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 1apw_1_E 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 0.000 177.609 177.584 0.042 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 0.160 123.016 122.820 0.060 0.000 2.384 2 A HA 1.040 5.367 4.320 0.011 0.000 0.312 2 A C 0.039 177.697 177.584 0.124 0.000 1.113 2 A CA 0.133 52.213 52.037 0.072 0.000 0.779 2 A CB 1.295 20.333 19.000 0.064 0.000 1.307 2 A HN 2.644 nan 8.150 nan 0.000 0.436 3 S N -0.594 115.184 115.700 0.129 0.000 2.611 3 S HA 0.894 5.371 4.470 0.011 0.000 0.268 3 S C -0.473 174.255 174.600 0.213 0.000 1.156 3 S CA -0.041 58.291 58.200 0.220 0.000 0.817 3 S CB 1.095 64.353 63.200 0.097 0.000 1.122 3 S HN 2.528 nan 8.310 nan 0.000 0.466 4 G N -0.370 108.663 108.800 0.387 0.000 2.489 4 G HA2 0.547 4.514 3.960 0.011 0.000 0.291 4 G HA3 0.547 4.514 3.960 0.011 0.000 0.291 4 G C -2.121 173.110 174.900 0.552 0.000 1.487 4 G CA -0.287 45.020 45.100 0.346 0.000 0.795 4 G HN 1.368 nan 8.290 nan 0.000 0.513 5 V N 0.268 120.426 119.914 0.405 0.000 2.531 5 V HA 0.794 4.921 4.120 0.011 0.000 0.301 5 V C 0.322 176.598 176.094 0.304 0.000 1.034 5 V CA -0.370 62.170 62.300 0.400 0.000 0.865 5 V CB 1.256 33.275 31.823 0.327 0.000 0.995 5 V HN 1.484 nan 8.190 nan 0.000 0.424 6 A N 3.112 126.138 122.820 0.344 0.000 2.330 6 A HA 0.815 5.142 4.320 0.011 0.000 0.327 6 A C 0.043 177.726 177.584 0.166 0.000 1.155 6 A CA -0.489 51.687 52.037 0.232 0.000 0.803 6 A CB 1.160 20.337 19.000 0.295 0.000 1.208 6 A HN 0.698 nan 8.150 nan 0.000 0.477 7 T N 2.691 117.295 114.554 0.084 0.000 2.806 7 T HA 0.437 4.793 4.350 0.011 0.000 0.290 7 T C 0.185 174.893 174.700 0.013 0.000 0.966 7 T CA -0.347 61.783 62.100 0.050 0.000 1.060 7 T CB 0.443 69.332 68.868 0.035 0.000 0.927 7 T HN 0.852 nan 8.240 nan 0.000 0.485 8 N N 0.826 119.540 118.700 0.023 0.000 2.472 8 N HA 0.643 5.389 4.740 0.011 0.000 0.289 8 N C -1.160 174.394 175.510 0.074 0.000 1.156 8 N CA -0.754 52.319 53.050 0.040 0.000 0.940 8 N CB 1.146 39.690 38.487 0.095 0.000 1.200 8 N HN 0.377 nan 8.380 nan 0.000 0.511 9 T N 0.161 114.759 114.554 0.074 0.000 2.928 9 T HA 0.474 4.831 4.350 0.011 0.000 0.296 9 T C -2.942 171.704 174.700 -0.090 0.000 1.000 9 T CA -1.066 61.046 62.100 0.021 0.000 0.989 9 T CB 1.888 70.736 68.868 -0.033 0.000 1.005 9 T HN 0.497 nan 8.240 nan 0.000 0.442 10 P HA 0.260 nan 4.420 nan 0.000 0.274 10 P C 0.285 177.392 177.300 -0.322 0.000 1.231 10 P CA -0.262 62.452 63.100 -0.643 0.000 0.790 10 P CB 0.492 31.785 31.700 -0.680 0.000 0.951 11 T N -1.603 112.769 114.554 -0.304 0.000 2.867 11 T HA 0.566 4.923 4.350 0.011 0.000 0.286 11 T C 0.437 175.047 174.700 -0.151 0.000 1.022 11 T CA -0.768 61.234 62.100 -0.164 0.000 0.933 11 T CB -0.096 68.709 68.868 -0.104 0.000 1.280 11 T HN 0.472 nan 8.240 nan 0.000 0.566 12 A N 0.665 123.425 122.820 -0.100 0.000 2.567 12 A HA 0.235 4.562 4.320 0.011 0.000 0.240 12 A C 0.881 178.404 177.584 -0.101 0.000 1.053 12 A CA 0.471 52.452 52.037 -0.092 0.000 0.755 12 A CB -1.600 17.362 19.000 -0.062 0.000 0.978 12 A HN 1.047 nan 8.150 nan 0.000 0.507 13 N N 0.685 119.300 118.700 -0.143 0.000 2.753 13 N HA -0.194 4.552 4.740 0.011 0.000 0.251 13 N C -0.532 174.884 175.510 -0.158 0.000 1.097 13 N CA 0.850 53.756 53.050 -0.240 0.000 0.786 13 N CB -0.865 37.355 38.487 -0.444 0.000 1.137 13 N HN 0.823 nan 8.380 nan 0.000 0.566 14 D N -1.528 118.805 120.400 -0.112 0.000 2.870 14 D HA -0.199 4.448 4.640 0.011 0.000 0.228 14 D C 0.843 177.174 176.300 0.052 0.000 1.147 14 D CA 1.306 55.233 54.000 -0.121 0.000 0.757 14 D CB -1.233 39.649 40.800 0.137 0.000 1.091 14 D HN 0.730 nan 8.370 nan 0.000 0.429 15 E N 0.515 120.757 120.200 0.071 0.000 2.106 15 E HA -0.142 4.214 4.350 0.011 0.000 0.192 15 E C 0.750 177.424 176.600 0.122 0.000 0.984 15 E CA 1.229 57.747 56.400 0.197 0.000 0.806 15 E CB 0.395 30.187 29.700 0.152 0.000 0.750 15 E HN 0.675 nan 8.360 nan 0.000 0.458 16 E N -1.905 118.293 120.200 -0.004 0.000 2.430 16 E HA 0.248 4.605 4.350 0.011 0.000 0.279 16 E C -1.538 174.976 176.600 -0.144 0.000 1.003 16 E CA -0.928 55.507 56.400 0.059 0.000 0.801 16 E CB 0.730 30.484 29.700 0.090 0.000 1.313 16 E HN -0.057 nan 8.360 nan 0.000 0.459 17 Y N 1.372 121.716 120.300 0.072 0.000 2.341 17 Y HA 0.420 4.977 4.550 0.011 0.000 0.338 17 Y C 0.043 175.943 175.900 0.001 0.000 0.965 17 Y CA -1.049 57.075 58.100 0.041 0.000 1.108 17 Y CB 1.795 40.294 38.460 0.064 0.000 1.180 17 Y HN 0.489 nan 8.280 nan 0.000 0.458 18 I N 0.592 121.191 120.570 0.047 0.000 2.740 18 I HA 0.794 4.971 4.170 0.011 0.000 0.303 18 I C -1.117 174.932 176.117 -0.113 0.000 1.044 18 I CA -0.529 60.749 61.300 -0.037 0.000 1.064 18 I CB 2.022 40.001 38.000 -0.035 0.000 1.249 18 I HN 0.552 nan 8.210 nan 0.000 0.433 19 T N 5.874 120.284 114.554 -0.240 0.000 2.916 19 T HA 0.521 4.878 4.350 0.011 0.000 0.298 19 T C -2.824 171.771 174.700 -0.175 0.000 1.031 19 T CA -0.961 60.945 62.100 -0.322 0.000 0.993 19 T CB 2.000 70.302 68.868 -0.943 0.000 1.045 19 T HN 0.522 nan 8.240 nan 0.000 0.454 20 P HA 0.436 nan 4.420 nan 0.000 0.275 20 P C -1.084 176.189 177.300 -0.045 0.000 1.227 20 P CA -0.377 62.686 63.100 -0.060 0.000 0.781 20 P CB 0.735 32.407 31.700 -0.046 0.000 0.906 21 V N 2.990 122.871 119.914 -0.055 0.000 2.686 21 V HA 0.309 4.436 4.120 0.011 0.000 0.306 21 V C 0.004 176.035 176.094 -0.104 0.000 1.065 21 V CA -0.412 61.825 62.300 -0.105 0.000 0.894 21 V CB 2.264 34.001 31.823 -0.143 0.000 1.004 21 V HN 0.453 nan 8.190 nan 0.000 0.424 22 T N 6.196 120.685 114.554 -0.109 0.000 2.749 22 T HA 0.664 5.020 4.350 0.011 0.000 0.287 22 T C -0.262 174.380 174.700 -0.096 0.000 0.970 22 T CA -0.010 62.045 62.100 -0.075 0.000 0.980 22 T CB 0.464 69.304 68.868 -0.047 0.000 0.924 22 T HN 0.413 nan 8.240 nan 0.000 0.456 23 I N 2.252 122.773 120.570 -0.082 0.000 2.382 23 I HA 0.437 4.613 4.170 0.011 0.000 0.286 23 I C 1.071 177.197 176.117 0.015 0.000 1.002 23 I CA -0.703 60.530 61.300 -0.112 0.000 1.135 23 I CB 1.472 39.299 38.000 -0.289 0.000 1.288 23 I HN 0.865 nan 8.210 nan 0.000 0.448 24 G N 4.463 113.285 108.800 0.036 0.000 2.395 24 G HA2 -0.122 3.845 3.960 0.011 0.000 0.300 24 G HA3 -0.122 3.845 3.960 0.011 0.000 0.300 24 G C 1.031 175.977 174.900 0.077 0.000 0.998 24 G CA 0.766 45.926 45.100 0.099 0.000 1.046 24 G HN 1.469 nan 8.290 nan 0.000 0.513 25 G N -2.260 106.565 108.800 0.042 0.000 2.253 25 G HA2 -0.133 3.834 3.960 0.011 0.000 0.251 25 G HA3 -0.133 3.834 3.960 0.011 0.000 0.251 25 G C 0.476 175.394 174.900 0.030 0.000 0.998 25 G CA 0.902 46.021 45.100 0.032 0.000 0.621 25 G HN 1.707 nan 8.290 nan 0.000 0.524 26 T N 1.995 116.576 114.554 0.045 0.000 2.795 26 T HA 0.581 4.938 4.350 0.011 0.000 0.282 26 T C 0.066 174.776 174.700 0.018 0.000 0.980 26 T CA 0.242 62.367 62.100 0.043 0.000 1.012 26 T CB 1.765 70.684 68.868 0.086 0.000 0.936 26 T HN 0.203 nan 8.240 nan 0.000 0.457 27 T N 4.392 118.949 114.554 0.005 0.000 2.767 27 T HA 0.556 4.912 4.350 0.011 0.000 0.288 27 T C -0.353 174.339 174.700 -0.014 0.000 0.963 27 T CA -0.528 61.563 62.100 -0.015 0.000 1.019 27 T CB 0.392 69.249 68.868 -0.018 0.000 0.923 27 T HN 0.178 nan 8.240 nan 0.000 0.468 28 L N 3.501 124.705 121.223 -0.031 0.000 2.319 28 L HA 0.506 4.853 4.340 0.011 0.000 0.267 28 L C 0.116 176.958 176.870 -0.048 0.000 1.011 28 L CA -0.767 54.054 54.840 -0.032 0.000 0.818 28 L CB 1.547 43.585 42.059 -0.035 0.000 1.316 28 L HN 0.448 nan 8.230 nan 0.000 0.432 29 N N 2.516 121.185 118.700 -0.052 0.000 2.485 29 N HA 0.521 5.268 4.740 0.011 0.000 0.243 29 N C -1.158 174.317 175.510 -0.058 0.000 0.987 29 N CA -0.157 52.858 53.050 -0.058 0.000 0.940 29 N CB 0.860 39.309 38.487 -0.063 0.000 1.122 29 N HN 0.378 nan 8.380 nan 0.000 0.509 30 L N 1.131 122.335 121.223 -0.032 0.000 2.322 30 L HA 0.476 4.823 4.340 0.011 0.000 0.269 30 L C 0.634 177.540 176.870 0.059 0.000 1.012 30 L CA -0.925 53.907 54.840 -0.014 0.000 0.815 30 L CB 1.800 43.860 42.059 0.002 0.000 1.295 30 L HN 0.393 nan 8.230 nan 0.000 0.438 31 N N 0.815 119.544 118.700 0.048 0.000 2.414 31 N HA 0.291 5.038 4.740 0.011 0.000 0.256 31 N C -1.213 174.442 175.510 0.242 0.000 1.029 31 N CA -0.637 52.485 53.050 0.119 0.000 0.948 31 N CB 0.602 39.135 38.487 0.077 0.000 1.102 31 N HN 0.230 nan 8.380 nan 0.000 0.496 32 F N 2.133 122.026 119.950 -0.095 0.000 2.445 32 F HA 0.176 4.711 4.527 0.013 0.000 0.359 32 F C 0.503 176.258 175.800 -0.075 0.000 1.101 32 F CA -0.942 56.928 58.000 -0.218 0.000 1.177 32 F CB 0.720 39.371 39.000 -0.581 0.000 1.110 32 F HN 0.455 nan 8.300 nan 0.000 0.522 33 D N 1.727 122.177 120.400 0.083 0.000 2.462 33 D HA 0.147 4.794 4.640 0.011 0.000 0.245 33 D C 0.857 177.239 176.300 0.136 0.000 1.122 33 D CA -0.334 53.750 54.000 0.140 0.000 0.864 33 D CB 1.030 41.927 40.800 0.163 0.000 1.098 33 D HN 0.528 nan 8.370 nan 0.000 0.541 34 T N 0.036 114.683 114.554 0.155 0.000 3.163 34 T HA 0.095 4.451 4.350 0.011 0.000 0.260 34 T C 1.529 176.495 174.700 0.445 0.000 1.156 34 T CA 0.396 62.621 62.100 0.208 0.000 1.072 34 T CB 0.072 68.946 68.868 0.010 0.000 0.937 34 T HN 0.316 nan 8.240 nan 0.000 0.528 35 G N 0.776 109.822 108.800 0.410 0.000 3.088 35 G HA2 0.409 4.375 3.960 0.011 0.000 0.217 35 G HA3 0.409 4.375 3.960 0.011 0.000 0.217 35 G C 0.339 175.582 174.900 0.571 0.000 1.159 35 G CA 0.132 45.546 45.100 0.523 0.000 0.760 35 G HN 0.781 nan 8.290 nan 0.000 0.550 36 S N -2.228 113.734 115.700 0.436 0.000 2.638 36 S HA 0.686 5.163 4.470 0.011 0.000 0.274 36 S C -0.204 174.549 174.600 0.255 0.000 1.157 36 S CA -0.045 58.386 58.200 0.385 0.000 0.826 36 S CB 1.827 65.329 63.200 0.504 0.000 1.139 36 S HN 0.615 nan 8.310 nan 0.000 0.474 37 A N 0.312 123.250 122.820 0.196 0.000 2.606 37 A HA 0.568 4.894 4.320 0.011 0.000 0.290 37 A C -0.775 176.859 177.584 0.084 0.000 1.174 37 A CA -0.335 51.777 52.037 0.124 0.000 0.958 37 A CB -0.499 18.566 19.000 0.108 0.000 1.194 37 A HN 0.704 nan 8.150 nan 0.000 0.526 38 D N -0.111 120.354 120.400 0.109 0.000 2.256 38 D HA 0.431 5.078 4.640 0.011 0.000 0.246 38 D C -0.739 175.553 176.300 -0.013 0.000 1.042 38 D CA 0.007 54.035 54.000 0.046 0.000 0.841 38 D CB 1.922 42.779 40.800 0.095 0.000 1.223 38 D HN 0.204 nan 8.370 nan 0.000 0.470 39 L N 4.779 125.929 121.223 -0.122 0.000 2.283 39 L HA 0.471 4.818 4.340 0.011 0.000 0.281 39 L C -1.208 175.524 176.870 -0.229 0.000 1.033 39 L CA -0.605 54.113 54.840 -0.203 0.000 0.848 39 L CB 0.160 42.099 42.059 -0.201 0.000 1.226 39 L HN 0.512 nan 8.230 nan 0.000 0.429 40 W N 6.148 127.245 121.300 -0.338 0.000 2.844 40 W HA 0.719 5.386 4.660 0.011 0.000 0.340 40 W C -1.734 174.684 176.519 -0.168 0.000 1.093 40 W CA -0.945 56.138 57.345 -0.436 0.000 1.212 40 W CB 1.139 30.119 29.460 -0.800 0.000 1.422 40 W HN 0.265 nan 8.180 nan 0.000 0.515 41 V N -0.413 119.630 119.914 0.215 0.000 3.078 41 V HA 0.588 4.715 4.120 0.011 0.000 0.311 41 V C -0.911 175.453 176.094 0.449 0.000 1.138 41 V CA -1.279 61.109 62.300 0.146 0.000 1.007 41 V CB 1.914 33.759 31.823 0.036 0.000 1.045 41 V HN 0.502 nan 8.190 nan 0.000 0.432 42 F N 2.570 122.620 119.950 0.167 0.000 2.518 42 F HA 0.604 5.139 4.527 0.012 0.000 0.359 42 F C 1.135 177.053 175.800 0.196 0.000 1.118 42 F CA 1.336 