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 1vgn_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNES 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.777 176.870 -0.156 0.000 1.165 4 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 4 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 5 P HA 0.130 nan 4.420 nan 0.000 0.266 5 P C -1.005 176.151 177.300 -0.240 0.000 1.186 5 P CA 0.299 63.095 63.100 -0.505 0.000 0.767 5 P CB 0.158 31.092 31.700 -1.276 0.000 0.820 6 D N 0.990 121.322 120.400 -0.114 0.000 2.362 6 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 6 D C 0.413 176.806 176.300 0.156 0.000 1.132 6 D CA -0.318 53.696 54.000 0.024 0.000 0.907 6 D CB 0.412 41.214 40.800 0.004 0.000 1.195 6 D HN 0.205 nan 8.370 nan 0.000 0.429 7 L N 1.126 122.437 121.223 0.147 0.000 2.514 7 L HA 0.005 4.345 4.340 -0.000 0.000 0.280 7 L C 0.011 176.943 176.870 0.103 0.000 1.223 7 L CA 0.756 55.689 54.840 0.155 0.000 0.864 7 L CB 0.136 42.231 42.059 0.059 0.000 1.118 7 L HN 0.186 nan 8.230 nan 0.000 0.494 8 K N 6.112 126.585 120.400 0.122 0.000 2.318 8 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 8 K C -1.274 175.312 176.600 -0.024 0.000 0.942 8 K CA -0.663 55.656 56.287 0.054 0.000 0.808 8 K CB 2.012 34.601 32.500 0.147 0.000 1.189 8 K HN 0.555 nan 8.250 nan 0.000 0.428 9 I N 1.964 122.438 120.570 -0.161 0.000 2.503 9 I HA 0.216 4.386 4.170 -0.000 0.000 0.282 9 I C -0.841 175.213 176.117 -0.104 0.000 1.059 9 I CA -0.404 60.755 61.300 -0.234 0.000 1.081 9 I CB 1.916 39.402 38.000 -0.856 0.000 1.210 9 I HN 0.559 nan 8.210 nan 0.000 0.450 10 E N 6.062 126.299 120.200 0.062 0.000 2.210 10 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 10 E C -0.808 175.833 176.600 0.067 0.000 0.883 10 E CA -0.916 55.529 56.400 0.076 0.000 0.761 10 E CB 2.024 31.749 29.700 0.041 0.000 1.156 10 E HN 0.373 nan 8.360 nan 0.000 0.412 11 K N 4.043 124.417 120.400 -0.044 0.000 2.368 11 K HA 0.036 4.356 4.320 -0.000 0.000 0.282 11 K C 0.452 176.893 176.600 -0.265 0.000 1.035 11 K CA -0.126 55.882 56.287 -0.466 0.000 0.973 11 K CB 0.670 32.901 32.500 -0.448 0.000 0.957 11 K HN 0.431 nan 8.250 nan 0.000 0.474 12 L N 3.225 124.277 121.223 -0.286 0.000 2.316 12 L HA 0.309 4.649 4.340 -0.000 0.000 0.207 12 L C -0.234 176.549 176.870 -0.145 0.000 1.070 12 L CA 1.352 56.099 54.840 -0.156 0.000 0.820 12 L CB 0.177 42.170 42.059 -0.111 0.000 0.992 12 L HN 0.863 nan 8.230 nan 0.000 0.466 13 D N -2.016 118.275 120.400 -0.183 0.000 2.725 13 D HA 0.153 4.793 4.640 -0.000 0.000 0.292 13 D C -1.373 174.844 176.300 -0.139 0.000 1.288 13 D CA -0.535 53.388 54.000 -0.130 0.000 0.784 13 D CB 0.979 41.721 40.800 -0.097 0.000 1.308 13 D HN -0.113 nan 8.370 nan 0.000 0.429 14 E N 0.071 120.221 120.200 -0.083 0.000 2.498 14 E HA 0.402 4.752 4.350 -0.000 0.000 0.252 14 E C 1.042 177.622 176.600 -0.033 0.000 1.025 14 E CA 1.841 58.213 56.400 -0.047 0.000 0.938 14 E CB -0.293 29.395 29.700 -0.020 0.000 0.947 14 E HN 0.709 nan 8.360 nan 0.000 0.478 15 G N 2.736 111.543 108.800 0.012 0.000 2.184 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 15 G C -0.130 174.807 174.900 0.062 0.000 0.975 15 G CA 0.237 45.370 45.100 0.054 0.000 0.642 15 G HN 0.544 nan 8.290 nan 0.000 0.536 16 V N 0.453 120.358 119.914 -0.015 0.000 2.483 16 V HA 0.693 4.813 4.120 -0.000 0.000 0.297 16 V C -0.646 175.399 176.094 -0.080 0.000 1.027 16 V CA -1.123 61.172 62.300 -0.008 0.000 0.855 16 V CB 1.403 33.182 31.823 -0.073 0.000 0.995 16 V HN 0.237 nan 8.190 nan 0.000 0.424 17 Y N 2.599 122.918 120.300 0.031 0.000 2.485 17 Y HA 0.698 5.248 4.550 -0.000 0.000 0.345 17 Y C 0.006 175.924 175.900 0.030 0.000 0.998 17 Y CA -1.040 57.117 58.100 0.095 0.000 1.059 17 Y CB 2.288 40.933 38.460 0.308 0.000 1.234 17 Y HN 0.356 nan 8.280 nan 0.000 0.461 18 V N 2.920 122.927 119.914 0.155 0.000 2.370 18 V HA 0.282 4.402 4.120 -0.000 0.000 0.283 18 V C -0.852 175.305 176.094 0.104 0.000 1.023 18 V CA -0.844 61.481 62.300 0.041 0.000 0.857 18 V CB 0.635 32.450 31.823 -0.012 0.000 0.985 18 V HN 0.844 nan 8.190 nan 0.000 0.443 19 H N 1.241 120.354 119.070 0.071 0.000 2.459 19 H HA 0.790 5.346 4.556 -0.000 0.000 0.332 19 H C -0.560 174.789 175.328 0.036 0.000 1.094 19 H CA -0.671 55.401 56.048 0.040 0.000 1.224 19 H CB 1.406 31.181 29.762 0.022 0.000 1.449 19 H HN 0.457 nan 8.280 nan 0.000 0.484 20 T N 3.432 118.066 114.554 0.134 0.000 2.792 20 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 20 T C -0.497 174.169 174.700 -0.058 0.000 0.990 20 T CA -0.875 61.188 62.100 -0.061 0.000 0.960 20 T CB 0.959 69.765 68.868 -0.102 0.000 0.939 20 T HN 0.851 nan 8.240 nan 0.000 0.439 21 S N 1.911 117.532 115.700 -0.131 0.000 2.600 21 S HA 0.894 5.364 4.470 -0.000 0.000 0.300 21 S C -1.255 173.291 174.600 -0.091 0.000 1.087 21 S CA -0.903 57.356 58.200 0.098 0.000 0.965 21 S CB 1.104 64.485 63.200 0.303 0.000 1.089 21 S HN 0.426 nan 8.310 nan 0.000 0.496 22 F N 0.125 120.136 119.950 0.101 0.000 2.563 22 F HA 0.778 5.305 4.527 -0.000 0.000 0.316 22 F C 0.234 175.799 175.800 -0.391 0.000 1.076 22 F CA -0.587 57.374 58.000 -0.064 0.000 0.921 22 F CB 2.114 41.087 39.000 -0.044 0.000 1.209 22 F HN 0.843 nan 8.300 nan 0.000 0.462 23 E N 0.741 120.646 120.200 -0.492 0.000 2.390 23 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 23 E C -1.736 174.646 176.600 -0.362 0.000 0.992 23 E CA -0.887 55.119 56.400 -0.657 0.000 0.790 23 E CB 2.070 30.873 29.700 -1.496 0.000 1.248 23 E HN 0.584 nan 8.360 nan 0.000 0.447 24 E N 1.539 121.617 120.200 -0.203 0.000 2.376 24 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 24 E C -1.501 175.069 176.600 -0.049 0.000 1.009 24 E CA 0.024 56.375 56.400 -0.081 0.000 0.902 24 E CB 1.002 30.673 29.700 -0.050 0.000 0.972 24 E HN 0.178 nan 8.360 nan 0.000 0.439 25 V N 5.743 125.679 119.914 0.036 0.000 2.482 25 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 25 V C -0.418 175.778 176.094 0.169 0.000 1.026 25 V CA -1.212 61.156 62.300 0.114 0.000 0.856 25 V CB 1.592 33.507 31.823 0.155 0.000 1.001 25 V HN 0.710 nan 8.190 nan 0.000 0.424 26 N N 3.928 122.700 118.700 0.121 0.000 2.202 26 N HA -0.017 4.723 4.740 -0.000 0.000 0.283 26 N C 1.322 176.852 175.510 0.033 0.000 1.391 26 N CA 1.717 54.811 53.050 0.074 0.000 0.910 26 N CB 0.527 39.052 38.487 0.062 0.000 1.267 26 N HN 1.246 nan 8.380 nan 0.000 0.493 27 G N 1.515 110.263 108.800 -0.086 0.000 2.217 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 27 G C 0.471 175.044 174.900 -0.545 0.000 0.990 27 G CA 0.068 44.968 45.100 -0.334 0.000 0.627 27 G HN 0.613 nan 8.290 nan 0.000 0.522 28 W N 0.927 122.217 121.300 -0.017 0.000 2.870 28 W HA 0.510 5.170 4.660 -0.000 0.000 0.358 28 W C 1.609 178.119 176.519 -0.016 0.000 1.043 28 W CA 0.607 57.941 57.345 -0.018 0.000 1.692 28 W CB 0.439 29.878 29.460 -0.035 0.000 1.100 28 W HN 1.112 nan 8.180 nan 0.000 0.557 29 G N 1.034 109.909 108.800 0.125 0.000 2.552 29 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 29 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 29 G C -0.485 174.465 174.900 0.084 0.000 1.234 29 G CA -0.229 44.917 45.100 0.077 0.000 0.944 29 G HN -0.051 nan 8.290 nan 0.000 0.568 30 V N 1.011 120.966 119.914 0.068 0.000 2.415 30 V HA 0.423 4.542 4.120 -0.000 0.000 0.267 30 V C 0.688 176.855 176.094 0.123 0.000 1.042 30 V CA -0.038 62.303 62.300 0.068 0.000 1.000 30 V CB 0.734 32.591 31.823 0.058 0.000 1.015 30 V HN 0.782 nan 8.190 nan 0.000 0.478 31 V N 8.722 128.694 119.914 0.096 0.000 2.459 31 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 31 V C -2.122 174.050 176.094 0.129 0.000 1.029 31 V CA -1.825 60.543 62.300 0.113 0.000 0.874 31 V CB 2.081 33.925 31.823 