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 3gz5_1_B DATA FIRST_RESID 18 DATA SEQUENCE QLLTVDAVLF TYHDQQLKVL LVQRSNHPFL GLWGLPGGFI DETCDESLEQ DATA SEQUENCE TVLRKLAEKT AVVPPYIEQL CTVGNNSRDA RGWSVTVCYT ALMSYQACQI DATA SEQUENCE QIASVSDVKW WPLADVLQMP LAFDHLQLIE QARERLTQKA LYSLVPGFAL DATA SEQUENCE SEPFTLPELQ HVHEVLLGKP IQGKSFRRRV EQADLLIDTG LKRTXXGRPA DATA SEQUENCE NLYCLKPDTA SYRFLRNL 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 176.075 176.000 0.125 0.000 1.003 18 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 18 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 19 L N 1.959 123.290 121.223 0.181 0.000 2.456 19 L HA 0.357 4.698 4.340 0.001 0.000 0.277 19 L C -0.723 176.275 176.870 0.214 0.000 1.124 19 L CA -0.073 54.903 54.840 0.227 0.000 0.880 19 L CB 0.085 42.277 42.059 0.222 0.000 1.192 19 L HN 0.453 nan 8.230 nan 0.000 0.463 20 L N 5.010 126.382 121.223 0.249 0.000 2.343 20 L HA 0.647 4.987 4.340 0.001 0.000 0.278 20 L C 0.040 177.015 176.870 0.176 0.000 0.996 20 L CA 0.128 55.075 54.840 0.178 0.000 0.831 20 L CB 1.703 43.850 42.059 0.147 0.000 1.232 20 L HN 0.652 nan 8.230 nan 0.000 0.413 21 T N 1.643 116.217 114.554 0.034 0.000 2.907 21 T HA 0.866 5.216 4.350 0.001 0.000 0.290 21 T C -0.776 173.903 174.700 -0.036 0.000 1.066 21 T CA -0.804 61.245 62.100 -0.086 0.000 1.012 21 T CB 1.709 70.406 68.868 -0.285 0.000 1.184 21 T HN 0.293 nan 8.240 nan 0.000 0.522 22 V N 1.350 121.232 119.914 -0.053 0.000 2.604 22 V HA 0.643 4.763 4.120 0.001 0.000 0.305 22 V C -0.990 175.079 176.094 -0.042 0.000 1.043 22 V CA -0.731 61.575 62.300 0.011 0.000 0.888 22 V CB 1.864 33.707 31.823 0.034 0.000 0.995 22 V HN 0.998 nan 8.190 nan 0.000 0.429 23 D N 1.785 122.182 120.400 -0.005 0.000 2.523 23 D HA 0.849 5.490 4.640 0.001 0.000 0.236 23 D C -0.696 175.607 176.300 0.006 0.000 1.094 23 D CA -0.250 53.705 54.000 -0.075 0.000 0.942 23 D CB 2.509 43.186 40.800 -0.204 0.000 1.447 23 D HN 0.805 nan 8.370 nan 0.000 0.479 24 A N 0.565 123.354 122.820 -0.051 0.000 2.408 24 A HA 0.517 4.837 4.320 0.001 0.000 0.295 24 A C -1.044 176.497 177.584 -0.071 0.000 1.040 24 A CA -0.639 51.395 52.037 -0.004 0.000 0.707 24 A CB 1.245 20.233 19.000 -0.020 0.000 1.235 24 A HN 0.240 nan 8.150 nan 0.000 0.418 25 V N 3.346 123.224 119.914 -0.060 0.000 2.339 25 V HA 0.285 4.405 4.120 0.001 0.000 0.261 25 V C -0.175 175.807 176.094 -0.186 0.000 1.058 25 V CA -0.178 62.011 62.300 -0.186 0.000 0.897 25 V CB 0.389 32.102 31.823 -0.183 0.000 1.052 25 V HN 0.725 nan 8.190 nan 0.000 0.480 26 L N 6.676 127.797 121.223 -0.171 0.000 2.257 26 L HA 0.648 4.989 4.340 0.001 0.000 0.290 26 L C -0.775 176.132 176.870 0.062 0.000 1.044 26 L CA 0.311 55.164 54.840 0.021 0.000 0.810 26 L CB 0.525 42.619 42.059 0.057 0.000 1.193 26 L HN 0.368 nan 8.230 nan 0.000 0.425 27 F N 3.190 123.347 119.950 0.345 0.000 2.458 27 F HA 0.719 5.246 4.527 0.000 0.000 0.330 27 F C 0.803 176.767 175.800 0.273 0.000 1.082 27 F CA -0.303 57.897 58.000 0.334 0.000 0.995 27 F CB 2.103 41.222 39.000 0.198 0.000 1.170 27 F HN 0.528 nan 8.300 nan 0.000 0.478 28 T N 0.653 115.370 114.554 0.273 0.000 2.831 28 T HA 0.476 4.826 4.350 0.001 0.000 0.287 28 T C -2.154 172.601 174.700 0.091 0.000 1.070 28 T CA -0.496 61.615 62.100 0.018 0.000 1.010 28 T CB 1.057 69.633 68.868 -0.486 0.000 1.264 28 T HN 0.442 nan 8.240 nan 0.000 0.532 29 Y N 2.120 122.378 120.300 -0.071 0.000 2.338 29 Y HA 0.616 5.167 4.550 0.001 0.000 0.333 29 Y C -0.796 175.066 175.900 -0.063 0.000 0.968 29 Y CA -0.624 57.438 58.100 -0.063 0.000 1.123 29 Y CB 0.812 39.237 38.460 -0.058 0.000 1.165 29 Y HN 0.729 nan 8.280 nan 0.000 0.452 30 H N 6.249 124.846 119.070 -0.789 0.000 3.026 30 H HA 0.185 4.741 4.556 0.001 0.000 0.352 30 H C -1.048 173.844 175.328 -0.727 0.000 1.090 30 H CA -0.347 55.223 56.048 -0.796 0.000 1.268 30 H CB 1.599 30.698 29.762 -1.104 0.000 1.816 30 H HN 0.892 nan 8.280 nan 0.000 0.518 31 D N 3.819 123.611 120.400 -1.014 0.000 2.803 31 D HA -0.153 4.487 4.640 0.001 0.000 0.233 31 D C -0.486 175.543 176.300 -0.451 0.000 1.182 31 D CA 0.736 54.272 54.000 -0.772 0.000 0.726 31 D CB -0.218 39.992 40.800 -0.984 0.000 0.987 31 D HN 0.638 nan 8.370 nan 0.000 0.412 32 Q N 0.902 120.490 119.800 -0.355 0.000 2.851 32 Q HA 0.224 4.564 4.340 0.001 0.000 0.331 32 Q C 0.190 175.966 176.000 -0.373 0.000 0.979 32 Q CA -0.554 54.964 55.803 -0.475 0.000 0.955 32 Q CB 0.559 29.215 28.738 -0.136 0.000 1.298 32 Q HN 0.613 nan 8.270 nan 0.000 0.432 33 Q N 0.070 119.587 119.800 -0.472 0.000 2.544 33 Q HA 0.635 4.976 4.340 0.001 0.000 0.291 33 Q C -0.952 174.965 176.000 -0.138 0.000 1.068 33 Q CA -1.135 54.562 55.803 -0.177 0.000 0.785 33 Q CB 1.344 30.028 28.738 -0.090 0.000 1.481 33 Q HN 0.322 nan 8.270 nan 0.000 0.430 34 L N 1.392 122.655 121.223 0.067 0.000 2.455 34 L HA 0.286 4.626 4.340 0.001 0.000 0.272 34 L C -0.184 176.785 176.870 0.166 0.000 1.174 34 L CA 0.253 55.186 54.840 0.155 0.000 0.869 34 L CB 0.263 42.420 42.059 0.164 0.000 1.130 34 L HN 0.496 nan 8.230 nan 0.000 0.474 35 K N 2.474 122.991 120.400 0.195 0.000 2.259 35 K HA 0.637 4.958 4.320 0.001 0.000 0.252 35 K C -1.263 175.628 176.600 0.485 0.000 0.936 35 K CA -0.708 55.746 56.287 0.277 0.000 0.810 35 K CB 2.901 35.488 32.500 0.146 0.000 1.143 35 K HN 0.262 nan 8.250 nan 0.000 0.427 36 V N 4.331 124.535 119.914 0.484 0.000 2.495 36 V HA 0.371 4.491 4.120 0.001 0.000 0.298 36 V C -1.134 175.160 176.094 0.334 0.000 1.031 36 V CA -1.068 61.412 62.300 0.299 0.000 0.871 36 V CB 1.478 33.298 31.823 -0.005 0.000 0.988 36 V HN 0.634 nan 8.190 nan 0.000 0.432 37 L N 7.676 128.930 121.223 0.051 0.000 2.361 37 L HA 0.489 4.829 4.340 0.001 0.000 0.278 37 L C -0.624 176.208 176.870 -0.063 0.000 1.113 37 L CA 0.788 55.426 54.840 -0.337 0.000 0.849 37 L CB 0.300 41.886 42.059 -0.789 0.000 1.155 37 L HN 0.632 nan 8.230 nan 0.000 0.452 38 L N 5.246 126.543 121.223 0.124 0.000 2.333 38 L HA 0.717 5.057 4.340 0.001 0.000 0.263 38 L C -1.046 176.113 176.870 0.481 0.000 1.014 38 L CA -1.098 53.923 54.840 0.303 0.000 0.820 38 L CB 2.294 44.558 42.059 0.343 0.000 1.352 38 L HN 0.229 nan 8.230 nan 0.000 0.421 39 V N 1.078 121.255 119.914 0.439 0.000 2.638 39 V HA 0.296 4.416 4.120 0.001 0.000 0.306 39 V C -0.469 175.601 176.094 -0.041 0.000 1.052 39 V CA -0.608 61.820 62.300 0.214 0.000 0.885 39 V CB 1.887 33.747 31.823 0.062 0.000 0.999 39 V HN 0.725 nan 8.190 nan 0.000 0.424 40 Q N 3.473 122.929 119.800 -0.573 0.000 2.286 40 Q HA 0.356 4.696 4.340 0.001 0.000 0.257 40 Q C -0.159 175.579 176.000 -0.436 0.000 0.941 40 Q CA -0.562 54.647 55.803 -0.989 0.000 0.912 40 Q CB 0.856 28.694 28.738 -1.500 0.000 1.192 40 Q HN 0.556 nan 8.270 nan 0.000 0.410 41 R N 2.087 122.390 120.500 -0.329 0.000 2.309 41 R HA 0.038 4.378 4.340 0.001 0.000 0.331 41 R C 0.297 176.508 176.300 -0.149 0.000 1.116 41 R CA 0.062 56.067 56.100 -0.158 0.000 0.970 41 R CB 0.163 30.409 30.300 -0.090 0.000 1.024 41 R HN 0.561 nan 8.270 nan 0.000 0.472 42 S N 2.329 117.965 115.700 -0.106 0.000 2.994 42 S HA 0.146 4.616 4.470 0.001 0.000 0.247 42 S C -0.083 174.505 174.600 -0.020 0.000 1.323 42 S CA -0.635 57.523 58.200 -0.071 0.000 1.246 42 S CB -0.362 62.803 63.200 -0.058 0.000 0.994 42 S HN 0.556 nan 8.310 nan 0.000 0.484 43 N N 0.390 119.083 118.700 -0.012 0.000 3.186 43 N HA 0.195 4.935 4.740 0.001 0.000 0.230 43 N C -1.648 173.900 175.510 0.063 0.000 1.062 43 N CA -0.285 52.795 53.050 