59.447 58.000 0.185 0.000 1.287 42 F CB 1.256 40.262 39.000 0.011 0.000 1.132 42 F HN 1.002 nan 8.300 nan 0.000 0.587 43 S N -0.504 115.360 115.700 0.273 0.000 2.732 43 S HA 0.365 4.842 4.470 0.011 0.000 0.293 43 S C 0.412 175.084 174.600 0.120 0.000 1.159 43 S CA -0.115 58.210 58.200 0.207 0.000 0.847 43 S CB 1.265 64.587 63.200 0.204 0.000 1.169 43 S HN 0.621 nan 8.310 nan 0.000 0.501 44 T N -1.846 112.731 114.554 0.037 0.000 3.160 44 T HA 0.174 4.531 4.350 0.011 0.000 0.257 44 T C 0.676 175.391 174.700 0.025 0.000 1.147 44 T CA 0.657 62.770 62.100 0.022 0.000 1.064 44 T CB -0.660 68.186 68.868 -0.036 0.000 0.949 44 T HN 0.710 nan 8.240 nan 0.000 0.526 45 E N 0.378 120.603 120.200 0.042 0.000 2.478 45 E HA 0.261 4.617 4.350 0.011 0.000 0.194 45 E C 0.293 176.914 176.600 0.035 0.000 1.045 45 E CA -0.160 56.268 56.400 0.045 0.000 0.868 45 E CB 0.127 29.875 29.700 0.079 0.000 0.885 45 E HN 0.536 nan 8.360 nan 0.000 0.505 46 L N 1.674 122.920 121.223 0.038 0.000 2.439 46 L HA 0.254 4.601 4.340 0.011 0.000 0.261 46 L C -2.150 174.742 176.870 0.037 0.000 1.153 46 L CA -2.271 52.580 54.840 0.018 0.000 0.808 46 L CB 0.251 42.323 42.059 0.021 0.000 1.126 46 L HN -0.259 nan 8.230 nan 0.000 0.460 47 P HA -0.036 nan 4.420 nan 0.000 0.266 47 P C -0.046 177.292 177.300 0.062 0.000 1.195 47 P CA 0.113 63.236 63.100 0.039 0.000 0.768 47 P CB 0.809 32.530 31.700 0.035 0.000 0.838 48 A N 3.301 126.156 122.820 0.058 0.000 1.948 48 A HA -0.239 4.088 4.320 0.011 0.000 0.220 48 A C 2.159 179.796 177.584 0.089 0.000 1.177 48 A CA 2.453 54.532 52.037 0.070 0.000 0.636 48 A CB -1.680 17.351 19.000 0.052 0.000 0.815 48 A HN 0.616 nan 8.150 nan 0.000 0.449 49 S N -0.975 114.773 115.700 0.080 0.000 2.447 49 S HA -0.172 4.305 4.470 0.011 0.000 0.233 49 S C 1.694 176.372 174.600 0.131 0.000 1.006 49 S CA 1.350 59.605 58.200 0.091 0.000 0.957 49 S CB -0.344 62.898 63.200 0.071 0.000 0.773 49 S HN 0.716 nan 8.310 nan 0.000 0.507 50 Q N 0.184 120.071 119.800 0.145 0.000 2.408 50 Q HA 0.174 4.520 4.340 0.011 0.000 0.205 50 Q C 1.899 178.090 176.000 0.317 0.000 0.919 50 Q CA 0.340 56.269 55.803 0.210 0.000 0.932 50 Q CB 0.027 28.851 28.738 0.142 0.000 1.058 50 Q HN 0.718 nan 8.270 nan 0.000 0.517 51 Q N -0.054 119.904 119.800 0.263 0.000 2.432 51 Q HA 0.088 4.435 4.340 0.011 0.000 0.205 51 Q C 0.140 176.318 176.000 0.296 0.000 0.945 51 Q CA 0.024 56.010 55.803 0.305 0.000 0.924 51 Q CB 0.458 29.318 28.738 0.202 0.000 1.016 51 Q HN 0.006 nan 8.270 nan 0.000 0.503 52 S N 0.292 116.140 115.700 0.248 0.000 2.516 52 S HA 0.268 4.745 4.470 0.011 0.000 0.282 52 S C 0.931 175.613 174.600 0.137 0.000 1.286 52 S CA 0.668 58.968 58.200 0.167 0.000 1.066 52 S CB 0.587 63.858 63.200 0.118 0.000 0.884 52 S HN 0.645 nan 8.310 nan 0.000 0.491 53 G N 2.796 111.603 108.800 0.012 0.000 2.132 53 G HA2 -0.160 3.806 3.960 0.011 0.000 0.234 53 G HA3 -0.160 3.806 3.960 0.011 0.000 0.234 53 G C -0.107 174.520 174.900 -0.454 0.000 0.989 53 G CA -0.191 44.803 45.100 -0.176 0.000 0.676 53 G HN 0.755 nan 8.290 nan 0.000 0.522 54 H N -0.675 118.348 119.070 -0.078 0.000 2.946 54 H HA 0.591 5.154 4.556 0.012 0.000 0.365 54 H C -0.713 174.573 175.328 -0.069 0.000 1.197 54 H CA -0.224 55.729 56.048 -0.160 0.000 1.131 54 H CB 1.852 31.419 29.762 -0.326 0.000 1.849 54 H HN 0.128 nan 8.280 nan 0.000 0.555 55 S N 1.531 117.269 115.700 0.063 0.000 2.480 55 S HA 0.380 4.856 4.470 0.011 0.000 0.286 55 S C 0.110 174.783 174.600 0.121 0.000 1.180 55 S CA -0.729 57.507 58.200 0.060 0.000 1.075 55 S CB 0.838 64.052 63.200 0.023 0.000 0.996 55 S HN 0.434 nan 8.310 nan 0.000 0.487 56 V N 2.181 122.178 119.914 0.139 0.000 2.864 56 V HA 0.645 4.772 4.120 0.011 0.000 0.314 56 V C -0.958 175.250 176.094 0.190 0.000 1.073 56 V CA -1.129 61.290 62.300 0.199 0.000 0.956 56 V CB 1.337 33.285 31.823 0.208 0.000 1.023 56 V HN 0.846 nan 8.190 nan 0.000 0.435 57 Y N 3.350 123.689 120.300 0.065 0.000 2.304 57 Y HA 0.582 5.138 4.550 0.011 0.000 0.328 57 Y C 0.149 176.034 175.900 -0.025 0.000 1.123 57 Y CA -0.143 57.962 58.100 0.008 0.000 1.218 57 Y CB 1.320 39.783 38.460 0.006 0.000 1.207 57 Y HN 0.945 nan 8.280 nan 0.000 0.495 58 N N 7.758 126.151 118.700 -0.511 0.000 2.558 58 N HA 0.347 5.093 4.740 0.011 0.000 0.242 58 N C -2.464 172.474 175.510 -0.953 0.000 0.979 58 N CA -2.676 50.056 53.050 -0.529 0.000 0.931 58 N CB 1.709 40.049 38.487 -0.246 0.000 1.122 58 N HN 0.356 nan 8.380 nan 0.000 0.508 59 P HA -0.138 nan 4.420 nan 0.000 0.216 59 P C 1.113 177.982 177.300 -0.719 0.000 1.150 59 P CA 1.235 63.532 63.100 -1.337 0.000 0.837 59 P CB 0.169 30.748 31.700 -1.867 0.000 0.786 60 S N -1.021 114.403 115.700 -0.459 0.000 2.474 60 S HA -0.032 4.445 4.470 0.011 0.000 0.235 60 S C 1.956 176.468 174.600 -0.147 0.000 0.997 60 S CA 0.930 59.007 58.200 -0.206 0.000 0.949 60 S CB -1.109 62.014 63.200 -0.129 0.000 0.766 60 S HN 0.111 nan 8.310 nan 0.000 0.517 61 A N 2.009 124.712 122.820 -0.195 0.000 1.872 61 A HA 0.091 4.418 4.320 0.011 0.000 0.214 61 A C 2.395 179.943 177.584 -0.060 0.000 1.187 61 A CA 1.768 53.738 52.037 -0.111 0.000 0.614 61 A CB -0.828 18.105 19.000 -0.113 0.000 0.826 61 A HN 0.797 nan 8.150 nan 0.000 0.442 62 T N -4.745 109.771 114.554 -0.064 0.000 3.080 62 T HA 0.408 4.764 4.350 0.011 0.000 0.280 62 T C 0.829 175.575 174.700 0.076 0.000 0.926 62 T CA 0.545 62.659 62.100 0.024 0.000 0.883 62 T CB -0.175 68.737 68.868 0.072 0.000 1.194 62 T HN 0.561 nan 8.240 nan 0.000 0.541 63 G N 1.444 110.278 108.800 0.057 0.000 2.537 63 G HA2 0.556 4.523 3.960 0.011 0.000 0.273 63 G HA3 0.556 4.523 3.960 0.011 0.000 0.273 63 G C -0.758 174.305 174.900 0.272 0.000 1.189 63 G CA -0.659 44.569 45.100 0.213 0.000 0.881 63 G HN 0.138 nan 8.290 nan 0.000 0.535 64 K N 1.118 121.706 120.400 0.313 0.000 2.339 64 K HA 0.226 4.553 4.320 0.011 0.000 0.264 64 K C -0.046 176.694 176.600 0.233 0.000 0.986 64 K CA -0.433 55.985 56.287 0.218 0.000 0.866 64 K CB 2.273 34.835 32.500 0.104 0.000 1.103 64 K HN 0.754 nan 8.250 nan 0.000 0.441 65 E N 3.178 123.486 120.200 0.181 0.000 2.398 65 E HA 0.076 4.433 4.350 0.011 0.000 0.263 65 E C -0.641 175.807 176.600 -0.254 0.000 1.046 65 E CA -0.244 55.995 56.400 -0.269 0.000 0.908 65 E CB 0.644 30.242 29.700 -0.169 0.000 0.963 65 E HN 0.380 nan 8.360 nan 0.000 0.431 66 L N 4.093 125.089 121.223 -0.379 0.000 2.314 66 L HA 0.153 4.500 4.340 0.011 0.000 0.275 66 L C 0.218 177.000 176.870 -0.147 0.000 1.068 66 L CA -0.434 54.198 54.840 -0.347 0.000 0.894 66 L CB 1.104 42.786 42.059 -0.628 0.000 1.275 66 L HN 0.473 nan 8.230 nan 0.000 0.432 67 S N 2.240 117.903 115.700 -0.062 0.000 2.563 67 S HA 0.207 4.684 4.470 0.011 0.000 0.294 67 S C 1.320 176.020 174.600 0.167 0.000 1.279 67 S CA 0.857 59.073 58.200 0.028 0.000 1.069 67 S CB 0.352 63.566 63.200 0.024 0.000 0.828 67 S HN 0.997 nan 8.310 nan 0.000 0.497 68 G N 3.300 112.169 108.800 0.116 0.000 2.162 68 G HA2 -0.256 3.710 3.960 0.011 0.000 0.260 68 G HA3 -0.256 3.710 3.960 0.011 0.000 0.260 68 G C -0.174 174.783 174.900 0.096 0.000 0.976 68 G CA 0.515 45.671 45.100 0.092 0.000 0.655 68 G HN 0.699 nan 8.290 nan 0.000 0.533 69 Y N 1.233 121.507 120.300 -0.042 0.000 2.352 69 Y HA 0.621 5.178 4.550 0.011 0.000 0.326 69 Y C 1.094 177.002 175.900 0.013 0.000 1.166 69 Y CA 0.007 58.100 58.100 -0.011 0.000 1.182 69 Y CB 1.853 40.304 38.460 -0.014 0.000 1.216 69 Y HN 0.409 nan 8.280 nan 0.000 0.474 70 T N 0.087 114.724 114.554 0.137 0.000 2.865 70 T HA 0.723 5.079 4.350 0.011 0.000 0.294 70 T C -1.400 173.431 174.700 0.219 0.000 1.119 70 T CA -0.907 61.256 62.100 0.105 0.000 1.007 70 T CB 2.051 70.897 68.868 -0.038 0.000 1.225 70 T HN 0.769 nan 8.240 nan 0.000 0.515 71 W N -0.262 121.032 121.300 -0.010 0.000 3.167 71 W HA 0.756 5.423 4.660 0.011 0.000 0.324 71 W C -1.890 174.587 176.519 -0.069 0.000 1.230 71 W CA -1.109 56.223 57.345 -0.022 0.000 1.184 71 W CB 0.940 30.405 29.460 0.008 0.000 1.414 71 W HN 1.011 nan 8.180 nan 0.000 0.551 72 S N 2.942 118.670 115.700 0.048 0.000 2.592 72 S HA 0.643 5.120 4.470 0.011 0.000 0.275 72 S C -1.897 172.700 174.600 -0.005 0.000 1.169 72 S CA -0.501 57.596 58.200 -0.171 0.000 0.958 72 S CB 1.105 64.189 63.200 -0.194 0.000 1.095 72 S HN 0.609 nan 8.310 nan 0.000 0.471 73 I N 3.937 124.482 120.570 -0.041 0.000 2.769 73 I HA 0.740 4.917 4.170 0.011 0.000 0.298 73 I C -0.831 175.154 176.117 -0.220 0.000 1.128 73 I CA -0.285 60.952 61.300 -0.106 0.000 1.031 73 I CB 2.206 40.165 38.000 -0.067 0.000 1.235 73 I HN 0.726 nan 8.210 nan 0.000 0.423 74 S N 5.393 120.944 115.700 -0.248 0.000 2.532 74 S HA 0.624 5.101 4.470 0.011 0.000 0.299 74 S C -1.275 173.198 174.600 -0.212 0.000 1.105 74 S CA -0.489 57.624 58.200 -0.145 0.000 1.018 74 S CB 1.139 64.322 63.200 -0.028 0.000 1.021 74 S HN 0.515 nan 8.310 nan 0.000 0.483 75 Y N 1.391 121.817 120.300 0.210 0.000 2.519 75 Y HA 0.573 5.131 4.550 0.012 0.000 0.324 75 Y C 1.881 177.873 175.900 0.154 0.000 1.214 75 Y CA -0.348 57.884 58.100 0.221 0.000 1.260 75 Y CB 0.767 39.397 38.460 0.284 0.000 1.311 75 Y HN 0.800 nan 8.280 nan 0.000 0.505 76 G N -0.031 108.970 108.800 0.335 0.000 2.450 76 G HA2 -0.267 3.699 3.960 0.011 0.000 0.220 76 G HA3 -0.267 3.699 3.960 0.011 0.000 0.220 76 G C 0.740 175.718 174.900 0.130 0.000 1.130 76 G CA 1.211 46.425 45.100 0.190 0.000 0.760 76 G HN 0.781 nan 8.290 nan 0.000 0.557 77 D N -1.139 119.350 120.400 0.147 0.000 2.328 77 D HA 0.274 4.921 4.640 0.011 0.000 0.226 77 D C 1.649 177.987 176.300 0.064 0.000 1.066 77 D CA 0.498 54.539 54.000 0.069 0.000 0.861 77 D CB -0.406 40.412 40.800 0.029 0.000 0.912 77 D HN 0.449 nan 8.370 nan 0.000 0.521 78 G N 0.017 108.881 108.800 0.107 0.000 2.175 78 G HA2 -0.288 3.679 3.960 0.011 0.000 0.244 78 G HA3 -0.288 3.679 3.960 0.011 0.000 0.244 78 G C 0.462 175.424 174.900 0.103 0.000 0.982 78 G CA 0.344 45.494 45.100 0.083 0.000 0.641 78 G HN 0.809 nan 8.290 nan 0.000 0.527 79 S N -0.145 115.644 115.700 0.147 0.000 2.614 79 S HA 0.824 5.301 4.470 0.011 0.000 0.265 79 S C 0.236 175.094 174.600 0.429 0.000 1.303 79 S CA 0.803 59.101 58.200 0.165 0.000 1.000 79 S CB 2.057 65.117 63.200 -0.233 0.000 0.935 79 S HN 2.078 nan 8.310 nan 0.000 0.551 80 S N -0.584 115.407 115.700 0.485 0.000 2.615 80 S HA 0.872 5.349 4.470 0.011 0.000 0.269 80 S C -0.947 173.764 174.600 0.185 0.000 1.161 80 S CA -0.541 57.840 58.200 0.301 0.000 0.817 80 S CB 1.005 64.260 63.200 0.091 0.000 1.131 80 S HN 2.040 nan 8.310 nan 0.000 0.467 81 A N 0.587 123.325 122.820 -0.135 0.000 2.612 81 A HA 0.958 5.285 4.320 0.011 0.000 0.293 81 A C -0.571 176.553 177.584 -0.767 0.000 1.075 81 A CA -0.219 51.512 52.037 -0.511 0.000 0.680 81 A CB 1.109 19.450 19.000 -1.099 0.000 1.279 81 A HN 2.313 nan 8.150 nan 0.000 0.411 82 S N -0.566 114.462 115.700 -1.120 0.000 2.588 82 S HA 0.982 5.459 4.470 0.011 0.000 0.269 82 S C -0.113 173.535 174.600 -1.586 0.000 1.157 82 S CA 0.037 57.296 58.200 -1.569 0.000 0.824 82 S CB 1.248 63.964 63.200 -0.806 0.000 1.126 82 S HN 2.683 nan 8.310 nan 0.000 0.464 83 G N 0.977 108.747 108.800 -1.717 0.000 2.392 83 G HA2 0.481 4.448 3.960 0.011 0.000 0.260 83 G HA3 0.481 4.448 3.960 0.011 0.000 0.260 83 G C -1.917 172.818 174.900 -0.276 0.000 1.226 