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 1bc2_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XAVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.749 174.700 0.082 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.879 68.868 0.019 0.000 0.612 8 V N 4.177 124.159 119.914 0.113 0.000 2.443 8 V HA 0.724 4.844 4.120 -0.000 0.000 0.293 8 V C -0.361 175.812 176.094 0.131 0.000 1.021 8 V CA -0.911 61.473 62.300 0.140 0.000 0.848 8 V CB 1.316 33.189 31.823 0.083 0.000 0.998 8 V HN 0.888 nan 8.190 nan 0.000 0.424 9 I N 3.034 123.697 120.570 0.154 0.000 2.433 9 I HA 0.754 4.923 4.170 -0.000 0.000 0.292 9 I C -0.297 175.856 176.117 0.061 0.000 1.001 9 I CA 0.106 61.455 61.300 0.081 0.000 1.119 9 I CB 1.469 39.491 38.000 0.037 0.000 1.289 9 I HN 0.503 nan 8.210 nan 0.000 0.438 10 K N 3.961 124.384 120.400 0.039 0.000 2.270 10 K HA 0.579 4.898 4.320 -0.000 0.000 0.248 10 K C -0.861 175.748 176.600 0.015 0.000 1.076 10 K CA -1.100 55.209 56.287 0.036 0.000 0.957 10 K CB 0.640 33.163 32.500 0.039 0.000 1.400 10 K HN 0.829 nan 8.250 nan 0.000 0.573 11 N N -0.049 118.661 118.700 0.016 0.000 2.381 11 N HA 0.125 4.865 4.740 -0.000 0.000 0.294 11 N C -0.070 175.445 175.510 0.007 0.000 1.216 11 N CA -0.655 52.398 53.050 0.006 0.000 0.803 11 N CB 0.660 39.150 38.487 0.006 0.000 1.372 11 N HN 0.370 nan 8.380 nan 0.000 0.500 12 E N -0.602 119.599 120.200 0.002 0.000 2.208 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 12 E C 0.768 177.371 176.600 0.005 0.000 1.014 12 E CA 2.382 58.783 56.400 0.002 0.000 0.819 12 E CB -0.618 29.081 29.700 -0.002 0.000 0.735 12 E HN 0.773 nan 8.360 nan 0.000 0.469 13 T N -1.870 112.688 114.554 0.007 0.000 3.044 13 T HA 0.243 4.592 4.350 -0.000 0.000 0.255 13 T C 1.535 176.242 174.700 0.012 0.000 1.073 13 T CA 0.638 62.742 62.100 0.008 0.000 1.125 13 T CB 0.258 69.130 68.868 0.007 0.000 0.908 13 T HN 0.416 nan 8.240 nan 0.000 0.480 14 G N 1.539 110.351 108.800 0.019 0.000 2.175 14 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 14 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 14 G C 1.057 175.979 174.900 0.036 0.000 0.982 14 G CA 0.898 46.013 45.100 0.026 0.000 0.641 14 G HN 0.639 nan 8.290 nan 0.000 0.527 15 T N -1.466 113.110 114.554 0.036 0.000 3.023 15 T HA 0.473 4.822 4.350 -0.000 0.000 0.266 15 T C 1.000 175.749 174.700 0.081 0.000 1.093 15 T CA 1.090 63.220 62.100 0.050 0.000 1.129 15 T CB 0.357 69.247 68.868 0.037 0.000 0.899 15 T HN 0.559 nan 8.240 nan 0.000 0.491 16 I N 2.115 122.728 120.570 0.072 0.000 2.447 16 I HA 0.470 4.639 4.170 -0.000 0.000 0.287 16 I C -0.512 175.652 176.117 0.080 0.000 1.023 16 I CA -0.884 60.468 61.300 0.087 0.000 1.083 16 I CB 2.197 40.234 38.000 0.062 0.000 1.245 16 I HN 0.221 nan 8.210 nan 0.000 0.434 17 S N 6.799 122.562 115.700 0.106 0.000 2.599 17 S HA 0.821 5.290 4.470 -0.000 0.000 0.287 17 S C -0.935 173.754 174.600 0.148 0.000 1.105 17 S CA -0.724 57.541 58.200 0.107 0.000 0.899 17 S CB 2.338 65.598 63.200 0.100 0.000 1.100 17 S HN 0.477 nan 8.310 nan 0.000 0.482 18 I N 1.928 122.601 120.570 0.173 0.000 2.500 18 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 18 I C -0.769 175.576 176.117 0.381 0.000 1.063 18 I CA -0.411 61.052 61.300 0.271 0.000 1.062 18 I CB 2.346 40.472 38.000 0.210 0.000 1.223 18 I HN 0.653 nan 8.210 nan 0.000 0.435 19 S N 5.092 120.991 115.700 0.332 0.000 2.454 19 S HA 0.362 4.831 4.470 -0.000 0.000 0.306 19 S C -0.511 174.132 174.600 0.071 0.000 1.100 19 S CA -0.629 57.689 58.200 0.197 0.000 1.087 19 S CB 1.728 64.973 63.200 0.075 0.000 1.019 19 S HN 0.597 nan 8.310 nan 0.000 0.480 20 Q N 2.741 122.331 119.800 -0.352 0.000 2.296 20 Q HA 0.303 4.643 4.340 -0.000 0.000 0.262 20 Q C 0.213 175.904 176.000 -0.515 0.000 0.981 20 Q CA -0.164 55.043 55.803 -0.992 0.000 0.905 20 Q CB 0.425 28.246 28.738 -1.528 0.000 1.186 20 Q HN 0.759 nan 8.270 nan 0.000 0.399 21 L N 3.245 124.200 121.223 -0.446 0.000 2.202 21 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 21 L C 0.154 176.843 176.870 -0.302 0.000 1.083 21 L CA 0.753 55.419 54.840 -0.289 0.000 0.790 21 L CB 0.010 41.926 42.059 -0.239 0.000 0.942 21 L HN 0.817 nan 8.230 nan 0.000 0.452 22 N N -2.992 115.474 118.700 -0.391 0.000 3.387 22 N HA 0.032 4.772 4.740 -0.000 0.000 0.294 22 N C 0.223 175.561 175.510 -0.286 0.000 1.519 22 N CA -0.489 52.388 53.050 -0.288 0.000 0.875 22 N CB 0.388 38.742 38.487 -0.221 0.000 1.657 22 N HN -0.188 nan 8.380 nan 0.000 0.527 23 K N -0.848 119.482 120.400 -0.118 0.000 2.071 23 K HA -0.236 4.084 4.320 -0.000 0.000 0.217 23 K C 0.273 176.899 176.600 0.044 0.000 1.054 23 K CA 2.149 58.428 56.287 -0.013 0.000 0.937 23 K CB -0.609 31.930 32.500 0.066 0.000 0.719 23 K HN 0.471 nan 8.250 nan 0.000 0.454 24 N N -0.042 118.663 118.700 0.007 0.000 2.171 24 N HA 0.133 4.873 4.740 -0.000 0.000 0.212 24 N C -1.008 174.510 175.510 0.013 0.000 1.184 24 N CA 0.019 53.109 53.050 0.067 0.000 0.888 24 N CB 1.294 39.838 38.487 0.095 0.000 1.038 24 N HN -0.033 nan 8.380 nan 0.000 0.517 25 V N 1.288 121.095 119.914 -0.178 0.000 2.417 25 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 25 V C -0.919 175.099 176.094 -0.126 0.000 1.024 25 V CA -0.698 61.498 62.300 -0.174 0.000 0.861 25 V CB 1.312 32.867 31.823 -0.446 0.000 0.985 25 V HN 0.048 nan 8.190 nan 0.000 0.436 26 W N 2.416 123.649 121.300 -0.112 0.000 2.962 26 W HA 0.755 5.414 4.660 -0.001 0.000 0.341 26 W C -0.782 175.714 176.519 -0.038 0.000 1.155 26 W CA -0.817 56.508 57.345 -0.033 0.000 1.165 26 W CB 1.819 31.316 29.460 0.062 0.000 1.435 26 W HN 0.259 nan 8.180 nan 0.000 0.546 27 V N 2.103 122.147 119.914 0.216 0.000 2.417 27 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 27 V C -0.464 175.722 176.094 0.154 0.000 1.024 27 V CA -0.898 61.452 62.300 0.084 0.000 0.861 27 V CB 0.855 32.685 31.823 0.010 0.000 0.985 27 V HN 0.576 nan 8.190 nan 0.000 0.436 28 H N 1.430 120.550 119.070 0.082 0.000 2.458 28 H HA 0.819 5.375 4.556 -0.001 0.000 0.330 28 H C -0.613 174.748 175.328 0.056 0.000 1.111 28 H CA -0.615 55.477 56.048 0.073 0.000 1.245 28 H CB 1.533 31.322 29.762 0.045 0.000 1.456 28 H HN 0.477 nan 8.280 nan 0.000 0.488 29 T N 3.731 118.415 114.554 0.218 0.000 2.921 29 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 29 T C -0.913 173.920 174.700 0.223 0.000 1.013 29 T CA -0.868 61.335 62.100 0.173 0.000 0.990 29 T CB 1.412 70.352 68.868 0.120 0.000 1.023 29 T HN 0.716 nan 8.240 nan 0.000 0.447 30 E N 1.635 122.004 120.200 0.281 0.000 2.317 30 E HA 0.609 4.958 4.350 -0.000 0.000 0.270 30 E C -0.979 175.863 176.600 0.403 0.000 0.885 30 E CA -0.719 55.869 56.400 0.313 0.000 0.760 30 E CB 1.763 31.678 29.700 0.358 0.000 1.227 30 E HN 0.423 nan 8.360 nan 0.000 0.434 31 L N 1.644 122.995 121.223 0.214 0.000 2.289 31 L HA 0.828 5.168 4.340 -0.000 0.000 0.285 31 L C 0.562 177.286 176.870 -0.244 0.000 1.049 31 L CA -0.361 54.514 54.840 0.058 0.000 0.804 31 L CB 1.237 43.300 42.059 0.007 0.000 1.195 31 L HN 0.648 nan 8.230 nan 0.000 0.428 39 V N 2.948 122.759 119.914 -0.173 0.000 2.459 39 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 39 V C -2.117 174.129 176.094 0.253 0.000 1.029 39 V CA -1.744 60.570 62.300 0.023 0.000 0.874 39 V CB 2.072 33.922 31.823 0.046 0.000 0.985 39 V HN 0.620 nan 8.190 nan 0.000 0.438 40 P HA 0.211 nan 4.420 nan 0.000 0.279 40 P C -0.739 176.932 177.300 0.617 0.000 1.239 40 P CA -0.135 63.208 63.100 0.404 0.000 0.789 40 P CB 1.473 33.318 31.700 0.242 0.000 0.933 41 S N 2.482 118.464 115.700 0.470 0.000 2.532 41 S HA 0.425 4.895 4.470 -0.000 0.000 0.299 41 S C -0.591 173.968 174.600 -0.068 0.000 1.105 41 