 -0.282 3.684 3.960 0.011 0.000 0.253 294 G C 0.018 175.002 174.900 0.139 0.000 0.979 294 G CA 0.298 45.414 45.100 0.027 0.000 0.641 294 G HN 0.780 nan 8.290 nan 0.000 0.530 295 F N -0.866 119.052 119.950 -0.053 0.000 2.668 295 F HA 0.841 5.374 4.527 0.011 0.000 0.309 295 F C -0.276 175.448 175.800 -0.127 0.000 1.117 295 F CA -1.159 56.813 58.000 -0.046 0.000 0.951 295 F CB 0.789 39.792 39.000 0.006 0.000 1.323 295 F HN 0.066 nan 8.300 nan 0.000 0.451 296 S N 2.102 117.796 115.700 -0.010 0.000 2.616 296 S HA 0.670 5.147 4.470 0.011 0.000 0.277 296 S C -0.563 173.940 174.600 -0.162 0.000 1.234 296 S CA -0.627 57.412 58.200 -0.268 0.000 1.028 296 S CB 1.149 64.081 63.200 -0.448 0.000 0.988 296 S HN 0.462 nan 8.310 nan 0.000 0.522 297 I N 2.947 123.334 120.570 -0.304 0.000 2.359 297 I HA 0.266 4.442 4.170 0.011 0.000 0.284 297 I C -0.976 175.029 176.117 -0.186 0.000 1.018 297 I CA -0.389 60.838 61.300 -0.121 0.000 1.173 297 I CB 0.133 38.076 38.000 -0.095 0.000 1.326 297 I HN 0.522 nan 8.210 nan 0.000 0.462 298 F N 4.932 124.913 119.950 0.050 0.000 2.515 298 F HA 0.390 4.923 4.527 0.010 0.000 0.353 298 F C 1.386 177.306 175.800 0.200 0.000 1.213 298 F CA -0.149 57.875 58.000 0.041 0.000 1.194 298 F CB 0.448 39.398 39.000 -0.085 0.000 1.488 298 F HN 0.511 nan 8.300 nan 0.000 0.619 299 G N 1.263 110.218 108.800 0.258 0.000 2.508 299 G HA2 0.024 3.991 3.960 0.011 0.000 0.278 299 G HA3 0.024 3.991 3.960 0.011 0.000 0.278 299 G C 0.693 175.772 174.900 0.299 0.000 1.389 299 G CA -0.449 44.800 45.100 0.248 0.000 1.050 299 G HN 0.390 nan 8.290 nan 0.000 0.522 300 D N -0.522 120.023 120.400 0.242 0.000 2.158 300 D HA -0.144 4.502 4.640 0.011 0.000 0.197 300 D C 2.519 178.961 176.300 0.237 0.000 0.995 300 D CA 0.553 54.688 54.000 0.226 0.000 0.846 300 D CB -0.003 40.978 40.800 0.303 0.000 0.941 300 D HN 0.135 nan 8.370 nan 0.000 0.456 301 I N 0.399 121.112 120.570 0.238 0.000 2.208 301 I HA -0.252 3.925 4.170 0.011 0.000 0.245 301 I C 2.283 178.543 176.117 0.239 0.000 1.097 301 I CA 0.945 62.373 61.300 0.213 0.000 1.363 301 I CB -0.943 37.150 38.000 0.153 0.000 1.051 301 I HN -0.017 nan 8.210 nan 0.000 0.413 302 F N 1.533 121.579 119.950 0.161 0.000 2.163 302 F HA -0.099 4.435 4.527 0.011 0.000 0.297 302 F C 2.312 178.227 175.800 0.192 0.000 1.094 302 F CA 1.267 59.400 58.000 0.222 0.000 1.290 302 F CB -0.285 38.945 39.000 0.383 0.000 1.017 302 F HN -0.111 nan 8.300 nan 0.000 0.483 303 L N 0.349 121.729 121.223 0.261 0.000 2.191 303 L HA -0.196 4.150 4.340 0.011 0.000 0.212 303 L C 2.207 179.046 176.870 -0.052 0.000 1.103 303 L CA 1.229 56.115 54.840 0.076 0.000 0.769 303 L CB -0.743 41.406 42.059 0.149 0.000 0.908 303 L HN 0.066 nan 8.230 nan 