83 G CA -0.183 44.534 45.100 -0.639 0.000 0.913 83 G HN 1.195 nan 8.290 nan 0.000 0.483 84 N N -1.394 117.473 118.700 0.278 0.000 2.619 84 N HA 0.762 5.509 4.740 0.011 0.000 0.294 84 N C -0.991 174.777 175.510 0.430 0.000 1.279 84 N CA -0.737 52.492 53.050 0.298 0.000 0.867 84 N CB 1.721 40.281 38.487 0.122 0.000 1.329 84 N HN 0.743 nan 8.380 nan 0.000 0.557 85 V N -0.323 119.628 119.914 0.062 0.000 2.789 85 V HA 0.615 4.742 4.120 0.011 0.000 0.311 85 V C -1.228 174.597 176.094 -0.448 0.000 1.073 85 V CA -0.612 61.688 62.300 -0.000 0.000 0.921 85 V CB 1.103 32.971 31.823 0.074 0.000 1.009 85 V HN 0.616 nan 8.190 nan 0.000 0.426 86 F N 0.660 120.675 119.950 0.107 0.000 2.620 86 F HA 0.753 5.287 4.527 0.011 0.000 0.320 86 F C 0.416 176.240 175.800 0.041 0.000 1.069 86 F CA -0.690 57.366 58.000 0.093 0.000 0.953 86 F CB 2.422 41.547 39.000 0.209 0.000 1.322 86 F HN 0.537 nan 8.300 nan 0.000 0.479 87 T N -1.548 113.134 114.554 0.214 0.000 2.855 87 T HA 0.727 5.084 4.350 0.011 0.000 0.281 87 T C -1.257 173.535 174.700 0.153 0.000 1.007 87 T CA -0.491 61.675 62.100 0.109 0.000 1.009 87 T CB 2.255 71.145 68.868 0.037 0.000 0.983 87 T HN 0.545 nan 8.240 nan 0.000 0.455 88 D N 0.085 120.540 120.400 0.091 0.000 0.000 88 D HA 0.399 5.045 4.640 0.011 0.000 0.000 88 D C -1.011 175.311 176.300 0.037 0.000 0.000 88 D CA -0.396 53.657 54.000 0.088 0.000 0.000 88 D CB 2.287 43.147 40.800 0.100 0.000 0.000 88 D HN 0.754 nan 8.370 nan 0.000 0.000 89 S N -0.009 115.711 115.700 0.033 0.000 2.480 89 S HA 0.657 5.134 4.470 0.011 0.000 0.286 89 S C -0.526 174.032 174.600 -0.069 0.000 1.180 89 S CA -0.481 57.704 58.200 -0.024 0.000 1.075 89 S CB 1.042 64.252 63.200 0.018 0.000 0.996 89 S HN 0.214 nan 8.310 nan 0.000 0.487 90 V N 3.756 123.618 119.914 -0.086 0.000 2.444 90 V HA 0.509 4.636 4.120 0.011 0.000 0.294 90 V C -0.157 175.895 176.094 -0.071 0.000 1.022 90 V CA -0.508 61.735 62.300 -0.096 0.000 0.850 90 V CB 1.774 33.551 31.823 -0.078 0.000 0.992 90 V HN 1.050 nan 8.190 nan 0.000 0.426 91 T N 4.496 118.971 114.554 -0.133 0.000 2.792 91 T HA 0.630 4.987 4.350 0.011 0.000 0.280 91 T C -0.538 174.039 174.700 -0.205 0.000 0.990 91 T CA -0.412 61.624 62.100 -0.108 0.000 0.960 91 T CB 1.617 70.445 68.868 -0.065 0.000 0.939 91 T HN 0.334 nan 8.240 nan 0.000 0.439 92 V N 2.481 122.251 119.914 -0.239 0.000 2.443 92 V HA 0.623 4.750 4.120 0.011 0.000 0.293 92 V C 0.945 176.990 176.094 -0.082 0.000 1.021 92 V CA -0.589 61.529 62.300 -0.304 0.000 0.848 92 V CB 1.267 32.594 31.823 -0.827 0.000 0.998 92 V HN 1.188 nan 8.190 nan 0.000 0.424 93 G N 3.697 112.505 108.800 0.014 0.000 2.390 93 G HA2 0.039 4.005 3.960 0.011 0.000 0.299 93 G HA3 0.039 4.005 3.960 0.011 0.000 0.299 93 G C 1.221 176.179 174.900 0.098 0.000 1.002 93 G CA 0.882 46.045 45.100 0.105 0.000 0.979 93 G HN 2.359 nan 8.290 nan 0.000 0.513 94 G N -3.273 105.556 108.800 0.049 0.000 2.184 94 G HA2 -0.070 3.897 3.960 0.011 0.000 0.264 94 G HA3 -0.070 3.897 3.960 0.011 0.000 0.264 94 G C 0.408 175.341 174.900 0.055 0.000 0.975 94 G CA 0.596 45.725 45.100 0.048 0.000 0.642 94 G HN 1.668 nan 8.290 nan 0.000 0.536 95 V N 1.564 121.521 119.914 0.072 0.000 2.394 95 V HA 0.615 4.742 4.120 0.011 0.000 0.282 95 V C 0.464 176.610 176.094 0.087 0.000 1.031 95 V CA 0.040 62.392 62.300 0.087 0.000 0.881 95 V CB 1.633 33.527 31.823 0.119 0.000 0.982 95 V HN 0.261 nan 8.190 nan 0.000 0.451 96 T N 4.568 119.117 114.554 -0.008 0.000 2.771 96 T HA 0.640 4.996 4.350 0.011 0.000 0.281 96 T C 0.067 174.621 174.700 -0.243 0.000 0.982 96 T CA -0.266 61.759 62.100 -0.124 0.000 0.978 96 T CB 1.476 70.177 68.868 -0.279 0.000 0.930 96 T HN 0.850 nan 8.240 nan 0.000 0.447 97 A N 4.002 126.713 122.820 -0.181 0.000 2.249 97 A HA 0.525 4.852 4.320 0.011 0.000 0.314 97 A C -0.156 177.276 177.584 -0.253 0.000 1.290 97 A CA -0.698 51.211 52.037 -0.213 0.000 0.893 97 A CB 0.170 19.082 19.000 -0.145 0.000 1.165 97 A HN 0.886 nan 8.150 nan 0.000 0.530 98 H N 1.222 120.274 119.070 -0.030 0.000 2.502 98 H HA 0.405 4.968 4.556 0.012 0.000 0.327 98 H C 1.256 176.571 175.328 -0.021 0.000 1.099 98 H CA 0.805 56.844 56.048 -0.014 0.000 1.323 98 H CB 1.532 31.286 29.762 -0.013 0.000 1.450 98 H HN 1.228 nan 8.280 nan 0.000 0.502 99 G N 2.950 111.809 108.800 0.098 0.000 2.176 99 G HA2 -0.290 3.676 3.960 0.011 0.000 0.252 99 G HA3 -0.290 3.676 3.960 0.011 0.000 0.252 99 G C 0.353 175.259 174.900 0.010 0.000 1.024 99 G CA 0.455 45.584 45.100 0.048 0.000 0.755 99 G HN 0.641 nan 8.290 nan 0.000 0.507 100 Q N 0.462 120.261 119.800 -0.002 0.000 2.332 100 Q HA 0.652 4.999 4.340 0.011 0.000 0.263 100 Q C 0.568 176.557 176.000 -0.018 0.000 0.979 100 Q CA 0.511 56.303 55.803 -0.018 0.000 0.885 100 Q CB 0.860 29.597 28.738 -0.002 0.000 1.218 100 Q HN 1.267 nan 8.270 nan 0.000 0.405 101 A N 4.076 126.879 122.820 -0.028 0.000 2.454 101 A HA 0.472 4.799 4.320 0.011 0.000 0.260 101 A C -0.791 176.762 177.584 -0.052 0.000 1.106 101 A CA -0.497 51.523 52.037 -0.029 0.000 0.780 101 A CB 0.305 19.284 19.000 -0.035 0.000 1.044 101 A HN 0.566 nan 8.150 nan 0.000 0.498 102 V N 4.311 124.211 119.914 -0.024 0.000 2.384 102 V HA 0.232 4.359 4.120 0.011 0.000 0.287 102 V C -0.025 176.065 176.094 -0.006 0.000 1.020 102 V CA -0.419 61.828 62.300 -0.088 0.000 0.850 102 V CB 1.359 33.056 31.823 -0.211 0.000 0.987 102 V HN 0.963 nan 8.190 nan 0.000 0.436 103 Q N 3.495 123.191 119.800 -0.173 0.000 2.377 103 Q HA 0.598 4.945 4.340 0.011 0.000 0.249 103 Q C 0.111 176.164 176.000 0.089 0.000 1.005 103 Q CA -0.261 55.321 55.803 -0.368 0.000 0.912 103 Q CB 1.520 29.465 28.738 -1.322 0.000 1.223 103 Q HN 0.881 nan 8.270 nan 0.000 0.459 104 A N 2.246 125.381 122.820 0.524 0.000 2.362 104 A HA 0.583 4.910 4.320 0.011 0.000 0.276 104 A C 0.097 178.095 177.584 0.690 0.000 1.153 104 A CA -0.421 51.970 52.037 0.590 0.000 0.813 104 A CB 0.441 19.800 19.000 0.597 0.000 1.081 104 A HN 0.767 nan 8.150 nan 0.000 0.507 105 A N 2.221 125.382 122.820 0.568 0.000 2.440 105 A HA 0.430 4.757 4.320 0.011 0.000 0.251 105 A C 0.692 178.329 177.584 0.087 0.000 1.089 105 A CA -0.034 52.193 52.037 0.317 0.000 0.779 105 A CB 0.266 19.310 19.000 0.073 0.000 1.022 105 A HN 0.951 nan 8.150 nan 0.000 0.492 106 Q N -0.286 119.468 119.800 -0.076 0.000 2.369 106 Q HA 0.104 4.451 4.340 0.011 0.000 0.254 106 Q C -0.437 175.473 176.000 -0.149 0.000 0.858 106 Q CA 0.466 56.217 55.803 -0.087 0.000 0.961 106 Q CB 0.531 29.211 28.738 -0.098 0.000 1.119 106 Q HN 0.864 nan 8.270 nan 0.000 0.538 107 Q N 0.916 120.570 119.800 -0.244 0.000 2.315 107 Q HA 0.529 4.876 4.340 0.011 0.000 0.273 107 Q C -0.919 174.913 176.000 -0.281 0.000 1.053 107 Q CA -0.493 55.175 55.803 -0.225 0.000 0.817 107 Q CB 2.887 31.495 28.738 -0.216 0.000 1.326 107 Q HN 0.205 nan 8.270 nan 0.000 0.423 108 I N -1.700 118.763 120.570 -0.179 0.000 2.722 108 I HA 0.609 4.786 4.170 0.011 0.000 0.295 108 I C 0.106 176.262 176.117 0.067 0.000 1.161 108 I CA -0.924 60.312 61.300 -0.106 0.000 1.032 108 I CB 2.257 40.166 38.000 -0.153 0.000 1.244 108 I HN 0.593 nan 8.210 nan 0.000 0.421 109 S N 3.690 119.516 115.700 0.209 0.000 2.624 109 S HA 0.567 5.044 4.470 0.011 0.000 0.263 109 S C 1.357 176.049 174.600 0.153 0.000 1.287 109 S CA -0.065 58.224 58.200 0.150 0.000 0.990 109 S CB 1.582 64.866 63.200 0.140 0.000 0.950 109 S HN 1.038 nan 8.310 nan 0.000 0.561 110 A N 0.703 123.573 122.820 0.083 0.000 1.948 110 A HA -0.179 4.148 4.320 0.011 0.000 0.220 110 A C 2.245 179.867 177.584 0.063 0.000 1.177 110 A CA 2.049 54.133 52.037 0.077 0.000 0.636 110 A CB -1.313 17.713 19.000 0.043 0.000 0.815 110 A HN 0.889 nan 8.150 nan 0.000 0.449 111 Q N -1.047 118.732 119.800 -0.035 0.000 2.096 111 Q HA -0.153 4.194 4.340 0.011 0.000 0.204 111 Q C 1.706 177.650 176.000 -0.094 0.000 0.982 111 Q CA 2.044 57.759 55.803 -0.147 0.000 0.850 111 Q CB -0.458 28.080 28.738 -0.334 0.000 0.901 111 Q HN 0.799 nan 8.270 nan 0.000 0.422 112 F N 0.454 120.539 119.950 0.225 0.000 2.206 112 F HA -0.124 4.410 4.527 0.011 0.000 0.298 112 F C 2.276 178.316 175.800 0.401 0.000 1.090 112 F CA 0.743 58.954 58.000 0.352 0.000 1.323 112 F CB -0.060 39.190 39.000 0.416 0.000 1.028 112 F HN 0.069 nan 8.300 nan 0.000 0.492 113 Q N 0.150 120.214 119.800 0.440 0.000 2.170 113 Q HA -0.230 4.117 4.340 0.011 0.000 0.203 113 Q C 1.856 178.048 176.000 0.319 0.000 0.976 113 Q CA 1.365 57.394 55.803 0.376 0.000 0.858 113 Q CB -0.362 28.519 28.738 0.237 0.000 0.907 113 Q HN 0.562 nan 8.270 nan 0.000 0.433 114 Q N 0.368 120.307 119.800 0.233 0.000 2.389 114 Q HA -0.037 4.310 4.340 0.011 0.000 0.204 114 Q C 0.035 176.134 176.000 0.165 0.000 0.944 114 Q CA 0.209 56.110 55.803 0.162 0.000 0.908 114 Q CB 0.345 29.140 28.738 0.095 0.000 1.002 114 Q HN 0.139 nan 8.270 nan 0.000 0.493 115 D N 0.731 121.269 120.400 0.230 0.000 2.393 115 D HA 0.001 4.648 4.640 0.011 0.000 0.232 115 D C 0.408 176.827 176.300 0.199 0.000 1.192 115 D CA 0.006 54.124 54.000 0.197 0.000 0.882 115 D CB 0.964 41.894 40.800 0.217 0.000 1.038 115 D HN 0.104 nan 8.370 nan 0.000 0.499 116 T N 0.303 114.880 114.554 0.037 0.000 3.144 116 T HA 0.049 4.406 4.350 0.011 0.000 0.249 116 T C 1.153 175.738 174.700 -0.191 0.000 1.089 116 T CA -0.265 61.712 62.100 -0.206 0.000 0.989 116 T CB -0.013 68.689 68.868 -0.277 0.000 0.992 116 T HN 0.180 nan 8.240 nan 0.000 0.540 117 N N 2.552 121.220 118.700 -0.053 0.000 2.331 117 N HA 0.013 4.759 4.740 0.011 0.000 0.180 117 N C 0.450 175.933 175.510 -0.046 0.000 1.019 117 N CA 0.714 53.732 53.050 -0.053 0.000 0.881 117 N CB -0.085 38.392 38.487 -0.016 0.000 0.972 117 N HN 0.798 nan 8.380 nan 0.000 0.435 118 N N -0.817 117.882 118.700 -0.001 0.000 2.405 118 N HA 0.241 4.988 4.740 0.011 0.000 0.285 118 N C -1.107 174.369 175.510 -0.056 0.000 1.262 118 N CA -0.649 52.391 53.050 -0.017 0.000 0.773 118 N CB 1.212 39.704 38.487 0.008 0.000 1.490 118 N HN -0.293 nan 8.380 nan 0.000 0.486 119 D N -0.949 119.386 120.400 -0.108 0.000 2.538 119 D HA 0.356 5.002 4.640 0.011 0.000 0.231 119 D C 0.255 176.515 176.300 -0.068 0.000 1.229 119 D CA 0.145 54.045 54.000 -0.166 0.000 0.828 119 D CB 0.428 41.190 40.800 -0.063 0.000 1.035 119 D HN 0.842 nan 8.370 nan 0.000 0.495 120 G N 0.154 108.784 108.800 -0.284 0.000 2.334 120 G HA2 0.155 4.122 3.960 0.011 0.000 0.315 120 G HA3 0.155 4.122 3.960 0.011 0.000 0.315 120 G C -2.023 172.425 174.900 -0.753 0.000 1.284 120 G CA -1.011 43.500 45.100 -0.981 0.000 0.985 120 G HN 0.036 nan 8.290 nan 0.000 0.504 121 L N -0.439 120.158 121.223 -1.044 0.000 2.341 121 L HA 0.857 5.204 4.340 0.011 0.000 0.267 121 L C -0.259 176.376 176.870 -0.391 0.000 1.009 121 L CA -0.772 53.761 54.840 -0.512 0.000 0.819 121 L CB 1.955 43.786 42.059 -0.381 0.000 1.323 121 L HN 0.746 nan 8.230 nan 0.000 0.425 122 L N 1.560 122.608 121.223 -0.292 0.000 2.318 122 L HA 0.745 5.091 4.340 0.011 0.000 0.277 122 L C 0.126 176.806 176.870 -0.317 0.000 1.008 122 L CA -0.287 54.296 54.840 -0.428 0.000 0.846 122 L CB 1.148 42.720 42.059 -0.811 0.000 1.220 122 L HN 0.676 nan 8.230 nan 0.000 0.423 123 G N 4.546 113.250 108.800 -0.161 0.000 2.390 123 G HA2 0.432 4.399 3.960 0.011 0.000 0.270 123 G HA3 0.432 4.399 3.960 0.011 0.000 0.270 123 G C 