0.050 0.000 1.084 43 N CB 0.993 39.525 38.487 0.075 0.000 1.662 43 N HN 0.489 nan 8.380 nan 0.000 0.627 44 H N 2.115 121.192 119.070 0.011 0.000 2.790 44 H HA 0.279 4.835 4.556 0.001 0.000 0.358 44 H C -1.457 173.896 175.328 0.041 0.000 1.103 44 H CA -0.344 55.699 56.048 -0.009 0.000 1.426 44 H CB 0.787 30.536 29.762 -0.021 0.000 1.424 44 H HN 0.406 nan 8.280 nan 0.000 0.599 45 P HA -0.001 nan 4.420 nan 0.000 0.318 45 P C -0.277 176.884 177.300 -0.231 0.000 1.309 45 P CA -0.453 62.623 63.100 -0.041 0.000 0.736 45 P CB 0.401 32.026 31.700 -0.125 0.000 1.440 46 F N -3.096 116.626 119.950 -0.381 0.000 2.806 46 F HA -0.216 4.311 4.527 0.001 0.000 0.214 46 F C 1.129 176.716 175.800 -0.355 0.000 1.045 46 F CA -0.204 57.534 58.000 -0.437 0.000 0.810 46 F CB -1.677 36.909 39.000 -0.689 0.000 0.651 46 F HN 0.117 nan 8.300 nan 0.000 0.832 47 L N 0.818 121.875 121.223 -0.278 0.000 2.461 47 L HA 0.509 4.850 4.340 0.001 0.000 0.272 47 L C 1.353 178.111 176.870 -0.187 0.000 1.197 47 L CA 1.000 55.690 54.840 -0.250 0.000 0.836 47 L CB 1.024 42.844 42.059 -0.397 0.000 1.105 47 L HN 0.441 nan 8.230 nan 0.000 0.477 48 G N 3.272 111.966 108.800 -0.176 0.000 2.270 48 G HA2 -0.303 3.657 3.960 0.001 0.000 0.268 48 G HA3 -0.303 3.657 3.960 0.001 0.000 0.268 48 G C 0.345 175.105 174.900 -0.234 0.000 0.982 48 G CA 0.701 45.686 45.100 -0.192 0.000 0.628 48 G HN 0.659 nan 8.290 nan 0.000 0.544 49 L N -0.748 120.365 121.223 -0.183 0.000 2.453 49 L HA 0.530 4.870 4.340 0.001 0.000 0.261 49 L C 0.821 177.553 176.870 -0.229 0.000 1.179 49 L CA -0.968 53.788 54.840 -0.139 0.000 0.813 49 L CB 0.375 42.384 42.059 -0.084 0.000 1.110 49 L HN 0.202 nan 8.230 nan 0.000 0.466 50 W N 0.576 121.806 121.300 -0.117 0.000 2.313 50 W HA 0.587 5.247 4.660 0.000 0.000 0.328 50 W C 0.575 177.045 176.519 -0.082 0.000 1.197 50 W CA 0.138 57.420 57.345 -0.105 0.000 1.235 50 W CB 1.191 30.521 29.460 -0.218 0.000 1.158 50 W HN 0.484 nan 8.180 nan 0.000 0.578 51 G N 0.704 109.647 108.800 0.238 0.000 2.600 51 G HA2 0.523 4.483 3.960 0.001 0.000 0.293 51 G HA3 0.523 4.483 3.960 0.001 0.000 0.293 51 G C -1.621 173.442 174.900 0.272 0.000 1.408 51 G CA -1.291 43.994 45.100 0.309 0.000 0.782 51 G HN 0.415 nan 8.290 nan 0.000 0.482 52 L N 1.754 123.122 121.223 0.242 0.000 2.483 52 L HA 0.242 4.582 4.340 0.001 0.000 0.276 52 L C -1.571 175.290 176.870 -0.015 0.000 1.213 52 L CA -1.208 53.604 54.840 -0.047 0.000 0.843 52 L CB 0.346 42.187 42.059 -0.363 0.000 1.107 52 L HN 0.283 nan 8.230 nan 0.000 0.487 53 P HA 0.280 nan 4.420 nan 0.000 0.268 53 P C -0.056 177.194 177.300 -0.084 0.000 1.205 53 P CA 0.116 63.183 63.100 -0.054 0.000 0.771 53 P CB 1.202 32.857 31.700 -0.074 0.000 0.858 54 G N -0.382 108.368 108.800 -0.083 0.000 2.341 54 G HA2 0.529 4.489 3.960 0.001 0.000 0.293 54 G HA3 0.529 4.489 3.960 0.001 0.000 0.293 54 G C -0.799 174.013 174.900 -0.147 0.000 1.298 54 G CA 0.333 45.366 45.100 -0.112 0.000 0.868 54 G HN 0.847 nan 8.290 nan 0.000 0.540 55 G N -1.776 106.897 108.800 -0.212 0.000 2.373 55 G HA2 0.516 4.477 3.960 0.001 0.000 0.250 55 G HA3 0.516 4.477 3.960 0.001 0.000 0.250 55 G C -1.142 173.559 174.900 -0.332 0.000 1.304 55 G CA -0.294 44.571 45.100 -0.391 0.000 0.948 55 G HN 1.123 nan 8.290 nan 0.000 0.474 56 F N 0.942 120.891 119.950 -0.001 0.000 2.389 56 F HA 0.614 5.142 4.527 0.000 0.000 0.337 56 F C 1.379 177.176 175.800 -0.004 0.000 1.112 56 F CA -0.513 57.487 58.000 0.001 0.000 1.192 56 F CB 0.695 39.698 39.000 0.005 0.000 1.185 56 F HN 0.272 nan 8.300 nan 0.000 0.552 57 I N 2.110 122.806 120.570 0.209 0.000 2.648 57 I HA -0.023 4.147 4.170 0.001 0.000 0.284 57 I C 0.066 176.241 176.117 0.097 0.000 1.153 57 I CA 0.471 61.837 61.300 0.109 0.000 1.426 57 I CB 0.214 38.266 38.000 0.086 0.000 1.381 57 I HN 0.456 nan 8.210 nan 0.000 0.571 58 D N 6.543 126.977 120.400 0.058 0.000 2.441 58 D HA 0.130 4.771 4.640 0.001 0.000 0.231 58 D C 0.659 176.972 176.300 0.021 0.000 1.073 58 D CA -0.325 53.699 54.000 0.039 0.000 0.850 58 D CB 1.016 41.837 40.800 0.035 0.000 1.062 58 D HN 0.520 nan 8.370 nan 0.000 0.524 59 E N 1.148 121.357 120.200 0.015 0.000 2.338 59 E HA -0.111 4.240 4.350 0.001 0.000 0.197 59 E C 1.503 178.105 176.600 0.004 0.000 1.007 59 E CA 0.852 57.257 56.400 0.009 0.000 0.849 59 E CB 0.171 29.873 29.700 0.005 0.000 0.774 59 E HN 0.540 nan 8.360 nan 0.000 0.506 60 T N -2.011 112.545 114.554 0.004 0.000 3.088 60 T HA -0.019 4.331 4.350 0.001 0.000 0.259 60 T C 2.019 176.720 174.700 0.001 0.000 1.122 60 T CA 0.731 62.831 62.100 0.001 0.000 1.095 60 T CB -0.273 68.596 68.868 0.001 0.000 0.930 60 T HN 0.397 nan 8.240 nan 0.000 0.508 61 C N -1.234 118.067 119.300 0.002 0.000 4.049 61 C HA 0.425 4.886 4.460 0.001 0.000 0.493 61 C C -0.313 174.674 174.990 -0.005 0.000 1.535 61 C CA -0.796 58.221 59.018 -0.002 0.000 2.218 61 C CB -0.229 27.509 27.740 -0.002 0.000 3.323 61 C HN 0.212 nan 8.230 nan 0.000 0.654 62 D N 2.421 122.819 120.400 -0.002 0.000 2.249 62 D HA 0.277 4.918 4.640 0.001 0.000 0.246 62 D C 0.500 176.798 176.300 -0.003 0.000 1.114 62 D CA 0.081 54.077 54.000 -0.006 0.000 0.854 62 D CB 1.154 41.953 40.800 -0.003 0.000 1.132 62 D HN 0.534 nan 8.370 nan 0.000 0.461 63 E N 0.177 120.373 120.200 -0.006 0.000 2.460 63 E HA 0.059 4.410 4.350 0.001 0.000 0.200 63 E C 0.370 176.970 176.600 0.001 0.000 1.011 63 E CA 0.087 56.485 56.400 -0.002 0.000 0.912 63 E CB 0.538 30.236 29.700 -0.004 0.000 0.953 63 E HN 0.427 nan 8.360 nan 0.000 0.494 64 S N -0.965 114.734 115.700 -0.002 0.000 2.638 64 S HA 0.323 4.793 4.470 0.001 0.000 0.274 64 S C 0.610 175.213 174.600 0.004 0.000 1.157 64 S CA -0.791 57.413 58.200 0.006 0.000 0.826 64 S CB 0.939 64.142 63.200 0.005 0.000 1.139 64 S HN 0.013 nan 8.310 nan 0.000 0.474 65 L N 0.835 122.077 121.223 0.033 0.000 2.083 65 L HA -0.046 4.294 4.340 0.001 0.000 0.209 65 L C 2.861 179.701 176.870 -0.050 0.000 1.083 65 L CA 1.880 56.750 54.840 0.051 0.000 0.752 65 L CB -0.504 41.650 42.059 0.159 0.000 0.899 65 L HN 0.934 nan 8.230 nan 0.000 0.433 66 E N 0.068 120.239 120.200 -0.048 0.000 2.077 66 E HA -0.269 4.081 4.350 0.001 0.000 0.193 66 E C 2.190 178.676 176.600 -0.190 0.000 0.989 66 E CA 1.310 57.597 56.400 -0.189 0.000 0.800 66 E CB 0.047 29.702 29.700 -0.076 0.000 0.746 66 E HN 0.539 nan 8.360 nan 0.000 0.452 67 Q N -0.356 119.382 119.800 -0.103 0.000 2.124 67 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 67 Q C 2.261 178.203 176.000 -0.097 0.000 0.977 67 Q CA 1.879 57.631 55.803 -0.085 0.000 0.850 67 Q CB -0.121 28.589 28.738 -0.047 0.000 0.901 67 Q HN 0.307 nan 8.270 nan 0.000 0.429 68 T N 0.765 115.263 114.554 -0.093 0.000 2.635 68 T HA -0.162 4.189 4.350 0.001 0.000 0.267 68 T C 1.901 176.514 174.700 -0.144 0.000 1.040 68 T CA 1.465 63.513 62.100 -0.086 0.000 1.156 68 T CB -0.468 68.371 68.868 -0.049 0.000 0.863 68 T HN 0.128 nan 8.240 nan 0.000 0.430 69 V N 0.966 120.721 119.914 -0.265 0.000 2.626 69 V HA -0.005 4.116 4.120 0.001 0.000 0.252 69 V C 2.183 178.130 176.094 -0.245 0.000 1.067 69 V CA 1.289 63.389 62.300 -0.334 0.000 1.081 69 V CB -0.475 30.910 31.823 -0.730 0.000 0.686 69 V HN 0.459 nan 8.190 nan 0.000 0.468 70 L N -0.382 120.712 121.223 -0.215 0.000 2.109 70 L HA -0.082 4.258 4.340 0.001 0.000 0.207 70 L C 2.688 179.501 176.870 -0.094 0.000 1.086 70 L CA 1.793 56.548 54.840 -0.140 0.000 0.760 70 L CB -0.650 41.337 42.059 -0.120 0.000 0.910 70 L HN 0.277 nan 8.230 nan 0.000 0.437 71 