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 2hyk_1_A DATA FIRST_RESID 7 DATA SEQUENCE ATLVWSDEFD GPAGSAPDPA NWNHETGDHG WGNNELQNYT DSRANSALDG DATA SEQUENCE NGNLVITARQ EADGGYTSAR LTTQNKVQPQ YGRVEASIQI PRGQGIWPAF DATA SEQUENCE WMLGADFPNT PWPDSGEIDI MENIGREPHL VHGSLHGPGY FGGEPLTGSY DATA SEQUENCE MHPQGWSFAD TFHTFAVDWR PGSITWSVDG VAYQTYTSAD TRGNPWVFDQ DATA SEQUENCE PFFMILNVAV GGDWPGYPDG STQFPQEMRV DYVRVYE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.664 177.584 0.133 0.000 1.274 7 A CA 0.000 52.085 52.037 0.080 0.000 0.836 7 A CB 0.000 19.016 19.000 0.026 0.000 0.831 8 T N 0.869 115.545 114.554 0.204 0.000 2.993 8 T HA 0.518 4.869 4.350 0.002 0.000 0.312 8 T C -1.428 173.383 174.700 0.185 0.000 1.115 8 T CA -0.376 61.832 62.100 0.180 0.000 1.027 8 T CB 0.886 69.804 68.868 0.084 0.000 1.116 8 T HN 1.682 nan 8.240 nan 0.000 0.464 9 L N 7.138 128.391 121.223 0.050 0.000 2.456 9 L HA 0.378 4.719 4.340 0.002 0.000 0.277 9 L C 1.223 177.997 176.870 -0.160 0.000 1.124 9 L CA 0.449 55.085 54.840 -0.340 0.000 0.880 9 L CB 0.447 42.248 42.059 -0.430 0.000 1.192 9 L HN 0.622 nan 8.230 nan 0.000 0.463 10 V N 2.893 122.747 119.914 -0.101 0.000 3.307 10 V HA 0.315 4.436 4.120 0.002 0.000 0.253 10 V C 0.089 176.239 176.094 0.094 0.000 1.149 10 V CA -0.219 62.086 62.300 0.008 0.000 1.112 10 V CB -0.724 31.126 31.823 0.046 0.000 0.777 10 V HN 0.806 nan 8.190 nan 0.000 0.464 11 W N 0.572 121.782 121.300 -0.150 0.000 3.479 11 W HA 0.677 5.338 4.660 0.002 0.000 0.304 11 W C -1.057 175.373 176.519 -0.148 0.000 1.243 11 W CA 0.241 57.511 57.345 -0.126 0.000 1.202 11 W CB 1.658 31.062 29.460 -0.093 0.000 1.346 11 W HN 0.197 nan 8.180 nan 0.000 0.539 12 S N 3.620 118.613 115.700 -1.178 0.000 2.570 12 S HA 0.493 4.964 4.470 0.002 0.000 0.270 12 S C -2.118 171.499 174.600 -1.638 0.000 1.149 12 S CA -0.831 56.572 58.200 -1.328 0.000 0.837 12 S CB 2.140 64.959 63.200 -0.635 0.000 1.124 12 S HN 0.470 nan 8.310 nan 0.000 0.465 13 D N 0.465 120.073 120.400 -1.321 0.000 2.425 13 D HA 0.368 5.010 4.640 0.002 0.000 0.240 13 D C 0.175 175.993 176.300 -0.805 0.000 1.080 13 D CA -0.385 53.074 54.000 -0.902 0.000 0.836 13 D CB 1.636 42.026 40.800 -0.683 0.000 1.125 13 D HN 0.558 nan 8.370 nan 0.000 0.525 14 E N 2.765 122.656 120.200 -0.516 0.000 2.479 14 E HA 0.023 4.374 4.350 0.002 0.000 0.193 14 E C 0.208 176.777 176.600 -0.052 0.000 1.049 14 E CA -0.193 56.074 56.400 -0.222 0.000 0.870 14 E CB 0.193 29.804 29.700 -0.148 0.000 0.944 14 E HN 0.503 nan 8.360 nan 0.000 0.492 15 F N 1.378 121.353 119.950 0.042 0.000 3.091 15 F HA -0.213 4.315 4.527 0.002 0.000 0.288 15 F C -0.228 175.588 175.800 0.027 0.000 0.907 15 F CA 0.158 58.185 58.000 0.044 0.000 1.028 15 F CB -2.178 36.842 39.000 0.034 0.000 1.022 15 F HN -0.085 nan 8.300 nan 0.000 0.665 16 D N 0.828 121.299 120.400 0.119 0.000 2.382 16 D HA 0.574 5.215 4.640 0.002 0.000 0.245 16 D C 0.932 177.285 176.300 0.089 0.000 1.120 16 D CA 1.390 55.437 54.000 0.079 0.000 0.890 16 D CB 1.539 42.355 40.800 0.027 0.000 1.201 16 D HN 0.618 nan 8.370 nan 0.000 0.433 17 G N 1.463 110.306 108.800 0.073 0.000 2.333 17 G HA2 0.142 4.103 3.960 0.002 0.000 0.330 17 G HA3 0.142 4.103 3.960 