0.063 174.910 174.900 -0.088 0.000 1.211 123 G CA -0.418 44.662 45.100 -0.034 0.000 0.842 123 G HN 0.722 nan 8.290 nan 0.000 0.519 124 L N 1.543 122.737 121.223 -0.049 0.000 3.229 124 L HA 0.322 4.669 4.340 0.011 0.000 0.286 124 L C 1.467 178.467 176.870 0.216 0.000 1.239 124 L CA -0.303 54.492 54.840 -0.075 0.000 1.035 124 L CB 0.195 41.973 42.059 -0.468 0.000 1.408 124 L HN 0.611 nan 8.230 nan 0.000 0.593 125 A N -0.184 122.785 122.820 0.249 0.000 2.250 125 A HA 0.543 4.869 4.320 0.011 0.000 0.283 125 A C -0.325 177.275 177.584 0.026 0.000 1.206 125 A CA -0.265 51.945 52.037 0.289 0.000 0.840 125 A CB 0.096 19.296 19.000 0.333 0.000 1.220 125 A HN 0.065 nan 8.150 nan 0.000 0.505 126 F N -0.035 119.931 119.950 0.025 0.000 2.506 126 F HA 0.143 4.677 4.527 0.011 0.000 0.351 126 F C 1.851 177.663 175.800 0.019 0.000 1.136 126 F CA 0.829 58.821 58.000 -0.014 0.000 1.298 126 F CB 0.690 39.593 39.000 -0.162 0.000 1.145 126 F HN 0.482 nan 8.300 nan 0.000 0.593 127 S N 0.291 116.104 115.700 0.187 0.000 2.465 127 S HA -0.193 4.283 4.470 0.011 0.000 0.241 127 S C 2.173 176.823 174.600 0.083 0.000 1.000 127 S CA 1.163 59.431 58.200 0.112 0.000 0.964 127 S CB -0.490 62.763 63.200 0.088 0.000 0.763 127 S HN 0.776 nan 8.310 nan 0.000 0.512 128 S N 2.315 118.066 115.700 0.085 0.000 2.440 128 S HA -0.106 4.371 4.470 0.011 0.000 0.238 128 S C 1.505 176.105 174.600 0.001 0.000 1.010 128 S CA 1.128 59.342 58.200 0.025 0.000 0.972 128 S CB -0.856 62.332 63.200 -0.021 0.000 0.774 128 S HN 0.810 nan 8.310 nan 0.000 0.501 129 I N -0.999 119.576 120.570 0.009 0.000 3.941 129 I HA 0.320 4.497 4.170 0.011 0.000 0.335 129 I C 0.289 176.427 176.117 0.036 0.000 1.402 129 I CA -0.715 60.579 61.300 -0.009 0.000 1.112 129 I CB -0.305 37.645 38.000 -0.084 0.000 1.043 129 I HN 0.085 nan 8.210 nan 0.000 0.395 130 N N 2.704 121.434 118.700 0.051 0.000 2.492 130 N HA -0.057 4.690 4.740 0.011 0.000 0.262 130 N C 1.106 176.656 175.510 0.067 0.000 1.202 130 N CA 1.014 54.102 53.050 0.064 0.000 0.926 130 N CB 1.195 39.717 38.487 0.057 0.000 1.078 130 N HN 0.393 nan 8.380 nan 0.000 0.454 131 T N -0.074 114.536 114.554 0.092 0.000 3.129 131 T HA 0.068 4.424 4.350 0.011 0.000 0.251 131 T C 0.840 175.623 174.700 0.139 0.000 1.117 131 T CA -0.257 61.908 62.100 0.108 0.000 1.034 131 T CB -0.204 68.745 68.868 0.136 0.000 0.968 131 T HN 0.175 nan 8.240 nan 0.000 0.526 132 V N 2.780 122.783 119.914 0.148 0.000 2.673 132 V HA 0.161 4.287 4.120 0.011 0.000 0.303 132 V C 0.183 176.343 176.094 0.110 0.000 1.046 132 V CA 0.203 62.614 62.300 0.186 0.000 1.126 132 V CB 0.574 32.516 31.823 0.199 0.000 0.934 132 V HN 0.566 nan 8.190 nan 0.000 0.487 133 Q N 6.587 126.423 119.800 0.059 0.000 2.394 133 Q HA 0.365 4.711 4.340 0.011 0.000 0.273 133 Q C -1.985 173.785 176.000 -0.383 0.000 1.089 133 Q CA -1.800 53.944 55.803 -0.098 0.000 0.812 133 Q CB 2.504 31.195 28.738 -0.079 0.000 1.353 133 Q HN 0.411 nan 8.270 nan 0.000 0.438 134 P HA -0.061 nan 4.420 nan 0.000 0.236 134 P C -0.392 176.799 177.300 -0.181 0.000 1.177 134 P CA 0.793 63.699 63.100 -0.323 0.000 0.773 134 P CB 0.817 32.320 31.700 -0.330 0.000 0.878 135 Q N 0.464 120.189 119.800 -0.124 0.000 2.325 135 Q HA 0.331 4.677 4.340 0.011 0.000 0.270 135 Q C 0.076 176.167 176.000 0.151 0.000 1.020 135 Q CA -0.621 55.229 55.803 0.078 0.000 0.785 135 Q CB 2.021 30.858 28.738 0.166 0.000 1.259 135 Q HN 0.033 nan 8.270 nan 0.000 0.452 136 S N 2.519 118.272 115.700 0.088 0.000 2.576 136 S HA 0.172 4.649 4.470 0.011 0.000 0.272 136 S C 0.034 174.687 174.600 0.089 0.000 1.352 136 S CA -0.486 57.766 58.200 0.087 0.000 1.021 136 S CB 0.972 64.205 63.200 0.056 0.000 0.887 136 S HN 0.465 nan 8.310 nan 0.000 0.542 137 Q N 0.671 120.515 119.800 0.072 0.000 2.378 137 Q HA 0.502 4.849 4.340 0.011 0.000 0.276 137 Q C -0.128 175.888 176.000 0.027 0.000 1.083 137 Q CA -0.705 55.123 55.803 0.043 0.000 0.856 137 Q CB 1.617 30.370 28.738 0.025 0.000 1.383 137 Q HN 0.942 nan 8.270 nan 0.000 0.458 138 T N -1.998 112.560 114.554 0.008 0.000 2.922 138 T HA 0.421 4.778 4.350 0.011 0.000 0.285 138 T C 0.549 175.248 174.700 -0.002 0.000 1.005 138 T CA -0.639 61.464 62.100 0.005 0.000 1.061 138 T CB 0.795 69.651 68.868 -0.020 0.000 1.007 138 T HN 0.624 nan 8.240 nan 0.000 0.502 139 T N 0.520 115.087 114.554 0.022 0.000 2.802 139 T HA 0.185 4.542 4.350 0.011 0.000 0.305 139 T C 0.886 175.595 174.700 0.015 0.000 1.053 139 T CA -0.671 61.450 62.100 0.035 0.000 1.058 139 T CB 0.122 69.041 68.868 0.085 0.000 0.988 139 T HN 0.565 nan 8.240 nan 0.000 0.539 140 F N 0.980 120.854 119.950 -0.125 0.000 2.120 140 F HA -0.068 4.466 4.527 0.012 0.000 0.300 140 F C 1.839 177.588 175.800 -0.084 0.000 1.095 140 F CA 1.445 59.344 58.000 -0.169 0.000 1.249 140 F CB -0.602 38.216 39.000 -0.304 0.000 0.995 140 F HN 0.698 nan 8.300 nan 0.000 0.480 141 F N 1.083 120.935 119.950 -0.164 0.000 2.134 141 F HA -0.211 4.324 4.527 0.012 0.000 0.299 141 F C 2.210 177.936 175.800 -0.123 0.000 1.097 141 F CA 1.960 59.874 58.000 -0.143 0.000 1.264 141 F CB -0.485 38.563 39.000 0.079 0.000 1.001 141 F HN -0.085 nan 8.300 nan 0.000 0.479 142 D N -0.332 119.954 120.400 -0.190 0.000 2.178 142 D HA -0.129 4.518 4.640 0.011 0.000 0.202 142 D C 2.253 178.390 176.300 -0.272 0.000 0.974 142 D CA 1.701 55.551 54.000 -0.249 0.000 0.841 142 D CB -0.440 40.329 40.800 -0.052 0.000 0.953 142 D HN 0.303 nan 8.370 nan 0.000 0.478 143 T N 0.383 114.775 114.554 -0.270 0.000 2.777 143 T HA -0.102 4.255 4.350 0.011 0.000 0.266 143 T C 2.096 176.605 174.700 -0.319 0.000 1.040 143 T CA 1.496 63.442 62.100 -0.257 0.000 1.141 143 T CB -0.058 68.670 68.868 -0.234 0.000 0.868 143 T HN 0.184 nan 8.240 nan 0.000 0.444 144 V N 0.805 120.434 119.914 -0.475 0.000 3.590 144 V HA 0.214 4.341 4.120 0.011 0.000 0.265 144 V C 2.223 178.123 176.094 -0.322 0.000 1.239 144 V CA 0.776 62.830 62.300 -0.411 0.000 1.117 144 V CB -0.567 30.905 31.823 -0.585 0.000 0.818 144 V HN 0.469 nan 8.190 nan 0.000 0.451 145 K N 3.000 123.129 120.400 -0.451 0.000 2.089 145 K HA -0.274 4.052 4.320 0.011 0.000 0.210 145 K C 2.134 178.626 176.600 -0.181 0.000 1.048 145 K CA 2.635 58.668 56.287 -0.423 0.000 0.926 145 K CB -0.848 31.160 32.500 -0.820 0.000 0.714 145 K HN 0.678 nan 8.250 nan 0.000 0.448 146 S N 0.388 115.998 115.700 -0.151 0.000 2.474 146 S HA -0.104 4.373 4.470 0.011 0.000 0.235 146 S C 1.977 176.551 174.600 -0.044 0.000 0.997 146 S CA 1.081 59.238 58.200 -0.073 0.000 0.949 146 S CB -0.306 62.855 63.200 -0.064 0.000 0.766 146 S HN 0.569 nan 8.310 nan 0.000 0.517 147 S N 0.635 116.301 115.700 -0.056 0.000 2.524 147 S HA 0.345 4.822 4.470 0.011 0.000 0.216 147 S C 0.594 175.203 174.600 0.016 0.000 0.987 147 S CA -0.623 57.564 58.200 -0.021 0.000 0.909 147 S CB -0.605 62.577 63.200 -0.031 0.000 0.781 147 S HN 0.495 nan 8.310 nan 0.000 0.521 148 L N 1.164 122.406 121.223 0.033 0.000 2.453 148 L HA 0.431 4.777 4.340 0.011 0.000 0.261 148 L C 1.896 178.832 176.870 0.110 0.000 1.179 148 L CA -0.193 54.713 54.840 0.109 0.000 0.813 148 L CB 0.279 42.449 42.059 0.185 0.000 1.110 148 L HN 0.242 nan 8.230 nan 0.000 0.466 149 A N 1.953 124.856 122.820 0.138 0.000 1.940 149 A HA -0.116 4.211 4.320 0.011 0.000 0.219 149 A C 0.860 178.522 177.584 0.131 0.000 1.176 149 A CA 1.382 53.491 52.037 0.120 0.000 0.631 149 A CB -0.163 18.917 19.000 0.133 0.000 0.814 149 A HN 0.806 nan 8.150 nan 0.000 0.446 150 Q N -1.200 118.706 119.800 0.177 0.000 2.331 150 Q HA 0.337 4.684 4.340 0.011 0.000 0.272 150 Q C -2.814 173.319 176.000 0.221 0.000 1.062 150 Q CA -2.231 53.675 55.803 0.172 0.000 0.806 150 Q CB 2.855 31.695 28.738 0.171 0.000 1.312 150 Q HN 0.109 nan 8.270 nan 0.000 0.431 151 P HA 0.097 nan 4.420 nan 0.000 0.225 151 P C -1.341 176.273 177.300 0.523 0.000 1.813 151 P CA 0.021 63.290 63.100 0.282 0.000 1.013 151 P CB -0.306 31.491 31.700 0.161 0.000 1.961 152 L N -0.060 121.502 121.223 0.564 0.000 2.720 152 L HA 0.837 5.183 4.340 0.011 0.000 0.261 152 L C -1.147 175.860 176.870 0.228 0.000 1.046 152 L CA -1.586 53.439 54.840 0.308 0.000 0.886 152 L CB 1.120 43.239 42.059 0.101 0.000 1.493 152 L HN -0.007 nan 8.230 nan 0.000 0.407 153 F N -1.093 118.704 119.950 -0.255 0.000 2.613 153 F HA 1.062 5.595 4.527 0.010 0.000 0.314 153 F C -0.588 174.962 175.800 -0.417 0.000 1.075 153 F CA -0.729 56.986 58.000 -0.475 0.000 0.945 153 F CB 1.492 39.945 39.000 -0.913 0.000 1.310 153 F HN 0.915 nan 8.300 nan 0.000 0.467 154 A N 1.475 124.105 122.820 -0.317 0.000 2.539 154 A HA 0.845 5.172 4.320 0.011 0.000 0.296 154 A C -2.002 175.330 177.584 -0.420 0.000 1.073 154 A CA -0.833 50.898 52.037 -0.510 0.000 0.700 154 A CB 1.877 20.464 19.000 -0.687 0.000 1.296 154 A HN 1.590 nan 8.150 nan 0.000 0.405 155 V N 0.238 119.808 119.914 -0.575 0.000 2.841 155 V HA 0.843 4.970 4.120 0.011 0.000 0.310 155 V C -0.716 175.113 176.094 -0.443 0.000 1.090 155 V CA 0.136 62.131 62.300 -0.508 0.000 0.930 155 V CB 1.925 33.501 31.823 -0.412 0.000 1.014 155 V HN 2.004 nan 8.190 nan 0.000 0.425 156 A N 7.294 129.927 122.820 -0.312 0.000 2.409 156 A HA 0.775 5.102 4.320 0.011 0.000 0.300 156 A C -1.125 176.314 177.584 -0.242 0.000 1.273 156 A CA -0.465 51.499 52.037 -0.122 0.000 0.774 156 A CB 0.589 19.637 19.000 0.080 0.000 1.144 156 A HN 0.823 nan 8.150 nan 0.000 0.472 157 L N 2.462 123.519 121.223 -0.275 0.000 2.309 157 L HA 0.518 4.865 4.340 0.011 0.000 0.282 157 L C 0.135 176.935 176.870 -0.116 0.000 1.036 157 L CA -0.418 54.187 54.840 -0.392 0.000 0.806 157 L CB 1.740 43.386 42.059 -0.689 0.000 1.220 157 L HN 0.665 nan 8.230 nan 0.000 0.429 158 K N 0.373 120.809 120.400 0.060 0.000 2.350 158 K HA 0.388 4.715 4.320 0.011 0.000 0.241 158 K C -1.060 175.713 176.600 0.288 0.000 0.994 158 K CA -1.134 55.245 56.287 0.152 0.000 0.839 158 K CB 1.978 34.537 32.500 0.098 0.000 1.244 158 K HN 0.384 nan 8.250 nan 0.000 0.443 159 H N 2.416 121.561 119.070 0.124 0.000 2.864 159 H HA 0.025 4.583 4.556 0.004 0.000 0.281 159 H C -0.390 174.974 175.328 0.061 0.000 1.093 159 H CA 0.563 56.675 56.048 0.105 0.000 1.453 159 H CB 0.289 30.096 29.762 0.075 0.000 1.462 159 H HN 0.375 nan 8.280 nan 0.000 0.480 160 Q N 2.808 122.409 119.800 -0.332 0.000 2.411 160 Q HA -0.275 4.072 4.340 0.011 0.000 0.305 160 Q C -0.842 175.064 176.000 -0.157 0.000 1.273 160 Q CA 1.179 56.791 55.803 -0.318 0.000 0.895 160 Q CB -1.400 27.013 28.738 -0.542 0.000 1.198 160 Q HN 0.865 nan 8.270 nan 0.000 0.470 161 Q N -1.164 118.603 119.800 -0.054 0.000 2.435 161 Q HA 0.497 4.843 4.340 0.011 0.000 0.282 161 Q C -2.686 173.333 176.000 0.032 0.000 1.020 161 Q CA -2.006 53.788 55.803 -0.015 0.000 0.820 161 Q CB 2.150 30.889 28.738 0.003 0.000 1.436 161 Q HN -0.093 nan 8.270 nan 0.000 0.395 162 P HA 0.183 nan 4.420 nan 0.000 0.271 162 P C -0.567 176.755 177.300 0.037 0.000 1.218 162 P CA 0.100 63.219 63.100 0.033 0.000 0.780 162 P CB 0.710 32.418 31.700 0.014 0.000 0.901 163 G N 0.470 109.291 108.800 0.035 0.000 3.211 163 G HA2 0.713 4.680 3.960 0.011 0.000 0.262 163 G HA3 0.713 4.680 3.960 0.011 0.000 0.262 163 G C -1.021 173.853 174.900 -0.043 0.000 1.352 163 G CA -0.670 44.419 45.100 -0.018 0.000 1.004 163 G HN 0.515 nan 8.290 nan 0.000 0.559 164 V N -3.547 116.300 119.914 -0.111 0.000 3.159 164 V HA 0.767 4.893 4.120 0.011 0.000 0.308 164 V C -1.806 174.123 176.094 -0.274 0.000 1.190 164 V CA -1.371 60.885 62.300 -0.073 0.000 1.037 164 V CB 1.703 33.544 31.823 0.029 0.000 1.060 164 V HN 0.669 nan 8.190 nan 0.000 0.437 165 Y N 0.634 120.928 120.300 -0.010 0.000 2.345 165 Y HA 0.584 5.141 4.550 0.012 0.000 0.331 165 Y C -0.246 175.623 175.900 -0.053 0.000 0.959 165 Y CA -0.447 57.608 58.100 -0.074 0.000 1.204 165 Y CB 1.508 39.984 38.460 0.027 0.000 1.135 165 Y HN 0.688 nan 8.280 nan 0.000 0.477 166 D N 4.143 124.502 120.400 -0.068 0.000 2.232 166 D HA 0.233 4.880 4.640 0.011 0.000 0.242 166 D C -0.951 175.287 176.300 -0.102 0.000 1.093 166 D CA 0.009 53.976 54.000 -0.054 0.000 0.845 166 D CB 1.084 41.633 40.800 -0.418 0.000 1.124 166 D HN 0.285 nan 8.370 nan 0.000 0.467 167 F N 0.159 120.334 119.950 0.376 0.000 2.427 167 F HA 0.395 4.928 4.527 0.011 0.000 0.346 167 F C 1.473 177.551 175.800 0.464 0.000 1.120 167 F CA -0.293 57.952 58.000 0.409 0.000 1.033 167 F CB 2.061 41.304 39.000 0.405 0.000 1.126 167 F HN 0.550 nan 8.300 nan 0.000 0.462 168 G N 3.043 112.170 108.800 0.543 0.000 2.162 168 G HA2 -0.297 3.670 3.960 0.011 0.000 0.260 168 G HA3 -0.297 3.670 3.960 0.011 0.000 0.260 168 G C -0.378 174.809 174.900 0.478 0.000 0.976 168 G CA 0.435 45.815 45.100 0.466 0.000 0.655 168 G HN 0.998 nan 8.290 nan 0.000 0.533 169 F N -1.747 118.316 119.950 0.188 0.000 2.741 169 F HA 0.786 5.320 4.527 0.011 0.000 0.311 169 F C -1.190 174.707 175.800 0.161 0.000 1.149 169 F CA -2.582 55.510 58.000 0.153 0.000 0.930 169 F CB 0.828 39.911 39.000 0.137 0.000 1.312 169 F HN 0.036 nan 8.300 nan 0.000 0.450 170 I N 2.219 122.739 120.570 -0.084 0.000 2.378 170 I HA 0.276 4.453 4.170 0.011 0.000 0.291 170 I C -1.153 174.931 176.117 -0.056 0.000 0.992 170 I CA -0.557 60.704 61.300 -0.065 0.000 1.154 170 I CB 1.542 39.625 38.000 0.138 0.000 1.315 170 I HN 0.562 nan 8.210 nan 0.000 0.448 171 D N 4.334 124.650 120.400 -0.140 0.000 2.396 171 D HA 0.185 4.832 4.640 0.011 0.000 0.225 171 D C 0.704 176.859 176.300 -0.241 0.000 1.121 171 D CA -0.040 53.905 54.000 -0.092 0.000 0.853 171 D CB 1.375 42.125 40.800 -0.083 0.000 1.043 171 D HN 0.361 nan 8.370 nan 0.000 0.500 172 S N 1.478 117.051 115.700 -0.212 0.000 2.507 172 S HA -0.135 4.341 4.470 0.011 0.000 0.235 172 S C 1.846 175.992 174.600 -0.757 0.000 0.988 172 S CA 0.969 58.817 58.200 -0.585 0.000 0.944 172 S CB -0.020 62.997 63.200 -0.306 0.000 0.762 172 S HN 0.649 nan 8.310 nan 0.000 0.526 173 S N 0.928 116.372 115.700 -0.427 0.000 2.522 173 S HA 0.131 4.608 4.470 0.011 0.000 0.227 173 S C 1.402 175.787 174.600 -0.358 0.000 0.986 173 S CA 0.208 58.208 58.200 -0.333 0.000 0.929 173 S CB -0.075 63.020 63.200 -0.175 0.000 0.769 173 S HN 0.223 nan 8.310 nan 0.000 0.529 174 K N 0.845 120.958 120.400 -0.479 0.000 2.459 174 K HA 0.177 4.503 4.320 0.011 0.000 0.193 174 K C -0.167 176.265 176.600 -0.280 0.000 1.030 174 K CA 0.233 56.280 56.287 -0.401 0.000 1.026 174 K CB -0.181 31.970 32.500 -0.581 0.000 0.809 174 K HN 0.812 nan 8.250 nan 0.000 0.504 175 Y N -2.811 117.270 120.300 -0.365 0.000 2.644 175 Y HA 0.477 5.034 4.550 0.010 0.000 0.338 175 Y C -0.475 175.338 175.900 -0.145 0.000 1.119 175 Y CA -1.389 56.577 58.100 -0.222 0.000 1.060 175 Y CB 0.616 38.947 38.460 -0.215 0.000 1.294 175 Y HN -0.321 nan 8.280 nan 0.000 0.472 176 T N 2.018 116.631 114.554 0.099 0.000 2.829 176 T HA 0.590 4.947 4.350 0.011 0.000 0.282 176 T C 0.548 175.330 174.700 0.138 0.000 0.990 176 T CA 0.399 62.522 62.100 0.037 0.000 1.028 176 T CB 0.818 69.709 68.868 0.038 0.000 0.951 176 T HN 1.493 nan 8.240 nan 0.000 0.460 177 G N 3.287 112.125 108.800 0.064 0.000 2.539 177 G HA2 -0.190 3.777 3.960 0.011 0.000 0.256 177 G HA3 -0.190 3.777 3.960 0.011 0.000 0.256 177 G C -0.205 174.801 174.900 0.177 0.000 1.233 177 G CA -0.204 44.947 45.100 0.086 0.000 0.936 177 G HN 0.935 nan 8.290 nan 0.000 0.571 178 S N -0.485 115.287 115.700 0.119 0.000 2.621 178 S HA 0.730 5.207 4.470 0.011 0.000 0.302 178 S C 0.302 174.855 174.600 -0.078 0.000 1.093 178 S CA -0.693 57.575 58.200 0.115 0.000 1.017 178 S CB 1.748 64.981 63.200 0.055 0.000 1.077 178 S HN 0.682 nan 8.310 nan 0.000 0.517 179 L N 1.626 122.736 121.223 -0.189 0.000 2.417 179 L HA 0.357 4.704 4.340 0.011 0.000 0.268 179 L C 0.187 176.836 176.870 -0.369 0.000 1.158 179 L CA -0.011 54.538 54.840 -0.485 0.000 0.819 179 L CB 0.727 42.426 42.059 -0.600 0.000 1.112 179 L HN 0.575 nan 8.230 nan 0.000 0.458 180 T N 1.386 115.630 114.554 -0.516 0.000 2.792 180 T HA 0.471 4.828 4.350 0.011 0.000 0.280 180 T C -0.878 173.639 174.700 -0.306 0.000 0.990 180 T CA -0.346 61.581 62.100 -0.288 0.000 0.960 180 T CB 0.584 69.304 68.868 -0.246 0.000 0.939 180 T HN 0.137 nan 8.240 nan 0.000 0.439 181 Y N 1.084 121.335 120.300 -0.082 0.000 2.457 181 Y HA 0.656 5.213 4.550 0.012 0.000 0.333 181 Y C 0.911 176.814 175.900 0.004 0.000 1.119 181 Y CA -0.580 57.478 58.100 -0.070 0.000 1.143 181 Y CB 2.087 40.498 38.460 -0.081 0.000 1.230 181 Y HN 0.488 nan 8.280 nan 0.000 0.469 182 T N 0.719 115.384 114.554 0.184 0.000 2.903 182 T HA 0.605 4.961 4.350 0.011 0.000 0.299 182 T C -0.206 174.595 174.700 0.168 0.000 1.093 182 T CA -0.617 61.583 62.100 0.165 0.000 1.002 182 T CB 0.849 69.822 68.868 0.176 0.000 1.127 182 T HN 0.907 nan 8.240 nan 0.000 0.488 183 G N 1.534 110.423 108.800 0.149 0.000 2.527 183 G HA2 0.524 4.491 3.960 0.011 0.000 0.248 183 G HA3 0.524 4.491 3.960 0.011 0.000 0.248 183 G C -0.654 174.357 174.900 0.184 0.000 1.231 183 G CA -0.261 44.923 45.100 0.139 0.000 0.838 183 G HN 0.717 nan 8.290 nan 0.000 0.570 184 V N 1.476 121.495 119.914 0.174 0.000 2.581 184 V HA 0.298 4.425 4.120 0.011 0.000 0.303 184 V C -0.627 175.505 176.094 0.063 0.000 1.041 184 V CA -0.706 61.714 62.300 0.200 0.000 0.907 184 V CB 1.925 33.923 31.823 0.292 0.000 0.994 184 V HN 0.789 nan 8.190 nan 0.000 0.442 185 D N 3.227 123.660 120.400 0.054 0.000 2.427 185 D HA 0.202 4.849 4.640 0.011 0.000 0.226 185 D C 0.436 176.652 176.300 -0.139 0.000 1.076 185 D CA -0.502 53.474 54.000 -0.040 0.000 0.849 185 D CB 0.834 41.634 40.800 -0.000 0.000 1.052 185 D HN 0.590 nan 8.370 nan 0.000 0.515 186 N N 1.778 120.272 118.700 -0.344 0.000 2.279 186 N HA -0.078 4.669 4.740 0.011 0.000 0.226 186 N C 1.078 176.335 175.510 -0.421 0.000 1.126 186 N CA -0.053 52.629 53.050 -0.613 0.000 0.846 186 N CB 0.044 37.587 38.487 -1.573 0.000 1.050 186 N HN 0.222 nan 8.380 nan 0.000 0.502 187 S N 0.001 115.552 115.700 -0.248 0.000 2.400 187 S HA -0.151 4.325 4.470 0.011 0.000 0.232 187 S C 1.368 175.862 174.600 -0.177 0.000 1.025 187 S CA 0.809 58.899 58.200 -0.183 0.000 0.993 187 S CB -0.211 62.919 63.200 -0.117 0.000 0.808 187 S HN 0.211 nan 8.310 nan 0.000 0.478 188 Q N 0.340 120.027 119.800 -0.189 0.000 2.220 188 Q HA 0.298 4.645 4.340 0.011 0.000 0.205 188 Q C 1.309 176.994 176.000 -0.525 0.000 0.865 188 Q CA 0.563 56.214 55.803 -0.254 0.000 0.960 188 Q CB 0.376 29.039 28.738 -0.124 0.000 1.097 188 Q HN 0.811 nan 8.270 nan 0.000 0.493 189 G N 0.651 109.221 108.800 -0.383 0.000 2.159 189 G HA2 -0.270 3.697 3.960 0.011 0.000 0.256 189 G HA3 -0.270 3.697 3.960 0.011 0.000 0.256 189 G C -0.093 174.736 174.900 -0.117 0.000 0.977 189 G CA 0.132 45.067 45.100 -0.275 0.000 0.652 189 G HN 0.250 nan 8.290 nan 0.000 0.531 190 F N -1.458 118.589 119.950 0.161 0.000 2.461 190 F HA 0.745 5.279 4.527 0.012 0.000 0.332 190 F C 0.370 176.372 175.800 0.337 0.000 1.073 190 F CA -1.918 56.253 58.000 0.285 0.000 1.017 190 F CB 0.603 39.730 39.000 0.211 0.000 1.301 190 F HN -0.001 nan 8.300 nan 0.000 0.492 191 W N 1.377 123.112 121.300 0.725 0.000 2.085 191 W HA 0.443 5.110 4.660 0.012 0.000 0.392 191 W C 0.155 176.994 176.519 0.532 0.000 0.862 191 W CA -0.212 57.517 57.345 0.640 0.000 1.542 191 W CB 0.668 30.507 29.460 0.631 0.000 1.672 191 W HN 0.190 nan 8.180 nan 0.000 0.309 192 S N 3.674 119.700 115.700 0.544 0.000 2.480 192 S HA 0.727 5.203 4.470 0.011 0.000 0.286 192 S C -0.595 174.237 174.600 0.386 0.000 1.180 192 S CA -0.573 57.849 58.200 0.369 0.000 1.075 192 S CB 0.160 63.471 63.200 0.183 0.000 0.996 192 S HN 0.268 nan 8.310 nan 0.000 0.487 193 F N 2.153 122.210 119.950 0.178 0.000 2.650 193 F HA 0.673 5.206 4.527 0.010 0.000 0.320 193 F C -0.731 175.110 175.800 0.068 0.000 1.091 193 F CA -1.370 56.699 58.000 0.114 0.000 0.962 193 F CB 0.785 39.857 39.000 0.120 0.000 1.363 193 F HN 0.459 nan 8.300 nan 0.000 0.482 194 N N 0.069 118.842 118.700 0.121 0.000 2.370 194 N HA 0.672 5.419 4.740 0.011 0.000 0.303 194 N C -1.487 174.007 175.510 -0.027 0.000 1.103 194 N CA -1.140 51.891 53.050 -0.033 0.000 0.848 194 N CB 2.648 41.147 38.487 0.020 0.000 1.235 194 N HN 0.695 nan 8.380 nan 0.000 0.496 195 V N -1.251 118.531 119.914 -0.218 0.000 2.628 195 V HA 0.439 4.565 4.120 0.011 0.000 0.306 195 V C -0.139 175.823 176.094 -0.221 0.000 1.045 195 V CA -0.566 61.585 62.300 -0.249 0.000 0.905 195 V CB 2.042 33.626 31.823 -0.398 0.000 0.997 195 V HN 0.631 nan 8.190 nan 0.000 0.436 196 D N 2.189 122.507 120.400 -0.136 0.000 2.289 196 D HA 0.142 4.789 4.640 0.011 0.000 0.207 196 D C 0.831 177.080 176.300 -0.086 0.000 0.966 196 D CA 1.594 55.541 54.000 -0.088 0.000 0.868 196 D CB 0.821 41.587 40.800 -0.057 0.000 0.943 196 D HN 0.963 nan 8.370 nan 0.000 0.514 197 S N -0.958 114.675 115.700 -0.111 0.000 2.627 197 S HA 0.479 4.956 4.470 0.011 0.000 0.268 197 S C -1.376 173.195 174.600 -0.049 0.000 1.130 197 S CA -1.123 57.027 58.200 -0.083 0.000 0.819 197 S CB 1.343 64.465 63.200 -0.130 0.000 1.100 197 S HN 0.155 nan 8.310 nan 0.000 0.465 198 Y N -1.313 118.942 120.300 -0.075 0.000 2.588 198 Y HA 0.883 5.439 4.550 0.011 0.000 0.343 198 Y C -1.058 174.750 175.900 -0.153 0.000 1.065 198 Y CA -0.933 57.081 58.100 -0.143 0.000 1.038 198 Y CB 1.611 40.093 38.460 0.037 0.000 1.297 198 Y HN 0.697 nan 8.280 nan 0.000 0.467 199 T N 2.558 116.971 114.554 -0.234 0.000 2.890 199 T HA 0.717 5.074 4.350 0.011 0.000 0.295 199 T C -0.926 173.756 174.700 -0.030 0.000 0.993 199 T CA -0.457 61.534 62.100 -0.181 0.000 0.979 199 T CB 0.973 69.743 68.868 -0.164 0.000 0.967 199 T HN 0.942 nan 8.240 nan 0.000 0.441 200 A N 2.931 125.872 122.820 0.202 0.000 2.394 200 A HA 0.776 5.103 4.320 0.011 0.000 0.333 200 A C 1.195 178.899 177.584 0.201 0.000 1.397 200 A CA 0.134 52.421 52.037 0.418 0.000 0.884 200 A CB -0.547 18.820 19.000 0.612 0.000 1.147 200 A HN 1.337 nan 8.150 nan 0.000 0.505 201 G N 2.047 110.933 108.800 0.143 0.000 2.634 201 G HA2 -0.336 3.630 3.960 0.011 0.000 0.318 201 G HA3 -0.336 3.630 3.960 0.011 0.000 0.318 201 G C 1.293 176.190 174.900 -0.004 0.000 1.207 201 G CA 0.797 45.912 45.100 0.026 0.000 0.987 201 G HN 1.218 nan 8.290 nan 0.000 0.547 202 S N 1.590 117.273 115.700 -0.027 0.000 2.603 202 S HA 0.240 4.717 4.470 0.011 0.000 0.220 202 S C 0.823 175.407 174.600 -0.027 0.000 0.967 202 S CA 1.091 59.272 58.200 -0.031 0.000 0.920 202 S CB 0.101 63.278 63.200 -0.038 0.000 0.773 202 S HN 0.541 nan 8.310 nan 0.000 0.529 203 Q N 0.718 120.514 119.800 -0.007 0.000 2.353 203 Q HA 0.552 4.899 4.340 0.011 0.000 0.268 203 Q C -1.006 174.948 176.000 -0.076 0.000 