R N 0.584 121.032 120.500 -0.086 0.000 2.070 71 R HA -0.166 4.174 4.340 0.001 0.000 0.233 71 R C 2.294 178.558 176.300 -0.060 0.000 1.137 71 R CA 1.311 57.375 56.100 -0.059 0.000 0.945 71 R CB 0.051 30.323 30.300 -0.046 0.000 0.845 71 R HN 0.117 nan 8.270 nan 0.000 0.430 72 K N 0.756 121.110 120.400 -0.075 0.000 2.152 72 K HA -0.136 4.185 4.320 0.001 0.000 0.206 72 K C 2.126 178.683 176.600 -0.072 0.000 1.048 72 K CA 1.128 57.372 56.287 -0.071 0.000 0.933 72 K CB -0.355 32.095 32.500 -0.084 0.000 0.721 72 K HN 0.331 nan 8.250 nan 0.000 0.447 73 L N 0.258 121.432 121.223 -0.081 0.000 2.072 73 L HA -0.072 4.268 4.340 0.001 0.000 0.205 73 L C 2.464 179.300 176.870 -0.057 0.000 1.079 73 L CA 1.057 55.853 54.840 -0.073 0.000 0.752 73 L CB -0.515 41.504 42.059 -0.067 0.000 0.906 73 L HN 0.071 nan 8.230 nan 0.000 0.436 74 A N -0.326 122.466 122.820 -0.047 0.000 2.014 74 A HA -0.166 4.154 4.320 0.001 0.000 0.218 74 A C 2.079 179.644 177.584 -0.032 0.000 1.163 74 A CA 1.122 53.139 52.037 -0.033 0.000 0.652 74 A CB -0.340 18.643 19.000 -0.028 0.000 0.808 74 A HN 0.419 nan 8.150 nan 0.000 0.449 75 E N -0.427 119.752 120.200 -0.036 0.000 2.333 75 E HA -0.137 4.213 4.350 0.001 0.000 0.198 75 E C 1.389 177.968 176.600 -0.036 0.000 1.007 75 E CA 0.833 57.215 56.400 -0.031 0.000 0.845 75 E CB 0.083 29.766 29.700 -0.028 0.000 0.766 75 E HN 0.393 nan 8.360 nan 0.000 0.507 76 K N -0.756 119.614 120.400 -0.050 0.000 2.350 76 K HA 0.052 4.372 4.320 0.001 0.000 0.196 76 K C 1.971 178.525 176.600 -0.077 0.000 1.084 76 K CA 1.173 57.421 56.287 -0.065 0.000 0.967 76 K CB 0.586 33.033 32.500 -0.087 0.000 0.950 76 K HN 0.157 nan 8.250 nan 0.000 0.512 77 T N -2.940 111.575 114.554 -0.066 0.000 2.971 77 T HA 0.406 4.756 4.350 0.001 0.000 0.252 77 T C 1.098 175.785 174.700 -0.022 0.000 1.022 77 T CA 0.611 62.678 62.100 -0.055 0.000 0.980 77 T CB 0.505 69.350 68.868 -0.039 0.000 1.044 77 T HN 0.106 nan 8.240 nan 0.000 0.501 78 A N 0.108 122.917 122.820 -0.019 0.000 2.899 78 A HA -0.024 4.296 4.320 0.001 0.000 0.257 78 A C 0.302 177.888 177.584 0.005 0.000 1.335 78 A CA 0.902 52.935 52.037 -0.007 0.000 0.924 78 A CB -2.523 16.474 19.000 -0.006 0.000 1.105 78 A HN 1.046 nan 8.150 nan 0.000 0.765 79 V N -0.873 119.047 119.914 0.010 0.000 2.841 79 V HA 0.565 4.686 4.120 0.001 0.000 0.310 79 V C 0.307 176.413 176.094 0.020 0.000 1.090 79 V CA -0.579 61.736 62.300 0.025 0.000 0.930 79 V CB 1.978 33.833 31.823 0.052 0.000 1.014 79 V HN 0.575 nan 8.190 nan 0.000 0.425 80 V N 5.183 125.108 119.914 0.018 0.000 2.455 80 V HA 0.260 4.381 4.120 0.001 0.000 0.273 80 V C -1.916 174.198 176.094 0.034 0.000 1.045 80 V CA -1.151 61.154 62.300 0.009 0.000 0.976 80 V CB 0.877 32.698 31.823 -0.003 0.000 0.993 80 V HN 0.803 nan 8.190 nan 0.000 0.475 81 P HA 0.196 nan 4.420 nan 0.000 0.271 81 P C -1.894 175.438 177.300 0.053 0.000 1.218 81 P CA -1.358 61.790 63.100 0.080 0.000 0.780 81 P CB 0.109 31.864 31.700 0.091 0.000 0.901 82 P HA -0.035 nan 4.420 nan 0.000 0.229 82 P C -0.426 176.775 177.300 -0.164 0.000 1.160 82 P CA 1.048 64.174 63.100 0.043 0.000 0.777 82 P CB 0.200 32.032 31.700 0.220 0.000 0.814 83 Y N 0.108 120.242 120.300 -0.277 0.000 2.421 83 Y HA 0.654 5.205 4.550 0.000 0.000 0.339 83 Y C -1.242 174.586 175.900 -0.120 0.000 0.996 83 Y CA -1.281 56.579 58.100 -0.399 0.000 1.046 83 Y CB 1.453 39.509 38.460 -0.673 0.000 1.226 83 Y HN -0.261 nan 8.280 nan 0.000 0.445 84 I N 5.412 125.522 120.570 -0.765 0.000 2.722 84 I HA 0.434 4.604 4.170 0.001 0.000 0.292 84 I C -1.950 173.872 176.117 -0.490 0.000 1.267 84 I CA -0.239 60.817 61.300 -0.407 0.000 1.036 84 I CB 1.881 39.780 38.000 -0.168 0.000 1.281 84 I HN 0.804 nan 8.210 nan 0.000 0.423 85 E N 6.261 126.367 120.200 -0.157 0.000 2.335 85 E HA 0.239 4.589 4.350 0.001 0.000 0.280 85 E C -1.613 174.997 176.600 0.015 0.000 0.918 85 E CA -0.694 55.665 56.400 -0.069 0.000 0.765 85 E CB 1.997 31.662 29.700 -0.059 0.000 1.218 85 E HN 0.655 nan 8.360 nan 0.000 0.425 86 Q N 3.247 122.938 119.800 -0.182 0.000 2.300 86 Q HA 0.018 4.359 4.340 0.001 0.000 0.280 86 Q C 0.413 176.256 176.000 -0.263 0.000 1.033 86 Q CA -0.006 55.444 55.803 -0.589 0.000 0.903 86 Q CB 0.876 29.256 28.738 -0.596 0.000 1.195 86 Q HN 0.609 nan 8.270 nan 0.000 0.386 87 L N 5.189 126.271 121.223 -0.236 0.000 2.116 87 L HA 0.170 4.511 4.340 0.001 0.000 0.200 87 L C 0.168 176.981 176.870 -0.095 0.000 1.084 87 L CA 1.295 56.081 54.840 -0.090 0.000 0.766 87 L CB 0.407 42.452 42.059 -0.024 0.000 0.930 87 L HN 0.952 nan 8.230 nan 0.000 0.453 88 C N -4.046 115.180 119.300 -0.122 0.000 3.292 88 C HA 0.634 5.094 4.460 0.001 0.000 0.338 88 C C -0.477 174.461 174.990 -0.087 0.000 1.323 88 C CA -0.748 58.221 59.018 -0.082 0.000 1.232 88 C CB 0.889 28.606 27.740 -0.038 0.000 1.517 88 C HN 0.265 nan 8.230 nan 0.000 0.470 89 T N 1.786 116.310 114.554 -0.051 0.000 2.809 89 T HA 0.633 4.984 4.350 0.001 0.000 0.284 89 T C -0.463 174.236 174.700 -0.001 0.000 0.992 89 T CA -0.259 61.826 62.100 -0.025 0.000 0.957 89 T CB 1.322 70.184 68.868 -0.010 0.000 0.942 89 T HN 0.781 nan 8.240 nan 0.000 0.439 90 V N 2.700 122.614 119.914 -0.001 0.000 2.435 90 V HA 0.899 5.019 4.120 0.001 0.000 0.290 90 V C 0.509 176.611 176.094 0.013 0.000 1.030 90 V CA -0.516 61.783 62.300 -0.001 0.000 0.881 90 V CB 1.740 33.554 31.823 -0.015 0.000 0.983 90 V HN 1.049 nan 8.190 nan 0.000 0.445 91 G N 4.675 113.478 108.800 0.005 0.000 2.684 91 G HA2 0.668 4.628 3.960 0.001 0.000 0.289 91 G HA3 0.668 4.628 3.960 0.001 0.000 0.289 91 G C -1.262 173.434 174.900 -0.340 0.000 1.416 91 G CA -0.551 44.548 45.100 -0.001 0.000 1.235 91 G HN 0.859 nan 8.290 nan 0.000 0.576 92 N N 0.251 118.452 118.700 -0.833 0.000 3.339 92 N HA 0.153 4.894 4.740 0.001 0.000 0.275 92 N C -0.484 174.231 175.510 -1.324 0.000 1.514 92 N CA -0.800 51.534 53.050 -1.193 0.000 0.879 92 N CB 0.917 39.110 38.487 -0.489 0.000 1.557 92 N HN 0.366 nan 8.380 nan 0.000 0.524 93 N N -1.177 116.919 118.700 -1.006 0.000 2.230 93 N HA 0.030 4.770 4.740 0.001 0.000 0.202 93 N C 0.488 175.839 175.510 -0.265 0.000 1.119 93 N CA 0.476 53.119 53.050 -0.678 0.000 0.851 93 N CB 0.070 38.309 38.487 -0.412 0.000 0.990 93 N HN 0.572 nan 8.380 nan 0.000 0.497 94 S N 0.199 115.764 115.700 -0.225 0.000 2.593 94 S HA 0.078 4.549 4.470 0.001 0.000 0.235 94 S C 1.666 176.252 174.600 -0.024 0.000 1.059 94 S CA -0.473 57.673 58.200 -0.090 0.000 0.953 94 S CB -0.144 63.010 63.200 -0.077 0.000 0.897 94 S HN 0.348 nan 8.310 nan 0.000 0.507 95 R N 0.988 121.462 120.500 -0.044 0.000 2.237 95 R HA 0.151 4.492 4.340 0.001 0.000 0.219 95 R C -0.230 176.188 176.300 0.196 0.000 1.080 95 R CA 1.147 57.277 56.100 0.050 0.000 0.995 95 R CB -0.398 29.902 30.300 0.001 0.000 0.875 95 R HN 0.378 nan 8.270 nan 0.000 0.462 96 D N -0.723 119.772 120.400 0.159 0.000 2.896 96 D HA 0.304 4.945 4.640 0.001 0.000 0.241 96 D C -0.057 176.355 176.300 0.185 0.000 1.188 96 D CA -0.422 53.751 54.000 0.288 0.000 0.879 96 D CB 2.208 43.141 40.800 0.221 0.000 1.553 96 D HN 0.014 nan 8.370 nan 0.000 0.515 97 A N 4.066 127.001 122.820 0.191 0.000 2.014 97 A HA -0.076 4.244 4.320 0.001 0.000 0.218 97 A C 1.854 179.490 177.584 0.086 0.000 1.163 97 A CA 0.870 52.958 52.037 0.084 0.000 0.652 97 A CB -0.114 18.883 19.000 -0.005 0.000 0.808 97 A HN 0.640 nan 8.150 nan 0.000 0.449 98 R N -0.873 119.705 120.500 0.131 0.000 2.148 98 R HA 0.210 4.550 4.340 0.001 0.000 0.227 98 R C 0.990 