0.035 0.000 0.985 31 V HN 0.693 nan 8.190 nan 0.000 0.438 32 P HA 0.412 nan 4.420 nan 0.000 0.288 32 P C -1.279 175.895 177.300 -0.209 0.000 1.267 32 P CA -0.741 62.139 63.100 -0.367 0.000 0.815 32 P CB 1.856 33.260 31.700 -0.493 0.000 0.989 33 K N 2.565 122.799 120.400 -0.277 0.000 2.323 33 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 33 K C -1.170 175.158 176.600 -0.454 0.000 0.947 33 K CA -0.606 55.524 56.287 -0.262 0.000 0.819 33 K CB 0.538 32.937 32.500 -0.168 0.000 1.109 33 K HN 0.482 nan 8.250 nan 0.000 0.429 34 H N 1.206 120.172 119.070 -0.173 0.000 2.457 34 H HA 0.661 5.217 4.556 -0.000 0.000 0.335 34 H C 0.219 175.441 175.328 -0.176 0.000 1.115 34 H CA -0.455 55.490 56.048 -0.171 0.000 1.219 34 H CB 2.039 31.750 29.762 -0.085 0.000 1.471 34 H HN 0.812 nan 8.280 nan 0.000 0.491 35 G N 1.493 109.978 108.800 -0.525 0.000 2.949 35 G HA2 0.636 4.596 3.960 -0.000 0.000 0.285 35 G HA3 0.636 4.596 3.960 -0.000 0.000 0.285 35 G C -1.455 172.901 174.900 -0.907 0.000 1.395 35 G CA -0.848 43.720 45.100 -0.886 0.000 0.901 35 G HN 0.458 nan 8.290 nan 0.000 0.519 36 L N -1.211 119.612 121.223 -0.666 0.000 2.303 36 L HA 0.774 5.114 4.340 -0.000 0.000 0.256 36 L C -0.939 175.912 176.870 -0.032 0.000 1.034 36 L CA -1.222 53.451 54.840 -0.279 0.000 0.832 36 L CB 2.427 44.297 42.059 -0.315 0.000 1.403 36 L HN 0.260 nan 8.230 nan 0.000 0.419 37 V N 1.624 121.527 119.914 -0.017 0.000 2.462 37 V HA 0.297 4.417 4.120 -0.000 0.000 0.288 37 V C -0.448 175.574 176.094 -0.120 0.000 1.020 37 V CA -0.518 61.677 62.300 -0.175 0.000 0.857 37 V CB 2.014 33.501 31.823 -0.560 0.000 1.013 37 V HN 0.384 nan 8.190 nan 0.000 0.431 38 V N 6.319 126.181 119.914 -0.085 0.000 2.407 38 V HA 0.425 4.545 4.120 -0.000 0.000 0.278 38 V C 0.109 176.195 176.094 -0.014 0.000 1.037 38 V CA -0.418 61.860 62.300 -0.036 0.000 0.900 38 V CB 1.622 33.413 31.823 -0.053 0.000 0.983 38 V HN 0.616 nan 8.190 nan 0.000 0.459 39 L N 5.651 126.856 121.223 -0.030 0.000 2.276 39 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 39 L C -0.506 176.390 176.870 0.043 0.000 1.061 39 L CA -0.444 54.364 54.840 -0.053 0.000 0.807 39 L CB 1.492 43.452 42.059 -0.164 0.000 1.177 39 L HN 0.373 nan 8.230 nan 0.000 0.429 40 V N 3.834 123.824 119.914 0.127 0.000 2.380 40 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 40 V C -0.523 175.666 176.094 0.158 0.000 1.008 40 V CA -0.814 61.561 62.300 0.125 0.000 0.823 40 V CB 0.716 32.621 31.823 0.137 0.000 1.053 40 V HN 0.908 nan 8.190 nan 0.000 0.446 41 N N 3.694 122.481 118.700 0.146 0.000 2.573 41 N HA -0.258 4.481 4.740 -0.000 0.000 0.280 41 N C 1.051 176.673 175.510 0.186 0.000 1.187 41 N CA 1.017 54.154 53.050 0.145 0.000 0.717 41 N CB -0.650 37.891 38.487 0.090 0.000 0.899 41 N HN 1.555 nan 8.380 nan 0.000 0.546 42 A N -0.787 122.210 122.820 0.294 0.000 3.768 42 A HA -0.332 3.988 4.320 -0.000 0.000 0.270 42 A C 0.388 178.168 177.584 0.326 0.000 1.019 42 A CA 2.104 54.275 52.037 0.223 0.000 1.058 42 A CB -1.125 17.893 19.000 0.029 0.000 1.085 42 A HN 0.703 nan 8.150 nan 0.000 0.857 43 E N -1.108 119.279 120.200 0.313 0.000 2.235 43 E HA 0.727 5.077 4.350 -0.000 0.000 0.265 43 E C -0.130 176.576 176.600 0.178 0.000 0.940 43 E CA -0.099 56.423 56.400 0.203 0.000 0.819 43 E CB 1.967 31.735 29.700 0.113 0.000 1.206 43 E HN 1.010 nan 8.360 nan 0.000 0.409 44 A N 1.537 124.362 122.820 0.008 0.000 2.469 44 A HA 0.709 5.029 4.320 -0.000 0.000 0.299 44 A C -1.843 175.596 177.584 -0.243 0.000 1.098 44 A CA -0.513 51.475 52.037 -0.082 0.000 0.737 44 A CB 0.921 19.788 19.000 -0.223 0.000 1.312 44 A HN 0.532 nan 8.150 nan 0.000 0.414 45 Y N -0.170 120.042 120.300 -0.147 0.000 2.477 45 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 45 Y C -0.668 175.148 175.900 -0.140 0.000 0.981 45 Y CA -0.805 57.234 58.100 -0.101 0.000 1.033 45 Y CB 1.969 40.380 38.460 -0.081 0.000 1.245 45 Y HN 0.474 nan 8.280 nan 0.000 0.455 46 L N 4.669 125.916 121.223 0.040 0.000 2.275 46 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 46 L C -0.656 176.235 176.870 0.035 0.000 1.046 46 L CA -0.482 54.361 54.840 0.004 0.000 0.805 46 L CB 0.754 42.811 42.059 -0.002 0.000 1.193 46 L HN 0.412 nan 8.230 nan 0.000 0.426 47 I N 3.397 123.945 120.570 -0.036 0.000 2.347 47 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 47 I C -0.579 175.438 176.117 -0.166 0.000 1.058 47 I CA -0.442 60.760 61.300 -0.163 0.000 1.202 47 I CB -0.090 37.654 38.000 -0.428 0.000 1.386 47 I HN 0.567 nan 8.210 nan 0.000 0.475 48 D N 2.214 122.622 120.400 0.015 0.000 10.607 48 D HA -0.125 4.515 4.640 -0.000 0.000 0.316 48 D C 0.222 176.604 176.300 0.136 0.000 3.080 48 D CA 0.768 54.819 54.000 0.085 0.000 2.757 48 D CB 0.338 41.182 40.800 0.074 0.000 1.188 48 D HN 0.745 nan 8.370 nan 0.000 0.920 49 T N -0.558 114.046 114.554 0.084 0.000 2.918 49 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 49 T C -2.549 172.165 174.700 0.022 0.000 1.001 49 T CA -1.609 60.510 62.100 0.032 0.000 1.041 49 T CB 1.926 70.819 68.868 0.041 0.000 1.028 49 T HN 0.011 nan 8.240 nan 0.000 0.511 50 P HA 0.251 nan 4.420 nan 0.000 0.273 50 P C 0.472 177.802 177.300 0.049 0.000 1.250 50 P CA -0.609 62.512 63.100 0.036 0.000 0.793 50 P CB 0.227 31.943 31.700 0.027 0.000 1.011 51 F N -1.110 118.867 119.950 0.046 0.000 2.091 51 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 51 F C 1.763 177.582 175.800 0.031 0.000 1.103 51 F CA 1.809 59.836 58.000 0.044 0.000 1.228 51 F CB -1.264 37.763 39.000 0.046 0.000 0.984 51 F HN 0.260 nan 8.300 nan 0.000 0.477 52 T N -2.838 111.852 114.554 0.227 0.000 2.936 52 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 52 T C 1.026 175.741 174.700 0.025 0.000 1.003 52 T CA -0.431 61.734 62.100 0.108 0.000 1.005 52 T CB 1.777 70.688 68.868 0.072 0.000 1.097 52 T HN 0.083 nan 8.240 nan 0.000 0.532 53 A N 0.467 123.286 122.820 -0.003 0.000 1.968 53 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 53 A C 2.322 179.722 177.584 -0.306 0.000 1.169 53 A CA 0.893 52.873 52.037 -0.094 0.000 0.638 53 A CB -0.687 18.323 19.000 0.016 0.000 0.812 53 A HN 0.888 nan 8.150 nan 0.000 0.446 54 K N -0.252 120.038 120.400 -0.184 0.000 2.025 54 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 54 K C 1.314 177.794 176.600 -0.200 0.000 1.049 54 K CA 1.485 57.651 56.287 -0.201 0.000 0.933 54 K CB -0.186 32.259 32.500 -0.090 0.000 0.714 54 K HN 0.335 nan 8.250 nan 0.000 0.438 55 D N -0.003 120.329 120.400 -0.113 0.000 2.178 55 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 55 D C 1.738 177.947 176.300 -0.152 0.000 0.974 55 D CA 1.089 55.040 54.000 -0.082 0.000 0.841 55 D CB -0.152 40.654 40.800 0.010 0.000 0.953 55 D HN 0.150 nan 8.370 nan 0.000 0.478 56 T N 0.635 115.066 114.554 -0.205 0.000 2.746 56 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 56 T C 1.851 176.322 174.700 -0.382 0.000 1.039 56 T CA 1.541 63.501 62.100 -0.233 0.000 1.142 56 T CB -0.084 68.692 68.868 -0.154 0.000 0.866 56 T HN 0.347 nan 8.240 nan 0.000 0.444 57 E N 1.184 120.956 120.200 -0.714 0.000 2.072 57 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 57 E C 2.090 178.523 176.600 -0.278 0.000 0.985 57 E CA 1.063 56.961 56.400 -0.837 0.000 0.801 57 E CB -0.052 29.001 29.700 -1.079 0.000 0.750 57 E HN 0.343 nan 8.360 nan 0.000 0.452 58 K N 0.068 120.354 120.400 -0.190 0.000 2.103 58 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 58 K C 2.208 178.836 176.600 0.046 0.000 1.048 58 K CA 1.274 57.535 56.287 -0.043 0.000 0.930 58 K CB -0.227 32.250 32.500 -0.039 0.000 0.716 58 K HN 0.169 nan 8.250 nan 0.000 0.444 59 L N 0.872 122.096 121.223 0.002 0.000 2.005 59 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 