0.002 0.000 0.330 17 G C -3.183 171.750 174.900 0.056 0.000 1.465 17 G CA -1.069 44.070 45.100 0.065 0.000 0.996 17 G HN 0.294 nan 8.290 nan 0.000 0.655 18 P HA 0.493 nan 4.420 nan 0.000 0.274 18 P C 0.359 177.682 177.300 0.038 0.000 1.246 18 P CA 0.330 63.453 63.100 0.038 0.000 0.795 18 P CB 0.839 32.559 31.700 0.033 0.000 1.006 19 A N 0.905 123.744 122.820 0.032 0.000 2.548 19 A HA 0.406 4.727 4.320 0.002 0.000 0.247 19 A C 1.454 179.054 177.584 0.027 0.000 1.067 19 A CA 0.839 52.893 52.037 0.028 0.000 0.757 19 A CB -1.578 17.437 19.000 0.024 0.000 0.996 19 A HN 0.906 nan 8.150 nan 0.000 0.504 20 G N 1.647 110.462 108.800 0.026 0.000 2.194 20 G HA2 -0.184 3.777 3.960 0.002 0.000 0.236 20 G HA3 -0.184 3.777 3.960 0.002 0.000 0.236 20 G C 0.575 175.496 174.900 0.035 0.000 0.987 20 G CA 0.632 45.748 45.100 0.027 0.000 0.635 20 G HN 2.075 nan 8.290 nan 0.000 0.520 21 S N 0.355 116.081 115.700 0.043 0.000 2.579 21 S HA 0.703 5.174 4.470 0.002 0.000 0.275 21 S C 0.699 175.341 174.600 0.070 0.000 1.345 21 S CA 0.412 58.647 58.200 0.058 0.000 1.031 21 S CB 1.874 65.114 63.200 0.066 0.000 0.892 21 S HN 1.891 nan 8.310 nan 0.000 0.529 22 A N 2.633 125.507 122.820 0.089 0.000 2.371 22 A HA 0.595 4.916 4.320 0.002 0.000 0.257 22 A C -2.288 175.388 177.584 0.153 0.000 1.089 22 A CA -1.650 50.461 52.037 0.122 0.000 0.794 22 A CB -0.865 18.215 19.000 0.134 0.000 1.029 22 A HN 0.700 nan 8.150 nan 0.000 0.488 23 P HA 0.026 nan 4.420 nan 0.000 0.266 23 P C -0.524 176.976 177.300 0.333 0.000 1.195 23 P CA -0.060 63.157 63.100 0.195 0.000 0.768 23 P CB 0.378 32.059 31.700 -0.032 0.000 0.838 24 D N 4.316 124.979 120.400 0.438 0.000 2.412 24 D HA -0.021 4.620 4.640 0.002 0.000 0.257 24 D C -1.201 175.308 176.300 0.348 0.000 1.217 24 D CA -1.666 52.539 54.000 0.341 0.000 0.897 24 D CB 0.450 41.425 40.800 0.292 0.000 1.132 24 D HN 0.217 nan 8.370 nan 0.000 0.493 25 P HA -0.083 nan 4.420 nan 0.000 0.230 25 P C 0.906 178.277 177.300 0.118 0.000 1.158 25 P CA 0.485 63.702 63.100 0.194 0.000 0.769 25 P CB 0.178 31.968 31.700 0.151 0.000 0.807 26 A N 0.316 123.198 122.820 0.103 0.000 2.019 26 A HA -0.157 4.165 4.320 0.002 0.000 0.219 26 A C 2.057 179.640 177.584 -0.003 0.000 1.164 26 A CA 1.511 53.579 52.037 0.052 0.000 0.644 26 A CB -0.766 18.273 19.000 0.065 0.000 0.805 26 A HN 0.167 nan 8.150 nan 0.000 0.449 27 N N -2.439 116.246 118.700 -0.025 0.000 2.510 27 N HA 0.091 4.832 4.740 0.002 0.000 0.186 27 N C -0.381 174.814 175.510 -0.524 0.000 1.051 27 N CA 0.395 53.253 53.050 -0.319 0.000 0.877 27 N CB 0.101 38.339 38.487 -0.415 0.000 1.183 27 N HN 0.595 nan 8.380 nan 0.000 0.443 28 W N 1.573 122.922 121.300 0.082 0.000 2.736 28 W HA 0.496 5.158 4.660 0.002 0.000 0.335 28 W C -0.263 176.252 176.519 -0.007 0.000 1.059 28 W CA -0.760 56.603 57.345 0.029 0.000 1.226 28 W CB 1.008 30.488 29.460 0.033 0.000 1.416 28 W HN -0.273 nan 8.180 nan 0.000 0.505 29 N N 1.057 119.881 118.700 0.207 0.000 2.384 29 N HA 0.313 5.054 4.740 0.002 0.000 0.301 29 N C -1.385 174.153 175.510 0.045 0.000 1.133 29 N CA -0.911 52.217 53.050 0.130 0.000 0.853 29 N CB 1.435 39.953 38.487 0.051 0.000 1.241 29 N HN 0.447 nan 8.380 nan 0.000 0.502 30 