177.360 176.300 0.117 0.000 1.103 98 R CA 0.655 56.826 56.100 0.119 0.000 0.983 98 R CB -0.107 30.285 30.300 0.153 0.000 0.874 98 R HN 0.543 nan 8.270 nan 0.000 0.451 99 G N -1.372 107.506 108.800 0.131 0.000 2.315 99 G HA2 0.049 4.010 3.960 0.001 0.000 0.294 99 G HA3 0.049 4.010 3.960 0.001 0.000 0.294 99 G C -1.888 173.121 174.900 0.182 0.000 1.300 99 G CA -1.093 44.101 45.100 0.156 0.000 0.843 99 G HN 0.162 nan 8.290 nan 0.000 0.527 100 W N 1.808 123.138 121.300 0.050 0.000 2.343 100 W HA 0.399 5.060 4.660 0.000 0.000 0.337 100 W C 1.030 177.577 176.519 0.047 0.000 1.320 100 W CA 1.732 59.103 57.345 0.044 0.000 1.290 100 W CB 0.672 30.152 29.460 0.033 0.000 1.206 100 W HN 0.790 nan 8.180 nan 0.000 0.565 101 S N 3.320 119.165 115.700 0.241 0.000 2.546 101 S HA 0.797 5.267 4.470 0.001 0.000 0.274 101 S C -1.440 173.272 174.600 0.187 0.000 1.121 101 S CA -1.193 57.136 58.200 0.214 0.000 0.887 101 S CB 1.853 65.100 63.200 0.079 0.000 1.094 101 S HN 0.207 nan 8.310 nan 0.000 0.474 102 V N 1.655 121.683 119.914 0.191 0.000 2.540 102 V HA 0.727 4.847 4.120 0.001 0.000 0.302 102 V C -0.226 175.906 176.094 0.063 0.000 1.035 102 V CA -0.390 62.003 62.300 0.156 0.000 0.873 102 V CB 1.844 33.794 31.823 0.212 0.000 0.992 102 V HN 1.036 nan 8.190 nan 0.000 0.428 103 T N 4.038 118.606 114.554 0.023 0.000 2.841 103 T HA 0.535 4.885 4.350 0.001 0.000 0.285 103 T C -0.775 173.924 174.700 -0.002 0.000 0.991 103 T CA -0.273 61.819 62.100 -0.012 0.000 0.966 103 T CB 1.244 70.075 68.868 -0.062 0.000 0.962 103 T HN 0.372 nan 8.240 nan 0.000 0.438 104 V N 4.934 124.858 119.914 0.018 0.000 2.368 104 V HA 0.328 4.448 4.120 0.001 0.000 0.266 104 V C 0.674 176.784 176.094 0.027 0.000 1.045 104 V CA -0.851 61.456 62.300 0.012 0.000 0.899 104 V CB 0.479 32.342 31.823 0.066 0.000 1.006 104 V HN 0.982 nan 8.190 nan 0.000 0.470 105 C N 6.706 125.967 119.300 -0.065 0.000 2.319 105 C HA 0.702 5.163 4.460 0.001 0.000 0.335 105 C C -0.375 174.533 174.990 -0.137 0.000 1.274 105 C CA -0.591 58.406 59.018 -0.036 0.000 1.806 105 C CB -0.091 27.617 27.740 -0.053 0.000 2.329 105 C HN 0.792 nan 8.230 nan 0.000 0.524 106 Y N 2.381 122.660 120.300 -0.035 0.000 2.509 106 Y HA 0.481 5.032 4.550 0.001 0.000 0.341 106 Y C 0.889 176.801 175.900 0.020 0.000 1.038 106 Y CA -0.386 57.706 58.100 -0.015 0.000 1.089 106 Y CB 1.880 40.318 38.460 -0.035 0.000 1.241 106 Y HN 0.516 nan 8.280 nan 0.000 0.468 107 T N 2.094 116.774 114.554 0.210 0.000 2.829 107 T HA 0.787 5.138 4.350 0.001 0.000 0.282 107 T C -0.635 174.234 174.700 0.281 0.000 0.990 107 T CA -0.639 61.618 62.100 0.262 0.000 1.028 107 T CB 1.114 70.175 68.868 0.321 0.000 0.951 107 T HN 0.722 nan 8.240 nan 0.000 0.460 108 A N 2.811 125.809 122.820 0.296 0.000 2.515 108 A HA 0.917 5.237 4.320 0.001 0.000 0.296 108 A C -1.517 176.311 177.584 0.407 0.000 1.094 108 A CA -0.797 51.420 52.037 0.301 0.000 0.718 108 A CB 1.283 20.378 19.000 0.158 0.000 1.307 108 A HN 0.776 nan 8.150 nan 0.000 0.408 109 L N 1.349 122.817 121.223 0.408 0.000 2.431 109 L HA 0.781 5.121 4.340 0.001 0.000 0.266 109 L C -0.380 176.692 176.870 0.337 0.000 0.978 109 L CA -0.393 54.679 54.840 0.386 0.000 0.822 109 L CB 2.053 44.320 42.059 0.346 0.000 1.310 109 L HN 1.025 nan 8.230 nan 0.000 0.409 110 M N 0.828 120.625 119.600 0.328 0.000 2.721 110 M HA 0.600 5.080 4.480 0.001 0.000 0.271 110 M C -0.716 175.727 176.300 0.239 0.000 1.259 110 M CA -0.649 54.825 55.300 0.290 0.000 0.835 110 M CB 2.303 35.073 32.600 0.282 0.000 1.689 110 M HN 0.428 nan 8.290 nan 0.000 0.470 111 S N 0.337 116.163 115.700 0.210 0.000 2.584 111 S HA 0.224 4.695 4.470 0.001 0.000 0.273 111 S C 0.499 175.165 174.600 0.110 0.000 1.311 111 S CA -0.403 57.895 58.200 0.164 0.000 1.034 111 S CB 0.700 64.005 63.200 0.174 0.000 0.939 111 S HN 0.856 nan 8.310 nan 0.000 0.513 112 Y N 2.511 122.729 120.300 -0.136 0.000 2.128 112 Y HA -0.153 4.398 4.550 0.000 0.000 0.284 112 Y C 2.445 178.257 175.900 -0.147 0.000 1.154 112 Y CA 2.071 59.967 58.100 -0.339 0.000 1.149 112 Y CB -0.133 37.988 38.460 -0.564 0.000 0.976 112 Y HN 0.673 nan 8.280 nan 0.000 0.505 113 Q N -0.263 119.525 119.800 -0.020 0.000 2.432 113 Q HA 0.075 4.416 4.340 0.001 0.000 0.205 113 Q C 2.319 178.307 176.000 -0.019 0.000 0.945 113 Q CA 0.777 56.546 55.803 -0.057 0.000 0.924 113 Q CB -0.206 28.570 28.738 0.062 0.000 1.016 113 Q HN 0.630 nan 8.270 nan 0.000 0.503 114 A N 0.164 123.003 122.820 0.032 0.000 2.024 114 A HA -0.165 4.155 4.320 0.001 0.000 0.220 114 A C 2.153 179.762 177.584 0.041 0.000 1.164 114 A CA 1.720 53.792 52.037 0.057 0.000 0.643 114 A CB -0.392 18.669 19.000 0.100 0.000 0.806 114 A HN 0.582 nan 8.150 nan 0.000 0.451 115 C N -4.077 115.240 119.300 0.029 0.000 4.100 115 C HA 0.399 4.859 4.460 0.001 0.000 0.393 115 C C 2.029 177.009 174.990 -0.017 0.000 1.619 115 C CA 0.612 59.651 59.018 0.034 0.000 1.976 115 C CB -0.252 27.551 27.740 0.104 0.000 2.992 115 C HN 0.439 nan 8.230 nan 0.000 0.694 116 Q N 2.944 122.661 119.800 -0.140 0.000 2.226 116 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 116 Q C 1.897 177.822 176.000 -0.123 0.000 0.975 116 Q CA 2.571 58.226 55.803 -0.246 0.000 0.866 116 Q CB -0.771 27.520 28.738 -0.745 0.000 0.915 116 Q HN 0.880 nan 8.270 nan 0.000 0.440 117 I N -2.212 118.307 120.570 -0.085 0.000 2.530 117 I HA -0.196 3.974 4.170 0.001 0.000 0.257 117 I C 0.954 177.057 176.117 -0.023 0.000 1.179 117 I CA 1.321 62.599 61.300 -0.036 0.000 1.440 117 I CB -0.229 37.761 38.000 -0.016 0.000 1.087 117 I HN 0.085 nan 8.210 nan 0.000 0.440 118 Q N 0.013 119.797 119.800 -0.027 0.000 2.135 118 Q HA 0.473 4.813 4.340 0.001 0.000 0.222 118 Q C 0.980 176.963 176.000 -0.028 0.000 0.808 118 Q CA -0.028 55.763 55.803 -0.020 0.000 1.049 118 Q CB 1.405 30.135 28.738 -0.013 0.000 1.168 118 Q HN 0.576 nan 8.270 nan 0.000 0.483 119 I N -1.378 119.170 120.570 -0.036 0.000 4.765 119 I HA 0.201 4.371 4.170 0.001 0.000 0.349 119 I C 1.322 177.419 176.117 -0.033 0.000 1.278 119 I CA 0.205 61.476 61.300 -0.049 0.000 1.331 119 I CB 0.555 38.504 38.000 -0.085 0.000 1.570 119 I HN 0.202 nan 8.210 nan 0.000 0.538 120 A N 0.747 123.553 122.820 -0.023 0.000 1.877 120 A HA -0.188 4.133 4.320 0.001 0.000 0.216 120 A C 2.042 179.625 177.584 -0.002 0.000 1.186 120 A CA 2.031 54.062 52.037 -0.009 0.000 0.620 120 A CB -0.761 18.236 19.000 -0.004 0.000 0.822 120 A HN 0.503 nan 8.150 nan 0.000 0.443 121 S N -1.030 114.668 115.700 -0.003 0.000 2.803 121 S HA 0.321 4.791 4.470 0.001 0.000 0.226 121 S C 0.001 174.604 174.600 0.005 0.000 0.962 121 S CA 0.223 58.425 58.200 0.002 0.000 0.968 121 S CB -0.665 62.536 63.200 0.000 0.000 0.786 121 S HN 0.222 nan 8.310 nan 0.000 0.527 122 V N 1.828 121.747 119.914 0.008 0.000 2.612 122 V HA 0.356 4.476 4.120 0.001 0.000 0.301 122 V C 0.672 176.791 176.094 0.042 0.000 1.059 122 V CA -0.353 61.956 62.300 0.015 0.000 0.886 122 V CB 1.912 33.736 31.823 0.001 0.000 1.007 122 V HN 0.417 nan 8.190 nan 0.000 0.426 123 S N 0.994 116.727 115.700 0.056 0.000 2.524 123 S HA -0.024 4.446 4.470 0.001 0.000 0.216 123 S C 0.936 175.636 174.600 0.166 0.000 0.987 123 S CA 0.620 58.881 58.200 0.102 0.000 0.909 123 S CB -0.025 63.222 63.200 0.080 0.000 0.781 123 S HN 0.888 nan 8.310 nan 0.000 0.521 124 D N 1.148 121.605 120.400 0.094 0.000 2.363 124 D HA 0.131 4.771 4.640 0.001 0.000 0.214 124 D C -0.106 176.277 176.300 0.139 0.000 1.093 124 D CA -0.133 53.877 54.000 0.017 0.000 0.837 