59 L C 2.054 179.087 176.870 0.273 0.000 1.072 59 L CA 1.479 56.380 54.840 0.102 0.000 0.744 59 L CB -0.422 41.599 42.059 -0.064 0.000 0.895 59 L HN -0.110 nan 8.230 nan 0.000 0.433 60 V N -0.596 119.409 119.914 0.152 0.000 2.287 60 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 60 V C 2.495 178.740 176.094 0.252 0.000 1.053 60 V CA 2.360 64.793 62.300 0.222 0.000 1.027 60 V CB -1.149 30.822 31.823 0.246 0.000 0.646 60 V HN 0.559 nan 8.190 nan 0.000 0.447 61 T N -1.735 112.929 114.554 0.184 0.000 2.788 61 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 61 T C 1.412 176.201 174.700 0.149 0.000 1.044 61 T CA 1.808 63.998 62.100 0.150 0.000 1.139 61 T CB -0.366 68.563 68.868 0.102 0.000 0.867 61 T HN 0.697 nan 8.240 nan 0.000 0.454 62 W N 0.735 122.030 121.300 -0.009 0.000 2.358 62 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 62 W C 1.472 177.860 176.519 -0.218 0.000 1.208 62 W CA 0.975 58.240 57.345 -0.133 0.000 1.274 62 W CB -0.436 28.898 29.460 -0.211 0.000 1.138 62 W HN 0.202 nan 8.180 nan 0.000 0.515 63 F N -1.065 119.008 119.950 0.206 0.000 2.367 63 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 63 F C 2.153 177.987 175.800 0.056 0.000 1.094 63 F CA 1.145 59.210 58.000 0.107 0.000 1.409 63 F CB -0.914 38.177 39.000 0.152 0.000 1.064 63 F HN -0.348 nan 8.300 nan 0.000 0.528 64 V N -0.565 119.460 119.914 0.185 0.000 2.515 64 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 64 V C 2.064 178.148 176.094 -0.018 0.000 1.058 64 V CA 1.691 64.047 62.300 0.094 0.000 1.064 64 V CB -0.424 31.454 31.823 0.092 0.000 0.675 64 V HN 0.152 nan 8.190 nan 0.000 0.461 65 E N -0.085 120.062 120.200 -0.089 0.000 2.347 65 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 65 E C 2.186 178.646 176.600 -0.234 0.000 1.008 65 E CA 0.584 56.885 56.400 -0.165 0.000 0.852 65 E CB -0.114 29.458 29.700 -0.213 0.000 0.783 65 E HN 0.398 nan 8.360 nan 0.000 0.505 66 R N -1.554 118.785 120.500 -0.267 0.000 2.317 66 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 66 R C 0.699 176.850 176.300 -0.247 0.000 0.914 66 R CA 0.650 56.596 56.100 -0.257 0.000 1.060 66 R CB 0.554 30.660 30.300 -0.324 0.000 1.015 66 R HN 0.227 nan 8.270 nan 0.000 0.498 67 G N -0.632 108.022 108.800 -0.244 0.000 2.159 67 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 67 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 67 G C -0.574 174.029 174.900 -0.496 0.000 0.986 67 G CA -0.425 44.447 45.100 -0.379 0.000 0.651 67 G HN 0.250 nan 8.290 nan 0.000 0.523 68 Y N 0.913 121.236 120.300 0.037 0.000 2.334 68 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 68 Y C 0.633 176.565 175.900 0.053 0.000 0.960 68 Y CA -0.965 57.176 58.100 0.069 0.000 1.164 68 Y CB 1.314 39.862 38.460 0.147 0.000 1.155 68 Y HN 0.169 nan 8.280 nan 0.000 0.478 69 K N 3.987 124.466 120.400 0.132 0.000 2.298 69 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 69 K C -0.604 176.010 176.600 0.024 0.000 1.032 69 K CA -0.474 55.851 56.287 0.063 0.000 0.958 69 K CB 0.511 33.024 32.500 0.022 0.000 0.978 69 K HN 0.595 nan 8.250 nan 0.000 0.472 70 I N 5.204 125.776 120.570 0.002 0.000 2.329 70 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 70 I C 0.989 177.008 176.117 -0.163 0.000 1.109 70 I CA 0.080 61.333 61.300 -0.078 0.000 1.297 70 I CB 0.662 38.664 38.000 0.002 0.000 1.433 70 I HN 0.728 nan 8.210 nan 0.000 0.509 71 K N 4.675 124.846 120.400 -0.382 0.000 2.243 71 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 71 K C 0.618 177.017 176.600 -0.334 0.000 1.051 71 K CA 0.481 56.516 56.287 -0.420 0.000 0.970 71 K CB 0.346 32.461 32.500 -0.641 0.000 0.755 71 K HN 0.839 nan 8.250 nan 0.000 0.465 72 G N -1.838 106.727 108.800 -0.392 0.000 2.368 72 G HA2 0.364 4.324 3.960 -0.000 0.000 0.293 72 G HA3 0.364 4.324 3.960 -0.000 0.000 0.293 72 G C -1.671 173.299 174.900 0.117 0.000 1.467 72 G CA -0.461 44.658 45.100 0.031 0.000 0.804 72 G HN -0.024 nan 8.290 nan 0.000 0.535 73 S N -0.920 114.940 115.700 0.268 0.000 2.536 73 S HA 0.752 5.222 4.470 -0.000 0.000 0.287 73 S C -1.386 173.404 174.600 0.317 0.000 1.101 73 S CA -0.554 57.782 58.200 0.228 0.000 0.950 73 S CB 1.466 64.765 63.200 0.165 0.000 1.056 73 S HN 1.268 nan 8.310 nan 0.000 0.481 74 I N 3.293 124.003 120.570 0.233 0.000 2.545 74 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 74 I C -0.792 175.452 176.117 0.212 0.000 1.040 74 I CA 0.093 61.549 61.300 0.260 0.000 1.068 74 I CB 2.190 40.304 38.000 0.190 0.000 1.251 74 I HN 0.566 nan 8.210 nan 0.000 0.424 75 S N 4.212 120.054 115.700 0.236 0.000 2.437 75 S HA 0.258 4.728 4.470 -0.000 0.000 0.305 75 S C 0.984 175.734 174.600 0.251 0.000 1.109 75 S CA -0.120 58.202 58.200 0.203 0.000 1.099 75 S CB 1.486 64.773 63.200 0.146 0.000 1.004 75 S HN 0.775 nan 8.310 nan 0.000 0.475 76 S N 1.723 117.606 115.700 0.304 0.000 2.406 76 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 76 S C 0.635 175.441 174.600 0.344 0.000 1.020 76 S CA 0.723 59.122 58.200 0.332 0.000 0.965 76 S CB -0.427 62.992 63.200 0.366 0.000 0.798 76 S HN 0.938 nan 8.310 nan 0.000 0.488 77 H N -1.106 118.041 119.070 0.128 0.000 2.981 77 H HA 0.275 4.831 4.556 -0.000 0.000 0.327 77 H C 0.254 175.639 175.328 0.095 0.000 1.342 77 H CA -0.667 55.446 56.048 0.108 0.000 1.123 77 H CB -0.102 29.710 29.762 0.085 0.000 1.851 77 H HN 0.115 nan 8.280 nan 0.000 0.531 78 F N 0.420 120.195 119.950 -0.291 0.000 2.451 78 F HA 0.182 4.709 4.527 -0.000 0.000 0.299 78 F C 0.519 176.133 175.800 -0.310 0.000 1.101 78 F CA 0.142 57.974 58.000 -0.279 0.000 1.436 78 F CB -1.203 37.694 39.000 -0.172 0.000 1.074 78 F HN 0.502 nan 8.300 nan 0.000 0.553 79 H N 1.153 119.385 119.070 -1.397 0.000 3.038 79 H HA 0.001 4.556 4.556 -0.000 0.000 0.338 79 H C 1.736 176.784 175.328 -0.467 0.000 1.041 79 H CA 0.107 55.590 56.048 -0.941 0.000 1.394 79 H CB 0.837 30.220 29.762 -0.631 0.000 1.357 79 H HN 0.328 nan 8.280 nan 0.000 0.600 80 S N 1.443 117.085 115.700 -0.096 0.000 2.462 80 S HA -0.215 4.255 4.470 -0.000 0.000 0.243 80 S C 1.381 175.940 174.600 -0.068 0.000 1.003 80 S CA 1.342 59.531 58.200 -0.018 0.000 0.970 80 S CB -0.055 63.191 63.200 0.076 0.000 0.762 80 S HN 0.847 nan 8.310 nan 0.000 0.510 81 D N 0.491 120.786 120.400 -0.175 0.000 2.349 81 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 81 D C 1.008 177.104 176.300 -0.340 0.000 1.029 81 D CA 0.417 54.065 54.000 -0.586 0.000 0.879 81 D CB -0.122 40.248 40.800 -0.718 0.000 0.906 81 D HN 0.478 nan 8.370 nan 0.000 0.528 82 S N -1.074 114.540 115.700 -0.142 0.000 2.628 82 S HA 0.018 4.488 4.470 -0.000 0.000 0.246 82 S C 1.440 176.042 174.600 0.002 0.000 1.062 82 S CA 0.356 58.545 58.200 -0.018 0.000 1.028 82 S CB 0.877 64.129 63.200 0.087 0.000 0.985 82 S HN 0.498 nan 8.310 nan 0.000 0.551 83 T N -1.239 113.299 114.554 -0.027 0.000 3.043 83 T HA 0.281 4.631 4.350 -0.000 0.000 0.272 83 T C 1.841 176.566 174.700 0.043 0.000 0.990 83 T CA 0.537 62.651 62.100 0.022 0.000 0.897 83 T CB 0.274 69.155 68.868 0.021 0.000 1.111 83 T HN 0.194 nan 8.240 nan 0.000 0.529 84 G N 2.054 110.873 108.800 0.032 0.000 2.505 84 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 84 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 84 G C 1.359 176.315 174.900 0.093 0.000 1.145 84 G CA 0.635 45.778 45.100 0.073 0.000 0.761 84 G HN 0.682 nan 8.290 nan 0.000 0.571 85 G N -0.323 108.532 108.800 0.092 0.000 3.448 85 G HA2 0.330 4.289 3.960 -0.000 0.000 0.261 85 G HA3 0.330 4.289 3.960 -0.000 0.000 0.261 85 G C 1.288 176.302 174.900 0.189 0.000 1.173 85 G CA -0.322 44.863 45.100 0.142 0.000 0.835 85 G HN 0.416 nan 8.290 nan 0.000 0.534 86 I N -0.088 120.564 120.570 0.136 0.000 2.439 86 