0.000 0.438 304 K N -0.019 120.380 120.400 -0.001 0.000 2.360 304 K HA -0.113 4.214 4.320 0.011 0.000 0.201 304 K C 2.106 178.691 176.600 -0.025 0.000 1.046 304 K CA 1.439 57.732 56.287 0.010 0.000 0.945 304 K CB -0.048 32.511 32.500 0.098 0.000 0.750 304 K HN 0.402 nan 8.250 nan 0.000 0.464 305 S N -0.431 115.206 115.700 -0.105 0.000 2.535 305 S HA 0.080 4.556 4.470 0.011 0.000 0.214 305 S C 0.457 174.984 174.600 -0.121 0.000 0.980 305 S CA -0.321 57.810 58.200 -0.116 0.000 0.907 305 S CB 0.315 63.420 63.200 -0.158 0.000 0.790 305 S HN 0.006 nan 8.310 nan 0.000 0.510 306 Q N 0.076 119.786 119.800 -0.149 0.000 2.451 306 Q HA 0.407 4.753 4.340 0.011 0.000 0.281 306 Q C -1.891 174.101 176.000 -0.013 0.000 1.099 306 Q CA -0.703 55.054 55.803 -0.075 0.000 0.806 306 Q CB 1.576 30.245 28.738 -0.115 0.000 1.419 306 Q HN 0.428 nan 8.270 nan 0.000 0.427 307 Y N 0.524 120.736 120.300 -0.146 0.000 2.330 307 Y HA 0.502 5.058 4.550 0.010 0.000 0.336 307 Y C -1.066 174.632 175.900 -0.338 0.000 1.036 307 Y CA -0.595 57.388 58.100 -0.194 0.000 1.125 307 Y CB 1.045 39.424 38.460 -0.135 0.000 1.194 307 Y HN 0.302 nan 8.280 nan 0.000 0.469 308 V N 6.924 126.384 119.914 -0.756 0.000 2.588 308 V HA 0.414 4.541 4.120 0.011 0.000 0.304 308 V C -0.899 174.582 176.094 -1.021 0.000 1.042 308 V CA -1.068 60.691 62.300 -0.901 0.000 0.877 308 V CB 1.597 32.963 31.823 -0.761 0.000 0.996 308 V HN 0.573 nan 8.190 nan 0.000 0.425 309 V N 4.995 124.279 119.914 -1.051 0.000 2.370 309 V HA 0.454 4.580 4.120 0.011 0.000 0.279 309 V C -0.639 174.881 176.094 -0.956 0.000 1.029 309 V CA -0.311 61.498 62.300 -0.818 0.000 0.870 309 V CB 1.186 32.690 31.823 -0.531 0.000 0.984 309 V HN 0.677 nan 8.190 nan 0.000 0.451 310 F N 3.164 122.422 119.950 -1.153 0.000 2.335 310 F HA 0.397 4.930 4.527 0.010 0.000 0.365 310 F C 0.385 175.671 175.800 -0.857 0.000 1.122 310 F CA -0.656 56.435 58.000 -1.515 0.000 1.151 310 F CB 0.777 38.089 39.000 -2.813 0.000 1.282 310 F HN 0.403 nan 8.300 nan 0.000 0.513 311 D N 1.344 121.675 120.400 -0.114 0.000 2.349 311 D HA 0.124 4.770 4.640 0.011 0.000 0.232 311 D C 1.053 177.623 176.300 0.448 0.000 1.071 311 D CA -0.126 53.970 54.000 0.160 0.000 0.832 311 D CB 1.577 42.436 40.800 0.098 0.000 1.086 311 D HN 0.441 nan 8.370 nan 0.000 0.504 312 S N 2.386 118.398 115.700 0.520 0.000 2.447 312 S HA -0.090 4.386 4.470 0.011 0.000 0.233 312 S C 0.458 175.239 174.600 0.302 0.000 1.006 312 S CA 0.215 58.723 58.200 0.514 0.000 0.957 312 S CB 0.039 63.559 63.200 0.533 0.000 0.773 312 S HN 0.381 nan 8.310 nan 0.000 0.507 313 D N 1.734 122.261 120.400 0.211 0.000 2.336 313 D HA 0.528 5.174 4.640 0.011 0.000 0.249 313 D C 1.017 177.372 176.300 0.092 0.000 