124 D CB 0.259 40.998 40.800 -0.101 0.000 0.948 124 D HN 0.288 nan 8.370 nan 0.000 0.507 125 V N 0.426 120.471 119.914 0.218 0.000 2.483 125 V HA 0.453 4.574 4.120 0.001 0.000 0.297 125 V C -0.418 175.750 176.094 0.124 0.000 1.027 125 V CA -0.893 61.521 62.300 0.191 0.000 0.855 125 V CB 1.939 33.768 31.823 0.009 0.000 0.995 125 V HN 0.050 nan 8.190 nan 0.000 0.424 126 K N 3.384 123.846 120.400 0.104 0.000 2.525 126 K HA 0.422 4.742 4.320 0.001 0.000 0.254 126 K C -1.722 174.729 176.600 -0.248 0.000 0.934 126 K CA -0.669 55.509 56.287 -0.182 0.000 0.802 126 K CB 1.865 34.100 32.500 -0.441 0.000 1.295 126 K HN 0.595 nan 8.250 nan 0.000 0.433 127 W N 3.603 124.797 121.300 -0.176 0.000 2.368 127 W HA 0.199 4.859 4.660 0.000 0.000 0.316 127 W C -0.570 175.804 176.519 -0.241 0.000 1.375 127 W CA -0.304 57.000 57.345 -0.069 0.000 1.261 127 W CB 0.419 29.924 29.460 0.075 0.000 1.298 127 W HN 0.368 nan 8.180 nan 0.000 0.539 128 W N 5.762 127.187 121.300 0.209 0.000 2.529 128 W HA 0.355 5.015 4.660 0.001 0.000 0.321 128 W C -1.963 174.617 176.519 0.102 0.000 1.047 128 W CA -2.592 54.788 57.345 0.058 0.000 1.216 128 W CB 0.707 30.118 29.460 -0.082 0.000 1.357 128 W HN 0.049 nan 8.180 nan 0.000 0.489 129 P HA -0.127 nan 4.420 nan 0.000 0.262 129 P C 0.852 178.275 177.300 0.205 0.000 1.182 129 P CA 0.114 63.329 63.100 0.191 0.000 0.761 129 P CB 0.602 32.378 31.700 0.126 0.000 0.795 130 L N 5.522 126.858 121.223 0.189 0.000 2.043 130 L HA -0.255 4.085 4.340 0.001 0.000 0.212 130 L C 2.122 179.063 176.870 0.117 0.000 1.075 130 L CA 2.520 57.468 54.840 0.181 0.000 0.752 130 L CB -1.440 40.746 42.059 0.211 0.000 0.891 130 L HN 0.419 nan 8.230 nan 0.000 0.432 131 A N -0.733 122.142 122.820 0.091 0.000 1.883 131 A HA -0.267 4.054 4.320 0.001 0.000 0.217 131 A C 1.974 179.589 177.584 0.051 0.000 1.186 131 A CA 2.052 54.125 52.037 0.060 0.000 0.624 131 A CB -1.006 18.021 19.000 0.046 0.000 0.822 131 A HN 0.556 nan 8.150 nan 0.000 0.444 132 D N -0.406 120.039 120.400 0.075 0.000 2.104 132 D HA -0.116 4.524 4.640 0.001 0.000 0.194 132 D C 1.982 178.271 176.300 -0.019 0.000 0.994 132 D CA 1.411 55.448 54.000 0.061 0.000 0.830 132 D CB -0.561 40.341 40.800 0.171 0.000 0.959 132 D HN 0.190 nan 8.370 nan 0.000 0.452 133 V N 0.862 120.771 119.914 -0.009 0.000 2.332 133 V HA -0.220 3.901 4.120 0.001 0.000 0.248 133 V C 2.436 178.496 176.094 -0.056 0.000 1.055 133 V CA 1.198 63.445 62.300 -0.088 0.000 1.038 133 V CB -0.493 31.321 31.823 -0.015 0.000 0.651 133 V HN 0.264 nan 8.190 nan 0.000 0.450 134 L N -0.696 120.525 121.223 -0.003 0.000 2.450 134 L HA -0.179 4.162 4.340 0.001 0.000 0.224 134 L C 1.902 178.763 176.870 -0.015 0.000 1.149 134 L CA 1.043 55.885 54.840 0.002 0.000 0.816 134 L CB -0.391 41.683 42.059 0.025 0.000 0.932 134 L HN 0.373 nan 8.230 nan 0.000 0.449 135 Q N -0.977 118.805 119.800 -0.030 0.000 2.172 135 Q HA 0.314 4.655 4.340 0.001 0.000 0.217 135 Q C -0.148 175.815 176.000 -0.062 0.000 0.832 135 Q CA 0.123 55.906 55.803 -0.034 0.000 1.010 135 Q CB 0.711 29.438 28.738 -0.019 0.000 1.133 135 Q HN 0.339 nan 8.270 nan 0.000 0.489 136 M N 1.277 120.819 119.600 -0.096 0.000 2.528 136 M HA 0.413 4.893 4.480 0.001 0.000 0.318 136 M C -2.116 174.127 176.300 -0.095 0.000 1.195 136 M CA -2.060 53.160 55.300 -0.133 0.000 1.000 136 M CB 1.376 33.823 32.600 -0.255 0.000 1.615 136 M HN -0.163 nan 8.290 nan 0.000 0.469 137 P HA 0.293 nan 4.420 nan 0.000 0.262 137 P C -1.381 175.862 177.300 -0.096 0.000 1.620 137 P CA -0.008 63.050 63.100 -0.070 0.000 1.089 137 P CB -0.288 31.390 31.700 -0.037 0.000 1.601 138 L N 2.109 123.255 121.223 -0.127 0.000 2.350 138 L HA 0.497 4.838 4.340 0.001 0.000 0.275 138 L C 1.126 177.784 176.870 -0.353 0.000 1.099 138 L CA -1.054 53.698 54.840 -0.147 0.000 0.808 138 L CB 0.856 42.875 42.059 -0.067 0.000 1.149 138 L HN 0.297 nan 8.230 nan 0.000 0.442 139 A N 2.924 125.481 122.820 -0.439 0.000 2.586 139 A HA 0.182 4.502 4.320 0.001 0.000 0.231 139 A C 0.441 177.384 177.584 -1.068 0.000 1.055 139 A CA 0.090 51.559 52.037 -0.947 0.000 0.756 139 A CB -0.428 18.206 19.000 -0.611 0.000 0.988 139 A HN 0.664 nan 8.150 nan 0.000 0.509 140 F N -0.379 118.604 119.950 -1.612 0.000 2.512 140 F HA -0.357 4.170 4.527 0.001 0.000 0.290 140 F C 1.461 176.959 175.800 -0.504 0.000 1.459 140 F CA 2.371 59.828 58.000 -0.905 0.000 1.366 140 F CB -0.900 37.754 39.000 -0.577 0.000 3.242 140 F HN 0.742 nan 8.300 nan 0.000 0.190 141 D N -0.976 119.437 120.400 0.022 0.000 2.501 141 D HA 0.135 4.775 4.640 0.001 0.000 0.226 141 D C 0.979 177.360 176.300 0.135 0.000 1.198 141 D CA 0.316 54.344 54.000 0.046 0.000 0.830 141 D CB -1.217 39.620 40.800 0.061 0.000 1.014 141 D HN 0.769 nan 8.370 nan 0.000 0.496 142 H N -0.120 118.935 119.070 -0.026 0.000 2.456 142 H HA -0.058 4.499 4.556 0.001 0.000 0.296 142 H C 1.830 177.143 175.328 -0.025 0.000 1.079 142 H CA 0.524 56.559 56.048 -0.021 0.000 1.322 142 H CB 0.457 30.213 29.762 -0.011 0.000 1.388 142 H HN 0.089 nan 8.280 nan 0.000 0.538 143 L N 1.277 122.549 121.223 0.082 0.000 2.042 143 L HA -0.211 4.130 4.340 0.001 0.000 0.210 143 L C 2.417 179.312 176.870 0.043 0.000 1.076 143 L CA 1.639 56.501 54.840 0.037 0.000 0.749 143 L CB -0.530 41.528 42.059 -0.000 0.000 0.893 143 L HN 0.206 nan 8.230 nan 0.000 0.432 144 Q N -0.984 118.841 119.800 0.041 0.000 2.119 144 Q HA -0.159 4.181 4.340 0.001 0.000 0.201 144 Q C 2.267 178.293 176.000 0.042 0.000 0.972 144 Q CA 1.617 57.441 55.803 0.036 0.000 0.847 144 Q CB -0.121 28.633 28.738 0.028 0.000 0.903 144 Q HN 0.606 nan 8.270 nan 0.000 0.433 145 L N 0.182 121.431 121.223 0.043 0.000 2.046 145 L HA -0.220 4.120 4.340 0.001 0.000 0.208 145 L C 2.303 179.201 176.870 0.047 0.000 1.077 145 L CA 0.979 55.834 54.840 0.025 0.000 0.747 145 L CB -0.407 41.639 42.059 -0.022 0.000 0.896 145 L HN 0.315 nan 8.230 nan 0.000 0.432 146 I N -0.217 120.385 120.570 0.053 0.000 2.179 146 I HA -0.297 3.874 4.170 0.001 0.000 0.242 146 I C 2.482 178.695 176.117 0.160 0.000 1.088 146 I CA 1.441 62.801 61.300 0.099 0.000 1.357 146 I CB -0.340 37.700 38.000 0.067 0.000 1.051 146 I HN 0.273 nan 8.210 nan 0.000 0.409 147 E N 0.254 120.517 120.200 0.105 0.000 2.085 147 E HA -0.323 4.027 4.350 0.001 0.000 0.194 147 E C 2.175 178.826 176.600 0.085 0.000 0.994 147 E CA 1.341 57.795 56.400 0.090 0.000 0.801 147 E CB -0.179 29.555 29.700 0.056 0.000 0.743 147 E HN 0.513 nan 8.360 nan 0.000 0.453 148 Q N 0.312 120.158 119.800 0.076 0.000 2.050 148 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 148 Q C 2.191 178.249 176.000 0.096 0.000 0.980 148 Q CA 1.429 57.272 55.803 0.067 0.000 0.840 148 Q CB -0.121 28.646 28.738 0.047 0.000 0.898 148 Q HN 0.265 nan 8.270 nan 0.000 0.424 149 A N 0.846 123.757 122.820 0.151 0.000 1.883 149 A HA -0.253 4.067 4.320 0.001 0.000 0.217 149 A C 2.032 179.739 177.584 0.204 0.000 1.186 149 A CA 1.837 54.019 52.037 0.242 0.000 0.624 149 A CB -0.636 18.592 19.000 0.381 0.000 0.822 149 A HN 0.313 nan 8.150 nan 0.000 0.444 150 R N 0.276 120.900 120.500 0.207 0.000 2.096 150 R HA -0.111 4.229 4.340 0.001 0.000 0.235 150 R C 1.916 178.191 176.300 -0.042 0.000 1.127 150 R CA 2.110 58.215 56.100 0.007 0.000 0.968 150 R CB -0.554 29.801 30.300 0.093 0.000 0.861 150 R HN 0.690 nan 8.270 nan 0.000 0.440 151 E N -0.419 119.790 120.200 0.016 0.000 2.072 151 E HA -0.165 4.185 4.350 0.001 0.000 0.191 151 E C 2.074 178.681 176.600 0.012 0.000 0.985 151 E CA 