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 86 I C 2.543 178.725 176.117 0.107 0.000 1.139 86 I CA 1.066 62.435 61.300 0.116 0.000 1.438 86 I CB 0.113 38.161 38.000 0.079 0.000 1.085 86 I HN 0.344 nan 8.210 nan 0.000 0.427 87 E N 0.548 120.819 120.200 0.119 0.000 2.077 87 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 87 E C 2.163 178.828 176.600 0.109 0.000 0.989 87 E CA 1.494 57.951 56.400 0.095 0.000 0.800 87 E CB -0.229 29.531 29.700 0.100 0.000 0.746 87 E HN 0.475 nan 8.360 nan 0.000 0.452 88 W N 1.159 122.472 121.300 0.021 0.000 2.355 88 W HA -0.138 4.522 4.660 -0.000 0.000 0.309 88 W C 1.861 178.390 176.519 0.017 0.000 1.206 88 W CA 1.523 58.880 57.345 0.020 0.000 1.284 88 W CB -0.304 29.171 29.460 0.025 0.000 1.145 88 W HN 0.066 nan 8.180 nan 0.000 0.502 89 L N 0.773 122.108 121.223 0.186 0.000 2.012 89 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 89 L C 2.234 179.018 176.870 -0.143 0.000 1.073 89 L CA 1.625 56.475 54.840 0.018 0.000 0.748 89 L CB -1.113 41.043 42.059 0.161 0.000 0.891 89 L HN 0.028 nan 8.230 nan 0.000 0.431 90 N N -0.271 118.380 118.700 -0.081 0.000 2.166 90 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 90 N C 2.065 177.482 175.510 -0.155 0.000 1.019 90 N CA 1.602 54.595 53.050 -0.095 0.000 0.856 90 N CB -0.408 38.048 38.487 -0.052 0.000 0.993 90 N HN 0.378 nan 8.380 nan 0.000 0.426 91 S N -0.010 115.561 115.700 -0.215 0.000 2.447 91 S HA 0.016 4.486 4.470 -0.000 0.000 0.233 91 S C 1.472 175.878 174.600 -0.322 0.000 1.006 91 S CA 0.607 58.660 58.200 -0.246 0.000 0.957 91 S CB 0.082 63.123 63.200 -0.266 0.000 0.773 91 S HN 0.068 nan 8.310 nan 0.000 0.507 92 R N 0.778 121.012 120.500 -0.444 0.000 2.427 92 R HA 0.367 4.707 4.340 -0.000 0.000 0.262 92 R C 0.485 176.645 176.300 -0.233 0.000 0.943 92 R CA 0.335 56.185 56.100 -0.416 0.000 1.081 92 R CB -0.820 29.070 30.300 -0.683 0.000 1.166 92 R HN 0.450 nan 8.270 nan 0.000 0.534 93 S N 0.418 116.011 115.700 -0.177 0.000 3.476 93 S HA -0.169 4.301 4.470 -0.000 0.000 0.309 93 S C 0.345 174.896 174.600 -0.081 0.000 1.222 93 S CA 0.525 58.660 58.200 -0.108 0.000 0.922 93 S CB -1.413 61.736 63.200 -0.085 0.000 1.023 93 S HN 0.351 nan 8.310 nan 0.000 0.591 94 I N 2.069 122.586 120.570 -0.088 0.000 2.352 94 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 94 I C -2.093 174.021 176.117 -0.004 0.000 1.036 94 I CA -2.351 58.927 61.300 -0.036 0.000 1.336 94 I CB 0.907 38.897 38.000 -0.016 0.000 1.407 94 I HN -0.111 nan 8.210 nan 0.000 0.497 95 P HA -0.028 nan 4.420 nan 0.000 0.260 95 P C -0.592 176.766 177.300 0.097 0.000 1.185 95 P CA 0.233 63.353 63.100 0.033 0.000 0.763 95 P CB 0.206 32.004 31.700 0.164 0.000 0.776 96 T N 1.212 115.733 114.554 -0.055 0.000 2.841 96 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 96 T C -0.987 173.672 174.700 -0.068 0.000 1.000 96 T CA -0.682 61.460 62.100 0.070 0.000 0.977 96 T CB 0.791 69.687 68.868 0.047 0.000 0.979 96 T HN 0.094 nan 8.240 nan 0.000 0.446 97 Y N 0.482 120.873 120.300 0.152 0.000 2.499 97 Y HA 0.813 5.363 4.550 -0.000 0.000 0.347 97 Y C 0.148 176.161 175.900 0.189 0.000 0.987 97 Y CA -1.111 57.111 58.100 0.203 0.000 1.044 97 Y CB 2.388 41.044 38.460 0.327 0.000 1.245 97 Y HN 1.213 nan 8.280 nan 0.000 0.461 98 A N 0.681 123.631 122.820 0.218 0.000 2.594 98 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 98 A C -0.547 176.651 177.584 -0.643 0.000 1.061 98 A CA -0.600 51.411 52.037 -0.043 0.000 0.689 98 A CB 0.772 19.753 19.000 -0.032 0.000 1.280 98 A HN 0.904 nan 8.150 nan 0.000 0.406 99 S N 0.538 115.671 115.700 -0.944 0.000 2.580 99 S HA 0.153 4.623 4.470 -0.000 0.000 0.266 99 S C 0.705 174.906 174.600 -0.664 0.000 1.354 99 S CA 0.830 58.259 58.200 -1.285 0.000 1.008 99 S CB 0.446 63.177 63.200 -0.781 0.000 0.898 99 S HN 0.712 nan 8.310 nan 0.000 0.555 100 E N 0.508 120.374 120.200 -0.558 0.000 2.110 100 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 100 E C 1.831 178.261 176.600 -0.283 0.000 0.988 100 E CA 1.260 57.456 56.400 -0.340 0.000 0.804 100 E CB -0.377 29.164 29.700 -0.266 0.000 0.745 100 E HN 0.632 nan 8.360 nan 0.000 0.458 101 L N 0.464 121.499 121.223 -0.313 0.000 2.083 101 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 101 L C 2.496 179.224 176.870 -0.237 0.000 1.083 101 L CA 1.139 55.823 54.840 -0.261 0.000 0.752 101 L CB -0.548 41.344 42.059 -0.279 0.000 0.899 101 L HN 0.172 nan 8.230 nan 0.000 0.433 102 T N -0.709 113.712 114.554 -0.221 0.000 2.737 102 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 102 T C 1.712 176.335 174.700 -0.128 0.000 1.038 102 T CA 1.364 63.386 62.100 -0.130 0.000 1.144 102 T CB -0.233 68.588 68.868 -0.077 0.000 0.866 102 T HN 0.246 nan 8.240 nan 0.000 0.434 103 N N 0.937 119.544 118.700 -0.155 0.000 2.166 103 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 103 N C 1.830 177.263 175.510 -0.128 0.000 1.019 103 N CA 0.935 53.913 53.050 -0.121 0.000 0.856 103 N CB -0.276 38.132 38.487 -0.131 0.000 0.993 103 N HN 0.614 nan 8.380 nan 0.000 0.426 104 E N 0.441 120.543 120.200 -0.163 0.000 2.106 104 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 104 E C 1.769 178.251 176.600 -0.197 0.000 0.984 104 E CA 0.684 56.987 56.400 -0.160 0.000 0.806 104 E CB -0.041 29.559 29.700 -0.166 0.000 0.750 104 E HN 0.286 nan 8.360 nan 0.000 0.458 105 L N 0.485 121.534 121.223 -0.292 0.000 2.109 105 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 105 L C 2.531 179.222 176.870 -0.298 0.000 1.086 105 L CA 0.581 55.131 54.840 -0.483 0.000 0.760 105 L CB -0.231 41.217 42.059 -1.019 0.000 0.910 105 L HN 0.243 nan 8.230 nan 0.000 0.437 106 L N -0.026 121.121 121.223 -0.127 0.000 2.093 106 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 106 L C 2.687 179.552 176.870 -0.008 0.000 1.085 106 L CA 1.310 56.161 54.840 0.019 0.000 0.755 106 L CB -0.385 41.695 42.059 0.034 0.000 0.904 106 L HN 0.269 nan 8.230 nan 0.000 0.435 107 K N 0.736 121.105 120.400 -0.051 0.000 2.103 107 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 107 K C 2.203 178.778 176.600 -0.041 0.000 1.052 107 K CA 1.195 57.456 56.287 -0.042 0.000 0.945 107 K CB 0.059 32.525 32.500 -0.057 0.000 0.722 107 K HN 0.082 nan 8.250 nan 0.000 0.443 108 K N 0.408 120.765 120.400 -0.072 0.000 2.211 108 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 108 K C 0.197 176.782 176.600 -0.026 0.000 1.050 108 K CA 1.861 58.108 56.287 -0.067 0.000 0.945 108 K CB 0.140 32.568 32.500 -0.120 0.000 0.732 108 K HN 0.122 nan 8.250 nan 0.000 0.451 109 D N -0.771 119.630 120.400 0.002 0.000 2.368 109 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 109 D C 0.116 176.451 176.300 0.058 0.000 1.112 109 D CA 0.611 54.647 54.000 0.059 0.000 0.834 109 D CB 0.927 41.816 40.800 0.148 0.000 0.953 109 D HN 0.396 nan 8.370 nan 0.000 0.505 110 G N 1.188 110.008 108.800 0.033 0.000 2.221 110 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 110 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 110 G C 0.138 175.063 174.900 0.042 0.000 1.041 110 G CA 0.056 45.175 45.100 0.032 0.000 0.807 110 G HN 0.085 nan 8.290 nan 0.000 0.502 111 K N -0.500 119.928 120.400 0.048 0.000 2.166 111 K HA 0.677 4.997 4.320 -0.000 0.000 0.245 111 K C 0.589 177.212 176.600 0.038 0.000 0.967 111 K CA -0.995 55.325 56.287 0.056 0.000 0.863 111 K CB 1.894 34.445 32.500 0.085 0.000 1.107 111 K HN 0.088 nan 8.250 nan 0.000 0.436 112 V N 2.560 122.498 119.914 0.040 0.000 2.637 112 V HA 0.019 4.139 4.120 -0.000 0.000 0.296 112 V C 0.537 176.644 176.094 0.022 0.000 1.046 112 V CA -0.136 62.180 62.300 0.027 0.000 1.066 112 V CB 0.499 32.343 31.823 0.034 0.000 0.968 112 V HN 0.563 nan 8.190 nan 0.000 0.483 113 Q N 2.344 122.145 