S CA -0.722 57.520 58.200 0.069 0.000 1.018 41 S CB 0.243 63.322 63.200 -0.202 0.000 1.021 41 S HN 0.282 nan 8.310 nan 0.000 0.483 42 N N 1.898 120.461 118.700 -0.229 0.000 2.466 42 N HA 0.764 5.503 4.740 -0.000 0.000 0.294 42 N C 0.022 175.290 175.510 -0.404 0.000 1.129 42 N CA -0.359 52.541 53.050 -0.249 0.000 0.931 42 N CB 1.733 40.115 38.487 -0.175 0.000 1.193 42 N HN 0.802 nan 8.380 nan 0.000 0.500 43 G N -0.357 108.029 108.800 -0.690 0.000 2.649 43 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 43 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 43 G C -1.508 173.015 174.900 -0.629 0.000 1.426 43 G CA -0.567 44.067 45.100 -0.778 0.000 0.794 43 G HN 0.321 nan 8.290 nan 0.000 0.483 44 L N -0.232 120.857 121.223 -0.224 0.000 2.330 44 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 44 L C -0.540 176.407 176.870 0.128 0.000 1.013 44 L CA -1.224 53.596 54.840 -0.033 0.000 0.816 44 L CB 2.198 44.231 42.059 -0.044 0.000 1.287 44 L HN 0.232 nan 8.230 nan 0.000 0.435 45 V N 3.566 123.551 119.914 0.118 0.000 2.443 45 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 45 V C -0.247 175.818 176.094 -0.048 0.000 1.021 45 V CA -0.385 61.937 62.300 0.036 0.000 0.848 45 V CB 1.790 33.635 31.823 0.038 0.000 0.998 45 V HN 0.469 nan 8.190 nan 0.000 0.424 46 L N 4.162 125.302 121.223 -0.138 0.000 2.280 46 L HA 0.538 4.877 4.340 -0.000 0.000 0.287 46 L C -0.011 176.712 176.870 -0.245 0.000 1.023 46 L CA -0.468 54.286 54.840 -0.143 0.000 0.819 46 L CB 1.464 43.455 42.059 -0.114 0.000 1.212 46 L HN 0.534 nan 8.230 nan 0.000 0.420 47 N N 2.477 121.021 118.700 -0.259 0.000 2.437 47 N HA 0.207 4.947 4.740 -0.000 0.000 0.243 47 N C -0.278 175.160 175.510 -0.119 0.000 1.041 47 N CA -0.177 52.669 53.050 -0.340 0.000 0.940 47 N CB 0.872 39.097 38.487 -0.436 0.000 1.133 47 N HN 0.706 nan 8.380 nan 0.000 0.506 48 T N -0.368 114.132 114.554 -0.090 0.000 2.938 48 T HA 0.317 4.667 4.350 -0.000 0.000 0.285 48 T C 1.358 176.066 174.700 0.013 0.000 1.028 48 T CA -0.204 61.897 62.100 0.001 0.000 1.005 48 T CB 0.727 69.628 68.868 0.054 0.000 1.157 48 T HN 0.319 nan 8.240 nan 0.000 0.550 49 S N -0.111 115.613 115.700 0.040 0.000 2.447 49 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 49 S C 0.987 175.609 174.600 0.037 0.000 1.006 49 S CA 0.391 58.614 58.200 0.038 0.000 0.957 49 S CB -0.551 62.673 63.200 0.040 0.000 0.773 49 S HN 0.768 nan 8.310 nan 0.000 0.507 50 K N 1.485 121.913 120.400 0.047 0.000 2.861 50 K HA 0.510 4.830 4.320 -0.000 0.000 0.210 50 K C 0.317 176.939 176.600 0.035 0.000 1.112 50 K CA 0.035 56.352 56.287 0.050 0.000 1.076 50 K CB 0.690 33.235 32.500 0.074 0.000 0.853 50 K HN 0.467 nan 8.250 nan 0.000 0.463 51 G N 0.785 109.587 108.800 0.002 0.000 2.462 51 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.685 51 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.685 51 G C -1.344 173.499 174.900 -0.095 0.000 1.295 51 G CA -1.176 43.905 45.100 -0.032 0.000 0.941 51 G HN 0.076 nan 8.290 nan 0.000 0.554 52 L N -0.307 120.838 121.223 -0.129 0.000 2.307 52 L HA 0.694 5.034 4.340 -0.000 0.000 0.282 52 L C 0.162 176.895 176.870 -0.228 0.000 1.051 52 L CA -1.116 53.599 54.840 -0.207 0.000 0.804 52 L CB 1.696 43.633 42.059 -0.203 0.000 1.197 52 L HN 0.443 nan 8.230 nan 0.000 0.431 53 V N 4.286 124.028 119.914 -0.286 0.000 2.483 53 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 53 V C -0.289 175.667 176.094 -0.231 0.000 1.027 53 V CA -0.522 61.560 62.300 -0.364 0.000 0.855 53 V CB 1.947 33.334 31.823 -0.726 0.000 0.995 53 V HN 0.388 nan 8.190 nan 0.000 0.424 54 L N 4.945 126.074 121.223 -0.158 0.000 2.344 54 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 54 L C -0.070 176.788 176.870 -0.020 0.000 1.035 54 L CA -0.312 54.498 54.840 -0.051 0.000 0.807 54 L CB 1.989 44.026 42.059 -0.038 0.000 1.237 54 L HN 0.395 nan 8.230 nan 0.000 0.442 55 V N 2.757 122.693 119.914 0.036 0.000 2.313 55 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 55 V C -0.953 175.170 176.094 0.048 0.000 1.017 55 V CA -0.651 61.660 62.300 0.018 0.000 0.823 55 V CB 0.711 32.528 31.823 -0.010 0.000 1.010 55 V HN 0.827 nan 8.190 nan 0.000 0.443 56 D N 2.427 122.842 120.400 0.025 0.000 10.788 56 D HA -0.143 4.497 4.640 -0.000 0.000 0.346 56 D C 0.459 176.795 176.300 0.061 0.000 3.133 56 D CA 1.039 55.038 54.000 -0.001 0.000 2.671 56 D CB 0.005 40.766 40.800 -0.065 0.000 1.209 56 D HN 0.751 nan 8.370 nan 0.000 0.941 57 S N 0.102 115.782 115.700 -0.033 0.000 3.651 57 S HA 0.727 5.197 4.470 -0.000 0.000 0.201 57 S C 0.507 175.082 174.600 -0.041 0.000 1.028 57 S CA 0.587 58.753 58.200 -0.056 0.000 1.564 57 S CB 1.614 64.766 63.200 -0.081 0.000 0.787 57 S HN 0.641 nan 8.310 nan 0.000 0.627 58 S N -1.897 113.762 115.700 -0.068 0.000 2.794 58 S HA 0.449 4.919 4.470 -0.000 0.000 0.299 58 S C -0.113 174.460 174.600 -0.044 0.000 1.179 58 S CA -0.653 57.514 58.200 -0.056 0.000 0.838 58 S CB -0.028 63.210 63.200 0.063 0.000 1.206 58 S HN 0.656 nan 8.310 nan 0.000 0.523 59 W N 1.995 123.326 121.300 0.052 0.000 2.308 59 W HA -0.061 4.599 4.660 -0.000 0.000 0.301 59 W C 0.818 177.378 176.519 0.069 0.000 1.220 59 W CA 1.563 58.947 57.345 0.064 0.000 1.240 59 W CB -0.273 29.231 29.460 0.073 0.000 1.142 59 W HN 0.774 nan 8.180 nan 0.000 0.521 60 D N -4.172 116.387 120.400 0.264 0.000 2.759 60 D HA 0.054 4.694 4.640 -0.000 0.000 0.321 60 D C 0.349 176.718 176.300 0.116 0.000 1.267 60 D CA -0.573 53.536 54.000 0.182 0.000 0.933 60 D CB 0.098 40.999 40.800 0.169 0.000 1.431 60 D HN -0.308 nan 8.370 nan 0.000 0.504 61 D N -0.638 119.818 120.400 0.093 0.000 2.183 61 D HA -0.109 4.530 4.640 -0.000 0.000 0.203 61 D C 1.493 177.821 176.300 0.045 0.000 0.969 61 D CA 0.880 54.916 54.000 0.059 0.000 0.842 61 D CB 0.250 41.081 40.800 0.052 0.000 0.957 61 D HN 0.416 nan 8.370 nan 0.000 0.484 62 K N 0.854 121.286 120.400 0.053 0.000 2.001 62 K HA -0.082 4.237 4.320 -0.000 0.000 0.208 62 K C 2.323 178.948 176.600 0.042 0.000 1.048 62 K CA 0.651 56.963 56.287 0.041 0.000 0.932 62 K CB -0.089 32.435 32.500 0.040 0.000 0.715 62 K HN 0.060 nan 8.250 nan 0.000 0.437 63 L N 0.507 121.771 121.223 0.068 0.000 2.056 63 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 63 L C 2.458 179.353 176.870 0.042 0.000 1.078 63 L CA 1.445 56.331 54.840 0.076 0.000 0.749 63 L CB -0.506 41.643 42.059 0.150 0.000 0.901 63 L HN 0.306 nan 8.230 nan 0.000 0.433 64 T N -0.620 113.954 114.554 0.033 0.000 2.708 64 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 64 T C 1.910 176.592 174.700 -0.030 0.000 1.037 64 T CA 1.488 63.579 62.100 -0.015 0.000 1.146 64 T CB -0.099 68.762 68.868 -0.012 0.000 0.865 64 T HN 0.230 nan 8.240 nan 0.000 0.435 65 K N 0.956 121.349 120.400 -0.010 0.000 2.032 65 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 65 K C 2.386 178.972 176.600 -0.022 0.000 1.048 65 K CA 1.733 58.011 56.287 -0.016 0.000 0.927 65 K CB -0.140 32.358 32.500 -0.005 0.000 0.712 65 K HN 0.416 nan 8.250 nan 0.000 0.441 66 E N 0.466 120.659 120.200 -0.012 0.000 2.085 66 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 66 E C 2.096 178.678 176.600 -0.030 0.000 0.994 66 E CA 1.168 57.560 56.400 -0.014 0.000 0.801 66 E CB -0.114 29.586 29.700 0.001 0.000 0.743 66 E HN 0.276 nan 8.360 nan 0.000 0.453 67 L N 1.130 122.327 121.223 -0.043 0.000 1.989 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 67 L C 2.152 178.969 176.870 -0.089 0.000 1.071 67 L CA 1.763 56.553 54.840 -0.082 0.000 0.749 67 L CB -0.532 41.435 42.059 -0.153 0.000 0.890 67 L HN 0.248 nan 8.230 nan 0.000 0.431 68 I N -0.348 120.171 120.570 -0.085 0.000 2.163 68 