0.891 57.296 56.400 0.009 0.000 0.801 151 E CB -0.108 29.608 29.700 0.027 0.000 0.750 151 E HN 0.286 nan 8.360 nan 0.000 0.452 152 R N 0.727 121.246 120.500 0.031 0.000 2.092 152 R HA -0.077 4.263 4.340 0.001 0.000 0.231 152 R C 2.414 178.723 176.300 0.016 0.000 1.119 152 R CA 0.612 56.737 56.100 0.042 0.000 0.970 152 R CB -0.061 30.279 30.300 0.067 0.000 0.864 152 R HN 0.163 nan 8.270 nan 0.000 0.440 153 L N 0.010 121.208 121.223 -0.043 0.000 2.042 153 L HA -0.208 4.133 4.340 0.001 0.000 0.210 153 L C 2.192 178.986 176.870 -0.127 0.000 1.076 153 L CA 1.836 56.597 54.840 -0.130 0.000 0.749 153 L CB -0.788 41.082 42.059 -0.314 0.000 0.893 153 L HN 0.339 nan 8.230 nan 0.000 0.432 154 T N -0.951 113.543 114.554 -0.101 0.000 2.665 154 T HA -0.226 4.125 4.350 0.001 0.000 0.268 154 T C 1.889 176.573 174.700 -0.026 0.000 1.035 154 T CA 1.213 63.266 62.100 -0.078 0.000 1.151 154 T CB -0.142 68.693 68.868 -0.056 0.000 0.862 154 T HN 0.324 nan 8.240 nan 0.000 0.438 155 Q N 0.841 120.663 119.800 0.037 0.000 2.124 155 Q HA -0.016 4.324 4.340 0.001 0.000 0.202 155 Q C 2.421 178.528 176.000 0.179 0.000 0.977 155 Q CA 0.976 56.865 55.803 0.144 0.000 0.850 155 Q CB -0.266 28.580 28.738 0.181 0.000 0.901 155 Q HN 0.415 nan 8.270 nan 0.000 0.429 156 K N 0.859 121.313 120.400 0.090 0.000 2.103 156 K HA -0.043 4.277 4.320 0.001 0.000 0.207 156 K C 1.979 178.606 176.600 0.044 0.000 1.048 156 K CA 1.190 57.525 56.287 0.080 0.000 0.930 156 K CB -0.451 32.044 32.500 -0.008 0.000 0.716 156 K HN 0.192 nan 8.250 nan 0.000 0.444 157 A N 1.097 123.875 122.820 -0.071 0.000 2.019 157 A HA -0.080 4.240 4.320 0.001 0.000 0.219 157 A C 2.208 179.842 177.584 0.085 0.000 1.164 157 A CA 1.038 53.011 52.037 -0.106 0.000 0.644 157 A CB -0.404 18.472 19.000 -0.208 0.000 0.805 157 A HN 0.174 nan 8.150 nan 0.000 0.449 158 L N -2.902 118.304 121.223 -0.027 0.000 2.249 158 L HA 0.002 4.343 4.340 0.001 0.000 0.207 158 L C 1.389 178.044 176.870 -0.358 0.000 1.090 158 L CA 0.964 55.646 54.840 -0.264 0.000 0.802 158 L CB -0.003 41.766 42.059 -0.482 0.000 0.947 158 L HN 0.532 nan 8.230 nan 0.000 0.453 159 Y N -1.642 118.783 120.300 0.209 0.000 2.527 159 Y HA 0.203 4.754 4.550 0.001 0.000 0.247 159 Y C 0.845 177.006 175.900 0.436 0.000 1.138 159 Y CA -0.426 57.852 58.100 0.297 0.000 1.228 159 Y CB 0.633 39.196 38.460 0.171 0.000 1.252 159 Y HN 0.041 nan 8.280 nan 0.000 0.531 160 S N -1.358 114.662 115.700 0.534 0.000 2.752 160 S HA 0.523 4.993 4.470 0.001 0.000 0.284 160 S C -0.618 174.269 174.600 0.478 0.000 1.189 160 S CA -0.809 57.658 58.200 0.445 0.000 0.835 160 S CB 0.869 64.228 63.200 0.266 0.000 1.192 160 S HN 0.053 nan 8.310 nan 0.000 0.506 161 L N 1.687 123.100 121.223 0.316 0.000 2.910 161 L HA 0.331 4.671 4.340 0.001 0.000 0.252 161 L C 1.418 178.334 176.870 0.076 0.000 1.195 161 L CA -0.161 54.843 54.840 0.273 0.000 1.003 161 L CB 0.274 42.413 42.059 0.133 0.000 1.328 161 L HN 0.591 nan 8.230 nan 0.000 0.540 162 V N 1.124 121.073 119.914 0.058 0.000 2.370 162 V HA -0.206 3.915 4.120 0.001 0.000 0.252 162 V C -0.247 175.779 176.094 -0.114 0.000 1.068 162 V CA 2.085 64.369 62.300 -0.027 0.000 1.061 162 V CB -1.171 30.532 31.823 -0.200 0.000 0.656 162 V HN 0.407 nan 8.190 nan 0.000 0.455 163 P HA -0.120 nan 4.420 nan 0.000 0.223 163 P C 1.627 178.777 177.300 -0.250 0.000 1.144 163 P CA 1.602 64.518 63.100 -0.306 0.000 0.783 163 P CB -0.334 30.977 31.700 -0.648 0.000 0.771 164 G N -1.215 107.423 108.800 -0.270 0.000 2.462 164 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 164 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 164 G C 1.017 175.715 174.900 -0.337 0.000 1.121 164 G CA 0.257 45.075 45.100 -0.471 0.000 0.758 164 G HN 0.193 nan 8.290 nan 0.000 0.559 165 F N 1.490 121.408 119.950 -0.054 0.000 2.333 165 F HA 0.121 4.649 4.527 0.000 0.000 0.300 165 F C 2.771 178.612 175.800 0.069 0.000 1.083 165 F CA 0.512 58.541 58.000 0.047 0.000 1.395 165 F CB -0.112 38.927 39.000 0.065 0.000 1.056 165 F HN 0.222 nan 8.300 nan 0.000 0.529 166 A N -0.184 122.726 122.820 0.149 0.000 2.206 166 A HA 0.158 4.478 4.320 0.001 0.000 0.211 166 A C 0.890 178.549 177.584 0.126 0.000 1.158 166 A CA 0.380 52.502 52.037 0.141 0.000 0.761 166 A CB -0.699 18.359 19.000 0.096 0.000 0.801 166 A HN 0.235 nan 8.150 nan 0.000 0.473 167 L N 0.324 121.587 121.223 0.068 0.000 2.344 167 L HA 0.380 4.720 4.340 0.001 0.000 0.272 167 L C 0.658 177.648 176.870 0.202 0.000 1.035 167 L CA -0.763 54.136 54.840 0.100 0.000 0.807 167 L CB 1.772 43.782 42.059 -0.081 0.000 1.237 167 L HN 0.236 nan 8.230 nan 0.000 0.442 168 S N -0.035 115.798 115.700 0.222 0.000 2.592 168 S HA 0.304 4.774 4.470 0.001 0.000 0.271 168 S C -0.395 174.371 174.600 0.276 0.000 1.326 168 S CA -0.731 57.602 58.200 0.221 0.000 1.024 168 S CB 1.453 64.759 63.200 0.178 0.000 0.921 168 S HN 0.566 nan 8.310 nan 0.000 0.527 169 E N 1.960 122.289 120.200 0.215 0.000 2.191 169 E HA 0.528 4.878 4.350 0.001 0.000 0.278 169 E C -2.096 174.550 176.600 0.078 0.000 0.972 169 E CA -1.906 54.589 56.400 0.158 0.000 0.804 169 E CB 0.790 30.570 29.700 0.132 0.000 1.110 169 E HN 0.630 nan 8.360 nan 0.000 0.394 170 P HA 0.265 nan 4.420 nan 0.000 0.276 170 P C -1.084 176.219 177.300 0.005 0.000 1.244 170 P CA -0.371 62.670 63.100 -0.100 0.000 0.801 170 P CB 0.476 32.094 31.700 -0.136 0.000 1.006 171 F N -1.912 118.091 119.950 0.089 0.000 2.631 171 F HA 0.710 5.237 4.527 0.001 0.000 0.328 171 F C 0.213 176.107 175.800 0.156 0.000 1.067 171 F CA -1.059 57.002 58.000 0.102 0.000 0.969 171 F CB 0.855 39.908 39.000 0.088 0.000 1.332 171 F HN 0.365 nan 8.300 nan 0.000 0.490 172 T N -0.842 113.976 114.554 0.440 0.000 2.902 172 T HA 0.347 4.698 4.350 0.001 0.000 0.280 172 T C 0.562 175.540 174.700 0.464 0.000 0.992 172 T CA -0.683 61.646 62.100 0.382 0.000 1.015 172 T CB 1.716 70.715 68.868 0.218 0.000 1.044 172 T HN 0.880 nan 8.240 nan 0.000 0.520 173 L N 1.379 122.826 121.223 0.374 0.000 2.109 173 L HA 0.154 4.495 4.340 0.001 0.000 0.207 173 L C -0.784 176.204 176.870 0.197 0.000 1.086 173 L CA 0.896 55.880 54.840 0.241 0.000 0.760 173 L CB -0.862 41.262 42.059 0.109 0.000 0.910 173 L HN 0.566 nan 8.230 nan 0.000 0.437 174 P HA -0.190 nan 4.420 nan 0.000 0.216 174 P C 1.142 178.487 177.300 0.077 0.000 1.150 174 P CA 1.371 64.526 63.100 0.092 0.000 0.837 174 P CB 0.042 31.783 31.700 0.068 0.000 0.786 175 E N -0.838 119.426 120.200 0.106 0.000 2.058 175 E HA -0.196 4.154 4.350 0.001 0.000 0.194 175 E C 1.900 178.469 176.600 -0.052 0.000 0.997 175 E CA 0.918 57.357 56.400 0.065 0.000 0.801 175 E CB -0.732 29.040 29.700 0.120 0.000 0.746 175 E HN 0.116 nan 8.360 nan 0.000 0.450 176 L N 1.358 122.556 121.223 -0.042 0.000 2.017 176 L HA -0.225 4.115 4.340 0.001 0.000 0.208 176 L C 2.468 179.314 176.870 -0.040 0.000 1.073 176 L CA 1.863 56.639 54.840 -0.106 0.000 0.745 176 L CB -0.507 41.538 42.059 -0.024 0.000 0.894 176 L HN 0.089 nan 8.230 nan 0.000 0.432 177 Q N -1.530 118.227 119.800 -0.072 0.000 2.061 177 Q HA -0.329 4.011 4.340 0.001 0.000 0.204 177 Q C 2.307 178.125 176.000 -0.304 0.000 0.984 177 Q CA 2.088 57.605 55.803 -0.477 0.000 0.846 177 Q CB -0.266 28.285 28.738 -0.310 0.000 0.902 177 Q HN 0.716 nan 8.270 nan 0.000 0.421 178 H N -0.476 118.450 119.070 -0.241 0.000 2.353 178 H HA -0.091 4.465 4.556 0.001 0.000 0.300 178 H C 1.836 176.979 175.328 -0.309 0.000 1.090 178 H CA 1.863 57.779 56.048 -0.220 0.000 1.327 178 H CB -0.181 29.500 29.762 -0.133 0.000 1.383 178 H HN 0.139 nan 8.280 nan 0.000 0.508 179 V N 0.595 120.196 119.914 -0.522 0.000 2.332 179 V HA -0.314 3.806 4.120 0.001 0.000 0.248 179 V C 2.346 178.173 176.094 -0.445 0.000 1.055 179 V CA 2.259 64.139 62.300 -0.701 0.000 1.038 179 V CB -0.687 30.727 31.823 -0.682 0.000 0.651 179 V HN 0.641 nan 8.190 nan 0.000 0.450 180 H N 0.138 118.951 119.070 -0.429 0.000 2.353 180 H HA -0.142 4.414 4.556 0.000 0.000 0.300 180 H C 2.463 177.581 175.328 -0.350 0.000 1.090 180 H CA 1.834 57.665 56.048 -0.362 0.000 1.327 180 H CB 0.133 29.641 29.762 -0.424 0.000 1.383 180 H HN 0.573 nan 8.280 nan 0.000 0.508 181 E N 0.405 120.446 120.200 -0.264 0.000 2.085 181 E HA -0.127 4.224 4.350 0.001 0.000 0.194 181 E C 2.446 178.894 176.600 -0.254 0.000 0.994 181 E CA 1.100 57.353 56.400 -0.245 0.000 0.801 181 E CB 0.049 29.625 29.700 -0.207 0.000 0.743 181 E HN 0.139 nan 8.360 nan 0.000 0.453 182 V N 1.428 121.123 119.914 -0.364 0.000 2.392 182 V HA -0.266 3.854 4.120 0.001 0.000 0.249 182 V C 2.261 178.243 176.094 -0.188 0.000 1.059 182 V CA 1.535 63.674 62.300 -0.268 0.000 1.051 182 V CB -0.423 31.247 31.823 -0.254 0.000 0.658 182 V HN 0.268 nan 8.190 nan 0.000 0.455 183 L N -0.984 120.106 121.223 -0.222 0.000 2.109 183 L HA -0.057 4.283 4.340 0.001 0.000 0.207 183 L C 2.150 178.930 176.870 -0.150 0.000 1.086 183 L CA 1.191 55.912 54.840 -0.198 0.000 0.760 183 L CB -0.280 41.625 42.059 -0.257 0.000 0.910 183 L HN 0.295 nan 8.230 nan 0.000 0.437 184 L N -0.693 120.444 121.223 -0.144 0.000 2.509 184 L HA 0.150 4.490 4.340 0.001 0.000 0.222 184 L C 1.520 178.335 176.870 -0.091 0.000 1.123 184 L CA 0.528 55.303 54.840 -0.110 0.000 0.856 184 L CB -0.519 41.473 42.059 -0.111 0.000 0.985 184 L HN 0.463 nan 8.230 nan 0.000 0.456 185 G N 1.212 109.954 108.800 -0.098 0.000 2.168 185 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 185 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 185 G C 0.217 175.078 174.900 -0.065 0.000 0.997 185 G CA 0.527 45.583 45.100 -0.074 0.000 0.708 185 G HN 0.392 nan 8.290 nan 0.000 0.520 186 K N 0.195 120.547 120.400 -0.080 0.000 2.553 186 K HA 0.471 4.791 4.320 0.001 0.000 0.250 186 K C -2.840 173.710 176.600 -0.082 0.000 0.953 186 K CA -2.139 54.106 56.287 -0.070 0.000 0.800 186 K CB 2.221 34.679 32.500 -0.070 0.000 1.243 186 K HN -0.083 nan 8.250 nan 0.000 0.435 187 P HA -0.015 nan 4.420 nan 0.000 0.265 187 P C -0.495 176.751 177.300 -0.090 0.000 1.187 187 P CA 0.158 63.219 63.100 -0.065 0.000 0.766 187 P CB 0.291 31.966 31.700 -0.042 0.000 0.820 188 I N -0.477 120.018 120.570 -0.124 0.000 3.023 188 I HA 0.458 4.629 4.170 0.001 0.000 0.312 188 I C -0.228 175.819 176.117 -0.115 0.000 1.056 188 I CA -1.290 59.922 61.300 -0.145 0.000 1.033 188 I CB 1.859 39.717 38.000 -0.236 0.000 1.233 188 I HN 0.127 nan 8.210 nan 0.000 0.462 189 Q N 2.627 122.374 119.800 -0.088 0.000 2.472 189 Q HA 0.235 4.575 4.340 0.001 0.000 0.227 189 Q C 0.820 176.812 176.000 -0.013 0.000 1.156 189 Q CA -0.028 55.748 55.803 -0.046 0.000 0.924 189 Q CB 0.576 29.292 28.738 -0.037 0.000 1.354 189 Q HN 1.019 nan 8.270 nan 0.000 0.525 190 G N 3.820 112.612 108.800 -0.013 0.000 2.597 190 G HA2 -0.420 3.540 3.960 0.001 0.000 0.222 190 G HA3 -0.420 3.540 3.960 0.001 0.000 0.222 190 G C 1.333 176.274 174.900 0.069 0.000 1.135 190 G CA 1.533 46.652 45.100 0.032 0.000 0.759 190 G HN 0.604 nan 8.290 nan 0.000 0.595 191 K N 0.144 120.561 120.400 0.029 0.000 2.211 191 K HA 0.165 4.485 4.320 0.001 0.000 0.201 191 K C 2.640 179.240 176.600 -0.001 0.000 1.052 191 K CA 1.244 57.538 56.287 0.012 0.000 0.973 191 K CB -0.107 32.393 32.500 -0.000 0.000 0.766 191 K HN 0.211 nan 8.250 nan 0.000 0.466 192 S N 0.565 116.265 115.700 0.001 0.000 2.356 192 S HA -0.108 4.363 4.470 0.001 0.000 0.223 192 S C 1.508 176.093 174.600 -0.024 0.000 1.032 192 S CA 1.239 59.427 58.200 -0.020 0.000 1.005 192 S CB -0.547 62.638 63.200 -0.025 0.000 0.867 192 S HN 0.377 nan 8.310 nan 0.000 0.449 193 F N 2.679 122.537 119.950 -0.154 0.000 2.046 193 F HA -0.142 4.385 4.527 0.000 0.000 0.297 193 F C 2.373 178.066 175.800 -0.178 0.000 1.123 193 F CA 1.520 59.399 58.000 -0.201 0.000 1.199 193 F CB -0.482 38.396 39.000 -0.204 0.000 0.972 193 F HN -0.009 nan 8.300 nan 0.000 0.474 194 R N -0.210 120.211 120.500 -0.132 0.000 2.096 194 R HA -0.255 4.086 4.340 0.001 0.000 0.240 194 R C 2.444 178.627 176.300 -0.196 0.000 1.139 194 R CA 2.041 58.023 56.100 -0.196 0.000 0.952 194 R CB -0.524 29.738 30.300 -0.063 0.000 0.854 194 R HN 0.305 nan 8.270 nan 0.000 0.436 195 R N 0.746 121.167 120.500 -0.132 0.000 2.096 195 R HA -0.180 4.160 4.340 0.001 0.000 0.240 195 R C 2.174 178.392 176.300 -0.137 0.000 1.139 195 R CA 1.883 57.919 56.100 -0.107 0.000 0.952 195 R CB -0.127 30.130 30.300 -0.072 0.000 0.854 195 R HN 0.114 nan 8.270 nan 0.000 0.436 196 R N -0.284 120.085 120.500 -0.218 0.000 2.075 196 R HA -0.069 4.272 4.340 0.001 0.000 0.232 196 R C 2.320 178.530 176.300 -0.149 0.000 1.126 196 R CA 1.513 57.460 56.100 -0.255 0.000 0.963 196 R CB -0.260 29.703 30.300 -0.563 0.000 0.858 196 R HN 0.103 nan 8.270 nan 0.000 0.435 197 V N 1.311 121.013 119.914 -0.353 0.000 2.255 197 V HA -0.291 3.829 4.120 0.001 0.000 0.247 197 V C 1.975 177.950 176.094 -0.198 0.000 1.051 197 V CA 2.020 64.129 62.300 -0.320 0.000 1.018 197 V CB -0.451 31.035 31.823 -0.563 0.000 0.641 197 V HN 0.395 nan 8.190 nan 0.000 0.445 198 E N -0.555 119.536 120.200 -0.182 0.000 2.160 198 E HA -0.292 4.058 4.350 0.001 0.000 0.195 198 E C 2.293 178.847 176.600 -0.075 0.000 0.991 198 E CA 1.464 57.792 56.400 -0.120 0.000 0.810 198 E CB -0.126 29.521 29.700 -0.088 0.000 0.742 198 E HN 0.676 nan 8.360 nan 0.000 0.466 199 Q N -0.239 119.536 119.800 -0.041 0.000 2.212 199 Q HA 0.031 4.372 4.340 0.001 0.000 0.199 199 Q C 2.136 178.136 176.000 -0.001 0.000 0.950 199 Q CA 0.787 56.593 55.803 0.006 0.000 0.863 199 Q CB 0.083 28.851 28.738 0.049 0.000 0.944 199 Q HN 0.212 nan 8.270 nan 0.000 0.465 200 A N 1.298 124.103 122.820 -0.026 0.000 1.940 200 A HA -0.215 4.105 4.320 0.001 0.000 0.219 200 A C 0.720 178.059 177.584 -0.409 0.000 1.176 200 A CA 1.446 53.258 52.037 -0.377 0.000 0.631 200 A CB -0.370 18.295 19.000 -0.559 0.000 0.814 200 A HN 0.494 nan 8.150 nan 0.000 0.446 201 D N -2.920 117.338 120.400 -0.237 0.000 2.739 201 D HA -0.125 4.516 4.640 0.001 0.000 0.240 201 D C 0.216 176.396 176.300 -0.200 0.000 1.114 201 D CA 0.904 54.802 54.000 -0.170 0.000 0.695 201 D CB -1.485 39.249 40.800 -0.110 0.000 1.078 201 D HN 0.418 nan 8.370 nan 0.000 0.434 202 L N -0.849 120.232 121.223 -0.237 0.000 2.701 202 L HA 0.305 4.645 4.340 0.001 0.000 0.238 202 L C 0.827 177.626 176.870 -0.118 0.000 1.106 202 L CA -0.099 54.615 54.840 -0.211 0.000 0.898 202 L CB 0.258 42.133 42.059 -0.307 0.000 1.188 202 L HN 0.112 nan 8.230 nan 0.000 0.508 203 L N 0.580 121.734 121.223 -0.116 0.000 2.325 203 L HA 0.443 4.783 4.340 0.001 0.000 0.278 203 L C -0.574 176.308 176.870 0.020 0.000 1.023 203 L CA -0.607 54.193 54.840 -0.066 0.000 0.811 203 L CB 2.376 44.318 42.059 -0.195 0.000 1.249 203 L HN -0.074 nan 8.230 nan 0.000 0.431 204 I N 2.007 122.605 120.570 0.046 0.000 2.315 204 I HA 0.115 4.285 4.170 0.001 0.000 0.291 204 I C 0.034 176.208 176.117 0.095 0.000 1.006 204 I CA -0.267 61.062 61.300 0.048 0.000 1.265 204 I CB 1.173 39.171 38.000 -0.003 0.000 1.387 204 I HN 0.478 nan 8.210 nan 0.000 0.475 205 D N 4.611 