119.800 0.002 0.000 2.205 113 Q HA 0.706 5.046 4.340 -0.000 0.000 0.249 113 Q C 0.056 176.046 176.000 -0.017 0.000 0.948 113 Q CA -0.678 55.118 55.803 -0.011 0.000 0.895 113 Q CB 1.452 30.169 28.738 -0.034 0.000 1.249 113 Q HN 0.889 nan 8.270 nan 0.000 0.458 114 A N 0.656 123.463 122.820 -0.021 0.000 2.425 114 A HA 0.118 4.438 4.320 -0.000 0.000 0.242 114 A C 0.723 178.263 177.584 -0.073 0.000 1.077 114 A CA -0.132 51.889 52.037 -0.027 0.000 0.781 114 A CB 0.210 19.208 19.000 -0.004 0.000 1.020 114 A HN 0.829 nan 8.150 nan 0.000 0.494 115 T N 1.498 115.986 114.554 -0.109 0.000 2.942 115 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 115 T C 0.564 175.159 174.700 -0.175 0.000 1.062 115 T CA 1.039 63.060 62.100 -0.133 0.000 1.139 115 T CB -0.216 68.567 68.868 -0.141 0.000 0.883 115 T HN 0.669 nan 8.240 nan 0.000 0.468 116 N N 2.028 120.563 118.700 -0.274 0.000 2.354 116 N HA 0.400 5.140 4.740 -0.000 0.000 0.287 116 N C -0.760 174.695 175.510 -0.091 0.000 1.016 116 N CA -0.232 52.666 53.050 -0.253 0.000 0.871 116 N CB 2.207 40.337 38.487 -0.595 0.000 1.299 116 N HN 0.306 nan 8.380 nan 0.000 0.482 117 S N 0.723 116.387 115.700 -0.059 0.000 2.739 117 S HA 0.897 5.367 4.470 -0.000 0.000 0.306 117 S C -0.551 173.998 174.600 -0.085 0.000 1.115 117 S CA -0.606 57.504 58.200 -0.149 0.000 0.985 117 S CB 1.249 64.324 63.200 -0.208 0.000 1.133 117 S HN 0.510 nan 8.310 nan 0.000 0.541 118 F N -2.050 117.755 119.950 -0.242 0.000 2.741 118 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 118 F C -0.851 174.781 175.800 -0.279 0.000 1.149 118 F CA -0.556 57.219 58.000 -0.375 0.000 0.930 118 F CB 0.887 39.292 39.000 -0.992 0.000 1.312 118 F HN 0.998 nan 8.300 nan 0.000 0.450 119 S N 0.096 115.815 115.700 0.031 0.000 2.656 119 S HA 0.987 5.457 4.470 -0.000 0.000 0.273 119 S C -0.412 174.223 174.600 0.058 0.000 1.168 119 S CA -0.351 57.820 58.200 -0.047 0.000 0.817 119 S CB 1.082 64.197 63.200 -0.141 0.000 1.146 119 S HN 2.899 nan 8.310 nan 0.000 0.475 120 G N -0.473 108.318 108.800 -0.014 0.000 2.466 120 G HA2 0.032 3.992 3.960 -0.000 0.000 0.316 120 G HA3 0.032 3.992 3.960 -0.000 0.000 0.316 120 G C 0.164 175.108 174.900 0.073 0.000 1.270 120 G CA -0.203 44.924 45.100 0.044 0.000 0.982 120 G HN 1.502 nan 8.290 nan 0.000 0.506 121 V N 0.396 120.367 119.914 0.095 0.000 2.379 121 V HA 0.160 4.280 4.120 -0.000 0.000 0.243 121 V C 1.179 177.350 176.094 0.127 0.000 1.035 121 V CA 2.280 64.632 62.300 0.085 0.000 1.035 121 V CB -0.587 31.307 31.823 0.118 0.000 0.673 121 V HN 0.650 nan 8.190 nan 0.000 0.457 122 N N -1.142 117.643 118.700 0.142 0.000 2.265 122 N HA 0.611 5.351 4.740 -0.000 0.000 0.300 122 N C -1.487 174.068 175.510 0.075 0.000 1.148 122 N CA -0.466 52.639 53.050 0.092 0.000 0.772 122 N CB 2.168 40.669 38.487 0.023 0.000 1.434 122 N HN 0.271 nan 8.380 nan 0.000 0.481 123 Y N -0.060 120.094 120.300 -0.244 0.000 2.436 123 Y HA 0.396 4.946 4.550 -0.000 0.000 0.327 123 Y C -2.023 173.653 175.900 -0.374 0.000 1.138 123 Y CA -1.046 56.898 58.100 -0.261 0.000 1.042 123 Y CB 0.979 39.210 38.460 -0.381 0.000 1.302 123 Y HN 0.647 nan 8.280 nan 0.000 0.439 124 W N 8.379 129.213 121.300 -0.777 0.000 2.308 124 W HA 0.347 5.007 4.660 -0.000 0.000 0.311 124 W C 0.661 176.658 176.519 -0.871 0.000 1.088 124 W CA -0.604 56.373 57.345 -0.613 0.000 1.309 124 W CB 1.463 30.697 29.460 -0.377 0.000 1.229 124 W HN 0.658 nan 8.180 nan 0.000 0.427 125 L N 4.420 125.418 121.223 -0.375 0.000 2.056 125 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 125 L C 0.357 177.057 176.870 -0.283 0.000 1.078 125 L CA 1.718 56.344 54.840 -0.357 0.000 0.749 125 L CB -0.027 41.845 42.059 -0.311 0.000 0.901 125 L HN 0.104 nan 8.230 nan 0.000 0.433 126 V N 1.447 121.254 119.914 -0.179 0.000 2.532 126 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 126 V C -0.334 175.709 176.094 -0.086 0.000 1.036 126 V CA -1.378 60.813 62.300 -0.182 0.000 0.876 126 V CB 1.459 33.073 31.823 -0.347 0.000 1.012 126 V HN -0.011 nan 8.190 nan 0.000 0.432 127 K N 3.310 123.568 120.400 -0.237 0.000 2.511 127 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 127 K C 1.087 177.304 176.600 -0.639 0.000 1.025 127 K CA 1.137 57.059 56.287 -0.610 0.000 1.112 127 K CB -0.247 31.962 32.500 -0.485 0.000 0.859 127 K HN 0.917 nan 8.250 nan 0.000 0.485 128 N N 1.549 119.514 118.700 -1.224 0.000 2.857 128 N HA -0.292 4.448 4.740 -0.000 0.000 0.242 128 N C 0.215 175.643 175.510 -0.137 0.000 0.983 128 N CA 1.866 54.542 53.050 -0.623 0.000 0.934 128 N CB -0.448 37.800 38.487 -0.398 0.000 1.115 128 N HN 0.594 nan 8.380 nan 0.000 0.593 129 K N -0.405 119.976 120.400 -0.031 0.000 2.424 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.200 129 K C -0.032 176.577 176.600 0.015 0.000 1.279 129 K CA 0.531 56.803 56.287 -0.026 0.000 0.918 129 K CB 1.139 33.572 32.500 -0.111 0.000 1.287 129 K HN 0.071 nan 8.250 nan 0.000 0.502 130 I N 2.156 122.780 120.570 0.089 0.000 2.476 130 I HA 0.218 4.388 4.170 -0.000 0.000 0.281 130 I C -1.060 175.085 176.117 0.047 0.000 1.040 130 I CA -0.539 60.754 61.300 -0.012 0.000 1.094 130 I CB 1.920 39.796 38.000 -0.207 0.000 1.219 130 I HN 0.088 nan 8.210 nan 0.000 0.450 131 E N 5.877 126.012 120.200 -0.108 0.000 2.195 131 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 131 E C -1.573 174.909 176.600 -0.197 0.000 0.923 131 E CA -0.674 55.438 56.400 -0.479 0.000 0.790 131 E CB 2.512 31.633 29.700 -0.964 0.000 1.155 131 E HN 0.314 nan 8.360 nan 0.000 0.402 132 V N 4.832 124.623 119.914 -0.205 0.000 2.417 132 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 132 V C -0.779 175.376 176.094 0.102 0.000 1.024 132 V CA -0.705 61.579 62.300 -0.027 0.000 0.861 132 V CB 1.048 32.807 31.823 -0.106 0.000 0.985 132 V HN 0.573 nan 8.190 nan 0.000 0.436 133 F N 5.326 125.286 119.950 0.017 0.000 2.520 133 F HA 0.609 5.136 4.527 -0.000 0.000 0.322 133 F C -1.087 174.777 175.800 0.107 0.000 1.103 133 F CA -1.197 56.838 58.000 0.059 0.000 0.926 133 F CB 1.604 40.669 39.000 0.110 0.000 1.154 133 F HN 0.525 nan 8.300 nan 0.000 0.453 134 Y N 9.050 128.823 120.300 -0.879 0.000 2.417 134 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 134 Y C -1.978 173.247 175.900 -1.124 0.000 0.961 134 Y CA -2.960 54.713 58.100 -0.712 0.000 1.215 134 Y CB 1.132 39.381 38.460 -0.352 0.000 1.120 134 Y HN 0.452 nan 8.280 nan 0.000 0.499 135 P HA 0.218 nan 4.420 nan 0.000 0.231 135 P C 0.223 177.060 177.300 -0.773 0.000 1.168 135 P CA 1.348 63.940 63.100 -0.847 0.000 0.779 135 P CB 0.726 32.049 31.700 -0.628 0.000 0.844 136 G N -0.063 107.944 108.800 -1.323 0.000 2.408 136 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.682 136 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.682 136 G C -3.408 171.186 174.900 -0.510 0.000 1.303 136 G CA -1.037 43.490 45.100 -0.955 0.000 0.966 136 G HN -0.140 nan 8.290 nan 0.000 0.560 137 P HA 0.459 nan 4.420 nan 0.000 0.269 137 P C 0.816 178.028 177.300 -0.146 0.000 1.209 137 P CA 1.244 64.298 63.100 -0.077 0.000 0.776 137 P CB 1.316 33.003 31.700 -0.022 0.000 0.876 138 G N 0.805 109.378 108.800 -0.378 0.000 3.450 138 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.147 138 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.147 138 G C 0.895 174.816 174.900 -1.631 0.000 1.269 138 G CA 0.225 44.590 45.100 -1.225 0.000 1.388 138 G HN 0.509 nan 8.290 nan 0.000 0.731 139 H N 1.403 119.339 119.070 -1.889 0.000 2.352 139 H HA 0.136 4.692 4.556 -0.000 0.000 0.299 139 H C 1.183 176.253 175.328 -0.430 0.000 1.097 139 H CA 2.628 57.996 56.048 -1.135 0.000 1.311 139 H CB -0.090 29.327 29.762 -0.575 0.000 1.377 139 H HN 0.601 nan 8.280 nan 0.000 0.504 140 T N -5.201 109.132 