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 68 I C 2.488 178.575 176.117 -0.049 0.000 1.085 68 I CA 1.378 62.635 61.300 -0.071 0.000 1.347 68 I CB -0.556 37.407 38.000 -0.061 0.000 1.044 68 I HN 0.340 nan 8.210 nan 0.000 0.408 69 E N 0.292 120.467 120.200 -0.042 0.000 2.160 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 69 E C 2.065 178.638 176.600 -0.045 0.000 0.991 69 E CA 1.376 57.754 56.400 -0.036 0.000 0.810 69 E CB -0.302 29.380 29.700 -0.030 0.000 0.742 69 E HN 0.554 nan 8.360 nan 0.000 0.466 70 M N 0.845 120.414 119.600 -0.052 0.000 2.077 70 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 70 M C 2.428 178.673 176.300 -0.092 0.000 1.070 70 M CA 1.711 56.968 55.300 -0.071 0.000 1.125 70 M CB -0.057 32.505 32.600 -0.063 0.000 1.339 70 M HN 0.069 nan 8.290 nan 0.000 0.409 71 V N -1.693 118.191 119.914 -0.050 0.000 2.427 71 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 71 V C 1.711 177.864 176.094 0.098 0.000 1.051 71 V CA 2.046 64.371 62.300 0.043 0.000 1.048 71 V CB -1.343 30.547 31.823 0.111 0.000 0.666 71 V HN 0.554 nan 8.190 nan 0.000 0.456 72 E N 0.778 120.994 120.200 0.026 0.000 2.110 72 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 72 E C 2.233 178.828 176.600 -0.009 0.000 0.988 72 E CA 1.578 57.992 56.400 0.023 0.000 0.804 72 E CB -0.164 29.533 29.700 -0.005 0.000 0.745 72 E HN 0.753 nan 8.360 nan 0.000 0.458 73 K N 1.687 122.055 120.400 -0.053 0.000 2.057 73 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 73 K C 2.169 178.683 176.600 -0.142 0.000 1.050 73 K CA 1.363 57.602 56.287 -0.080 0.000 0.935 73 K CB 0.047 32.498 32.500 -0.083 0.000 0.715 73 K HN -0.124 nan 8.250 nan 0.000 0.439 74 K N -0.278 119.969 120.400 -0.255 0.000 2.026 74 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 74 K C 1.354 177.624 176.600 -0.549 0.000 1.048 74 K CA 1.610 57.596 56.287 -0.502 0.000 0.929 74 K CB -0.086 31.898 32.500 -0.860 0.000 0.713 74 K HN 0.139 nan 8.250 nan 0.000 0.439 75 F N 1.361 121.224 119.950 -0.146 0.000 2.765 75 F HA 0.189 4.716 4.527 0.001 0.000 0.302 75 F C 0.164 175.921 175.800 -0.070 0.000 1.111 75 F CA -0.149 57.783 58.000 -0.114 0.000 1.359 75 F CB 0.273 39.187 39.000 -0.142 0.000 1.097 75 F HN 0.024 nan 8.300 nan 0.000 0.577 76 Q N 1.047 120.878 119.800 0.052 0.000 2.434 76 Q HA -0.234 4.106 4.340 -0.000 0.000 0.299 76 Q C -0.425 175.601 176.000 0.044 0.000 1.286 76 Q CA 1.022 56.842 55.803 0.027 0.000 0.872 76 Q CB -1.677 27.066 28.738 0.008 0.000 1.193 76 Q HN 0.531 nan 8.270 nan 0.000 0.466 77 K N -0.091 120.343 120.400 0.058 0.000 2.399 77 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 77 K C 0.017 176.625 176.600 0.015 0.000 1.049 77 K CA -1.064 55.243 56.287 0.034 0.000 0.890 77 K CB 1.749 34.267 32.500 0.030 0.000 1.430 77 K HN 0.210 nan 8.250 nan 0.000 0.459 78 R N -0.283 120.216 120.500 -0.002 0.000 2.604 78 R HA 0.433 4.772 4.340 -0.000 0.000 0.287 78 R C -0.973 175.305 176.300 -0.036 0.000 0.970 78 R CA -0.684 55.408 56.100 -0.014 0.000 0.946 78 R CB 1.214 31.508 30.300 -0.010 0.000 1.127 78 R HN 0.225 nan 8.270 nan 0.000 0.473 79 V N 3.735 123.621 119.914 -0.046 0.000 2.415 79 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 79 V C 1.302 177.360 176.094 -0.060 0.000 1.042 79 V CA 0.426 62.682 62.300 -0.073 0.000 1.000 79 V CB 0.731 32.508 31.823 -0.076 0.000 1.015 79 V HN 1.115 nan 8.190 nan 0.000 0.478 80 T N 0.984 115.497 114.554 -0.069 0.000 3.010 80 T HA 0.149 4.498 4.350 -0.000 0.000 0.252 80 T C 0.262 174.949 174.700 -0.023 0.000 1.047 80 T CA 0.187 62.269 62.100 -0.030 0.000 1.140 80 T CB 0.211 69.083 68.868 0.007 0.000 0.885 80 T HN 0.593 nan 8.240 nan 0.000 0.464 81 D N -0.413 119.939 120.400 -0.080 0.000 2.581 81 D HA 0.703 5.343 4.640 -0.000 0.000 0.232 81 D C -1.611 174.649 176.300 -0.066 0.000 1.143 81 D CA -0.547 53.442 54.000 -0.017 0.000 0.881 81 D CB 2.773 43.620 40.800 0.079 0.000 1.500 81 D HN 0.094 nan 8.370 nan 0.000 0.458 82 V N 1.367 121.301 119.914 0.032 0.000 2.733 82 V HA 0.427 4.546 4.120 -0.000 0.000 0.306 82 V C -0.760 175.396 176.094 0.104 0.000 1.084 82 V CA -0.679 61.628 62.300 0.011 0.000 0.905 82 V CB 1.886 33.692 31.823 -0.028 0.000 1.010 82 V HN 0.477 nan 8.190 nan 0.000 0.424 83 I N 5.275 125.890 120.570 0.076 0.000 2.339 83 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 83 I C -0.648 175.492 176.117 0.040 0.000 0.994 83 I CA -0.524 60.838 61.300 0.103 0.000 1.191 83 I CB 1.448 39.503 38.000 0.093 0.000 1.343 83 I HN 0.336 nan 8.210 nan 0.000 0.458 84 I N 6.094 126.680 120.570 0.026 0.000 2.304 84 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 84 I C 1.590 177.696 176.117 -0.019 0.000 1.018 84 I CA -0.045 61.234 61.300 -0.036 0.000 1.260 84 I CB 1.134 39.095 38.000 -0.064 0.000 1.390 84 I HN 0.655 nan 8.210 nan 0.000 0.475 85 T N 2.874 117.411 114.554 -0.029 0.000 3.055 85 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 85 T C 0.592 175.373 174.700 0.136 0.000 1.111 85 T CA 0.883 63.016 62.100 0.054 0.000 1.118 85 T CB -0.108 68.815 68.868 0.091 0.000 0.909 85 T HN 0.754 nan 8.240 nan 0.000 0.501 86 H N -2.109 116.914 119.070 -0.078 0.000 2.904 86 H HA 0.517 5.072 4.556 -0.000 0.000 0.290 86 H C -0.919 174.318 175.328 -0.151 0.000 1.437 86 H CA -0.507 55.470 56.048 -0.118 0.000 1.147 86 H CB 1.023 30.701 29.762 -0.138 0.000 1.824 86 H HN 0.041 nan 8.280 nan 0.000 0.505 87 A N 1.267 124.021 122.820 -0.109 0.000 2.648 87 A HA 0.190 4.510 4.320 -0.000 0.000 0.269 87 A C -0.261 177.277 177.584 -0.076 0.000 1.392 87 A CA -0.171 51.780 52.037 -0.144 0.000 1.019 87 A CB -1.422 17.565 19.000 -0.023 0.000 1.009 87 A HN 0.578 nan 8.150 nan 0.000 0.565 88 H N -1.929 117.009 119.070 -0.221 0.000 2.533 88 H HA 0.463 5.019 4.556 -0.000 0.000 0.343 88 H C 1.541 176.714 175.328 -0.260 0.000 1.160 88 H CA -0.544 55.448 56.048 -0.093 0.000 1.218 88 H CB 1.789 31.627 29.762 0.127 0.000 1.566 88 H HN 0.297 nan 8.280 nan 0.000 0.522 89 A N 1.582 124.443 122.820 0.068 0.000 1.915 89 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 89 A C 1.909 179.406 177.584 -0.145 0.000 1.198 89 A CA 2.255 54.317 52.037 0.041 0.000 0.647 89 A CB -0.593 18.593 19.000 0.309 0.000 0.825 89 A HN 0.943 nan 8.150 nan 0.000 0.456 90 D N -1.307 118.886 120.400 -0.346 0.000 2.309 90 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 90 D C 1.723 177.695 176.300 -0.546 0.000 0.968 90 D CA 0.962 54.450 54.000 -0.855 0.000 0.882 90 D CB -0.285 39.719 40.800 -1.327 0.000 0.918 90 D HN 0.422 nan 8.370 nan 0.000 0.503 91 R N 0.073 120.318 120.500 -0.426 0.000 2.102 91 R HA 0.303 4.642 4.340 -0.000 0.000 0.208 91 R C 2.197 178.311 176.300 -0.309 0.000 1.131 91 R CA 0.008 55.876 56.100 -0.387 0.000 1.054 91 R CB -0.380 29.579 30.300 -0.567 0.000 0.954 91 R HN 0.232 nan 8.270 nan 0.000 0.465 92 I N 1.208 121.548 120.570 -0.382 0.000 3.928 92 I HA 0.115 4.285 4.170 -0.000 0.000 0.335 92 I C 1.496 177.381 176.117 -0.387 0.000 1.325 92 I CA 0.055 61.118 61.300 -0.395 0.000 1.107 92 I CB 0.142 37.828 38.000 -0.522 0.000 1.014 92 I HN 0.163 nan 8.210 nan 0.000 0.400 93 G N 0.741 109.382 108.800 -0.265 0.000 2.513 93 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.219 93 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.219 93 G C 1.374 176.305 174.900 0.051 0.000 1.160 93 G CA 0.800 45.883 45.100 -0.028 0.000 0.767 93 G HN 0.517 nan 8.290 nan 0.000 0.571 94 G N -0.132 108.667 108.800 -0.002 0.000 3.440 94 G HA2 0.281 4.241 3.960 -0.000 0.000 0.263 94 G HA3 0.281 4.241 3.960 -0.000 0.000 0.263 94 G C 1.204 176.105 174.900 0.001 0.000 1.236 94 G CA 0.060 45.169 45.100 0.016 0.000 0.927 94 G