H N 0.083 119.209 119.070 0.093 0.000 2.488 30 H HA 0.258 4.815 4.556 0.002 0.000 0.322 30 H C -0.214 175.151 175.328 0.062 0.000 1.078 30 H CA -0.159 55.922 56.048 0.055 0.000 1.260 30 H CB 1.114 30.911 29.762 0.058 0.000 1.425 30 H HN 0.316 nan 8.280 nan 0.000 0.471 31 E N 1.768 122.033 120.200 0.109 0.000 2.231 31 E HA 0.325 4.676 4.350 0.002 0.000 0.277 31 E C -0.235 176.516 176.600 0.252 0.000 0.999 31 E CA -0.713 55.793 56.400 0.176 0.000 0.827 31 E CB 1.368 31.140 29.700 0.121 0.000 1.101 31 E HN 0.699 nan 8.360 nan 0.000 0.393 32 T N -0.916 113.899 114.554 0.435 0.000 2.906 32 T HA 0.834 5.185 4.350 0.002 0.000 0.295 32 T C 0.121 175.228 174.700 0.678 0.000 1.075 32 T CA -0.354 62.033 62.100 0.478 0.000 1.005 32 T CB 2.007 71.051 68.868 0.294 0.000 1.136 32 T HN 0.736 nan 8.240 nan 0.000 0.498 33 G N 1.228 110.398 108.800 0.617 0.000 2.357 33 G HA2 0.335 4.296 3.960 0.002 0.000 0.643 33 G HA3 0.335 4.296 3.960 0.002 0.000 0.643 33 G C -1.178 174.013 174.900 0.485 0.000 1.358 33 G CA -0.007 45.388 45.100 0.491 0.000 0.986 33 G HN 1.174 nan 8.290 nan 0.000 0.620 34 D N -1.615 118.910 120.400 0.208 0.000 2.740 34 D HA 0.111 4.752 4.640 0.002 0.000 0.301 34 D C 1.068 177.338 176.300 -0.051 0.000 1.408 34 D CA 0.260 54.324 54.000 0.107 0.000 0.808 34 D CB -0.792 40.063 40.800 0.091 0.000 1.128 34 D HN 0.802 nan 8.370 nan 0.000 0.465 35 H N -0.945 117.988 119.070 -0.229 0.000 2.543 35 H HA 0.339 4.896 4.556 0.002 0.000 0.269 35 H C 1.205 176.409 175.328 -0.208 0.000 1.005 35 H CA 0.717 56.613 56.048 -0.254 0.000 1.146 35 H CB 0.105 29.653 29.762 -0.358 0.000 1.353 35 H HN 0.299 nan 8.280 nan 0.000 0.595 36 G N 0.698 109.295 108.800 -0.339 0.000 2.234 36 G HA2 -0.299 3.662 3.960 0.002 0.000 0.235 36 G HA3 -0.299 3.662 3.960 0.002 0.000 0.235 36 G C 0.178 175.094 174.900 0.026 0.000 0.997 36 G CA -0.122 44.950 45.100 -0.047 0.000 0.623 36 G HN 0.499 nan 8.290 nan 0.000 0.514 37 W N -0.641 120.488 121.300 -0.285 0.000 4.551 37 W HA -0.016 4.645 4.660 0.002 0.000 0.343 37 W C 1.798 178.276 176.519 -0.068 0.000 1.269 37 W CA 1.689 58.950 57.345 -0.140 0.000 0.799 37 W CB -1.792 27.593 29.460 -0.124 0.000 2.352 37 W HN 2.111 nan 8.180 nan 0.000 1.462 38 G N -1.362 107.487 108.800 0.082 0.000 2.176 38 G HA2 -0.363 3.598 3.960 0.002 0.000 0.253 38 G HA3 -0.363 3.598 3.960 0.002 0.000 0.253 38 G C 0.566 175.495 174.900 0.049 0.000 0.979 38 G CA 0.374 45.478 45.100 0.007 0.000 0.641 38 G HN 0.483 nan 8.290 nan 0.000 0.530 39 N N 0.284 119.060 118.700 0.126 0.000 2.232 39 N HA 0.087 4.829 4.740 0.002 0.000 0.240 39 N C 0.574 176.228 175.510 0.240 0.000 1.307 39 N CA 0.151 53.331 53.050 0.217 0.000 0.859 39 N CB 0.355 39.071 38.487 0.381 0.000 1.260 39 N HN 0.279 nan 8.380 nan 0.000 0.501 40 N N 2.084 120.899 118.700 0.193 0.000 2.735 40 N HA -0.176 4.565 4.740 0.002 0.000 0.248 40 N C -0.796 174.885 175.510 0.285 0.000 1.083 40 N CA 0.758 53.939 53.050 0.219 0.000 0.703 40 N CB -1.093 37.542 38.487 0.247 0.000 1.005 40 N HN 0.488 nan 8.380 nan 0.000 0.550 41 E N -0.046 120.296 120.200 0.236 0.000 2.383 41 E HA 0.118 4.469 4.350 0.002 0.000 0.264 41 E C 1.379 178.090 176.600 0.185 0.000 1.050 41 E CA -0.269 