114.554 -0.368 0.000 2.864 140 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 140 T C -2.266 172.400 174.700 -0.057 0.000 1.166 140 T CA -1.678 60.320 62.100 -0.170 0.000 1.007 140 T CB 2.043 70.904 68.868 -0.012 0.000 1.219 140 T HN -0.203 nan 8.240 nan 0.000 0.506 141 P HA -0.011 nan 4.420 nan 0.000 0.220 141 P C 0.970 178.332 177.300 0.102 0.000 1.148 141 P CA 1.009 64.119 63.100 0.017 0.000 0.803 141 P CB 0.069 31.748 31.700 -0.034 0.000 0.782 142 D N -1.499 118.960 120.400 0.098 0.000 2.389 142 D HA -0.046 4.594 4.640 -0.000 0.000 0.206 142 D C 0.069 176.495 176.300 0.210 0.000 1.055 142 D CA -0.211 53.847 54.000 0.097 0.000 0.856 142 D CB -1.222 39.585 40.800 0.011 0.000 0.957 142 D HN 0.286 nan 8.370 nan 0.000 0.509 143 N N 1.252 120.088 118.700 0.227 0.000 2.292 143 N HA 0.052 4.792 4.740 -0.000 0.000 0.258 143 N C 0.331 175.954 175.510 0.189 0.000 1.261 143 N CA -0.160 53.008 53.050 0.196 0.000 0.845 143 N CB 0.994 39.560 38.487 0.131 0.000 1.064 143 N HN 0.074 nan 8.380 nan 0.000 0.471 144 V N -0.694 119.320 119.914 0.167 0.000 3.074 144 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 144 V C 0.206 176.349 176.094 0.082 0.000 1.117 144 V CA -1.013 61.375 62.300 0.146 0.000 1.014 144 V CB 1.359 33.335 31.823 0.256 0.000 1.057 144 V HN 0.631 nan 8.190 nan 0.000 0.438 145 V N -0.395 119.559 119.914 0.066 0.000 3.046 145 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 145 V C -0.504 175.668 176.094 0.131 0.000 1.104 145 V CA -0.814 61.521 62.300 0.058 0.000 1.006 145 V CB 1.789 33.588 31.823 -0.041 0.000 1.058 145 V HN 0.921 nan 8.190 nan 0.000 0.440 146 V N 2.126 122.136 119.914 0.159 0.000 2.487 146 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 146 V C -0.774 175.388 176.094 0.112 0.000 1.028 146 V CA -0.330 62.052 62.300 0.138 0.000 0.860 146 V CB 1.695 33.615 31.823 0.162 0.000 0.991 146 V HN 1.051 nan 8.190 nan 0.000 0.427 147 W N 6.490 127.675 121.300 -0.192 0.000 2.573 147 W HA 0.671 5.331 4.660 -0.000 0.000 0.326 147 W C -1.743 174.709 176.519 -0.111 0.000 1.049 147 W CA -0.996 56.199 57.345 -0.250 0.000 1.220 147 W CB 1.737 30.994 29.460 -0.339 0.000 1.373 147 W HN 0.442 nan 8.180 nan 0.000 0.507 148 L N 8.704 129.481 121.223 -0.744 0.000 2.356 148 L HA 0.228 4.568 4.340 -0.000 0.000 0.264 148 L C -1.628 174.608 176.870 -1.056 0.000 1.029 148 L CA -1.847 52.596 54.840 -0.661 0.000 0.897 148 L CB 1.235 43.052 42.059 -0.403 0.000 1.256 148 L HN 0.216 nan 8.230 nan 0.000 0.444 149 P HA -0.235 nan 4.420 nan 0.000 0.217 149 P C 1.097 178.218 177.300 -0.298 0.000 1.158 149 P CA 1.559 64.374 63.100 -0.474 0.000 0.887 149 P CB 0.373 32.087 31.700 0.022 0.000 0.792 150 E N -1.091 118.974 120.200 -0.225 0.000 2.077 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 150 E C 1.683 178.186 176.600 -0.161 0.000 0.989 150 E CA 0.855 57.167 56.400 -0.147 0.000 0.800 150 E CB -0.211 29.421 29.700 -0.113 0.000 0.746 150 E HN 0.140 nan 8.360 nan 0.000 0.452 151 R N 0.280 120.640 120.500 -0.234 0.000 2.362 151 R HA 0.137 4.477 4.340 -0.000 0.000 0.227 151 R C 0.032 176.197 176.300 -0.225 0.000 0.905 151 R CA -0.021 55.965 56.100 -0.190 0.000 1.067 151 R CB 0.289 30.488 30.300 -0.168 0.000 1.078 151 R HN 0.028 nan 8.270 nan 0.000 0.516 152 K N 0.822 120.991 120.400 -0.385 0.000 3.096 152 K HA -0.172 4.148 4.320 -0.000 0.000 0.266 152 K C -0.324 176.104 176.600 -0.286 0.000 1.043 152 K CA 0.747 56.820 56.287 -0.356 0.000 0.758 152 K CB -1.887 30.613 32.500 -0.001 0.000 1.260 152 K HN 0.282 nan 8.250 nan 0.000 0.481 153 I N 0.851 121.128 120.570 -0.488 0.000 2.441 153 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 153 I C -0.079 175.985 176.117 -0.088 0.000 0.994 153 I CA -1.234 59.956 61.300 -0.184 0.000 1.144 153 I CB 1.578 39.486 38.000 -0.152 0.000 1.314 153 I HN -0.003 nan 8.210 nan 0.000 0.445 154 L N 6.805 128.113 121.223 0.142 0.000 2.356 154 L HA 0.499 4.839 4.340 -0.000 0.000 0.277 154 L C -1.314 175.620 176.870 0.107 0.000 0.996 154 L CA -0.277 54.667 54.840 0.172 0.000 0.822 154 L CB 1.504 43.624 42.059 0.102 0.000 1.256 154 L HN 0.401 nan 8.230 nan 0.000 0.413 155 F N 4.602 124.527 119.950 -0.041 0.000 2.375 155 F HA 0.546 5.073 4.527 -0.000 0.000 0.362 155 F C 1.079 176.856 175.800 -0.038 0.000 1.129 155 F CA -0.309 57.663 58.000 -0.046 0.000 1.154 155 F CB 1.397 40.370 39.000 -0.046 0.000 1.205 155 F HN 0.607 nan 8.300 nan 0.000 0.513 156 G N 3.579 112.062 108.800 -0.528 0.000 2.551 156 G HA2 0.319 4.279 3.960 -0.000 0.000 0.216 156 G HA3 0.319 4.279 3.960 -0.000 0.000 0.216 156 G C 1.003 175.546 174.900 -0.596 0.000 1.137 156 G CA 0.494 45.349 45.100 -0.409 0.000 0.798 156 G HN 1.310 nan 8.290 nan 0.000 0.536 157 G N -0.632 107.389 108.800 -1.299 0.000 2.550 157 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.277 157 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.277 157 G C 0.877 175.465 174.900 -0.519 0.000 1.190 157 G CA 0.416 44.951 45.100 -0.943 0.000 0.971 157 G HN 0.743 nan 8.290 nan 0.000 0.559 158 C N -0.089 118.939 119.300 -0.454 0.000 2.693 158 C HA 0.456 4.916 4.460 -0.000 0.000 0.286 158 C C 1.945 176.667 174.990 -0.447 0.000 1.277 158 C CA 0.763 59.447 59.018 -0.557 0.000 1.705 158 C CB -1.795 25.417 27.740 -0.881 0.000 1.879 158 C HN 0.499 nan 8.230 nan 0.000 0.607 159 F N 1.149 120.915 119.950 -0.307 0.000 2.387 159 F HA 0.343 4.870 4.527 -0.000 0.000 0.294 159 F C 1.102 176.970 175.800 0.114 0.000 1.093 159 F CA 0.800 58.764 58.000 -0.061 0.000 1.420 159 F CB 0.141 39.087 39.000 -0.090 0.000 1.086 159 F HN -0.035 nan 8.300 nan 0.000 0.531 160 I N 3.796 124.442 120.570 0.128 0.000 2.311 160 I HA 0.065 4.235 4.170 -0.000 0.000 0.297 160 I C -0.323 175.750 176.117 -0.073 0.000 1.131 160 I CA 0.237 61.557 61.300 0.034 0.000 1.289 160 I CB -0.206 37.776 38.000 -0.029 0.000 1.446 160 I HN 0.061 nan 8.210 nan 0.000 0.524 161 K N 8.648 128.977 120.400 -0.118 0.000 2.961 161 K HA 0.269 4.589 4.320 -0.000 0.000 0.187 161 K C -1.604 174.829 176.600 -0.279 0.000 1.110 161 K CA -1.412 54.775 56.287 -0.168 0.000 0.968 161 K CB 1.111 33.527 32.500 -0.141 0.000 1.287 161 K HN 0.291 nan 8.250 nan 0.000 0.578 162 P HA -0.164 nan 4.420 nan 0.000 0.220 162 P C 0.275 177.122 177.300 -0.756 0.000 1.144 162 P CA 1.393 64.100 63.100 -0.655 0.000 0.800 162 P CB 0.158 31.305 31.700 -0.923 0.000 0.772 163 Y N -1.177 119.091 120.300 -0.053 0.000 2.527 163 Y HA 0.573 5.123 4.550 -0.000 0.000 0.247 163 Y C 1.332 177.213 175.900 -0.032 0.000 1.138 163 Y CA -0.116 57.965 58.100 -0.033 0.000 1.228 163 Y CB 0.750 39.207 38.460 -0.004 0.000 1.252 163 Y HN -0.031 nan 8.280 nan 0.000 0.531 164 G N -0.450 108.358 108.800 0.014 0.000 2.402 164 G HA2 0.223 4.183 3.960 -0.000 0.000 0.301 164 G HA3 0.223 4.183 3.960 -0.000 0.000 0.301 164 G C -0.325 174.529 174.900 -0.077 0.000 1.615 164 G CA -0.888 44.214 45.100 0.003 0.000 0.889 164 G HN 0.059 nan 8.290 nan 0.000 0.647 165 L N 1.572 122.732 121.223 -0.105 0.000 2.610 165 L HA 0.233 4.573 4.340 -0.000 0.000 0.232 165 L C 2.218 179.126 176.870 0.063 0.000 1.149 165 L CA 0.888 55.643 54.840 -0.141 0.000 0.872 165 L CB -1.010 40.905 42.059 -0.241 0.000 0.992 165 L HN 1.305 nan 8.230 nan 0.000 0.447 166 G N 1.163 109.976 108.800 0.022 0.000 2.611 166 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.301 166 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.301 166 G C 0.278 175.217 174.900 0.066 0.000 1.233 166 G CA 0.255 45.216 45.100 -0.232 0.000 0.993 166 G HN 0.401 nan 8.290 nan 0.000 0.553 167 N N 1.613 120.243 118.700 -0.116 0.000 2.406 167 N HA 0.216 4.956 4.740 -0.000 0.000 0.274 167 N C 1.265 176.916 175.510 0.235 0.000 1.249 167 N CA 0.185 53.346 