HN 0.327 nan 8.290 nan 0.000 0.530 95 I N 0.567 121.138 120.570 0.001 0.000 2.264 95 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 95 I C 2.478 178.604 176.117 0.016 0.000 1.111 95 I CA 1.640 62.938 61.300 -0.003 0.000 1.382 95 I CB 0.066 38.067 38.000 0.002 0.000 1.060 95 I HN 0.229 nan 8.210 nan 0.000 0.418 96 K N -0.614 119.811 120.400 0.042 0.000 2.097 96 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 96 K C 1.925 178.534 176.600 0.014 0.000 1.049 96 K CA 1.885 58.191 56.287 0.032 0.000 0.933 96 K CB -0.214 32.312 32.500 0.044 0.000 0.717 96 K HN 0.368 nan 8.250 nan 0.000 0.442 97 T N 1.797 116.358 114.554 0.012 0.000 2.777 97 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 97 T C 1.734 176.426 174.700 -0.013 0.000 1.040 97 T CA 1.220 63.319 62.100 -0.000 0.000 1.141 97 T CB -0.082 68.784 68.868 -0.002 0.000 0.868 97 T HN 0.156 nan 8.240 nan 0.000 0.444 98 L N 0.576 121.787 121.223 -0.020 0.000 2.017 98 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 98 L C 2.642 179.494 176.870 -0.030 0.000 1.073 98 L CA 1.492 56.312 54.840 -0.033 0.000 0.745 98 L CB -0.556 41.477 42.059 -0.044 0.000 0.894 98 L HN 0.236 nan 8.230 nan 0.000 0.432 99 K N 0.418 120.805 120.400 -0.023 0.000 2.097 99 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 99 K C 1.881 178.472 176.600 -0.015 0.000 1.049 99 K CA 1.693 57.967 56.287 -0.021 0.000 0.933 99 K CB -0.186 32.306 32.500 -0.013 0.000 0.717 99 K HN 0.518 nan 8.250 nan 0.000 0.442 100 E N 1.031 121.225 120.200 -0.010 0.000 2.427 100 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 100 E C 1.362 177.956 176.600 -0.010 0.000 1.028 100 E CA 0.511 56.906 56.400 -0.007 0.000 0.864 100 E CB 0.086 29.784 29.700 -0.003 0.000 0.813 100 E HN 0.194 nan 8.360 nan 0.000 0.514 101 R N 0.065 120.556 120.500 -0.015 0.000 2.393 101 R HA 0.161 4.500 4.340 -0.000 0.000 0.244 101 R C 0.709 176.998 176.300 -0.018 0.000 0.920 101 R CA 0.386 56.477 56.100 -0.016 0.000 1.076 101 R CB 0.764 31.052 30.300 -0.020 0.000 1.119 101 R HN 0.328 nan 8.270 nan 0.000 0.524 102 G N 1.856 110.645 108.800 -0.018 0.000 2.160 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 102 G C 0.125 175.011 174.900 -0.024 0.000 1.008 102 G CA -0.061 45.028 45.100 -0.018 0.000 0.724 102 G HN 0.273 nan 8.290 nan 0.000 0.514 103 I N 0.594 121.143 120.570 -0.034 0.000 2.371 103 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 103 I C 0.851 176.926 176.117 -0.069 0.000 1.028 103 I CA -0.414 60.860 61.300 -0.045 0.000 1.345 103 I CB 0.956 38.926 38.000 -0.049 0.000 1.407 103 I HN -0.032 nan 8.210 nan 0.000 0.501 104 K N 5.890 126.240 120.400 -0.084 0.000 2.378 104 K HA 0.331 4.650 4.320 -0.000 0.000 0.288 104 K C -0.014 176.413 176.600 -0.289 0.000 1.057 104 K CA -0.232 55.940 56.287 -0.191 0.000 0.971 104 K CB 0.686 33.071 32.500 -0.193 0.000 0.975 104 K HN 0.700 nan 8.250 nan 0.000 0.475 105 A N 5.524 128.190 122.820 -0.258 0.000 2.621 105 A HA 0.158 4.477 4.320 -0.000 0.000 0.329 105 A C -0.478 176.983 177.584 -0.205 0.000 1.458 105 A CA -0.743 51.185 52.037 -0.182 0.000 1.052 105 A CB -0.032 18.909 19.000 -0.098 0.000 1.142 105 A HN 0.650 nan 8.150 nan 0.000 0.523 106 H N 1.502 120.582 119.070 0.017 0.000 2.707 106 H HA 0.500 5.056 4.556 -0.001 0.000 0.359 106 H C 0.513 175.847 175.328 0.011 0.000 1.113 106 H CA 1.102 57.168 56.048 0.030 0.000 1.422 106 H CB 1.277 31.080 29.762 0.067 0.000 1.443 106 H HN 0.827 nan 8.280 nan 0.000 0.591 107 S N 0.511 116.285 115.700 0.123 0.000 2.611 107 S HA 0.198 4.667 4.470 -0.000 0.000 0.270 107 S C -0.250 174.368 174.600 0.031 0.000 1.131 107 S CA -0.780 57.452 58.200 0.053 0.000 0.826 107 S CB 0.875 64.079 63.200 0.006 0.000 1.095 107 S HN 0.711 nan 8.310 nan 0.000 0.461 108 T N -0.403 114.145 114.554 -0.010 0.000 2.788 108 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 108 T C 1.712 176.376 174.700 -0.059 0.000 1.007 108 T CA -0.208 61.860 62.100 -0.053 0.000 1.005 108 T CB 0.329 69.112 68.868 -0.141 0.000 1.012 108 T HN 1.533 nan 8.240 nan 0.000 0.530 109 A N 0.338 123.115 122.820 -0.073 0.000 1.930 109 A HA 0.037 4.356 4.320 -0.000 0.000 0.217 109 A C 2.143 179.683 177.584 -0.073 0.000 1.175 109 A CA 1.329 53.331 52.037 -0.060 0.000 0.627 109 A CB -0.980 17.985 19.000 -0.058 0.000 0.815 109 A HN 0.787 nan 8.150 nan 0.000 0.443 110 L N -0.217 120.934 121.223 -0.119 0.000 2.046 110 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 110 L C 2.415 179.235 176.870 -0.083 0.000 1.077 110 L CA 2.775 57.542 54.840 -0.120 0.000 0.747 110 L CB -1.063 40.874 42.059 -0.203 0.000 0.896 110 L HN 0.348 nan 8.230 nan 0.000 0.432 111 T N -0.139 114.364 114.554 -0.084 0.000 2.788 111 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 111 T C 1.897 176.579 174.700 -0.031 0.000 1.044 111 T CA 1.249 63.318 62.100 -0.052 0.000 1.139 111 T CB -0.471 68.370 68.868 -0.045 0.000 0.867 111 T HN 0.539 nan 8.240 nan 0.000 0.454 112 A N 2.177 124.979 122.820 -0.029 0.000 1.877 112 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 112 A C 2.221 179.806 177.584 0.002 0.000 1.186 112 A CA 1.913 53.943 52.037 -0.012 0.000 0.620 112 A CB -0.619 18.372 19.000 -0.014 0.000 0.822 112 A HN 0.760 nan 8.150 nan 0.000 0.443 113 E N 0.082 120.277 120.200 -0.008 0.000 2.150 113 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 113 E C 1.770 178.381 176.600 0.019 0.000 0.985 113 E CA 1.221 57.622 56.400 0.002 0.000 0.814 113 E CB -0.462 29.232 29.700 -0.010 0.000 0.752 113 E HN 0.570 nan 8.360 nan 0.000 0.466 114 L N 0.562 121.795 121.223 0.017 0.000 2.217 114 L HA 0.023 4.362 4.340 -0.000 0.000 0.211 114 L C 2.705 179.627 176.870 0.088 0.000 1.107 114 L CA 0.685 55.550 54.840 0.042 0.000 0.783 114 L CB -0.459 41.615 42.059 0.025 0.000 0.919 114 L HN 0.286 nan 8.230 nan 0.000 0.442 115 A N 0.545 123.413 122.820 0.080 0.000 1.902 115 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 115 A C 2.417 180.108 177.584 0.177 0.000 1.181 115 A CA 1.889 54.016 52.037 0.149 0.000 0.623 115 A CB -0.362 18.683 19.000 0.076 0.000 0.818 115 A HN 0.318 nan 8.150 nan 0.000 0.443 116 K N -0.043 120.414 120.400 0.095 0.000 2.026 116 K HA -0.175 4.144 4.320 -0.000 0.000 0.208 116 K C 2.183 178.816 176.600 0.056 0.000 1.048 116 K CA 1.748 58.074 56.287 0.065 0.000 0.929 116 K CB -0.218 32.305 32.500 0.038 0.000 0.713 116 K HN 0.404 nan 8.250 nan 0.000 0.439 117 K N 0.294 120.729 120.400 0.059 0.000 2.103 117 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 117 K C 1.056 177.691 176.600 0.058 0.000 1.048 117 K CA 1.698 58.015 56.287 0.050 0.000 0.930 117 K CB -0.003 32.529 32.500 0.052 0.000 0.716 117 K HN 0.159 nan 8.250 nan 0.000 0.444 118 N N -0.367 118.397 118.700 0.107 0.000 2.398 118 N HA 0.046 4.785 4.740 -0.000 0.000 0.188 118 N C 0.483 175.943 175.510 -0.084 0.000 1.122 118 N CA 0.960 54.076 53.050 0.110 0.000 0.866 118 N CB 0.859 39.549 38.487 0.337 0.000 0.970 118 N HN 0.441 nan 8.380 nan 0.000 0.462 119 G N -0.530 108.231 108.800 -0.066 0.000 2.136 119 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 119 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 119 G C -0.506 174.247 174.900 -0.244 0.000 0.989 119 G CA -0.108 44.891 45.100 -0.168 0.000 0.682 119 G HN 0.326 nan 8.290 nan 0.000 0.522 120 Y N 0.345 120.656 120.300 0.019 0.000 2.496 120 Y HA 0.570 5.120 4.550 -0.001 0.000 0.331 120 Y C 1.006 176.909 175.900 0.005 0.000 1.140 120 Y CA -1.007 57.101 58.100 0.014 0.000 1.166 120 Y CB 0.826 39.294 38.460 0.014 0.000 1.249 120 Y HN 0.178 nan 8.280 nan 0.000 0.479 121 E N 1.219 121.524 120.200 0.176 0.000 2.392 121 E HA 0.005 4.354 4.350 -0.000 0.000 0.264 121 E C -0.767 175.878 176.600 0.075 0.000 1.024 121 E CA -0.136 56.317 56.400 0.089 0.000 0.903 121 E CB 0.505 30.242 29.700 0.061 0.000 0.963 121 E HN 0.529 nan 8.360 nan 0.000 0.432 122 E N 3.794 124.020 120.200 0.043 0.000 2.344 122 E HA 0.082 4.431 4.350 -0.000 0.000 0.270 122 E C -1.928 174.672 176.600 0.001 0.000 1.021 122 E CA -1.509 54.906 56.400 0.024 0.000 0.887 122 E CB 0.650 30.359 29.700 0.016 0.000 0.997 122 E HN 0.289 nan 8.360 nan 0.000 0.429 123 P HA 0.057 nan 4.420 nan 0.000 0.293 123 P C 0.724 178.005 177.300 -0.031 0.000 1.304 123 P CA -0.292 62.789 63.100 -0.032 0.000 0.767 123 P CB 0.904 32.583 31.700 -0.035 0.000 1.247 124 L N -1.037 120.157 121.223 -0.048 0.000 2.083 124 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 124 L C 1.760 178.627 176.870 -0.006 0.000 1.083 124 L CA 1.639 56.458 54.840 -0.035 0.000 0.752 124 L CB -1.397 40.623 42.059 -0.065 0.000 0.899 124 L HN 0.733 nan 8.230 nan 0.000 0.433 125 G N 0.529 109.331 108.800 0.004 0.000 2.221 125 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 125 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 125 G C 0.451 175.361 174.900 0.017 0.000 1.041 125 G CA 0.636 45.737 45.100 0.002 0.000 0.807 125 G HN 0.599 nan 8.290 nan 0.000 0.502 126 D N -0.636 119.795 120.400 0.051 0.000 2.327 126 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 126 D C 1.495 177.836 176.300 0.067 0.000 0.989 126 D CA -0.069 53.972 54.000 0.069 0.000 0.873 126 D CB -0.165 40.709 40.800 0.122 0.000 0.955 126 D HN 0.507 nan 8.370 nan 0.000 0.515 127 L N 1.684 122.951 121.223 0.074 0.000 2.455 127 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 127 L C 0.874 177.762 176.870 0.029 0.000 1.174 127 L CA -0.075 54.800 54.840 0.059 0.000 0.869 127 L CB 0.467 42.569 42.059 0.071 0.000 1.130 127 L HN -0.067 nan 8.230 nan 0.000 0.474 128 Q N 1.458 121.282 119.800 0.040 0.000 2.199 128 Q HA 0.259 4.598 4.340 -0.000 0.000 0.205 128 Q C 1.239 177.280 176.000 0.069 0.000 1.001 128 Q CA -0.487 55.337 55.803 0.034 0.000 1.019 128 Q CB 0.556 29.318 28.738 0.039 0.000 1.132 128 Q HN 0.579 nan 8.270 nan 0.000 0.530 129 T N -0.288 114.319 114.554 0.087 0.000 2.699 129 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 129 T C 0.657 175.517 174.700 0.266 0.000 1.036 129 T CA 1.069 63.272 62.100 0.172 0.000 1.147 129 T CB 0.075 69.053 68.868 0.184 0.000 0.862 129 T HN 0.247 nan 8.240 nan 0.000 0.446 130 V N 1.848 121.887 119.914 0.208 0.000 2.409 130 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 130 V C -0.550 175.620 176.094 0.126 0.000 1.017 130 V CA -0.685 61.739 62.300 0.206 0.000 0.841 130 V CB 1.789 33.696 31.823 0.140 0.000 1.003 130 V HN 0.161 nan 8.190 nan 0.000 0.426 131 T N 4.250 118.880 114.554 0.126 0.000 2.841 131 T HA 0.448 4.797 4.350 -0.000 0.000 0.285 131 T C -0.415 174.321 174.700 0.061 0.000 0.991 131 T CA -0.572 61.571 62.100 0.072 0.000 0.966 131 T CB 1.076 69.978 68.868 0.056 0.000 0.962 131 T HN 0.631 nan 8.240 nan 0.000 0.438 132 N N 2.527 121.241 118.700 0.023 0.000 2.408 132 N HA 0.645 5.385 4.740 -0.000 0.000 0.280 132 N C -1.127 174.332 175.510 -0.084 0.000 1.002 132 N CA -0.554 52.497 53.050 0.002 0.000 0.907 132 N CB 1.209 39.702 38.487 0.010 0.000 1.161 132 N HN 0.409 nan 8.380 nan 0.000 0.488 133 L N 1.465 122.602 121.223 -0.144 0.000 2.381 133 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 133 L C -0.272 176.300 176.870 -0.498 0.000 0.997 133 L CA -0.782 53.828 54.840 -0.383 0.000 0.818 133 L CB 2.035 43.817 42.059 -0.461 0.000 1.310 133 L HN 0.368 nan 8.230 nan 0.000 0.416 134 K N 2.400 122.414 120.400 -0.643 0.000 2.463 134 K HA 0.557 4.877 4.320 -0.000 0.000 0.255 134 K C -1.752 174.496 176.600 -0.588 0.000 0.942 134 K CA -0.476 55.541 56.287 -0.450 0.000 0.814 134 K CB 1.192 33.570 32.500 -0.203 0.000 1.122 134 K HN 0.348 nan 8.250 nan 0.000 0.425 135 F N 3.731 123.677 119.950 -0.007 0.000 2.311 135 F HA 0.330 4.857 4.527 0.000 0.000 0.371 135 F C 1.138 176.937 175.800 -0.001 0.000 1.083 135 F CA 0.056 58.054 58.000 -0.004 0.000 1.113 135 F CB 1.290 40.286 39.000 -0.006 0.000 1.349 135 F HN 0.952 nan 8.300 nan 0.000 0.470 136 G N 3.334 112.197 108.800 0.106 0.000 2.601 136 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.306 136 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.306 136 G C 1.380 176.308 174.900 0.046 0.000 1.172 136 G CA 0.650 45.791 45.100 0.069 0.000 0.966 136 G HN 0.597 nan 8.290 nan 0.000 0.542 137 N N 0.424 119.159 118.700 0.059 0.000 2.336 137 N HA 0.129 4.869 4.740 -0.000 0.000 0.177 137 N C 1.527 177.069 175.510 0.054 0.000 1.018 137 N CA 1.251 54.326 53.050 0.042 0.000 0.878 137 N CB -0.090 38.424 38.487 0.044 0.000 0.997 137 N HN 0.576 nan 8.380 nan 0.000 0.433 138 M N 2.183 121.848 119.600 0.108 0.000 2.268 138 M HA 0.099 4.579 4.480 -0.000 0.000 0.349 138 M C -0.582 175.796 176.300 0.130 0.000 1.485 138 M CA 0.272 55.663 55.300 0.151 0.000 1.094 138 M CB 0.234 32.958 32.600 0.205 0.000 1.843 138 M HN -0.039 nan 8.290 nan 0.000 0.460 139 K N 3.700 124.146 120.400 0.077 0.000 2.159 139 K HA 0.710 5.030 4.320 -0.000 0.000 0.266 139 K C -1.347 175.294 176.600 0.069 0.000 0.975 139 K CA -0.769 55.536 56.287 0.030 0.000 0.865 139 K CB 1.562 34.053 32.500 -0.014 0.000 1.087 139 K HN 0.493 nan 8.250 nan 0.000 0.446 140 V N 1.995 121.954 119.914 0.073 0.000 2.760 140 V HA 0.291 4.411 4.120 -0.000 0.000 0.309 140 V C -0.918 175.247 176.094 0.119 0.000 1.077 140 V CA -0.855 61.518 62.300 0.120 0.000 0.910 140 V CB 1.985 33.950 31.823 0.236 0.000 1.008 140 V HN 0.797 nan 8.190 nan 0.000 0.424 141 E N 2.225 122.534 120.200 0.181 0.000 2.224 141 E HA 0.604 4.954 4.350 -0.000 0.000 0.265 141 E C -0.773 175.980 176.600 0.254 0.000 0.878 141 E CA -0.447 56.089 56.400 0.228 0.000 0.759 141 E CB 2.008 31.909 29.700 0.335 0.000 1.164 141 E HN 0.859 nan 8.360 nan 0.000 0.414 142 T N 1.332 116.020 114.554 0.224 0.000 2.867 142 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 142 T C -0.704 174.207 174.700 0.351 0.000 1.000 142 T CA -0.699 61.548 62.100 0.244 0.000 1.042 142 T CB 0.854 69.822 68.868 0.167 0.000 0.973 142 T HN 0.326 nan 8.240 nan 0.000 0.465 143 F N 3.364 123.417 119.950 0.171 0.000 2.574 143 F HA 0.535 5.062 4.527 -0.001 0.000 0.313 143 F C -1.944 173.954 175.800 0.163 0.000 1.130 143 F CA -2.213 55.885 58.000 0.163 0.000 0.936 143 F CB 1.700 40.820 39.000 0.200 0.000 1.219 143 F HN 0.777 nan 8.300 nan 0.000 0.445 144 Y N 9.390 129.392 120.300 -0.496 0.000 2.454 144 Y HA 0.476 5.025 4.550 -0.001 0.000 0.345 144 Y C -1.980 173.281 175.900 -1.064 0.000 0.970 144 Y CA -2.802 54.962 58.100 -0.560 0.000 1.204 144 Y CB 1.148 39.446 38.460 -0.271 0.000 1.122 144 Y HN 0.444 nan 8.280 nan 0.000 0.514 145 P HA 0.260 nan 4.420 nan 0.000 0.251 145 P C 0.216 176.973 177.300 -0.904 0.000 1.223 145 P CA 1.151 63.560 63.100 -1.153 0.000 0.796 145 P CB 0.664 31.987 31.700 -0.629 0.000 1.068 146 G N 0.378 108.270 108.800 -1.512 0.000 2.384 146 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.668 146 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.668 146 G C -1.386 173.126 174.900 -0.646 0.000 1.280 146 G CA -1.017 43.467 45.100 -1.026 0.000 0.992 146 G HN 0.097 nan 8.290 nan 0.000 0.512 147 K N 0.234 120.427 120.400 -0.344 0.000 2.350 147 K HA 0.531 4.850 4.320 -0.000 0.000 0.279 147 K C 1.001 177.466 176.600 -0.225 0.000 1.027 147 K CA 0.519 56.622 56.287 -0.307 0.000 0.969 147 K CB 1.311 33.485 32.500 -0.542 0.000 0.954 147 K HN 1.104 nan 8.250 nan 0.000 0.474 148 G N 0.455 109.073 108.800 -0.304 0.000 3.554 148 