56.258 56.400 0.213 0.000 0.896 41 E CB 0.661 30.448 29.700 0.146 0.000 0.982 41 E HN 0.286 nan 8.360 nan 0.000 0.424 42 L N 1.080 122.407 121.223 0.172 0.000 2.354 42 L HA -0.030 4.311 4.340 0.002 0.000 0.212 42 L C 1.251 178.194 176.870 0.122 0.000 1.091 42 L CA -0.030 54.918 54.840 0.180 0.000 0.828 42 L CB -0.267 41.954 42.059 0.271 0.000 0.973 42 L HN 0.557 nan 8.230 nan 0.000 0.461 43 Q N 1.501 121.304 119.800 0.005 0.000 2.394 43 Q HA -0.003 4.338 4.340 0.002 0.000 0.248 43 Q C -0.671 175.262 176.000 -0.112 0.000 0.992 43 Q CA -0.006 55.755 55.803 -0.070 0.000 0.888 43 Q CB 0.705 29.295 28.738 -0.247 0.000 1.257 43 Q HN 0.014 nan 8.270 nan 0.000 0.462 44 N N 2.186 120.865 118.700 -0.036 0.000 2.439 44 N HA 0.159 4.900 4.740 0.002 0.000 0.249 44 N C -1.613 173.920 175.510 0.038 0.000 1.003 44 N CA -0.295 52.776 53.050 0.036 0.000 0.942 44 N CB 0.112 38.644 38.487 0.075 0.000 1.115 44 N HN 0.366 nan 8.380 nan 0.000 0.505 45 Y N 1.463 121.863 120.300 0.166 0.000 2.377 45 Y HA 0.216 4.767 4.550 0.002 0.000 0.330 45 Y C 1.389 177.364 175.900 0.126 0.000 1.108 45 Y CA -0.349 57.800 58.100 0.081 0.000 1.308 45 Y CB 0.642 39.082 38.460 -0.033 0.000 1.216 45 Y HN 0.481 nan 8.280 nan 0.000 0.518 46 T N -2.012 112.705 114.554 0.270 0.000 2.907 46 T HA 0.367 4.718 4.350 0.002 0.000 0.290 46 T C 0.006 174.794 174.700 0.146 0.000 1.066 46 T CA -0.860 61.345 62.100 0.174 0.000 1.012 46 T CB 1.728 70.664 68.868 0.113 0.000 1.184 46 T HN 0.533 nan 8.240 nan 0.000 0.522 47 D N -0.322 120.100 120.400 0.036 0.000 2.388 47 D HA 0.182 4.823 4.640 0.002 0.000 0.221 47 D C 0.529 176.716 176.300 -0.190 0.000 1.133 47 D CA -0.357 53.528 54.000 -0.192 0.000 0.831 47 D CB -0.165 40.460 40.800 -0.290 0.000 0.962 47 D HN 0.403 nan 8.370 nan 0.000 0.502 48 S N 0.210 115.888 115.700 -0.036 0.000 2.565 48 S HA 0.122 4.593 4.470 0.002 0.000 0.276 48 S C 1.321 175.924 174.600 0.006 0.000 1.326 48 S CA -0.610 57.580 58.200 -0.016 0.000 1.045 48 S CB 0.852 64.061 63.200 0.016 0.000 0.918 48 S HN 0.020 nan 8.310 nan 0.000 0.505 49 R N 3.092 123.594 120.500 0.004 0.000 2.293 49 R HA -0.047 4.294 4.340 0.002 0.000 0.219 49 R C 2.058 178.375 176.300 0.027 0.000 1.091 49 R CA 1.140 57.255 56.100 0.024 0.000 1.004 49 R CB -1.244 29.068 30.300 0.020 0.000 0.865 49 R HN 0.731 nan 8.270 nan 0.000 0.469 50 A N 0.818 123.655 122.820 0.027 0.000 2.066 50 A HA -0.110 4.211 4.320 0.002 0.000 0.218 50 A C 1.457 179.066 177.584 0.041 0.000 1.157 50 A CA 1.257 53.313 52.037 0.031 0.000 0.670 50 A CB -0.218 18.800 19.000 0.029 0.000 0.804 50 A HN 0.380 nan 8.150 nan 0.000 0.453 51 N N -1.044 117.686 118.700 0.051 0.000 2.294 51 N HA 0.096 4.837 4.740 0.002 0.000 0.186 51 N C -0.343 175.193 175.510 0.044 0.000 1.107 51 N CA 0.628 53.715 53.050 0.063 0.000 0.884 51 N CB 0.577 39.121 38.487 0.095 0.000 1.030 51 N HN 0.379 nan 8.380 nan 0.000 0.482 52 S N -0.168 115.560 115.700 0.047 0.000 2.603 52 S HA 0.856 5.327 4.470 0.002 0.000 0.274 52 S C -1.094 173.517 174.600 0.018 0.000 1.168 52 S CA -0.804 57.400 58.200 0.006 0.000 0.963 52 S CB 2.073 65.271 63.200 -0.003 0.000 1.078 52 S HN 0.146 nan 8.310 nan 0.000 0.477 53 A N 2.594 125.391 122.820 -0.038 0.000 2.567 53 A HA 0.661 4.982 4.320 0.002 0.000 0.291 53 A C -1.314 176.236 177.584 -0.056 0.000 1.048 53 A CA -1.036 50.991 52.037 -0.017 0.000 0.661 53 A CB 0.531 19.537 19.000 0.010 0.000 1.288 53 A HN 0.922 nan 8.150 nan 0.000 0.424 54 L N 0.883 122.095 121.223 -0.018 0.000 2.436 54 L HA 0.284 4.625 4.340 0.002 0.000 0.265 54 L C 0.914 177.785 176.870 0.002 0.000 1.168 54 L CA -0.258 54.576 54.840 -0.011 0.000 0.815 54 L CB 0.577 42.668 42.059 0.054 0.000 1.109 54 L HN 0.981 nan 8.230 nan 0.000 0.462 55 D N -0.215 120.189 120.400 0.006 0.000 2.349 55 D HA 0.068 4.709 4.640 0.002 0.000 0.214 55 D C 1.227 177.545 176.300 0.029 0.000 1.063 55 D CA 0.544 54.555 54.000 0.018 0.000 0.847 55 D CB 0.604 41.417 40.800 0.022 0.000 0.933 55 D HN 0.792 nan 8.370 nan 0.000 0.513 56 G N 0.695 109.517 108.800 0.037 0.000 2.179 56 G HA2 -0.354 3.607 3.960 0.002 0.000 0.260 56 G HA3 -0.354 3.607 3.960 0.002 0.000 0.260 56 G C 0.664 175.585 174.900 0.036 0.000 0.977 56 G CA 0.348 45.470 45.100 0.037 0.000 0.641 56 G HN 0.503 nan 8.290 nan 0.000 0.533 57 N N 0.026 118.750 118.700 0.040 0.000 2.204 57 N HA 0.436 5.177 4.740 0.002 0.000 0.219 57 N C 1.416 176.948 175.510 0.036 0.000 1.151 57 N CA 0.501 53.572 53.050 0.035 0.000 0.867 57 N CB 0.581 39.092 38.487 0.039 0.000 1.043 57 N HN 1.177 nan 8.380 nan 0.000 0.516 58 G N 0.838 109.672 108.800 0.057 0.000 2.132 58 G HA2 -0.248 3.713 3.960 0.002 0.000 0.234 58 G HA3 -0.248 3.713 3.960 0.002 0.000 0.234 58 G C -0.603 174.372 174.900 0.126 0.000 0.989 58 G CA -0.342 44.809 45.100 0.085 0.000 0.676 58 G HN 0.400 nan 8.290 nan 0.000 0.522 59 N N -0.644 118.110 118.700 0.091 0.000 2.314 59 N HA 0.646 5.388 4.740 0.002 0.000 0.304 59 N C -0.397 175.044 175.510 -0.116 0.000 1.073 59 N CA -0.926 52.153 53.050 0.048 0.000 0.822 59 N CB 2.180 40.722 38.487 0.091 0.000 1.280 59 N HN 0.238 nan 8.380 nan 0.000 0.489 60 L N 2.040 122.953 121.223 -0.517 0.000 2.380 60 L HA 0.419 4.760 4.340 0.002 0.000 0.273 60 L C -1.121 175.521 176.870 -0.381 0.000 1.138 60 L CA -0.040 54.369 54.840 -0.718 0.000 0.832 60 L CB 0.682 41.786 42.059 -1.590 0.000 1.124 60 L HN 0.307 nan 8.230 nan 0.000 0.454 61 V N 6.999 126.763 119.914 -0.251 0.000 2.444 61 V HA 0.430 4.551 4.120 0.002 0.000 0.294 61 V C 0.064 176.073 176.094 -0.142 0.000 1.022 61 V CA -0.468 61.742 62.300 -0.150 0.000 0.850 61 V CB 1.420 33.200 31.823 -0.072 0.000 0.992 61 V HN 0.628 nan 8.190 nan 0.000 0.426 62 I N 3.927 124.419 120.570 -0.129 0.000 2.336 62 I HA 0.427 4.598 4.170 0.002 0.000 0.292 62 I C 0.096 176.200 176.117 -0.022 0.000 0.991 62 I CA 0.016 61.267 61.300 -0.081 0.000 1.227 62 I CB 1.829 39.770 38.000 -0.099 0.000 1.366 62 I HN 0.542 nan 8.210 nan 0.000 0.466 63 T N 5.696 120.260 114.554 0.016 0.000 2.786 63 T HA 0.551 4.902 4.350 0.002 0.000 0.283 63 T C -0.055 174.704 174.700 0.099 0.000 0.992 63 T CA -0.540 61.591 62.100 0.052 0.000 0.954 63 T CB 1.460 70.358 68.868 0.050 0.000 0.934 63 T HN 0.638 nan 8.240 nan 0.000 0.440 64 A N 4.519 127.422 122.820 0.137 0.000 2.289 64 A HA 0.710 5.032 4.320 0.002 0.000 0.298 64 A C 0.225 177.999 177.584 0.316 0.000 1.208 64 A CA -0.633 51.532 52.037 0.214 