53.050 0.185 0.000 0.951 167 N CB -0.011 38.493 38.487 0.028 0.000 1.241 167 N HN 0.470 nan 8.380 nan 0.000 0.485 168 L N 2.439 123.817 121.223 0.259 0.000 2.629 168 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 168 L C 2.091 179.052 176.870 0.152 0.000 1.151 168 L CA -0.167 54.800 54.840 0.212 0.000 0.924 168 L CB -0.034 42.152 42.059 0.212 0.000 1.137 168 L HN 0.553 nan 8.230 nan 0.000 0.457 169 G N 0.096 108.986 108.800 0.150 0.000 2.469 169 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 169 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 169 G C 0.935 175.915 174.900 0.134 0.000 1.136 169 G CA 0.959 46.141 45.100 0.136 0.000 0.759 169 G HN 0.382 nan 8.290 nan 0.000 0.562 170 D N -0.083 120.392 120.400 0.125 0.000 2.563 170 D HA 0.362 5.002 4.640 -0.000 0.000 0.237 170 D C 0.902 177.200 176.300 -0.004 0.000 1.282 170 D CA -0.030 54.033 54.000 0.105 0.000 0.816 170 D CB 0.797 41.738 40.800 0.235 0.000 1.066 170 D HN 0.311 nan 8.370 nan 0.000 0.501 171 A N 1.194 124.007 122.820 -0.013 0.000 2.407 171 A HA 0.207 4.527 4.320 -0.000 0.000 0.248 171 A C 0.494 178.083 177.584 0.007 0.000 1.082 171 A CA -0.205 51.799 52.037 -0.056 0.000 0.785 171 A CB 0.466 19.533 19.000 0.113 0.000 1.020 171 A HN 0.011 nan 8.150 nan 0.000 0.489 172 N N 2.200 120.880 118.700 -0.034 0.000 2.936 172 N HA 0.120 4.860 4.740 -0.000 0.000 0.243 172 N C 0.324 175.909 175.510 0.126 0.000 1.149 172 N CA -0.399 52.667 53.050 0.027 0.000 0.914 172 N CB 0.506 38.985 38.487 -0.014 0.000 1.179 172 N HN 0.542 nan 8.380 nan 0.000 0.502 173 I N 2.492 123.171 120.570 0.182 0.000 2.454 173 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 173 I C 1.429 177.647 176.117 0.168 0.000 1.156 173 I CA 1.403 62.844 61.300 0.236 0.000 1.433 173 I CB 0.252 38.352 38.000 0.167 0.000 1.082 173 I HN 0.382 nan 8.210 nan 0.000 0.432 174 E N 0.383 120.652 120.200 0.115 0.000 2.107 174 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 174 E C 2.189 178.846 176.600 0.096 0.000 0.982 174 E CA 1.398 57.849 56.400 0.085 0.000 0.809 174 E CB -0.461 29.274 29.700 0.059 0.000 0.756 174 E HN 0.535 nan 8.360 nan 0.000 0.459 175 A N -0.217 122.666 122.820 0.106 0.000 2.095 175 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 175 A C 1.666 179.357 177.584 0.179 0.000 1.162 175 A CA 0.120 52.218 52.037 0.101 0.000 0.753 175 A CB -0.663 18.369 19.000 0.053 0.000 0.840 175 A HN 0.331 nan 8.150 nan 0.000 0.468 176 W N 2.269 123.572 121.300 0.005 0.000 2.304 176 W HA -0.161 4.499 4.660 -0.000 0.000 0.315 176 W C -1.011 175.506 176.519 -0.004 0.000 1.233 176 W CA 2.493 59.825 57.345 -0.022 0.000 1.261 176 W CB -1.408 27.991 29.460 -0.101 0.000 1.150 176 W HN 0.334 nan 8.180 nan 0.000 0.494 177 P HA -0.209 nan 4.420 nan 0.000 0.217 177 P C 1.623 179.005 177.300 0.136 0.000 1.150 177 P CA 2.208 65.378 63.100 0.117 0.000 0.832 177 P CB -0.261 31.466 31.700 0.044 0.000 0.787 178 K N 0.237 120.716 120.400 0.131 0.000 2.097 178 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 178 K C 2.129 178.802 176.600 0.121 0.000 1.050 178 K CA 1.401 57.746 56.287 0.096 0.000 0.938 178 K CB -0.157 32.382 32.500 0.065 0.000 0.718 178 K HN 0.004 nan 8.250 nan 0.000 0.442 179 S N 0.701 116.512 115.700 0.185 0.000 2.383 179 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 179 S C 2.023 176.829 174.600 0.344 0.000 1.026 179 S CA 1.081 59.402 58.200 0.202 0.000 0.981 179 S CB -0.119 63.238 63.200 0.262 0.000 0.818 179 S HN 0.490 nan 8.310 nan 0.000 0.472 180 A N 1.778 124.900 122.820 0.503 0.000 1.969 180 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 180 A C 2.074 179.791 177.584 0.221 0.000 1.169 180 A CA 1.232 53.552 52.037 0.471 0.000 0.635 180 A CB -0.347 18.846 19.000 0.321 0.000 0.810 180 A HN 0.201 nan 8.150 nan 0.000 0.445 181 K N -0.122 120.365 120.400 0.146 0.000 2.025 181 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 181 K C 1.868 178.501 176.600 0.054 0.000 1.049 181 K CA 1.505 57.836 56.287 0.073 0.000 0.933 181 K CB -0.783 31.748 32.500 0.051 0.000 0.714 181 K HN 0.384 nan 8.250 nan 0.000 0.438 182 L N 1.230 122.494 121.223 0.069 0.000 2.012 182 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 182 L C 2.361 179.257 176.870 0.044 0.000 1.073 182 L CA 1.470 56.343 54.840 0.054 0.000 0.748 182 L CB -0.821 41.286 42.059 0.081 0.000 0.891 182 L HN 0.220 nan 8.230 nan 0.000 0.431 183 L N -0.201 121.084 121.223 0.103 0.000 2.046 183 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 183 L C 2.584 179.466 176.870 0.021 0.000 1.077 183 L CA 2.130 57.030 54.840 0.101 0.000 0.747 183 L CB -0.780 41.333 42.059 0.089 0.000 0.896 183 L HN 0.403 nan 8.230 nan 0.000 0.432 184 K N -0.832 119.589 120.400 0.034 0.000 2.057 184 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 184 K C 2.103 178.662 176.600 -0.069 0.000 1.049 184 K CA 1.598 57.886 56.287 0.002 0.000 0.931 184 K CB -0.174 32.337 32.500 0.019 0.000 0.714 184 K HN 0.591 nan 8.250 nan 0.000 0.440 185 S N 0.279 115.923 115.700 -0.094 0.000 2.428 185 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 185 S C 1.892 176.339 174.600 -0.254 0.000 1.014 185 S CA 1.072 59.190 58.200 -0.135 0.000 0.957 185 S CB -0.033 63.105 63.200 -0.104 0.000 0.784 185 S HN 0.340 nan 8.310 nan 0.000 0.499 186 K N 0.458 120.627 120.400 -0.385 0.000 2.116 186 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 186 K C 0.143 176.144 176.600 -0.997 0.000 1.052 186 K CA 0.894 56.724 56.287 -0.762 0.000 0.952 186 K CB -0.120 31.707 32.500 -1.120 0.000 0.729 186 K HN 0.464 nan 8.250 nan 0.000 0.446 187 Y N -0.404 119.632 120.300 -0.440 0.000 2.699 187 Y HA 0.358 4.908 4.550 -0.000 0.000 0.282 187 Y C 1.194 176.933 175.900 -0.268 0.000 1.058 187 Y CA -0.568 57.231 58.100 -0.502 0.000 1.194 187 Y CB 0.843 38.955 38.460 -0.580 0.000 1.193 187 Y HN 0.145 nan 8.280 nan 0.000 0.562 188 G N 0.317 109.054 108.800 -0.106 0.000 2.598 188 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 188 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 188 G C 1.495 176.390 174.900 -0.008 0.000 1.131 188 G CA 0.259 45.334 45.100 -0.042 0.000 0.785 188 G HN 0.495 nan 8.290 nan 0.000 0.539 189 K N 0.215 120.604 120.400 -0.017 0.000 2.487 189 K HA 0.512 4.832 4.320 -0.000 0.000 0.192 189 K C 1.032 177.741 176.600 0.182 0.000 1.027 189 K CA 0.221 56.543 56.287 0.059 0.000 1.054 189 K CB 0.228 32.756 32.500 0.047 0.000 0.824 189 K HN 0.106 nan 8.250 nan 0.000 0.510 190 A N 2.186 125.123 122.820 0.194 0.000 2.511 190 A HA 0.016 4.336 4.320 -0.000 0.000 0.242 190 A C 0.885 178.585 177.584 0.193 0.000 1.069 190 A CA -0.163 52.072 52.037 0.330 0.000 0.763 190 A CB 0.505 19.670 19.000 0.275 0.000 1.001 190 A HN 0.394 nan 8.150 nan 0.000 0.498 191 K N 1.391 121.894 120.400 0.173 0.000 2.211 191 K HA 0.274 4.593 4.320 -0.000 0.000 0.201 191 K C -0.294 176.342 176.600 0.059 0.000 1.052 191 K CA 0.728 57.066 56.287 0.085 0.000 0.973 191 K CB -0.042 32.488 32.500 0.050 0.000 0.766 191 K HN 0.728 nan 8.250 nan 0.000 0.466 192 L N 0.915 122.179 121.223 0.069 0.000 2.472 192 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 192 L C -1.389 175.515 176.870 0.056 0.000 0.963 192 L CA -1.130 53.734 54.840 0.040 0.000 0.829 192 L CB 2.529 44.592 42.059 0.005 0.000 1.348 192 L HN -0.312 nan 8.230 nan 0.000 0.408 193 V N 3.091 123.024 119.914 0.031 0.000 2.444 193 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 193 V C -0.369 175.719 176.094 -0.010 0.000 1.022 193 V CA -0.636 61.675 62.300 0.018 0.000 0.850 193 V CB 2.296 34.122 31.823 0.006 0.000 0.992 193 V HN 0.413 nan 8.190 nan 0.000 0.426 194 V N 7.831 127.742 119.914 -0.005 0.000 2.328 194 