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.168 148 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.168 148 G C 0.565 174.910 174.900 -0.924 0.000 1.271 148 G CA -0.135 44.595 45.100 -0.617 0.000 1.339 148 G HN 0.726 nan 8.290 nan 0.000 0.731 149 H N 1.312 119.425 119.070 -1.596 0.000 2.390 149 H HA 0.075 4.631 4.556 -0.000 0.000 0.298 149 H C 1.212 176.239 175.328 -0.502 0.000 1.106 149 H CA 2.631 57.952 56.048 -1.212 0.000 1.297 149 H CB -0.153 29.078 29.762 -0.884 0.000 1.375 149 H HN 0.595 nan 8.280 nan 0.000 0.509 150 T N -3.827 110.390 114.554 -0.561 0.000 2.812 150 T HA 0.175 4.525 4.350 -0.000 0.000 0.294 150 T C 0.855 175.483 174.700 -0.121 0.000 1.159 150 T CA -0.394 61.501 62.100 -0.342 0.000 1.008 150 T CB 1.551 70.134 68.868 -0.476 0.000 1.289 150 T HN 0.273 nan 8.240 nan 0.000 0.514 151 E N 0.174 120.370 120.200 -0.005 0.000 2.208 151 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 151 E C 0.888 177.437 176.600 -0.086 0.000 0.988 151 E CA 1.544 57.839 56.400 -0.175 0.000 0.828 151 E CB 0.025 29.676 29.700 -0.083 0.000 0.763 151 E HN 0.720 nan 8.360 nan 0.000 0.478 152 D N -0.047 120.320 120.400 -0.056 0.000 2.398 152 D HA -0.091 4.549 4.640 -0.000 0.000 0.210 152 D C -0.008 176.341 176.300 0.080 0.000 1.094 152 D CA -0.354 53.629 54.000 -0.028 0.000 0.839 152 D CB -0.860 39.889 40.800 -0.086 0.000 0.963 152 D HN 0.224 nan 8.370 nan 0.000 0.506 153 N N 1.726 120.435 118.700 0.015 0.000 2.293 153 N HA 0.031 4.770 4.740 -0.000 0.000 0.253 153 N C 0.425 175.979 175.510 0.073 0.000 1.248 153 N CA 0.063 53.109 53.050 -0.007 0.000 0.845 153 N CB 0.728 39.105 38.487 -0.183 0.000 1.073 153 N HN 0.311 nan 8.380 nan 0.000 0.464 154 I N -2.098 118.520 120.570 0.079 0.000 3.002 154 I HA 0.693 4.862 4.170 -0.000 0.000 0.310 154 I C -0.327 175.834 176.117 0.072 0.000 1.087 154 I CA -1.409 59.937 61.300 0.076 0.000 1.017 154 I CB 1.947 40.020 38.000 0.121 0.000 1.226 154 I HN 0.409 nan 8.210 nan 0.000 0.443 155 V N 1.287 121.268 119.914 0.112 0.000 2.960 155 V HA 0.806 4.926 4.120 -0.000 0.000 0.315 155 V C -0.517 175.698 176.094 0.203 0.000 1.087 155 V CA -0.735 61.660 62.300 0.158 0.000 0.982 155 V CB 1.633 33.582 31.823 0.210 0.000 1.039 155 V HN 0.645 nan 8.190 nan 0.000 0.437 156 V N 2.470 122.484 119.914 0.166 0.000 2.555 156 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 156 V C -0.811 175.395 176.094 0.188 0.000 1.038 156 V CA -0.364 62.039 62.300 0.171 0.000 0.887 156 V CB 1.849 33.738 31.823 0.110 0.000 0.991 156 V HN 1.070 nan 8.190 nan 0.000 0.434 157 W N 6.225 127.482 121.300 -0.072 0.000 2.656 157 W HA 0.627 5.287 4.660 -0.000 0.000 0.327 157 W C -1.852 174.628 176.519 -0.065 0.000 1.041 157 W CA -0.963 56.261 57.345 -0.201 0.000 1.229 157 W CB 1.828 31.007 29.460 -0.468 0.000 1.397 157 W HN 0.453 nan 8.180 nan 0.000 0.479 158 L N 9.192 130.107 121.223 -0.513 0.000 2.321 158 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 158 L C -1.075 175.313 176.870 -0.803 0.000 1.050 158 L CA -1.668 52.934 54.840 -0.396 0.000 0.893 158 L CB 1.146 43.132 42.059 -0.121 0.000 1.272 158 L HN 0.255 nan 8.230 nan 0.000 0.435 159 P HA -0.196 nan 4.420 nan 0.000 0.221 159 P C 0.846 177.943 177.300 -0.338 0.000 1.145 159 P CA 1.255 64.047 63.100 -0.514 0.000 0.795 159 P CB 0.455 32.137 31.700 -0.029 0.000 0.775 160 Q N -1.910 117.675 119.800 -0.358 0.000 2.389 160 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 160 Q C 0.974 176.574 176.000 -0.668 0.000 0.944 160 Q CA 0.930 56.438 55.803 -0.490 0.000 0.908 160 Q CB -0.108 28.264 28.738 -0.611 0.000 1.002 160 Q HN 0.445 nan 8.270 nan 0.000 0.493 161 Y N -1.064 119.067 120.300 -0.282 0.000 2.471 161 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 161 Y C -0.028 175.671 175.900 -0.335 0.000 1.116 161 Y CA -0.616 57.333 58.100 -0.251 0.000 1.240 161 Y CB 0.440 38.767 38.460 -0.222 0.000 1.251 161 Y HN 0.002 nan 8.280 nan 0.000 0.527 162 N N 1.285 119.699 118.700 -0.477 0.000 2.740 162 N HA -0.197 4.542 4.740 -0.000 0.000 0.248 162 N C -0.855 174.312 175.510 -0.571 0.000 1.062 162 N CA 0.279 52.878 53.050 -0.751 0.000 0.704 162 N CB -1.111 37.297 38.487 -0.131 0.000 0.968 162 N HN 0.278 nan 8.380 nan 0.000 0.547 163 I N 1.304 121.521 120.570 -0.589 0.000 2.359 163 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 163 I C -0.056 175.969 176.117 -0.153 0.000 0.987 163 I CA -0.707 60.446 61.300 -0.245 0.000 1.225 163 I CB 1.490 39.382 38.000 -0.180 0.000 1.366 163 I HN 0.002 nan 8.210 nan 0.000 0.466 164 L N 8.225 129.497 121.223 0.083 0.000 2.305 164 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 164 L C -0.664 176.259 176.870 0.088 0.000 1.013 164 L CA -0.346 54.604 54.840 0.183 0.000 0.819 164 L CB 1.587 43.798 42.059 0.252 0.000 1.227 164 L HN 0.288 nan 8.230 nan 0.000 0.417 165 V N 6.205 126.164 119.914 0.074 0.000 2.320 165 V HA 0.319 4.439 4.120 -0.000 0.000 0.265 165 V C 1.261 177.396 176.094 0.068 0.000 1.048 165 V CA 0.245 62.569 62.300 0.041 0.000 0.865 165 V CB 0.521 32.354 31.823 0.017 0.000 1.043 165 V HN 0.979 nan 8.190 nan 0.000 0.474 166 G N 3.053 111.894 108.800 0.069 0.000 2.511 166 G HA2 0.367 4.326 3.960 -0.000 0.000 0.217 166 G HA3 0.367 4.326 3.960 -0.000 0.000 0.217 166 G C 0.956 175.891 174.900 0.059 0.000 1.133 166 G CA 0.706 45.858 45.100 0.086 0.000 0.792 166 G HN 1.249 nan 8.290 nan 0.000 0.539 167 G N -0.824 107.992 108.800 0.026 0.000 2.601 167 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 167 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 167 G C 0.973 175.867 174.900 -0.009 0.000 1.294 167 G CA 0.135 45.236 45.100 0.003 0.000 0.912 167 G HN 0.643 nan 8.290 nan 0.000 0.574 168 C N -0.081 119.187 119.300 -0.054 0.000 2.511 168 C HA 0.179 4.639 4.460 -0.000 0.000 0.277 168 C C 2.805 177.719 174.990 -0.127 0.000 1.451 168 C CA 1.059 59.961 59.018 -0.193 0.000 1.735 168 C CB -1.588 25.803 27.740 -0.581 0.000 1.704 168 C HN 0.606 nan 8.230 nan 0.000 0.571 169 L N 0.545 121.755 121.223 -0.022 0.000 2.313 169 L HA 0.137 4.477 4.340 -0.000 0.000 0.214 169 L C 0.616 177.732 176.870 0.411 0.000 1.119 169 L CA 1.561 56.467 54.840 0.110 0.000 0.809 169 L CB 0.107 42.180 42.059 0.023 0.000 0.933 169 L HN 0.132 nan 8.230 nan 0.000 0.449 170 V N 1.260 121.320 119.914 0.243 0.000 2.448 170 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 170 V C -0.258 175.950 176.094 0.190 0.000 1.025 170 V CA -1.079 61.351 62.300 0.216 0.000 0.859 170 V CB 1.452 33.367 31.823 0.154 0.000 0.988 170 V HN -0.040 nan 8.190 nan 0.000 0.431 171 K N 2.430 122.940 120.400 0.183 0.000 2.118 171 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 171 K C 0.485 177.216 176.600 0.218 0.000 1.000 171 K CA -0.253 56.145 56.287 0.185 0.000 0.929 171 K CB 1.528 34.103 32.500 0.126 0.000 1.021 171 K HN 0.820 nan 8.250 nan 0.000 0.463 172 S N -0.445 115.366 115.700 0.184 0.000 2.624 172 S HA 0.024 4.494 4.470 -0.000 0.000 0.263 172 S C 1.414 176.053 174.600 0.066 0.000 1.287 172 S CA -0.175 58.099 58.200 0.123 0.000 0.990 172 S CB 0.915 64.173 63.200 0.098 0.000 0.950 172 S HN 0.586 nan 8.310 nan 0.000 0.561 173 T N 0.924 115.438 114.554 -0.066 0.000 2.699 173 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 173 T C 1.797 176.340 174.700 -0.260 0.000 1.036 173 T CA 2.207 64.146 62.100 -0.268 0.000 1.147 173 T CB -1.014 67.761 68.868 -0.155 0.000 0.862 173 T HN 0.903 nan 8.240 nan 0.000 0.446 174 S N 0.018 115.673 115.700 -0.075 0.000 2.575 174 S HA 0.567 5.037 4.470 -0.000 0.000 0.215 174 S C 0.670 175.300 174.600 0.050 0.000 0.966 174 S CA 0.046 58.233 58.200 -0.022 0.000 0.911 174 S CB -0.033 63.165 