1.045 203 Q CA -0.345 55.451 55.803 -0.013 0.000 0.811 203 Q CB 2.083 30.846 28.738 0.042 0.000 1.305 203 Q HN 0.082 nan 8.270 nan 0.000 0.447 204 S N -0.015 115.583 115.700 -0.170 0.000 2.607 204 S HA 0.931 5.408 4.470 0.011 0.000 0.303 204 S C -0.489 173.799 174.600 -0.521 0.000 1.086 204 S CA -0.670 57.299 58.200 -0.384 0.000 0.995 204 S CB 1.861 64.901 63.200 -0.267 0.000 1.084 204 S HN 0.760 nan 8.310 nan 0.000 0.507 205 G N 0.367 108.587 108.800 -0.967 0.000 2.721 205 G HA2 0.561 4.528 3.960 0.011 0.000 0.296 205 G HA3 0.561 4.528 3.960 0.011 0.000 0.296 205 G C -1.954 172.777 174.900 -0.282 0.000 1.383 205 G CA -0.744 44.035 45.100 -0.535 0.000 0.788 205 G HN 0.522 nan 8.290 nan 0.000 0.500 206 D N -0.279 120.162 120.400 0.068 0.000 2.357 206 D HA 0.455 5.102 4.640 0.011 0.000 0.242 206 D C 1.130 177.612 176.300 0.303 0.000 1.153 206 D CA 0.530 54.612 54.000 0.137 0.000 0.918 206 D CB 0.985 41.861 40.800 0.127 0.000 1.181 206 D HN 0.532 nan 8.370 nan 0.000 0.435 207 G N -0.685 108.207 108.800 0.153 0.000 2.653 207 G HA2 0.514 4.481 3.960 0.011 0.000 0.265 207 G HA3 0.514 4.481 3.960 0.011 0.000 0.265 207 G C -0.566 174.435 174.900 0.169 0.000 1.237 207 G CA -0.267 44.840 45.100 0.011 0.000 0.946 207 G HN 0.499 nan 8.290 nan 0.000 0.522 208 F N -2.565 117.442 119.950 0.095 0.000 3.194 208 F HA 0.661 5.194 4.527 0.010 0.000 0.327 208 F C -0.286 175.540 175.800 0.043 0.000 1.141 208 F CA -0.963 57.078 58.000 0.067 0.000 0.862 208 F CB 0.901 39.932 39.000 0.052 0.000 1.447 208 F HN 0.745 nan 8.300 nan 0.000 0.479 209 S N -0.206 115.686 115.700 0.320 0.000 2.648 209 S HA 1.013 5.490 4.470 0.011 0.000 0.305 209 S C -0.596 174.177 174.600 0.289 0.000 1.094 209 S CA -0.192 58.087 58.200 0.133 0.000 0.983 209 S CB 1.617 64.863 63.200 0.078 0.000 1.101 209 S HN 1.788 nan 8.310 nan 0.000 0.514 210 G N -0.043 108.782 108.800 0.043 0.000 2.649 210 G HA2 0.615 4.581 3.960 0.011 0.000 0.290 210 G HA3 0.615 4.581 3.960 0.011 0.000 0.290 210 G C -1.305 173.646 174.900 0.084 0.000 1.426 210 G CA -0.789 44.460 45.100 0.249 0.000 0.794 210 G HN 1.357 nan 8.290 nan 0.000 0.483 211 I N -1.857 118.924 120.570 0.353 0.000 2.530 211 I HA 0.847 5.023 4.170 0.011 0.000 0.297 211 I C 0.212 176.707 176.117 0.631 0.000 1.011 211 I CA -1.283 60.267 61.300 0.416 0.000 1.107 211 I CB 2.370 40.492 38.000 0.203 0.000 1.285 211 I HN 0.662 nan 8.210 nan 0.000 0.436 212 A N 3.844 127.119 122.820 0.758 0.000 2.350 212 A HA 0.408 4.735 4.320 0.011 0.000 0.293 212 A C -0.717 177.238 177.584 0.618 0.000 1.231 212 A CA -0.062 52.395 52.037 0.701 0.000 0.883 212 A CB -0.068 19.236 19.000 0.507 0.000 1.133 212 A HN 0.751 nan 8.150 nan 0.000 0.533 213 D N 2.486 123.187 120.400 0.503 0.000 2.473 213 D HA 0.260 4.906 4.640 0.011 0.000 0.253 213 D C 1.341 177.837 176.300 0.327 0.000 1.233 213 D CA 0.274 54.510 54.000 0.394 0.000 0.908 213 D CB 1.216 42.204 40.800 0.314 0.000 1.170 213 D HN 0.460 nan 8.370 nan 0.000 0.558 214 T N -0.116 114.614 114.554 0.294 0.000 2.962 214 T HA 0.006 4.363 4.350 0.011 0.000 0.270 214 T C 1.738 176.585 174.700 0.244 0.000 1.088 214 T CA 0.779 63.023 62.100 0.242 0.000 1.127 214 T CB -0.011 69.002 68.868 0.243 0.000 0.883 214 T HN 0.323 nan 8.240 nan 0.000 0.493 215 G N 0.515 109.459 108.800 0.240 0.000 2.920 215 G HA2 0.226 4.193 3.960 0.011 0.000 0.208 215 G HA3 0.226 4.193 3.960 0.011 0.000 0.208 215 G C 0.304 175.319 174.900 0.191 0.000 1.159 215 G CA -0.030 45.199 45.100 0.215 0.000 0.784 215 G HN 0.505 nan 8.290 nan 0.000 0.535 216 T N 0.165 114.835 114.554 0.193 0.000 2.797 216 T HA 0.361 4.717 4.350 0.011 0.000 0.279 216 T C 1.370 176.161 174.700 0.151 0.000 0.991 216 T CA -0.382 61.805 62.100 0.144 0.000 0.979 216 T CB 1.877 70.816 68.868 0.118 0.000 0.943 216 T HN -0.011 nan 8.240 nan 0.000 0.444 217 T N 3.249 117.868 114.554 0.109 0.000 2.777 217 T HA 0.080 4.436 4.350 0.011 0.000 0.266 217 T C 0.995 175.741 174.700 0.077 0.000 1.040 217 T CA 1.083 63.253 62.100 0.117 0.000 1.141 217 T CB -0.106 68.776 68.868 0.023 0.000 0.868 217 T HN 0.341 nan 8.240 nan 0.000 0.444 218 L N -0.081 121.137 121.223 -0.008 0.000 2.491 218 L HA 0.623 4.969 4.340 0.011 0.000 0.264 218 L C -0.567 176.289 176.870 -0.023 0.000 1.053 218 L CA -1.344 53.475 54.840 -0.035 0.000 0.858 218 L CB 0.481 42.463 42.059 -0.128 0.000 1.519 218 L HN 0.037 nan 8.230 nan 0.000 0.508 219 L N 1.657 122.828 121.223 -0.087 0.000 2.276 219 L HA 0.452 4.799 4.340 0.011 0.000 0.286 219 L C -0.966 175.731 176.870 -0.288 0.000 1.024 219 L CA 0.014 54.744 54.840 -0.184 0.000 0.826 219 L CB 0.496 42.433 42.059 -0.203 0.000 1.211 219 L HN 0.287 nan 8.230 nan 0.000 0.422 220 L N 6.745 127.782 121.223 -0.309 0.000 2.280 220 L HA 0.529 4.875 4.340 0.011 0.000 0.287 220 L C -0.454 176.157 176.870 -0.432 0.000 1.023 220 L CA -0.314 54.341 54.840 -0.308 0.000 0.819 220 L CB 1.106 43.025 42.059 -0.234 0.000 1.212 220 L HN 0.571 nan 8.230 nan 0.000 0.420 221 L N 1.111 122.073 121.223 -0.434 0.000 2.256 221 L HA 0.542 4.889 4.340 0.011 0.000 0.261 221 L C -0.355 176.260 176.870 -0.424 0.000 1.022 221 L CA -1.198 53.323 54.840 -0.531 0.000 0.828 221 L CB 1.518 43.206 42.059 -0.619 0.000 1.374 221 L HN 0.402 nan 8.230 nan 0.000 0.436 222 D N 0.487 120.598 120.400 -0.482 0.000 2.423 222 D HA -0.029 4.617 4.640 0.011 0.000 0.238 222 D C 0.495 176.660 176.300 -0.225 0.000 1.142 222 D CA 0.102 53.906 54.000 -0.326 0.000 0.884 222 D CB 0.875 41.478 40.800 -0.327 0.000 1.199 222 D HN 0.424 nan 8.370 nan 0.000 0.438 223 D N 0.321 120.638 120.400 -0.138 0.000 2.190 223 D HA -0.167 4.480 4.640 0.011 0.000 0.200 223 D C 1.936 178.210 176.300 -0.044 0.000 0.992 223 D CA 1.309 55.272 54.000 -0.061 0.000 0.854 223 D CB -0.123 40.659 40.800 -0.030 0.000 0.936 223 D HN 0.412 nan 8.370 nan 0.000 0.462 224 S N -0.015 115.648 115.700 -0.062 0.000 2.368 224 S HA -0.134 4.343 4.470 0.011 0.000 0.225 224 S C 2.265 176.847 174.600 -0.031 0.000 1.030 224 S CA 1.095 59.279 58.200 -0.026 0.000 0.999 224 S CB -0.728 62.465 63.200 -0.013 0.000 0.844 224 S HN 0.130 nan 8.310 nan 0.000 0.459 225 V N 1.786 121.626 119.914 -0.124 0.000 2.307 225 V HA -0.098 4.029 4.120 0.011 0.000 0.245 225 V C 2.686 178.707 176.094 -0.121 0.000 1.045 225 V CA 1.467 63.656 62.300 -0.185 0.000 1.024 225 V CB -0.880 30.662 31.823 -0.470 0.000 0.651 225 V HN 0.439 nan 8.190 nan 0.000 0.449 226 V N -0.023 119.809 119.914 -0.137 0.000 2.287 226 V HA -0.264 3.862 4.120 0.011 0.000 0.248 226 V C 2.612 178.695 176.094 -0.018 0.000 1.053 226 V CA 2.387 64.642 62.300 -0.074 0.000 1.027 226 V CB -0.809 31.009 31.823 -0.008 0.000 0.646 226 V HN 0.539 nan 8.190 nan 0.000 0.447 227 S N -0.818 114.887 115.700 0.008 0.000 2.359 227 S HA -0.341 4.135 4.470 0.011 0.000 0.224 227 S C 2.024 176.640 174.600 0.025 0.000 1.035 227 S CA 2.118 60.340 58.200 0.037 0.000 1.018 227 S CB -0.380 62.859 63.200 0.066 0.000 0.876 227 S HN 0.703 nan 8.310 nan 0.000 0.448 228 Q N -0.581 119.241 119.800 0.036 0.000 2.061 228 Q HA -0.219 4.127 4.340 0.011 0.000 0.204 228 Q C 1.997 178.005 176.000 0.014 0.000 0.984 228 Q CA 1.709 57.544 55.803 0.053 0.000 0.846 228 Q CB -0.280 28.530 28.738 0.119 0.000 0.902 228 Q HN 0.670 nan 8.270 nan 0.000 0.421 229 Y N -0.228 119.988 120.300 -0.140 0.000 2.114 229 Y HA -0.269 4.286 4.550 0.009 0.000 0.284 229 Y C 1.579 177.252 175.900 -0.378 0.000 1.143 229 Y CA 2.037 59.965 58.100 -0.286 0.000 1.135 229 Y CB -0.495 37.642 38.460 -0.539 0.000 0.980 229 Y HN 0.203 nan 8.280 nan 0.000 0.499 230 Y N -0.171 120.034 120.300 -0.157 0.000 2.497 230 Y HA -0.161 4.394 4.550 0.009 0.000 0.292 230 Y C 2.776 178.573 175.900 -0.171 0.000 1.137 230 Y CA 0.920 58.867 58.100 -0.255 0.000 1.285 230 Y CB -0.476 37.689 38.460 -0.491 0.000 0.991 230 Y HN 0.263 nan 8.280 nan 0.000 0.556 231 S N -0.204 115.480 115.700 -0.026 0.000 2.474 231 S HA -0.200 4.277 4.470 0.011 0.000 0.235 231 S C 1.337 175.901 174.600 -0.060 0.000 0.997 231 S CA 1.001 59.198 58.200 -0.005 0.000 0.949 231 S CB -0.274 62.928 63.200 0.003 0.000 0.766 231 S HN 0.578 nan 8.310 nan 0.000 0.517 232 Q N 0.388 120.091 119.800 -0.162 0.000 2.247 232 Q HA 0.321 4.667 4.340 0.011 0.000 0.204 232 Q C -0.806 175.070 176.000 -0.206 0.000 0.872 232 Q CA -0.106 55.584 55.803 -0.189 0.000 0.951 232 Q CB 0.916 29.494 28.738 -0.266 0.000 1.099 232 Q HN 0.387 nan 8.270 nan 0.000 0.501 233 V N 1.044 120.859 119.914 -0.165 0.000 2.334 233 V HA 0.166 4.293 4.120 0.011 0.000 0.281 233 V C 0.087 176.178 176.094 -0.004 0.000 1.016 233 V CA -0.608 61.617 62.300 -0.125 0.000 0.832 233 V CB 1.566 33.318 31.823 -0.118 0.000 0.999 233 V HN 0.050 nan 8.190 nan 0.000 0.439 234 S N 3.945 119.637 115.700 -0.013 0.000 2.525 234 S HA 0.376 4.853 4.470 0.011 0.000 0.285 234 S C 1.376 176.025 174.600 0.082 0.000 1.283 234 S CA 0.948 59.166 58.200 0.030 0.000 1.072 234 S CB 0.123 63.333 63.200 0.017 0.000 0.867 234 S HN 1.731 nan 8.310 nan 0.000 0.492 235 G N 3.004 111.858 108.800 0.089 0.000 2.155 235 G HA2 -0.211 3.755 3.960 0.011 0.000 0.257 235 G HA3 -0.211 3.755 3.960 0.011 0.000 0.257 235 G C 0.270 175.265 174.900 0.159 0.000 0.983 235 G CA 0.169 45.334 45.100 0.108 0.000 0.676 235 G HN 1.357 nan 8.290 nan 0.000 0.528 236 A N -0.063 122.885 122.820 0.213 0.000 2.511 236 A HA 0.581 4.908 4.320 0.011 0.000 0.242 236 A C 0.580 178.307 177.584 0.238 0.000 1.069 236 A CA 1.244 53.464 52.037 0.305 0.000 0.763 236 A CB 0.189 19.429 19.000 0.401 0.000 1.001 236 A HN 1.500 nan 8.150 nan 0.000 0.498 237 Q N 1.821 121.713 119.800 0.154 0.000 2.418 237 Q HA 0.461 4.807 4.340 0.011 0.000 0.282 237 Q C -1.315 174.551 176.000 -0.222 0.000 1.044 237 Q CA -0.938 54.862 55.803 -0.005 0.000 0.813 237 Q CB 1.109 29.836 28.738 -0.018 0.000 1.428 237 Q HN 0.722 nan 8.270 nan 0.000 0.402 238 Q N 1.045 120.588 119.800 -0.428 0.000 2.314 238 Q HA 0.215 4.561 4.340 0.011 0.000 0.258 238 Q C -1.113 174.720 176.000 -0.279 0.000 0.954 238 Q CA 0.106 55.580 55.803 -0.548 0.000 0.890 238 Q CB 0.891 29.267 28.738 -0.603 0.000 1.210 238 Q HN 0.524 nan 8.270 nan 0.000 0.410 239 D N 0.683 120.940 120.400 -0.237 0.000 2.402 239 D HA 0.077 4.723 4.640 0.011 0.000 0.252 239 D C 0.561 176.780 176.300 -0.134 0.000 1.294 239 D CA -0.400 53.509 54.000 -0.151 0.000 0.948 239 D CB 1.081 41.807 40.800 -0.123 0.000 1.202 239 D HN 0.471 nan 8.370 nan 0.000 0.561 240 S N 3.357 118.987 115.700 -0.117 0.000 2.419 240 S HA -0.173 4.304 4.470 0.011 0.000 0.233 240 S C 1.388 175.943 174.600 -0.075 0.000 1.016 240 S CA 0.609 58.752 58.200 -0.096 0.000 0.974 240 S CB -0.125 63.026 63.200 -0.081 0.000 0.786 240 S HN 0.455 nan 8.310 nan 0.000 0.492 241 N N 2.645 121.305 118.700 -0.068 0.000 2.188 241 N HA 0.054 4.801 4.740 0.011 0.000 0.184 241 N C 1.875 177.354 175.510 -0.052 0.000 1.018 241 N CA 1.511 54.529 53.050 -0.052 0.000 0.858 241 N CB -0.691 37.769 38.487 -0.046 0.000 0.989 241 N HN 0.648 nan 8.380 nan 0.000 0.426 242 A N -0.308 122.472 122.820 -0.067 0.000 1.975 242 A HA 0.378 4.705 4.320 0.011 0.000 0.215 242 A C 1.584 179.126 177.584 -0.070 0.000 1.170 242 A CA 1.390 53.389 52.037 -0.063 0.000 0.656 242 A CB -0.122 18.829 19.000 -0.081 0.000 0.821 242 A HN 0.361 nan 8.150 