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 194 V C -2.357 173.666 176.094 -0.118 0.000 1.021 194 V CA -1.743 60.554 62.300 -0.005 0.000 0.838 194 V CB 1.493 33.402 31.823 0.143 0.000 0.999 194 V HN 0.712 nan 8.190 nan 0.000 0.447 195 P HA 0.364 nan 4.420 nan 0.000 0.278 195 P C 0.663 177.875 177.300 -0.145 0.000 1.258 195 P CA -0.316 62.676 63.100 -0.180 0.000 0.811 195 P CB 1.134 32.783 31.700 -0.084 0.000 1.063 196 S N -0.536 114.984 115.700 -0.300 0.000 2.425 196 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 196 S C 0.813 175.107 174.600 -0.510 0.000 1.024 196 S CA 1.015 58.969 58.200 -0.409 0.000 0.951 196 S CB -0.496 62.284 63.200 -0.700 0.000 0.796 196 S HN 0.532 nan 8.310 nan 0.000 0.498 197 H N -0.077 119.011 119.070 0.030 0.000 2.767 197 H HA 0.494 5.050 4.556 -0.000 0.000 0.260 197 H C -0.299 175.099 175.328 0.116 0.000 1.172 197 H CA -0.153 55.916 56.048 0.035 0.000 1.048 197 H CB 0.475 30.203 29.762 -0.057 0.000 1.697 197 H HN 0.130 nan 8.280 nan 0.000 0.606 198 S N 0.487 116.319 115.700 0.221 0.000 2.667 198 S HA 0.314 4.784 4.470 -0.000 0.000 0.292 198 S C 0.022 174.698 174.600 0.127 0.000 1.126 198 S CA -0.960 57.364 58.200 0.208 0.000 0.881 198 S CB 2.825 66.141 63.200 0.195 0.000 1.132 198 S HN 0.078 nan 8.310 nan 0.000 0.492 199 E N 0.999 121.258 120.200 0.098 0.000 2.371 199 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 199 E C -0.169 176.405 176.600 -0.044 0.000 1.134 199 E CA -0.410 55.976 56.400 -0.024 0.000 0.919 199 E CB 0.550 30.262 29.700 0.020 0.000 1.025 199 E HN 0.350 nan 8.360 nan 0.000 0.438 200 V N 0.782 120.637 119.914 -0.099 0.000 2.843 200 V HA 0.409 4.529 4.120 -0.000 0.000 0.305 200 V C 0.947 177.031 176.094 -0.017 0.000 1.065 200 V CA 0.901 63.162 62.300 -0.065 0.000 1.116 200 V CB 0.888 32.664 31.823 -0.078 0.000 0.968 200 V HN 0.817 nan 8.190 nan 0.000 0.487 201 G N 2.688 111.483 108.800 -0.008 0.000 2.846 201 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 201 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 201 G C -1.282 173.624 174.900 0.010 0.000 1.242 201 G CA -0.150 44.955 45.100 0.009 0.000 0.800 201 G HN 0.662 nan 8.290 nan 0.000 0.538 202 D N -1.071 119.338 120.400 0.015 0.000 2.624 202 D HA 0.477 5.117 4.640 -0.000 0.000 0.257 202 D C 1.494 177.808 176.300 0.023 0.000 1.167 202 D CA 0.105 54.119 54.000 0.023 0.000 1.086 202 D CB 1.211 42.026 40.800 0.024 0.000 1.210 202 D HN 0.581 nan 8.370 nan 0.000 0.631 203 A N -0.142 122.697 122.820 0.032 0.000 2.186 203 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 203 A C 2.019 179.609 177.584 0.010 0.000 1.159 203 A CA 1.933 53.986 52.037 0.028 0.000 0.680 203 A CB -0.986 18.033 19.000 0.031 0.000 0.787 203 A HN 0.544 nan 8.150 nan 0.000 0.467 204 S N -0.223 115.480 115.700 0.005 0.000 2.453 204 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 204 S C 1.642 176.226 174.600 -0.027 0.000 1.005 204 S CA 0.929 59.126 58.200 -0.007 0.000 0.949 204 S CB -0.590 62.611 63.200 0.000 0.000 0.774 204 S HN 0.499 nan 8.310 nan 0.000 0.510 205 L N 0.727 121.931 121.223 -0.031 0.000 2.353 205 L HA 0.021 4.361 4.340 -0.000 0.000 0.220 205 L C 2.244 179.080 176.870 -0.056 0.000 1.133 205 L CA 0.777 55.575 54.840 -0.071 0.000 0.798 205 L CB -0.600 41.421 42.059 -0.063 0.000 0.922 205 L HN 0.367 nan 8.230 nan 0.000 0.445 206 L N -0.387 120.827 121.223 -0.015 0.000 2.131 206 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 206 L C 2.650 179.519 176.870 -0.002 0.000 1.087 206 L CA 1.068 55.919 54.840 0.018 0.000 0.767 206 L CB -0.493 41.586 42.059 0.033 0.000 0.917 206 L HN 0.261 nan 8.230 nan 0.000 0.441 207 K N 1.057 121.444 120.400 -0.022 0.000 2.025 207 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 207 K C 2.176 178.737 176.600 -0.064 0.000 1.049 207 K CA 1.086 57.353 56.287 -0.032 0.000 0.933 207 K CB -0.019 32.465 32.500 -0.027 0.000 0.714 207 K HN 0.217 nan 8.250 nan 0.000 0.438 208 L N 0.709 121.877 121.223 -0.092 0.000 2.079 208 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 208 L C 2.436 179.195 176.870 -0.186 0.000 1.081 208 L CA 1.637 56.390 54.840 -0.145 0.000 0.752 208 L CB -0.859 41.071 42.059 -0.216 0.000 0.896 208 L HN 0.278 nan 8.230 nan 0.000 0.433 209 T N 0.386 114.838 114.554 -0.171 0.000 2.746 209 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 209 T C 1.853 176.415 174.700 -0.230 0.000 1.039 209 T CA 1.297 63.271 62.100 -0.210 0.000 1.142 209 T CB -0.265 68.547 68.868 -0.093 0.000 0.866 209 T HN 0.144 nan 8.240 nan 0.000 0.444 210 L N 1.724 122.877 121.223 -0.116 0.000 2.042 210 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 210 L C 2.211 178.999 176.870 -0.136 0.000 1.076 210 L CA 1.810 56.594 54.840 -0.093 0.000 0.749 210 L CB -0.734 41.309 42.059 -0.026 0.000 0.893 210 L HN 0.291 nan 8.230 nan 0.000 0.432 211 E N -1.100 119.024 120.200 -0.128 0.000 2.072 211 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 211 E C 2.108 178.611 176.600 -0.162 0.000 0.985 211 E CA 1.087 57.416 56.400 -0.118 0.000 0.801 211 E CB -0.219 29.427 29.700 -0.090 0.000 0.750 211 E HN 0.574 nan 8.360 nan 0.000 0.452 212 Q N 0.384 120.047 119.800 -0.227 0.000 2.084 212 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 212 Q C 2.224 178.002 176.000 -0.371 0.000 0.978 212 Q CA 1.378 57.014 55.803 -0.279 0.000 0.844 212 Q CB -0.341 28.192 28.738 -0.342 0.000 0.898 212 Q HN 0.268 nan 8.270 nan 0.000 0.426 213 A N 0.463 122.986 122.820 -0.496 0.000 1.858 213 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 213 A C 2.473 179.912 177.584 -0.242 0.000 1.190 213 A CA 1.636 53.343 52.037 -0.549 0.000 0.617 213 A CB -0.892 17.737 19.000 -0.618 0.000 0.827 213 A HN 0.188 nan 8.150 nan 0.000 0.443 214 V N 0.581 120.396 119.914 -0.164 0.000 2.252 214 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 214 V C 2.597 178.642 176.094 -0.082 0.000 1.056 214 V CA 2.667 64.915 62.300 -0.087 0.000 1.022 214 V CB -0.778 31.006 31.823 -0.066 0.000 0.641 214 V HN 0.740 nan 8.190 nan 0.000 0.445 215 K N 0.153 120.492 120.400 -0.101 0.000 2.044 215 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 215 K C 2.190 178.746 176.600 -0.073 0.000 1.049 215 K CA 1.956 58.196 56.287 -0.077 0.000 0.927 215 K CB -0.833 31.617 32.500 -0.084 0.000 0.713 215 K HN 0.488 nan 8.250 nan 0.000 0.443 216 G N 1.559 110.291 108.800 -0.114 0.000 2.505 216 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 216 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 216 G C 1.404 176.284 174.900 -0.033 0.000 1.145 216 G CA 1.174 46.220 45.100 -0.090 0.000 0.761 216 G HN 0.341 nan 8.290 nan 0.000 0.571 217 L N 0.931 122.137 121.223 -0.027 0.000 2.023 217 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 217 L C 2.400 179.271 176.870 0.002 0.000 1.073 217 L CA 2.075 56.918 54.840 0.006 0.000 0.745 217 L CB -1.010 41.058 42.059 0.015 0.000 0.900 217 L HN 0.254 nan 8.230 nan 0.000 0.435 218 N N -0.192 118.502 118.700 -0.009 0.000 2.021 218 N HA -0.263 4.477 4.740 -0.000 0.000 0.198 218 N C 1.551 177.059 175.510 -0.003 0.000 1.041 218 N CA 1.621 54.667 53.050 -0.007 0.000 0.862 218 N CB -0.275 38.204 38.487 -0.014 0.000 1.048 218 N HN 0.275 nan 8.380 nan 0.000 0.427 219 E N 0.387 120.582 120.200 -0.008 0.000 2.501 219 E HA -0.042 4.308 4.350 -0.000 0.000 0.203 219 E C -0.052 176.552 176.600 0.008 0.000 1.072 219 E CA 0.152 56.551 56.400 -0.002 0.000 0.885 219 E CB -0.250 29.445 29.700 -0.008 0.000 0.813 219 E HN 0.435 nan 8.360 nan 0.000 0.556 220 S N 0.000 115.707 115.700 0.012 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.212 58.200 0.020 0.000 1.107 220 S CB 0.000 63.218 63.200 0.030 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517