0.000 0.845 64 A CB 0.413 19.559 19.000 0.243 0.000 1.125 64 A HN 0.812 nan 8.150 nan 0.000 0.517 65 R N 1.262 121.901 120.500 0.231 0.000 2.807 65 R HA 0.485 4.826 4.340 0.002 0.000 0.276 65 R C -0.791 175.494 176.300 -0.026 0.000 0.979 65 R CA -0.689 55.508 56.100 0.161 0.000 0.928 65 R CB 2.100 32.452 30.300 0.086 0.000 1.191 65 R HN 0.861 nan 8.270 nan 0.000 0.471 66 Q N 1.712 121.395 119.800 -0.195 0.000 2.293 66 Q HA 0.205 4.547 4.340 0.002 0.000 0.261 66 Q C -0.810 175.036 176.000 -0.256 0.000 0.960 66 Q CA -0.394 55.146 55.803 -0.438 0.000 0.882 66 Q CB 1.467 29.838 28.738 -0.610 0.000 1.275 66 Q HN 0.468 nan 8.270 nan 0.000 0.445 67 E N 1.359 121.383 120.200 -0.293 0.000 2.280 67 E HA 0.298 4.649 4.350 0.002 0.000 0.261 67 E C 0.388 176.885 176.600 -0.172 0.000 1.088 67 E CA 0.025 56.319 56.400 -0.176 0.000 0.915 67 E CB 0.994 30.609 29.700 -0.143 0.000 1.141 67 E HN 0.836 nan 8.360 nan 0.000 0.433 68 A N 1.516 124.271 122.820 -0.109 0.000 1.978 68 A HA -0.216 4.106 4.320 0.002 0.000 0.220 68 A C 1.479 179.002 177.584 -0.102 0.000 1.170 68 A CA 2.182 54.166 52.037 -0.088 0.000 0.636 68 A CB -0.602 18.364 19.000 -0.057 0.000 0.810 68 A HN 0.677 nan 8.150 nan 0.000 0.448 69 D N -2.353 117.977 120.400 -0.117 0.000 2.349 69 D HA 0.266 4.907 4.640 0.002 0.000 0.224 69 D C 1.197 177.401 176.300 -0.159 0.000 1.029 69 D CA 1.067 54.999 54.000 -0.114 0.000 0.879 69 D CB -0.520 40.225 40.800 -0.092 0.000 0.906 69 D HN 0.799 nan 8.370 nan 0.000 0.528 70 G N -0.926 107.732 108.800 -0.236 0.000 2.217 70 G HA2 -0.180 3.781 3.960 0.002 0.000 0.246 70 G HA3 -0.180 3.781 3.960 0.002 0.000 0.246 70 G C 0.707 175.243 174.900 -0.605 0.000 0.990 70 G CA 0.100 44.998 45.100 -0.337 0.000 0.627 70 G HN 0.804 nan 8.290 nan 0.000 0.522 71 G N -0.825 107.688 108.800 -0.479 0.000 2.651 71 G HA2 0.555 4.516 3.960 0.002 0.000 0.260 71 G HA3 0.555 4.516 3.960 0.002 0.000 0.260 71 G C -0.551 173.901 174.900 -0.746 0.000 1.216 71 G CA -0.345 44.455 45.100 -0.499 0.000 0.913 71 G HN 0.435 nan 8.290 nan 0.000 0.535 72 Y N -1.302 118.922 120.300 -0.127 0.000 2.499 72 Y HA 0.578 5.129 4.550 0.002 0.000 0.347 72 Y C 0.670 176.513 175.900 -0.094 0.000 0.987 72 Y CA -0.744 57.259 58.100 -0.161 0.000 1.044 72 Y CB 2.596 40.953 38.460 -0.172 0.000 1.245 72 Y HN 0.725 nan 8.280 nan 0.000 0.461 73 T N -1.694 112.913 114.554 0.089 0.000 2.907 73 T HA 0.864 5.215 4.350 0.002 0.000 0.292 73 T C -0.496 174.265 174.700 0.100 0.000 1.043 73 T CA -0.682 61.461 62.100 0.072 0.000 1.003 73 T CB 2.140 71.043 68.868 0.059 0.000 1.084 73 T HN 0.653 nan 8.240 nan 0.000 0.483 74 S N -0.416 115.360 115.700 0.126 0.000 2.755 74 S HA 0.823 5.294 4.470 0.002 0.000 0.286 74 S C -1.811 172.977 174.600 0.313 0.000 1.207 74 S CA -0.249 58.070 58.200 0.197 0.000 0.892 74 S CB 0.788 64.105 63.200 0.196 0.000 1.240 74 S HN 1.583 nan 8.310 nan 0.000 0.525 75 A N 0.798 123.778 122.820 0.267 0.000 2.454 75 A HA 0.888 5.209 4.320 0.002 0.000 0.302 75 A C -0.957 176.433 177.584 -0.324 0.000 1.079 75 A CA -0.617 51.467 52.037 0.079 0.000 0.731 75 A CB 1.627 20.645 19.000 0.029 0.000 1.299 75 A HN 0.752 nan 8.150 nan 0.000 0.413 76 R N 2.051 122.180 120.500 -0.618 