125.064 120.400 0.087 0.000 2.371 205 D HA 0.044 4.684 4.640 0.001 0.000 0.256 205 D C 1.000 177.191 176.300 -0.182 0.000 1.193 205 D CA 0.268 54.170 54.000 -0.163 0.000 0.881 205 D CB 1.305 42.043 40.800 -0.103 0.000 1.143 205 D HN 0.510 nan 8.370 nan 0.000 0.473 206 T N 2.402 116.796 114.554 -0.265 0.000 2.995 206 T HA 0.124 4.475 4.350 0.001 0.000 0.269 206 T C 1.427 176.037 174.700 -0.151 0.000 1.091 206 T CA 0.880 62.874 62.100 -0.177 0.000 1.128 206 T CB -0.121 68.641 68.868 -0.178 0.000 0.891 206 T HN 0.721 nan 8.240 nan 0.000 0.492 207 G N 0.884 109.570 108.800 -0.191 0.000 2.199 207 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 207 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 207 G C 0.156 174.979 174.900 -0.128 0.000 0.982 207 G CA 0.043 45.060 45.100 -0.138 0.000 0.632 207 G HN 0.500 nan 8.290 nan 0.000 0.529 208 L N 0.156 121.291 121.223 -0.147 0.000 2.439 208 L HA 0.635 4.975 4.340 0.001 0.000 0.259 208 L C 0.337 177.131 176.870 -0.128 0.000 1.129 208 L CA -0.611 54.160 54.840 -0.115 0.000 0.803 208 L CB 0.759 42.758 42.059 -0.098 0.000 1.161 208 L HN -0.058 nan 8.230 nan 0.000 0.462 209 K N 1.661 122.010 120.400 -0.084 0.000 2.375 209 K HA 0.508 4.828 4.320 0.001 0.000 0.249 209 K C -1.077 175.498 176.600 -0.041 0.000 0.942 209 K CA -0.719 55.527 56.287 -0.068 0.000 0.806 209 K CB 2.801 35.271 32.500 -0.050 0.000 1.227 209 K HN 0.502 nan 8.250 nan 0.000 0.430 210 R N 1.026 121.511 120.500 -0.025 0.000 2.451 210 R HA 0.301 4.641 4.340 0.001 0.000 0.307 210 R C -0.657 175.645 176.300 0.004 0.000 0.965 210 R CA -0.172 55.926 56.100 -0.003 0.000 0.865 210 R CB 1.589 31.897 30.300 0.013 0.000 1.174 210 R HN 0.714 nan 8.270 nan 0.000 0.455 215 R N 0.904 121.405 120.500 0.001 0.000 2.686 215 R HA 0.553 4.894 4.340 0.001 0.000 0.283 215 R C -2.628 173.675 176.300 0.005 0.000 0.978 215 R CA -1.931 54.171 56.100 0.003 0.000 0.897 215 R CB 2.661 32.965 30.300 0.007 0.000 1.192 215 R HN -0.015 nan 8.270 nan 0.000 0.457 216 P HA 0.104 nan 4.420 nan 0.000 0.268 216 P C -1.050 176.247 177.300 -0.004 0.000 1.485 216 P CA -0.023 63.074 63.100 -0.005 0.000 1.102 216 P CB 0.712 32.405 31.700 -0.012 0.000 1.501 217 A N 4.303 127.126 122.820 0.006 0.000 2.331 217 A HA 0.285 4.606 4.320 0.001 0.000 0.283 217 A C 0.417 177.986 177.584 -0.025 0.000 1.142 217 A CA -0.580 51.469 52.037 0.021 0.000 0.812 217 A CB -0.051 18.985 19.000 0.061 0.000 1.074 217 A HN 0.380 nan 8.150 nan 0.000 0.497 218 N N 0.931 119.595 118.700 -0.061 0.000 2.357 218 N HA 0.156 4.896 4.740 0.001 0.000 0.257 218 N C -0.695 174.584 175.510 -0.384 0.000 1.250 218 N CA 0.605 53.486 53.050 -0.282 0.000 0.862 218 N CB 0.095 38.320 38.487 -0.436 0.000 1.066 218 N HN 0.565 nan 8.380 nan 0.000 0.468 219 L N 3.009 123.966 121.223 -0.442 0.000 2.282 219 L HA 0.387 4.727 4.340 0.001 0.000 0.288 219 L C -0.624 175.928 176.870 -0.529 0.000 1.033 219 L CA -0.592 54.050 54.840 -0.330 0.000 0.807 219 L CB 0.360 42.308 42.059 -0.185 0.000 1.209 219 L HN 0.469 nan 8.230 nan 0.000 0.423 220 Y N 1.289 121.364 120.300 -0.374 0.000 2.524 220 Y HA 0.504 5.054 4.550 0.001 0.000 0.344 220 Y C 0.062 175.519 175.900 -0.738 0.000 1.012 220 Y CA -0.647 57.160 58.100 -0.488 0.000 1.068 220 Y CB 1.881 40.058 38.460 -0.472 0.000 1.249 220 Y HN 0.457 nan 8.280 nan 0.000 0.468 221 C N 2.411 121.538 119.300 -0.288 0.000 2.470 221 C HA 0.561 5.021 4.460 0.001 0.000 0.341 221 C C -0.108 174.795 174.990 -0.144 0.000 1.190 221 C CA -1.203 57.663 59.018 -0.253 0.000 1.904 221 C CB 1.013 28.695 27.740 -0.096 0.000 2.354 221 C HN 0.643 nan 8.230 nan 0.000 0.509 222 L N 2.452 123.650 121.223 -0.042 0.000 2.367 222 L HA 0.221 4.562 4.340 0.001 0.000 0.275 222 L C 0.503 177.389 176.870 0.026 0.000 1.129 222 L CA 0.114 54.946 54.840 -0.014 0.000 0.839 222 L CB 0.266 42.232 42.059 -0.155 0.000 1.133 222 L HN 0.652 nan 8.230 nan 0.000 0.453 223 K N 4.576 124.989 120.400 0.022 0.000 2.448 223 K HA 0.028 4.348 4.320 0.001 0.000 0.278 223 K C -1.457 175.221 176.600 0.129 0.000 1.009 223 K CA -1.288 55.032 56.287 0.055 0.000 0.995 223 K CB 0.601 33.115 32.500 0.023 0.000 0.917 223 K HN 0.297 nan 8.250 nan 0.000 0.481 224 P HA -0.282 nan 4.420 nan 0.000 0.219 224 P C 0.671 178.105 177.300 0.224 0.000 1.158 224 P CA 1.666 64.889 63.100 0.206 0.000 0.895 224 P CB 0.038 31.819 31.700 0.134 0.000 0.792 225 D N -1.817 118.677 120.400 0.155 0.000 2.403 225 D HA -0.102 4.538 4.640 0.001 0.000 0.227 225 D C 1.077 177.493 176.300 0.195 0.000 0.995 225 D CA 1.006 55.099 54.000 0.156 0.000 0.928 225 D CB -1.317 39.551 40.800 0.114 0.000 0.887 225 D HN 0.122 nan 8.370 nan 0.000 0.529 226 T N 0.239 114.917 114.554 0.207 0.000 2.737 226 T HA -0.144 4.206 4.350 0.001 0.000 0.269 226 T C 2.052 176.975 174.700 0.371 0.000 1.040 226 T CA 1.925 64.156 62.100 0.218 0.000 1.142 226 T CB -0.399 68.541 68.868 0.120 0.000 0.861 226 T HN 0.451 nan 8.240 nan 0.000 0.456 227 A N 1.582 124.688 122.820 0.476 0.000 1.940 227 A HA -0.109 4.212 4.320 0.001 0.000 0.219 227 A C 2.524 180.316 177.584 0.346 0.000 1.176 227 A CA 2.185 54.511 52.037 0.483 0.000 0.631 227 A CB -0.614 18.578 19.000 0.320 0.000 0.814 227 A HN 0.625 nan 8.150 nan 0.000 0.446 228 S N -2.967 112.877 115.700 0.241 0.000 2.503 228 S HA 0.130 4.601 4.470 0.001 0.000 0.215 228 S C 0.557 175.233 174.600 0.128 0.000 1.003 228 S CA -0.319 57.977 58.200 0.159 0.000 0.910 228 S CB -0.517 62.748 63.200 0.107 0.000 0.790 228 S HN 0.446 nan 8.310 nan 0.000 0.514 229 Y N 3.773 124.092 120.300 0.033 0.000 2.544 229 Y HA 0.432 4.983 4.550 0.001 0.000 0.330 229 Y C 0.108 175.954 175.900 -0.089 0.000 1.136 229 Y CA -0.328 57.736 58.100 -0.060 0.000 1.417 229 Y CB 0.399 38.782 38.460 -0.128 0.000 1.229 229 Y HN 0.058 nan 8.280 nan 0.000 0.532 230 R N 6.507 126.680 120.500 -0.545 0.000 2.561 230 R HA 0.249 4.590 4.340 0.001 0.000 0.297 230 R C -1.439 174.577 176.300 -0.473 0.000 0.969 230 R CA -1.072 54.857 56.100 -0.286 0.000 0.879 230 R CB 0.952 31.184 30.300 -0.113 0.000 1.178 230 R HN 0.616 nan 8.270 nan 0.000 0.445 231 F N 1.771 121.778 119.950 0.095 0.000 2.518 231 F HA 0.019 4.546 4.527 0.000 0.000 0.359 231 F C 1.874 177.753 175.800 0.132 0.000 1.118 231 F CA -0.283 57.809 58.000 0.152 0.000 1.287 231 F CB 0.418 39.560 39.000 0.237 0.000 1.132 231 F HN 0.333 nan 8.300 nan 0.000 0.587 232 L N 1.663 123.048 121.223 0.270 0.000 2.072 232 L HA -0.036 4.304 4.340 0.001 0.000 0.205 232 L C 0.893 177.921 176.870 0.263 0.000 1.079 232 L CA 1.249 56.196 54.840 0.179 0.000 0.752 232 L CB -0.534 41.581 42.059 0.094 0.000 0.906 232 L HN 0.467 nan 8.230 nan 0.000 0.436 233 R N 0.784 121.441 120.500 0.262 0.000 2.404 233 R HA 0.296 4.637 4.340 0.001 0.000 0.291 233 R C -0.072 176.323 176.300 0.159 0.000 1.025 233 R CA -0.779 55.440 56.100 0.200 0.000 0.991 233 R CB -0.726 29.629 30.300 0.091 0.000 1.053 233 R HN 0.125 nan 8.270 nan 0.000 0.479 234 N N 2.813 121.539 118.700 0.044 0.000 2.340 234 N HA -0.045 4.695 4.740 0.001 0.000 0.236 234 N C -0.030 175.331 175.510 -0.248 0.000 1.296 234 N CA -0.394 52.449 53.050 -0.344 0.000 0.896 234 N CB 0.706 38.987 38.487 -0.342 0.000 1.127 234 N HN 0.650 nan 8.380 nan 0.000 0.442 235 L N 0.000 121.048 121.223 -0.292 0.000 2.949 235 L HA 0.000 4.340 4.340 0.001 0.000 0.249 235 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 235 L CB 0.000 41.979 42.059 -0.134 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502