1.213 313 D CA 0.975 55.044 54.000 0.116 0.000 0.870 313 D CB 0.843 41.682 40.800 0.065 0.000 1.076 313 D HN 0.456 nan 8.370 nan 0.000 0.483 314 G N 3.923 112.772 108.800 0.083 0.000 2.893 314 G HA2 -0.137 3.829 3.960 0.011 0.000 0.160 314 G HA3 -0.137 3.829 3.960 0.011 0.000 0.160 314 G C -2.111 172.825 174.900 0.059 0.000 2.432 314 G CA -0.556 44.583 45.100 0.064 0.000 1.388 314 G HN 0.507 nan 8.290 nan 0.000 0.415 315 P HA 0.524 nan 4.420 nan 0.000 0.276 315 P C -0.813 176.617 177.300 0.216 0.000 1.261 315 P CA 0.122 63.349 63.100 0.212 0.000 0.800 315 P CB 1.121 32.993 31.700 0.286 0.000 1.066 316 Q N -0.724 119.249 119.800 0.288 0.000 2.575 316 Q HA 0.642 4.988 4.340 0.011 0.000 0.290 316 Q C -1.798 174.303 176.000 0.168 0.000 0.963 316 Q CA -1.044 54.892 55.803 0.221 0.000 0.783 316 Q CB 1.100 29.922 28.738 0.140 0.000 1.467 316 Q HN 0.272 nan 8.270 nan 0.000 0.402 317 L N 0.908 122.135 121.223 0.008 0.000 2.341 317 L HA 0.804 5.151 4.340 0.011 0.000 0.278 317 L C -0.014 176.502 176.870 -0.590 0.000 1.005 317 L CA -0.837 53.725 54.840 -0.464 0.000 0.818 317 L CB 2.122 43.749 42.059 -0.720 0.000 1.259 317 L HN 0.895 nan 8.230 nan 0.000 0.418 318 G N 1.999 110.218 108.800 -0.968 0.000 2.388 318 G HA2 0.729 4.695 3.960 0.011 0.000 0.330 318 G HA3 0.729 4.695 3.960 0.011 0.000 0.330 318 G C -1.378 172.747 174.900 -1.292 0.000 1.142 318 G CA -0.227 44.080 45.100 -1.323 0.000 0.908 318 G HN 0.295 nan 8.290 nan 0.000 0.473 319 F N 0.278 119.738 119.950 -0.816 0.000 2.588 319 F HA 0.786 5.318 4.527 0.010 0.000 0.310 319 F C 0.313 175.611 175.800 -0.837 0.000 1.082 319 F CA -0.610 56.980 58.000 -0.683 0.000 0.929 319 F CB 2.887 41.597 39.000 -0.483 0.000 1.254 319 F HN 0.765 nan 8.300 nan 0.000 0.455 320 A N 2.133 124.724 122.820 -0.382 0.000 2.605 320 A HA 0.817 5.143 4.320 0.011 0.000 0.294 320 A C -3.193 174.388 177.584 -0.006 0.000 1.062 320 A CA -1.783 50.057 52.037 -0.328 0.000 0.682 320 A CB 1.665 20.410 19.000 -0.425 0.000 1.278 320 A HN 0.320 nan 8.150 nan 0.000 0.410 321 P HA 0.180 nan 4.420 nan 0.000 0.268 321 P C -0.577 176.783 177.300 0.100 0.000 1.204 321 P CA 0.176 63.343 63.100 0.113 0.000 0.768 321 P CB 0.366 32.134 31.700 0.114 0.000 0.842 322 Q N 1.169 121.011 119.800 0.069 0.000 2.361 322 Q HA 0.329 4.675 4.340 0.011 0.000 0.276 322 Q C 0.552 176.572 176.000 0.035 0.000 1.022 322 Q CA -0.151 55.692 55.803 0.066 0.000 0.898 322 Q CB 0.608 29.373 28.738 0.045 0.000 1.246 322 Q HN 0.526 nan 8.270 nan 0.000 0.410 323 A N 0.000 122.821 122.820 0.002 0.000 2.254 323 A HA 0.000 4.326 4.320 0.011 0.000 0.244 323 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 323 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486