0.000 2.500 76 R HA 0.601 4.942 4.340 0.002 0.000 0.299 76 R C -1.974 174.091 176.300 -0.391 0.000 1.038 76 R CA -0.349 55.278 56.100 -0.788 0.000 0.903 76 R CB 0.716 30.068 30.300 -1.580 0.000 1.177 76 R HN 0.690 nan 8.270 nan 0.000 0.455 77 L N 3.750 124.813 121.223 -0.266 0.000 2.317 77 L HA 0.591 4.932 4.340 0.002 0.000 0.281 77 L C 0.190 177.138 176.870 0.130 0.000 1.024 77 L CA -0.825 53.935 54.840 -0.133 0.000 0.810 77 L CB 2.024 43.896 42.059 -0.312 0.000 1.240 77 L HN 0.754 nan 8.230 nan 0.000 0.427 78 T N -2.628 112.067 114.554 0.234 0.000 2.916 78 T HA 0.380 4.732 4.350 0.002 0.000 0.292 78 T C 0.419 175.219 174.700 0.166 0.000 1.064 78 T CA -0.257 61.988 62.100 0.242 0.000 1.011 78 T CB 1.929 70.855 68.868 0.097 0.000 1.152 78 T HN 0.631 nan 8.240 nan 0.000 0.510 79 T N -1.359 113.197 114.554 0.003 0.000 3.176 79 T HA 0.239 4.590 4.350 0.002 0.000 0.263 79 T C 0.513 175.048 174.700 -0.276 0.000 1.021 79 T CA -0.428 61.505 62.100 -0.278 0.000 0.905 79 T CB -0.350 68.214 68.868 -0.508 0.000 1.057 79 T HN 0.782 nan 8.240 nan 0.000 0.558 80 Q N 1.772 121.282 119.800 -0.483 0.000 2.283 80 Q HA 0.017 4.358 4.340 0.002 0.000 0.301 80 Q C 0.073 175.828 176.000 -0.407 0.000 1.063 80 Q CA 0.496 55.794 55.803 -0.841 0.000 0.952 80 Q CB 0.073 27.971 28.738 -1.400 0.000 1.166 80 Q HN 0.439 nan 8.270 nan 0.000 0.381 81 N N 2.411 120.935 118.700 -0.293 0.000 2.863 81 N HA -0.217 4.524 4.740 0.002 0.000 0.245 81 N C -0.455 174.958 175.510 -0.162 0.000 1.001 81 N CA 1.912 54.852 53.050 -0.183 0.000 0.901 81 N CB -0.598 37.792 38.487 -0.161 0.000 1.124 81 N HN 0.679 nan 8.380 nan 0.000 0.582 82 K N -0.767 119.511 120.400 -0.203 0.000 2.485 82 K HA 0.290 4.611 4.320 0.002 0.000 0.200 82 K C -0.023 176.403 176.600 -0.291 0.000 1.344 82 K CA 0.618 56.776 56.287 -0.214 0.000 0.948 82 K CB 1.234 33.600 32.500 -0.223 0.000 1.454 82 K HN -0.052 nan 8.250 nan 0.000 0.502 83 V N 2.871 122.553 119.914 -0.386 0.000 2.447 83 V HA 0.288 4.409 4.120 0.002 0.000 0.292 83 V C -1.292 174.603 176.094 -0.332 0.000 1.021 83 V CA -0.714 61.262 62.300 -0.540 0.000 0.850 83 V CB 1.441 32.602 31.823 -1.104 0.000 1.005 83 V HN 0.174 nan 8.190 nan 0.000 0.426 84 Q N 4.722 124.394 119.800 -0.213 0.000 2.932 84 Q HA 0.340 4.682 4.340 0.002 0.000 0.248 84 Q C -2.687 173.295 176.000 -0.030 0.000 0.982 84 Q CA -1.687 54.084 55.803 -0.054 0.000 0.730 84 Q CB 2.227 30.959 28.738 -0.009 0.000 1.249 84 Q HN 0.502 nan 8.270 nan 0.000 0.476 85 P HA -0.050 nan 4.420 nan 0.000 0.269 85 P C -0.821 176.483 177.300 0.006 0.000 1.209 85 P CA 0.052 63.170 63.100 0.030 0.000 0.776 85 P CB 0.588 32.383 31.700 0.158 0.000 0.876 86 Q N 2.655 122.261 119.800 -0.324 0.000 2.414 86 Q HA 0.338 4.679 4.340 0.002 0.000 0.256 86 Q C -1.363 173.886 176.000 -1.252 0.000 0.974 86 Q CA -0.612 54.630 55.803 -0.935 0.000 0.723 86 Q CB 0.319 28.620 28.738 -0.729 0.000 1.281 86 Q HN 0.337 nan 8.270 nan 0.000 0.470 87 Y N 0.157 119.449 120.300 -1.681 0.000 2.503 87 Y HA -0.088 4.463 4.550 0.002 0.000 0.021 87 Y C 0.621 176.325 175.900 -0.326 0.000 1.699 87 Y CA 0.833 58.279 58.100 -1.089 0.000 1.421 87 Y CB -1.706 36.357 38.460 -0.661 0.000 2.066 87 Y HN 1.036 nan 