63.200 -0.004 0.000 0.780 174 S HN 0.563 nan 8.310 nan 0.000 0.514 175 A N 1.752 124.640 122.820 0.114 0.000 2.409 175 A HA 0.564 4.884 4.320 -0.000 0.000 0.267 175 A C 0.885 178.586 177.584 0.194 0.000 1.127 175 A CA -0.621 51.505 52.037 0.150 0.000 0.795 175 A CB 0.403 19.500 19.000 0.162 0.000 1.061 175 A HN 0.275 nan 8.150 nan 0.000 0.502 176 K N 1.204 121.666 120.400 0.103 0.000 2.374 176 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 176 K C -0.487 176.125 176.600 0.020 0.000 1.040 176 K CA 0.135 56.462 56.287 0.067 0.000 1.085 176 K CB 0.671 33.202 32.500 0.052 0.000 0.873 176 K HN 0.732 nan 8.250 nan 0.000 0.539 177 D N 0.585 121.003 120.400 0.031 0.000 2.362 177 D HA 0.244 4.884 4.640 -0.000 0.000 0.247 177 D C 0.808 177.127 176.300 0.032 0.000 1.050 177 D CA -0.402 53.612 54.000 0.023 0.000 0.839 177 D CB 1.939 42.761 40.800 0.038 0.000 1.283 177 D HN -0.158 nan 8.370 nan 0.000 0.477 178 L N 2.379 123.618 121.223 0.026 0.000 2.492 178 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 178 L C 1.578 178.588 176.870 0.233 0.000 1.132 178 L CA 0.616 55.503 54.840 0.079 0.000 0.850 178 L CB -0.603 41.459 42.059 0.005 0.000 0.966 178 L HN 0.717 nan 8.230 nan 0.000 0.454 179 G N 0.617 109.517 108.800 0.165 0.000 2.542 179 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.235 179 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.235 179 G C -0.162 174.864 174.900 0.210 0.000 1.286 179 G CA -0.201 45.007 45.100 0.180 0.000 0.904 179 G HN 0.283 nan 8.290 nan 0.000 0.577 180 N N 0.702 119.544 118.700 0.236 0.000 2.429 180 N HA 0.237 4.976 4.740 -0.000 0.000 0.271 180 N C 1.366 176.998 175.510 0.204 0.000 1.272 180 N CA 0.808 53.969 53.050 0.186 0.000 0.921 180 N CB 0.943 39.519 38.487 0.148 0.000 1.128 180 N HN 1.551 nan 8.380 nan 0.000 0.481 181 V N 1.502 121.503 119.914 0.145 0.000 3.427 181 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 181 V C 1.621 177.736 176.094 0.036 0.000 1.412 181 V CA 0.456 62.836 62.300 0.133 0.000 1.086 181 V CB -0.365 31.551 31.823 0.156 0.000 0.964 181 V HN 0.513 nan 8.190 nan 0.000 0.439 182 A N 0.865 123.699 122.820 0.023 0.000 1.930 182 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 182 A C 1.771 179.323 177.584 -0.053 0.000 1.175 182 A CA 1.952 53.982 52.037 -0.012 0.000 0.627 182 A CB -0.376 18.628 19.000 0.005 0.000 0.815 182 A HN 0.563 nan 8.150 nan 0.000 0.443 183 D N -0.398 119.980 120.400 -0.037 0.000 2.349 183 D HA 0.340 4.980 4.640 -0.000 0.000 0.214 183 D C 0.801 177.007 176.300 -0.156 0.000 1.063 183 D CA 0.693 54.658 54.000 -0.059 0.000 0.847 183 D CB 0.084 40.924 40.800 0.067 0.000 0.933 183 D HN 0.421 nan 8.370 nan 0.000 0.513 184 A N 0.233 122.958 122.820 -0.159 0.000 2.287 184 A HA 0.409 4.729 4.320 -0.000 0.000 0.273 184 A C -0.917 176.528 177.584 -0.231 0.000 1.091 184 A CA -0.243 51.723 52.037 -0.118 0.000 0.817 184 A CB 0.335 19.359 19.000 0.040 0.000 1.069 184 A HN 0.054 nan 8.150 nan 0.000 0.492 185 Y N 1.346 121.646 120.300 -0.001 0.000 2.863 185 Y HA 0.298 4.848 4.550 -0.001 0.000 0.348 185 Y C 1.152 177.154 175.900 0.170 0.000 1.028 185 Y CA -0.563 57.567 58.100 0.050 0.000 1.213 185 Y CB 0.728 39.188 38.460 -0.001 0.000 1.120 185 Y HN 0.311 nan 8.280 nan 0.000 0.598 186 V N 0.820 120.900 119.914 0.276 0.000 2.282 186 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 186 V C 2.151 178.385 176.094 0.232 0.000 1.057 186 V CA 2.591 65.075 62.300 0.306 0.000 1.032 186 V CB -0.320 31.600 31.823 0.162 0.000 0.645 186 V HN 0.697 nan 8.190 nan 0.000 0.447 187 N N -0.127 118.674 118.700 0.167 0.000 2.120 187 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 187 N C 1.817 177.411 175.510 0.140 0.000 1.024 187 N CA 1.338 54.461 53.050 0.121 0.000 0.852 187 N CB -0.096 38.447 38.487 0.092 0.000 1.003 187 N HN 0.382 nan 8.380 nan 0.000 0.424 188 E N -0.810 119.497 120.200 0.179 0.000 2.299 188 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 188 E C 1.363 178.074 176.600 0.184 0.000 0.998 188 E CA 0.051 56.533 56.400 0.137 0.000 0.851 188 E CB -0.378 29.374 29.700 0.088 0.000 0.795 188 E HN 0.525 nan 8.360 nan 0.000 0.492 189 W N 2.153 123.470 121.300 0.029 0.000 2.308 189 W HA -0.196 4.463 4.660 -0.001 0.000 0.301 189 W C 2.028 178.543 176.519 -0.007 0.000 1.220 189 W CA 1.607 58.960 57.345 0.014 0.000 1.240 189 W CB -0.576 28.907 29.460 0.038 0.000 1.142 189 W HN -0.024 nan 8.180 nan 0.000 0.521 190 S N -0.418 115.413 115.700 0.219 0.000 2.356 190 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 190 S C 1.759 176.407 174.600 0.081 0.000 1.032 190 S CA 2.157 60.410 58.200 0.088 0.000 1.005 190 S CB -0.667 62.548 63.200 0.024 0.000 0.867 190 S HN 0.242 nan 8.310 nan 0.000 0.449 191 T N 1.857 116.453 114.554 0.070 0.000 2.833 191 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 191 T C 2.069 176.781 174.700 0.021 0.000 1.054 191 T CA 1.322 63.442 62.100 0.033 0.000 1.135 191 T CB -0.289 68.589 68.868 0.016 0.000 0.869 191 T HN 0.315 nan 8.240 nan 0.000 0.466 192 S N 0.979 116.696 115.700 0.028 0.000 2.387 192 S HA 0.103 4.573 4.470 -0.000 0.000 0.226 192 S C 1.990 176.609 174.600 0.032 0.000 1.026 192 S CA 0.637 58.816 58.200 -0.034 0.000 0.972 192 S CB -0.278 62.858 63.200 -0.106 0.000 0.814 192 S HN 0.435 nan 8.310 nan 0.000 0.477 193 I N 1.465 122.105 120.570 0.118 0.000 2.439 193 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 193 I C 2.392 178.559 176.117 0.084 0.000 1.139 193 I CA 0.882 62.260 61.300 0.129 0.000 1.438 193 I CB -0.207 37.885 38.000 0.153 0.000 1.085 193 I HN 0.173 nan 8.210 nan 0.000 0.427 194 E N 0.913 121.147 120.200 0.057 0.000 2.110 194 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 194 E C 1.718 178.332 176.600 0.025 0.000 0.988 194 E CA 1.156 57.575 56.400 0.032 0.000 0.804 194 E CB -0.481 29.230 29.700 0.018 0.000 0.745 194 E HN 0.634 nan 8.360 nan 0.000 0.458 195 N N 0.130 118.853 118.700 0.039 0.000 2.188 195 N HA -0.113 4.626 4.740 -0.000 0.000 0.184 195 N C 1.926 177.497 175.510 0.100 0.000 1.018 195 N CA 0.929 54.019 53.050 0.066 0.000 0.858 195 N CB 0.129 38.673 38.487 0.095 0.000 0.989 195 N HN -0.062 nan 8.380 nan 0.000 0.426 196 V N 1.501 121.510 119.914 0.160 0.000 2.323 196 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 196 V C 2.194 178.316 176.094 0.046 0.000 1.041 196 V CA 1.279 63.696 62.300 0.196 0.000 1.025 196 V CB -0.511 31.475 31.823 0.272 0.000 0.656 196 V HN 0.290 nan 8.190 nan 0.000 0.451 197 L N -0.400 120.850 121.223 0.046 0.000 2.042 197 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 197 L C 2.579 179.413 176.870 -0.060 0.000 1.076 197 L CA 1.812 56.661 54.840 0.015 0.000 0.749 197 L CB -0.545 41.529 42.059 0.026 0.000 0.893 197 L HN 0.291 nan 8.230 nan 0.000 0.432 198 K N -0.644 119.703 120.400 -0.089 0.000 2.155 198 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 198 K C 2.217 178.660 176.600 -0.261 0.000 1.052 198 K CA 0.802 57.009 56.287 -0.132 0.000 0.948 198 K CB -0.055 32.386 32.500 -0.099 0.000 0.728 198 K HN 0.173 nan 8.250 nan 0.000 0.448 199 R N 0.266 120.508 120.500 -0.430 0.000 2.057 199 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 199 R C -0.056 175.683 176.300 -0.936 0.000 1.136 199 R CA 1.152 56.752 56.100 -0.834 0.000 0.952 199 R CB 0.128 29.581 30.300 -1.411 0.000 0.848 199 R HN 0.031 nan 8.270 nan 0.000 0.430 200 Y N 0.595 120.633 120.300 -0.436 0.000 2.434 200 Y HA 0.338 4.888 4.550 -0.000 0.000 0.341 200 Y C 0.701 176.435 175.900 -0.277 0.000 0.965 200 Y CA -0.951 56.815 58.100 -0.556 0.000 1.205 200 Y CB 1.369 39.214 38.460 -1.024 0.000 1.121 200 Y HN -0.120 nan 8.280 nan 