nan 0.000 0.449 243 G N -3.432 105.315 108.800 -0.087 0.000 2.175 243 G HA2 0.399 4.366 3.960 0.011 0.000 0.182 243 G HA3 0.399 4.366 3.960 0.011 0.000 0.182 243 G C 0.866 175.703 174.900 -0.104 0.000 1.003 243 G CA 0.373 45.420 45.100 -0.089 0.000 0.666 243 G HN 2.074 nan 8.290 nan 0.000 0.506 244 G N -1.392 107.326 108.800 -0.136 0.000 2.398 244 G HA2 0.465 4.431 3.960 0.011 0.000 0.251 244 G HA3 0.465 4.431 3.960 0.011 0.000 0.251 244 G C -0.851 173.905 174.900 -0.240 0.000 1.277 244 G CA -0.266 44.736 45.100 -0.164 0.000 0.927 244 G HN 0.744 nan 8.290 nan 0.000 0.477 245 Y N 0.630 120.771 120.300 -0.266 0.000 2.526 245 Y HA 0.403 4.959 4.550 0.009 0.000 0.330 245 Y C 1.249 176.969 175.900 -0.301 0.000 1.156 245 Y CA 0.721 58.587 58.100 -0.389 0.000 1.419 245 Y CB 1.062 38.914 38.460 -1.013 0.000 1.250 245 Y HN 0.632 nan 8.280 nan 0.000 0.540 246 V N 2.059 121.905 119.914 -0.113 0.000 3.074 246 V HA 0.905 5.032 4.120 0.011 0.000 0.314 246 V C -0.934 175.085 176.094 -0.125 0.000 1.117 246 V CA -1.375 60.748 62.300 -0.296 0.000 1.014 246 V CB 2.185 33.861 31.823 -0.246 0.000 1.057 246 V HN 0.651 nan 8.190 nan 0.000 0.438 247 F N -1.356 118.636 119.950 0.071 0.000 2.773 247 F HA 0.589 5.119 4.527 0.005 0.000 0.314 247 F C -0.659 175.182 175.800 0.069 0.000 1.160 247 F CA -0.998 57.051 58.000 0.082 0.000 0.920 247 F CB 0.990 40.067 39.000 0.128 0.000 1.323 247 F HN 0.686 nan 8.300 nan 0.000 0.457 248 D N 0.927 121.528 120.400 0.335 0.000 2.450 248 D HA 0.035 4.682 4.640 0.011 0.000 0.247 248 D C 0.962 177.453 176.300 0.319 0.000 1.162 248 D CA 0.162 54.292 54.000 0.217 0.000 0.879 248 D CB 1.514 42.411 40.800 0.161 0.000 1.163 248 D HN 0.732 nan 8.370 nan 0.000 0.472 249 c N 2.566 121.279 118.600 0.187 0.000 2.409 249 c HA -0.104 4.473 4.570 0.011 0.000 0.284 249 c C 2.614 176.823 174.090 0.198 0.000 1.354 249 c CA 0.429 56.880 56.329 0.202 0.000 1.787 249 c CB -0.904 41.666 42.510 0.101 0.000 1.900 249 c HN 0.580 nan 8.230 nan 0.000 0.520 250 S N -0.345 115.445 115.700 0.151 0.000 2.562 250 S HA -0.018 4.458 4.470 0.011 0.000 0.221 250 S C 0.842 175.495 174.600 0.089 0.000 0.975 250 S CA 0.260 58.523 58.200 0.104 0.000 0.918 250 S CB -0.185 63.059 63.200 0.075 0.000 0.772 250 S HN 0.688 nan 8.310 nan 0.000 0.531 251 T N 3.923 118.546 114.554 0.115 0.000 2.946 251 T HA 0.042 4.399 4.350 0.011 0.000 0.311 251 T C 0.228 174.919 174.700 -0.015 0.000 1.063 251 T CA 0.053 62.176 62.100 0.037 0.000 1.139 251 T CB 0.131 68.999 68.868 0.000 0.000 0.994 251 T HN 0.143 nan 8.240 nan 0.000 0.547 252 N N 3.173 121.850 118.700 -0.039 0.000 2.408 252 N HA 0.286 5.033 4.740 0.011 0.000 0.257 252 N C -0.478 174.975 175.510 -0.096 0.000 1.064 252 N CA -0.150 52.874 53.050 -0.043 0.000 0.952 252 N CB 0.488 38.956 38.487 -0.031 0.000 1.093 252 N HN 0.472 nan 8.380 nan 0.000 0.490 253 L N 3.661 124.831 121.223 -0.088 0.000 2.325 253 L HA 0.513 4.860 4.340 0.011 0.000 0.279 253 L C -1.820 175.022 176.870 -0.047 0.000 1.054 253 L CA -1.834 52.933 54.840 -0.123 0.000 0.804 253 L CB 1.078 43.089 42.059 -0.081 0.000 1.200 253 L HN 0.233 nan 8.230 nan 0.000 0.436 254 P HA 0.135 nan 4.420 nan 0.000 0.272 254 P C -1.170 176.232 177.300 0.170 0.000 1.230 254 P CA -0.455 62.631 63.100 -0.023 0.000 0.788 254 P CB 0.539 32.149 31.700 -0.150 0.000 0.949 255 D N 0.016 120.505 120.400 0.147 0.000 2.354 255 D HA 0.334 4.981 4.640 0.011 0.000 0.247 255 D C -0.745 175.735 176.300 0.300 0.000 1.138 255 D CA 0.287 54.399 54.000 0.186 0.000 0.958 255 D CB 0.376 41.231 40.800 0.093 0.000 1.144 255 D HN 0.229 nan 8.370 nan 0.000 0.458 256 F N 0.672 120.691 119.950 0.116 0.000 2.539 256 F HA 0.367 4.900 4.527 0.010 0.000 0.318 256 F C -0.539 175.339 175.800 0.131 0.000 1.135 256 F CA -0.477 57.596 58.000 0.122 0.000 0.915 256 F CB 1.293 40.300 39.000 0.011 0.000 1.176 256 F HN 0.251 nan 8.300 nan 0.000 0.440 257 S N 5.208 120.537 115.700 -0.618 0.000 2.627 257 S HA 0.923 5.400 4.470 0.011 0.000 0.283 257 S C -1.247 173.096 174.600 -0.429 0.000 1.127 257 S CA -0.347 57.652 58.200 -0.335 0.000 0.863 257 S CB 1.624 64.705 63.200 -0.198 0.000 1.121 257 S HN 1.250 nan 8.310 nan 0.000 0.479 258 V N -1.107 118.694 119.914 -0.188 0.000 2.962 258 V HA 0.888 5.015 4.120 0.011 0.000 0.313 258 V C -0.270 175.714 176.094 -0.183 0.000 1.099 258 V CA -0.653 61.569 62.300 -0.129 0.000 0.971 258 V CB 1.403 33.231 31.823 0.008 0.000 1.028 258 V HN 1.060 nan 8.190 nan 0.000 0.430 259 S N 3.349 118.949 115.700 -0.167 0.000 2.422 259 S HA 0.736 5.212 4.470 0.011 0.000 0.308 259 S C -0.632 173.891 174.600 -0.128 0.000 1.097 259 S CA -0.561 57.541 58.200 -0.163 0.000 1.099 259 S CB 0.025 63.147 63.200 -0.130 0.000 0.976 259 S HN 0.672 nan 8.310 nan 0.000 0.471 260 I N 4.327 124.830 120.570 -0.112 0.000 2.390 260 I HA 0.277 4.454 4.170 0.011 0.000 0.283 260 I C 0.448 176.582 176.117 0.028 0.000 1.016 260 I CA -0.489 60.778 61.300 -0.056 0.000 1.151 260 I CB 1.452 39.347 38.000 -0.174 0.000 1.293 260 I HN 0.733 nan 8.210 nan 0.000 0.458 261 S N 4.728 120.447 115.700 0.032 0.000 3.549 261 S HA -0.222 4.254 4.470 0.011 0.000 0.366 261 S C 1.304 175.939 174.600 0.059 0.000 1.012 261 S CA 0.911 59.143 58.200 0.053 0.000 1.141 261 S CB -1.093 62.154 63.200 0.078 0.000 0.910 261 S HN 1.307 nan 8.310 nan 0.000 0.471 262 G N -0.408 108.413 108.800 0.034 0.000 2.205 262 G HA2 -0.366 3.600 3.960 0.011 0.000 0.261 262 G HA3 -0.366 3.600 3.960 0.011 0.000 0.261 262 G C -0.117 174.822 174.900 0.066 0.000 0.980 262 G CA 0.512 45.633 45.100 0.035 0.000 0.632 262 G HN 1.110 nan 8.290 nan 0.000 0.533 263 Y N 1.960 122.225 120.300 -0.059 0.000 2.320 263 Y HA 0.606 5.162 4.550 0.011 0.000 0.334 263 Y C 0.122 175.966 175.900 -0.094 0.000 1.055 263 Y CA -0.230 57.827 58.100 -0.071 0.000 1.143 263 Y CB 1.542 39.953 38.460 -0.081 0.000 1.193 263 Y HN 0.046 nan 8.280 nan 0.000 0.477 264 T N 6.542 120.648 114.554 -0.746 0.000 2.738 264 T HA 0.537 4.893 4.350 0.011 0.000 0.298 264 T C -0.406 173.670 174.700 -1.039 0.000 0.962 264 T CA -0.440 61.268 62.100 -0.653 0.000 0.972 264 T CB 0.359 69.019 68.868 -0.346 0.000 0.928 264 T HN 0.751 nan 8.240 nan 0.000 0.474 265 A N 3.876 126.250 122.820 -0.743 0.000 2.269 265 A HA 0.605 4.932 4.320 0.011 0.000 0.302 265 A C 0.474 177.969 177.584 -0.148 0.000 1.266 265 A CA -0.541 51.227 52.037 -0.448 0.000 0.894 265 A CB 0.200 19.146 19.000 -0.090 0.000 1.147 265 A HN 0.681 nan 8.150 nan 0.000 0.537 266 T N 2.232 116.713 114.554 -0.121 0.000 2.797 266 T HA 0.477 4.834 4.350 0.011 0.000 0.279 266 T C -0.351 174.370 174.700 0.036 0.000 0.991 266 T CA -0.315 61.770 62.100 -0.025 0.000 0.979 266 T CB 1.353 70.192 68.868 -0.050 0.000 0.943 266 T HN 0.360 nan 8.240 nan 0.000 0.444 267 V N 6.567 126.567 119.914 0.143 0.000 2.347 267 V HA 0.334 4.461 4.120 0.011 0.000 0.280 267 V C -2.109 174.062 176.094 0.128 0.000 1.021 267 V CA -2.170 60.219 62.300 0.149 0.000 0.847 267 V CB 0.982 32.977 31.823 0.285 0.000 0.990 267 V HN 0.700 nan 8.190 nan 0.000 0.444 268 P HA 0.119 nan 4.420 nan 0.000 0.269 268 P C 1.151 178.501 177.300 0.083 0.000 1.209 268 P CA 0.093 63.234 63.100 0.068 0.000 0.776 268 P CB 0.911 32.636 31.700 0.042 0.000 0.876 269 G N 1.735 110.586 108.800 0.085 0.000 2.462 269 G HA2 -0.276 3.691 3.960 0.011 0.000 0.220 269 G HA3 -0.276 3.691 3.960 0.011 0.000 0.220 269 G C 1.529 176.470 174.900 0.069 0.000 1.121 269 G CA 1.051 46.207 45.100 0.094 0.000 0.758 269 G HN 0.597 nan 8.290 nan 0.000 0.559 270 S N 0.362 116.090 115.700 0.048 0.000 2.399 270 S HA 0.039 4.516 4.470 0.011 0.000 0.231 270 S C 2.200 176.805 174.600 0.008 0.000 1.022 270 S CA 0.808 59.028 58.200 0.033 0.000 0.983 270 S CB -0.299 62.915 63.200 0.024 0.000 0.803 270 S HN 0.287 nan 8.310 nan 0.000 0.480 271 L N 0.512 121.741 121.223 0.010 0.000 2.395 271 L HA 0.232 4.579 4.340 0.011 0.000 0.218 271 L C 1.938 178.839 176.870 0.052 0.000 1.130 271 L CA 0.633 55.465 54.840 -0.013 0.000 0.826 271 L CB -0.351 41.717 42.059 0.014 0.000 0.941 271 L HN 0.363 nan 8.230 nan 0.000 0.451 272 I N -0.673 119.950 120.570 0.090 0.000 3.251 272 I HA -0.100 4.077 4.170 0.011 0.000 0.277 272 I C 0.915 177.187 176.117 0.258 0.000 1.268 272 I CA 0.187 61.564 61.300 0.129 0.000 1.449 272 I CB -0.254 37.782 38.000 0.061 0.000 1.083 272 I HN 0.196 nan 8.210 nan 0.000 0.464 273 N N 0.957 119.797 118.700 0.232 0.000 2.439 273 N HA -0.073 4.673 4.740 0.011 0.000 0.243 273 N C 0.592 176.243 175.510 0.234 0.000 1.088 273 N CA -0.022 53.237 53.050 0.348 0.000 0.940 273 N CB 0.458 39.111 38.487 0.278 0.000 1.180 273 N HN 0.145 nan 8.380 nan 0.000 0.505 274 Y N 4.362 124.750 120.300 0.148 0.000 2.200 274 Y HA 0.113 4.674 4.550 0.019 0.000 0.290 274 Y C 1.128 177.071 175.900 0.072 0.000 1.137 274 Y CA 1.796 59.946 58.100 0.084 0.000 1.163 274 Y CB -0.153 38.354 38.460 0.078 0.000 0.988 274 Y HN 0.580 nan 8.280 nan 0.000 0.518 275 G N -1.624 107.154 108.800 -0.036 0.000 2.362 275 G HA2 0.088 4.055 3.960 0.011 0.000 0.288 275 G HA3 0.088 4.055 3.960 0.011 0.000 0.288 275 G C -3.031 171.849 174.900 -0.033 0.000 1.305 275 G CA -0.918 44.105 45.100 -0.129 0.000 0.910 275 G HN -0.114 nan 8.290 nan 0.000 0.518 276 P HA 0.137 nan 4.420 nan 0.000 0.261 276 P C 1.246 178.546 177.300 -0.001 0.000 1.183 276 P CA 0.853 63.937 63.100 -0.027 0.000 0.761 276 P CB 1.023 32.707 31.700 -0.027 0.000 0.785 277 S N 3.095 118.778 115.700 -0.029 0.000 2.442 277 S HA -0.054 4.423 4.470 0.011 0.000 0.236 277 S C 1.570 176.168 174.600 -0.003 0.000 1.007 277 S CA 0.780 58.967 58.200 -0.022 0.000 0.965 277 S CB -1.301 61.849 63.200 -0.083 0.000 0.773 277 S HN 0.751 nan 8.310 nan 0.000 0.504 278 G N 0.682 109.476 108.800 -0.009 0.000 2.198 278 G HA2 -0.200 3.767 3.960 0.011 0.000 0.257 278 G HA3 -0.200 3.767 3.960 0.011 0.000 0.257 278 G C -0.306 174.585 174.900 -0.015 0.000 1.042 278 G CA 0.227 45.325 45.100 -0.005 0.000 0.791 278 G HN 0.766 nan 8.290 nan 0.000 0.502 279 D N -1.013 119.372 120.400 -0.025 0.000 2.445 279 D HA 0.589 5.236 4.640 0.011 0.000 0.236 279 D C 0.946 177.227 176.300 -0.033 0.000 1.315 279 D CA 1.559 55.540 54.000 -0.030 0.000 0.924 279 D CB 0.088 40.864 40.800 -0.040 0.000 1.447 279 D HN 1.445 nan 8.370 nan 0.000 0.532 280 G N 1.537 110.323 108.800 -0.024 0.000 2.498 280 G HA2 -0.233 3.733 3.960 0.011 0.000 0.251 280 G HA3 -0.233 3.733 3.960 0.011 0.000 0.251 280 G C 0.604 175.493 174.900 -0.019 0.000 1.170 280 G CA 0.082 45.170 45.100 -0.020 0.000 0.944 280 G HN 0.506 nan 8.290 nan 0.000 0.567 281 S N 1.172 116.862 115.700 -0.017 0.000 2.575 281 S HA 0.486 4.962 4.470 0.011 0.000 0.237 281 S C 0.875 175.465 174.600 -0.017 0.000 0.975 281 S CA 1.116 59.309 58.200 -0.011 0.000 0.960 281 S CB -0.294 62.906 63.200 -0.000 0.000 0.822 281 S HN 1.280 nan 8.310 nan 0.000 0.472 282 T N -1.636 112.891 114.554 -0.045 0.000 2.937 282 T HA 0.657 5.014 4.350 0.011 0.000 0.283 282 T C -0.070 174.547 174.700 -0.139 0.000 1.012 282 T CA -0.706 61.339 62.100 -0.090 0.000 0.997 282 T CB 1.194 69.991 68.868 -0.118 0.000 1.136 282 T HN 0.046 nan 8.240 nan 0.000 0.551 283 c N 0.904 119.332 118.600 -0.287 0.000 2.529 283 c HA 0.745 5.322 4.570 0.011 0.000 0.329 283 c C -0.131 173.627 174.090 -0.554 0.000 1.194 283 c CA -0.833 55.310 56.329 -0.310 0.000 1.779 283 c CB 1.034 43.418 42.510 -0.209 0.000 2.322 283 c HN 0.960 nan 8.230 nan 0.000 0.500 284 L N 2.581 123.670 121.223 -0.223 0.000 2.326 284 L HA 0.645 4.992 4.340 0.011 0.000 0.278 284 L C 0.655 177.545 176.870 0.034 0.000 1.092 284 L CA 0.575 55.334 54.840 -0.135 0.000 0.810 284 L CB 0.797 42.901 42.059 0.074 0.000 1.153 284 L HN 0.833 nan 8.230 nan 0.000 0.439 285 G N 2.612 111.513 108.800 0.168 0.000 2.467 285 G HA2 0.380 4.347 3.960 0.011 0.000 0.257 285 G HA3 0.380 4.347 3.960 0.011 0.000 0.257 285 G C 0.742 175.833 174.900 0.319 0.000 1.227 285 G CA -0.065 45.403 45.100 0.613 0.000 0.835 285 G HN 0.992 nan 8.290 nan 0.000 0.556 286 G N 0.396 109.368 108.800 0.286 0.000 2.650 286 G HA2 0.090 4.057 3.960 0.011 0.000 0.214 286 G HA3 0.090 4.057 3.960 0.011 0.000 0.214 286 G C 0.632 175.523 174.900 -0.015 0.000 1.136 286 G CA -0.016 45.155 45.100 0.117 0.000 0.789 286 G HN 0.521 nan 8.290 nan 0.000 0.536 287 I N 0.955 121.511 120.570 -0.024 0.000 2.336 287 I HA 0.374 4.550 4.170 0.011 0.000 0.292 287 I C -0.544 175.601 176.117 0.048 0.000 0.991 287 I CA -0.518 60.673 61.300 -0.182 0.000 1.227 287 I CB 1.645 39.288 38.000 -0.594 0.000 1.366 287 I HN 0.015 nan 8.210 nan 0.000 0.466 288 Q N 3.340 123.109 119.800 -0.052 0.000 2.626 288 Q HA 0.345 4.691 4.340 0.011 0.000 0.300 288 Q C -0.737 175.225 176.000 -0.064 0.000 0.988 288 Q CA -0.786 55.033 55.803 0.025 0.000 0.761 288 Q CB 1.997 30.733 28.738 -0.003 0.000 1.494 288 Q HN 0.595 nan 8.270 nan 0.000 0.439 289 S N 0.862 116.550 115.700 -0.021 0.000 2.572 289 S HA 0.034 4.511 4.470 0.011 0.000 0.279 289 S C 0.755 175.271 174.600 -0.140 0.000 1.341 289 S CA -0.001 58.150 58.200 -0.082 0.000 1.043 289 S CB 0.189 63.370 63.200 -0.032 0.000 0.887 289 S HN 0.637 nan 8.310 nan 0.000 0.516 290 N N 1.844 120.426 118.700 -0.197 0.000 2.322 290 N HA 0.046 4.793 4.740 0.011 0.000 0.194 290 N C 0.131 175.518 175.510 -0.204 0.000 1.126 290 N CA 0.375 53.279 53.050 -0.243 0.000 0.845 290 N CB -0.367 37.909 38.487 -0.351 0.000 0.976 290 N HN 0.555 nan 8.380 nan 0.000 0.475 291 S N -1.358 114.255 115.700 -0.144 0.000 3.561 291 S HA -0.095 4.382 4.470 0.011 0.000 0.318 291 S C 1.078 175.612 174.600 -0.109 0.000 1.181 291 S CA 0.913 59.048 58.200 -0.108 0.000 0.916 291 S CB -2.018 61.129 63.200 -0.090 0.000 0.966 291 S HN 1.264 nan 8.310 nan 0.000 0.550 292 G N 0.568 109.289 108.800 -0.132 0.000 2.143 292 G HA2 -0.367 3.599 3.960 0.011 0.000 0.248 292 G HA3 -0.367 3.599 3.960 0.011 0.000 0.248 292 G C 0.560 175.384 174.900 -0.126 0.000 0.991 292 G CA 0.503 45.536 45.100 -0.112 0.000 0.689 292 G HN 1.426 nan 8.290 nan 0.000 0.522 293 I N -2.560 117.887 120.570 -0.204 0.000 3.083 293 I HA 0.386 4.563 4.170 0.011 0.000 0.273 293 I C 1.928 177.934 176.117 -0.186 0.000 1.297 293 I CA 1.031 62.193 61.300 -0.230 0.000 1.452 293 I CB -0.176 37.587 38.000 -0.396 0.000 1.078 293 I HN 1.215 nan 8.210 nan 0.000 0.484 294 G N 1.634 110.339 108.800 -0.157 0.000 2.175 294 G HA2 -0.277 3.690 3.960 0.011 0.000 0.244 294 G HA3 -0.277 3.690 3.960 0.011 0.000 0.244 294 G C 0.068 175.041 174.900 0.122 0.000 0.982 294 G CA 0.250 45.357 45.100 0.011 0.000 0.641 294 G HN 0.764 nan 8.290 nan 0.000 0.527 295 F N -0.632 119.286 119.950 -0.055 0.000 2.668 295 F HA 0.852 5.386 4.527 0.011 0.000 0.309 295 F C -0.268 175.452 175.800 -0.133 0.000 1.117 295 F CA -1.028 56.946 58.000 -0.043 0.000 0.951 295 F CB 0.852 39.858 39.000 0.010 0.000 1.323 295 F HN 0.068 nan 8.300 nan 0.000 0.451 296 S N 1.372 117.081 115.700 0.014 0.000 2.654 296 S HA 0.716 5.193 4.470 0.011 0.000 0.283 296 S C -0.538 173.956 174.600 -0.177 0.000 1.180 296 S CA -0.686 57.342 58.200 -0.286 0.000 1.021 296 S CB 1.269 64.169 63.200 -0.500 0.000 1.018 296 S HN 0.532 nan 8.310 nan 0.000 0.532 297 I N 2.262 122.640 120.570 -0.321 0.000 2.382 297 I HA 0.290 4.467 4.170 0.011 0.000 0.285 297 I C -1.192 174.812 176.117 -0.189 0.000 1.007 297 I CA -0.317 60.922 61.300 -0.101 0.000 1.142 297 I CB 0.757 38.721 38.000 -0.060 0.000 1.289 297 I HN 0.515 nan 8.210 nan 0.000 0.453 298 F N 5.132 125.130 119.950 0.081 0.000 2.515 298 F HA 0.335 4.868 4.527 0.010 0.000 0.353 298 F C 1.326 177.270 175.800 0.240 0.000 1.213 298 F CA -0.196 57.852 58.000 0.080 0.000 1.194 298 F CB 0.373 39.368 39.000 -0.007 0.000 1.488 298 F HN 0.479 nan 8.300 nan 0.000 0.619 299 G N 1.209 110.177 108.800 0.279 0.000 2.508 299 G HA2 0.011 3.977 3.960 0.011 0.000 0.278 299 G HA3 0.011 3.977 3.960 0.011 0.000 0.278 299 G C 0.703 175.792 174.900 0.315 0.000 1.389 299 G CA -0.449 44.809 45.100 0.263 0.000 1.050 299 G HN 0.393 nan 8.290 nan 0.000 0.522 300 D N -0.549 120.006 120.400 0.258 0.000 2.190 300 D HA -0.150 4.497 4.640 0.011 0.000 0.200 300 D C 2.492 178.939 176.300 0.245 0.000 0.992 300 D CA 0.568 54.713 54.000 0.242 0.000 0.854 300 D CB 0.004 41.005 40.800 0.334 0.000 0.936 300 D HN 0.140 nan 8.370 nan 0.000 0.462 301 I N 0.332 121.048 120.570 0.243 0.000 2.208 301 I HA -0.250 3.926 4.170 0.011 0.000 0.245 301 I C 2.260 178.519 176.117 0.237 0.000 1.097 301 I CA 0.908 62.336 61.300 0.214 0.000 1.363 301 I CB -0.892 37.200 38.000 0.153 0.000 1.051 301 I HN -0.023 nan 8.210 nan 0.000 0.413 302 F N 1.623 121.674 119.950 0.169 0.000 2.128 302 F HA -0.119 4.415 4.527 0.011 0.000 0.295 302 F C 2.345 178.264 175.800 0.197 0.000 1.100 302 F CA 1.361 59.499 58.000 0.231 0.000 1.260 302 F CB -0.381 38.858 39.000 0.397 0.000 1.009 302 F HN -0.109 nan 8.300 nan 0.000 0.476 303 L N 0.302 121.650 121.223 0.208 0.000 2.131 303 L HA -0.224 4.123 4.340 0.011 0.000 0.210 303 L C 2.252 179.079 176.870 -0.071 0.000 1.092 303 L CA 1.371 56.231 54.840 0.033 0.000 0.759 303 L CB -0.763 41.380 42.059 0.141 0.000 0.903 303 L HN 0.074 nan 8.230 nan 0.000 0.435 304 K N -0.094 120.301 120.400 -0.009 0.000 2.442 304 K HA -0.112 4.215 4.320 0.011 0.000 0.198 304 K C 2.116 178.701 176.600 -0.026 0.000 1.044 304 K CA 1.388 57.679 56.287 0.008 0.000 0.948 304 K CB -0.034 32.525 32.500 0.097 0.000 0.762 304 K HN 0.404 nan 8.250 nan 0.000 0.472 305 S N -0.569 115.070 115.700 -0.102 0.000 2.517 305 S HA 0.083 4.559 4.470 0.011 0.000 0.214 305 S C 0.550 175.080 174.600 -0.115 0.000 0.991 305 S CA -0.296 57.841 58.200 -0.105 0.000 0.906 305 S CB 0.338 63.454 63.200 -0.138 0.000 0.789 305 S HN -0.005 nan 8.310 nan 0.000 0.513 306 Q N -0.012 119.694 119.800 -0.157 0.000 2.458 306 Q HA 0.413 4.759 4.340 0.011 0.000 0.282 306 Q C -1.814 174.167 176.000 -0.031 0.000 1.106 306 Q CA -0.742 55.013 55.803 -0.080 0.000 0.814 306 Q CB 1.664 30.322 28.738 -0.134 0.000 1.425 306 Q HN 0.499 nan 8.270 nan 0.000 0.437 307 Y N 0.324 120.526 120.300 -0.163 0.000 2.328 307 Y HA 0.515 5.071 4.550 0.010 0.000 0.337 307 Y C -1.029 174.651 175.900 -0.367 0.000 1.008 307 Y CA -0.591 57.382 58.100 -0.211 0.000 1.129 307 Y CB 1.029 39.401 38.460 -0.147 0.000 1.185 307 Y HN 0.284 nan 8.280 nan 0.000 0.476 308 V N 7.273 126.712 119.914 -0.792 0.000 2.540 308 V HA 0.390 4.517 4.120 0.011 0.000 0.302 308 V C -0.788 174.663 176.094 -1.073 0.000 1.035 308 V CA -0.962 60.776 62.300 -0.937 0.000 0.873 308 V CB 1.566 32.925 31.823 -0.774 0.000 0.992 308 V HN 0.599 nan 8.190 nan 0.000 0.428 309 V N 5.140 124.382 119.914 -1.119 0.000 2.394 309 V HA 0.475 4.601 4.120 0.011 0.000 0.282 309 V C -0.709 174.775 176.094 -1.016 0.000 1.031 309 V CA -0.347 61.431 62.300 -0.871 0.000 0.881 309 V CB 1.368 32.841 31.823 -0.583 0.000 0.982 309 V HN 0.682 nan 8.190 nan 0.000 0.451 310 F N 3.100 122.353 119.950 -1.162 0.000 2.308 310 F HA 0.422 4.955 4.527 0.010 0.000 0.370 310 F C 0.219 175.475 175.800 -0.907 0.000 1.100 310 F CA -0.666 56.405 58.000 -1.549 0.000 1.108 310 F CB 1.065 38.372 39.000 -2.822 0.000 1.293 310 F HN 0.406 nan 8.300 nan 0.000 0.478 311 D N 1.278 121.595 120.400 -0.138 0.000 2.349 311 D HA 0.138 4.785 4.640 0.011 0.000 0.232 311 D C 1.038 177.610 176.300 0.453 0.000 1.071 311 D CA -0.196 53.900 54.000 0.160 0.000 0.832 311 D CB 1.581 42.444 40.800 0.104 0.000 1.086 311 D HN 0.424 nan 8.370 nan 0.000 0.504 312 S N 2.520 118.533 115.700 0.521 0.000 2.447 312 S HA -0.160 4.317 4.470 0.011 0.000 0.233 312 S C 0.727 175.514 174.600 0.311 0.000 1.006 312 S CA 0.172 58.689 58.200 0.528 0.000 0.957 312 S CB -0.110 63.424 63.200 0.556 0.000 0.773 312 S HN 0.483 nan 8.310 nan 0.000 0.507 313 D N 0.811 121.342 120.400 0.219 0.000 2.352 313 D HA 0.499 5.146 4.640 0.011 0.000 0.245 313 D C 0.883 177.239 176.300 0.094 0.000 1.224 313 D CA 0.917 54.988 54.000 0.118 0.000 0.879 313 D CB 0.243 41.088 40.800 0.075 0.000 1.057 313 D HN 0.311 nan 8.370 nan 0.000 0.491 314 G N 4.225 113.074 108.800 0.081 0.000 3.145 314 G HA2 -0.132 3.835 3.960 0.011 0.000 0.195 314 G HA3 -0.132 3.835 3.960 0.011 0.000 0.195 314 G C -1.984 172.948 174.900 0.054 0.000 2.278 314 G CA -0.169 44.967 45.100 0.060 0.000 1.441 314 G HN 0.623 nan 8.290 nan 0.000 0.452 315 P HA 0.525 nan 4.420 nan 0.000 0.276 315 P C -0.775 176.654 177.300 0.214 0.000 1.261 315 P CA 0.139 63.362 63.100 0.204 0.000 0.800 315 P CB 1.193 33.044 31.700 0.253 0.000 1.066 316 Q N -0.594 119.383 119.800 0.295 0.000 2.534 316 Q HA 0.666 5.012 4.340 0.011 0.000 0.290 316 Q C -1.768 174.335 176.000 0.172 0.000 0.991 316 Q CA -1.081 54.861 55.803 0.232 0.000 0.783 316 Q CB 1.193 30.033 28.738 0.170 0.000 1.470 316 Q HN 0.282 nan 8.270 nan 0.000 0.406 317 L N 0.685 121.904 121.223 -0.006 0.000 2.346 317 L HA 0.813 5.160 4.340 0.011 0.000 0.276 317 L C -0.142 176.310 176.870 -0.696 0.000 1.006 317 L CA -0.829 53.704 54.840 -0.511 0.000 0.817 317 L CB 2.231 43.834 42.059 -0.759 0.000 1.272 317 L HN 0.893 nan 8.230 nan 0.000 0.421 318 G N 2.027 110.159 108.800 -1.113 0.000 2.415 318 G HA2 0.722 4.689 3.960 0.011 0.000 0.327 318 G HA3 0.722 4.689 3.960 0.011 0.000 0.327 318 G C -1.390 172.704 174.900 -1.344 0.000 1.182 318 G CA -0.236 44.003 45.100 -1.434 0.000 0.924 318 G HN 0.289 nan 8.290 nan 0.000 0.470 319 F N 0.590 120.041 119.950 -0.831 0.000 2.565 319 F HA 0.795 5.328 4.527 0.010 0.000 0.313 319 F C 0.350 175.636 175.800 -0.856 0.000 1.091 319 F CA -0.686 56.895 58.000 -0.699 0.000 0.915 319 F CB 2.896 41.612 39.000 -0.473 0.000 1.208 319 F HN 0.745 nan 8.300 nan 0.000 0.453 320 A N 2.358 124.949 122.820 -0.382 0.000 2.604 320 A HA 0.821 5.148 4.320 0.011 0.000 0.295 320 A C -3.193 174.387 177.584 -0.007 0.000 1.067 320 A CA -1.837 50.001 52.037 -0.331 0.000 0.683 320 A CB 1.683 20.430 19.000 -0.422 0.000 1.281 320 A HN 0.346 nan 8.150 nan 0.000 0.407 321 P HA 0.187 nan 4.420 nan 0.000 0.271 321 P C -0.561 176.800 177.300 0.102 0.000 1.216 321 P CA 0.108 63.278 63.100 0.116 0.000 0.771 321 P CB 0.413 32.185 31.700 0.119 0.000 0.864 322 Q N 1.086 120.928 119.800 0.071 0.000 2.364 322 Q HA 0.369 4.716 4.340 0.011 0.000 0.267 322 Q C 0.305 176.327 176.000 0.036 0.000 0.999 322 Q CA -0.104 55.740 55.803 0.068 0.000 0.886 322 Q CB 0.668 29.434 28.738 0.046 0.000 1.243 322 Q HN 0.516 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.822 122.820 0.003 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 323 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486