0.000 0.507 201 R N 1.296 121.754 120.500 -0.069 0.000 2.153 201 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 201 R C -0.320 176.015 176.300 0.058 0.000 1.072 201 R CA 0.508 56.603 56.100 -0.009 0.000 0.990 201 R CB -0.007 30.280 30.300 -0.022 0.000 0.889 201 R HN 0.678 nan 8.270 nan 0.000 0.452 202 N N 0.798 119.574 118.700 0.127 0.000 2.886 202 N HA 0.269 5.008 4.740 -0.000 0.000 0.285 202 N C -0.861 174.818 175.510 0.283 0.000 1.706 202 N CA -0.192 52.959 53.050 0.170 0.000 0.904 202 N CB 0.856 39.433 38.487 0.149 0.000 1.224 202 N HN -0.060 nan 8.380 nan 0.000 0.488 203 I N 0.863 121.590 120.570 0.262 0.000 2.529 203 I HA 0.077 4.246 4.170 -0.000 0.000 0.284 203 I C 0.840 177.075 176.117 0.198 0.000 1.082 203 I CA -0.274 61.228 61.300 0.335 0.000 1.406 203 I CB 0.780 38.938 38.000 0.264 0.000 1.405 203 I HN 0.355 nan 8.210 nan 0.000 0.548 204 N N 3.733 122.529 118.700 0.159 0.000 2.395 204 N HA 0.291 5.031 4.740 -0.000 0.000 0.237 204 N C 0.009 175.557 175.510 0.064 0.000 1.063 204 N CA 0.078 53.176 53.050 0.080 0.000 1.187 204 N CB -0.242 38.268 38.487 0.039 0.000 1.551 204 N HN 0.667 nan 8.380 nan 0.000 0.621 205 A N 0.750 123.589 122.820 0.033 0.000 2.310 205 A HA 0.583 4.902 4.320 -0.000 0.000 0.299 205 A C -0.409 177.198 177.584 0.040 0.000 1.147 205 A CA -0.468 51.581 52.037 0.020 0.000 0.818 205 A CB 0.633 19.622 19.000 -0.019 0.000 1.096 205 A HN 0.221 nan 8.150 nan 0.000 0.495 206 V N 1.894 121.835 119.914 0.044 0.000 2.577 206 V HA 0.679 4.799 4.120 -0.000 0.000 0.303 206 V C -0.828 175.287 176.094 0.034 0.000 1.042 206 V CA -0.559 61.776 62.300 0.058 0.000 0.872 206 V CB 1.373 33.251 31.823 0.092 0.000 0.998 206 V HN 0.669 nan 8.190 nan 0.000 0.423 207 V N 8.879 128.805 119.914 0.020 0.000 2.406 207 V HA 0.485 4.604 4.120 -0.000 0.000 0.272 207 V C -1.808 174.290 176.094 0.008 0.000 1.043 207 V CA -1.264 61.035 62.300 -0.002 0.000 0.915 207 V CB 1.246 33.048 31.823 -0.036 0.000 0.988 207 V HN 0.905 nan 8.190 nan 0.000 0.466 208 P HA 0.222 nan 4.420 nan 0.000 0.278 208 P C 0.937 178.217 177.300 -0.032 0.000 1.258 208 P CA -0.235 62.884 63.100 0.031 0.000 0.811 208 P CB 1.553 33.294 31.700 0.068 0.000 1.063 209 G N 0.313 109.083 108.800 -0.051 0.000 2.422 209 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 209 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 209 G C 0.467 175.064 174.900 -0.504 0.000 1.146 209 G CA 0.762 45.716 45.100 -0.243 0.000 0.769 209 G HN 0.640 nan 8.290 nan 0.000 0.547 210 H N -1.058 118.036 119.070 0.040 0.000 2.865 210 H HA 0.516 5.071 4.556 -0.001 0.000 0.362 210 H C 0.455 175.822 175.328 0.066 0.000 1.114 210 H CA -0.146 55.945 56.048 0.071 0.000 1.208 210 H CB 1.661 31.489 29.762 0.109 0.000 1.727 210 H HN 0.548 nan 8.280 nan 0.000 0.534 211 G N 1.991 110.889 108.800 0.163 0.000 2.498 211 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.651 211 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.651 211 G C -0.919 174.018 174.900 0.063 0.000 1.284 211 G CA -1.000 44.164 45.100 0.108 0.000 0.950 211 G HN 0.475 nan 8.290 nan 0.000 0.511 212 E N -0.568 119.660 120.200 0.045 0.000 2.383 212 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 212 E C 0.931 177.541 176.600 0.017 0.000 1.050 212 E CA -0.421 55.995 56.400 0.025 0.000 0.896 212 E CB 1.454 31.164 29.700 0.016 0.000 0.982 212 E HN 0.602 nan 8.360 nan 0.000 0.424 213 V N 1.853 121.770 119.914 0.005 0.000 2.740 213 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 213 V C 1.014 177.110 176.094 0.004 0.000 1.054 213 V CA 0.761 63.061 62.300 0.000 0.000 1.106 213 V CB 0.925 32.738 31.823 -0.016 0.000 0.957 213 V HN 0.848 nan 8.190 nan 0.000 0.486 214 G N 2.986 111.793 108.800 0.013 0.000 3.214 214 G HA2 0.674 4.634 3.960 -0.000 0.000 0.188 214 G HA3 0.674 4.634 3.960 -0.000 0.000 0.188 214 G C -1.137 173.778 174.900 0.026 0.000 1.126 214 G CA 0.179 45.288 45.100 0.015 0.000 0.796 214 G HN 0.730 nan 8.290 nan 0.000 0.631 215 D N -1.478 118.943 120.400 0.036 0.000 2.846 215 D HA 0.232 4.872 4.640 -0.000 0.000 0.273 215 D C 1.075 177.415 176.300 0.067 0.000 1.145 215 D CA -0.665 53.365 54.000 0.050 0.000 1.091 215 D CB 0.886 41.711 40.800 0.041 0.000 1.364 215 D HN 0.393 nan 8.370 nan 0.000 0.613 216 K N -0.548 119.898 120.400 0.075 0.000 2.281 216 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 216 K C 1.768 178.413 176.600 0.074 0.000 1.046 216 K CA 1.514 57.850 56.287 0.082 0.000 0.938 216 K CB -0.826 31.722 32.500 0.079 0.000 0.737 216 K HN 0.511 nan 8.250 nan 0.000 0.458 217 G N 1.141 109.978 108.800 0.062 0.000 2.470 217 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 217 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 217 G C 1.372 176.326 174.900 0.090 0.000 1.121 217 G CA 0.417 45.553 45.100 0.061 0.000 0.766 217 G HN 0.227 nan 8.290 nan 0.000 0.553 218 L N -0.351 120.927 121.223 0.093 0.000 2.141 218 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 218 L C 2.786 179.745 176.870 0.148 0.000 1.094 218 L CA 0.414 55.334 54.840 0.134 0.000 0.763 218 L CB -0.283 41.841 42.059 0.108 0.000 0.908 218 L HN 0.214 nan 8.230 nan 0.000 0.437 219 L N -0.678 120.613 121.223 0.113 0.000 2.072 219 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 219 L C 2.429 179.338 176.870 0.064 0.000 1.079 219 L CA 1.023 55.921 54.840 0.096 0.000 0.752 219 L CB -0.381 41.737 42.059 0.098 0.000 0.906 219 L HN 0.231 nan 8.230 nan 0.000 0.436 220 L N -1.057 120.209 121.223 0.071 0.000 2.093 220 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 220 L C 2.696 179.596 176.870 0.051 0.000 1.085 220 L CA 1.085 55.955 54.840 0.049 0.000 0.755 220 L CB -0.781 41.310 42.059 0.054 0.000 0.904 220 L HN 0.329 nan 8.230 nan 0.000 0.435 221 H N 0.294 119.361 119.070 -0.005 0.000 2.321 221 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 221 H C 2.127 177.428 175.328 -0.044 0.000 1.087 221 H CA 2.183 58.221 56.048 -0.017 0.000 1.319 221 H CB -0.184 29.576 29.762 -0.003 0.000 1.379 221 H HN 0.088 nan 8.280 nan 0.000 0.501 222 T N 0.929 115.367 114.554 -0.194 0.000 2.788 222 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 222 T C 2.259 176.768 174.700 -0.317 0.000 1.044 222 T CA 1.280 63.198 62.100 -0.303 0.000 1.139 222 T CB -0.273 68.519 68.868 -0.127 0.000 0.867 222 T HN 0.239 nan 8.240 nan 0.000 0.454 223 L N 0.845 121.958 121.223 -0.184 0.000 2.141 223 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 223 L C 2.565 179.338 176.870 -0.162 0.000 1.094 223 L CA 1.142 55.889 54.840 -0.156 0.000 0.763 223 L CB -0.429 41.589 42.059 -0.068 0.000 0.908 223 L HN 0.207 nan 8.230 nan 0.000 0.437 224 D N 0.375 120.681 120.400 -0.157 0.000 2.097 224 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 224 D C 2.279 178.472 176.300 -0.178 0.000 0.989 224 D CA 1.317 55.239 54.000 -0.130 0.000 0.827 224 D CB -0.030 40.721 40.800 -0.082 0.000 0.966 224 D HN 0.183 nan 8.370 nan 0.000 0.456 225 L N -0.120 120.931 121.223 -0.286 0.000 2.127 225 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 225 L C 2.479 179.196 176.870 -0.254 0.000 1.089 225 L CA 0.585 55.257 54.840 -0.281 0.000 0.757 225 L CB -0.326 41.506 42.059 -0.379 0.000 0.899 225 L HN 0.156 nan 8.230 nan 0.000 0.434 226 L N -0.844 120.201 121.223 -0.297 0.000 2.395 226 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 226 L C 1.455 178.235 176.870 -0.151 0.000 1.130 226 L CA 0.350 55.028 54.840 -0.270 0.000 0.826 226 L CB -0.269 41.583 42.059 -0.345 0.000 0.941 226 L HN 0.159 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.326 120.400 -0.123 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543