8.280 nan 0.000 0.253 88 G N 0.127 108.976 108.800 0.082 0.000 2.451 88 G HA2 0.015 3.976 3.960 0.002 0.000 0.208 88 G HA3 0.015 3.976 3.960 0.002 0.000 0.208 88 G C -0.867 174.168 174.900 0.224 0.000 1.248 88 G CA -0.128 45.060 45.100 0.147 0.000 0.989 88 G HN 1.040 nan 8.290 nan 0.000 0.559 89 R N -0.453 120.202 120.500 0.260 0.000 2.343 89 R HA 0.623 4.964 4.340 0.002 0.000 0.320 89 R C -0.878 175.641 176.300 0.364 0.000 0.956 89 R CA -0.601 55.664 56.100 0.275 0.000 0.836 89 R CB 1.446 31.877 30.300 0.218 0.000 1.151 89 R HN 0.570 nan 8.270 nan 0.000 0.450 90 V N 5.438 125.547 119.914 0.326 0.000 2.357 90 V HA 0.316 4.437 4.120 0.002 0.000 0.284 90 V C -0.438 175.932 176.094 0.460 0.000 1.018 90 V CA -0.513 62.016 62.300 0.381 0.000 0.841 90 V CB 1.206 33.201 31.823 0.287 0.000 0.991 90 V HN 0.908 nan 8.190 nan 0.000 0.437 91 E N 4.419 124.958 120.200 0.565 0.000 2.367 91 E HA 0.919 5.270 4.350 0.002 0.000 0.273 91 E C -1.089 175.798 176.600 0.477 0.000 0.903 91 E CA -1.100 55.639 56.400 0.565 0.000 0.764 91 E CB 2.683 32.653 29.700 0.450 0.000 1.252 91 E HN 0.690 nan 8.360 nan 0.000 0.446 92 A N 1.184 124.176 122.820 0.287 0.000 2.486 92 A HA 0.571 4.893 4.320 0.002 0.000 0.300 92 A C -1.087 176.484 177.584 -0.020 0.000 1.048 92 A CA -0.705 51.309 52.037 -0.039 0.000 0.696 92 A CB 2.158 20.759 19.000 -0.665 0.000 1.278 92 A HN 0.463 nan 8.150 nan 0.000 0.405 93 S N 1.842 117.351 115.700 -0.319 0.000 2.410 93 S HA 0.684 5.156 4.470 0.002 0.000 0.304 93 S C -0.597 174.046 174.600 0.072 0.000 1.095 93 S CA -0.319 57.726 58.200 -0.259 0.000 1.089 93 S CB -0.631 62.092 63.200 -0.795 0.000 0.968 93 S HN 0.460 nan 8.310 nan 0.000 0.480 94 I N 4.157 124.884 120.570 0.262 0.000 2.533 94 I HA 0.355 4.526 4.170 0.002 0.000 0.290 94 I C -0.281 175.900 176.117 0.107 0.000 1.056 94 I CA -0.631 60.812 61.300 0.238 0.000 1.057 94 I CB 2.252 40.418 38.000 0.277 0.000 1.240 94 I HN 0.532 nan 8.210 nan 0.000 0.423 95 Q N 7.148 126.725 119.800 -0.372 0.000 2.398 95 Q HA 0.480 4.821 4.340 0.002 0.000 0.251 95 Q C -0.600 175.305 176.000 -0.159 0.000 0.999 95 Q CA -0.689 54.846 55.803 -0.446 0.000 0.874 95 Q CB 1.175 29.262 28.738 -1.084 0.000 1.215 95 Q HN 0.681 nan 8.270 nan 0.000 0.470 96 I N 1.985 122.570 120.570 0.025 0.000 2.720 96 I HA 0.527 4.698 4.170 0.002 0.000 0.287 96 I C -2.190 173.923 176.117 -0.007 0.000 1.090 96 I CA -2.101 59.212 61.300 0.022 0.000 1.384 96 I CB 0.511 38.549 38.000 0.063 0.000 1.420 96 I HN 0.447 nan 8.210 nan 0.000 0.575 97 P HA 0.256 nan 4.420 nan 0.000 0.277 97 P C -1.330 175.948 177.300 -0.037 0.000 1.276 97 P CA -0.377 62.698 63.100 -0.040 0.000 0.788 97 P CB 0.579 32.252 31.700 -0.046 0.000 1.114 98 R N -2.187 118.269 120.500 -0.073 0.000 2.836 98 R HA 0.828 5.169 4.340 0.002 0.000 0.269 98 R C -0.865 175.350 176.300 -0.141 0.000 1.010 98 R CA -0.879 55.173 56.100 -0.080 0.000 0.930 98 R CB 1.269 31.535 30.300 -0.057 0.000 1.218 98 R HN 0.758 nan 8.270 nan 0.000 0.473 99 G N 1.080 109.798 108.800 -0.136 0.000 2.535 99 G HA2 0.008 3.969 3.960 0.002 0.000 0.662 99 G HA3 0.008 3.969 3.960 0.002 0.000 0.662 99 G C -1.493 173.312 174.900 -0.158 0.000 1.417 99 G CA -0.805 44.192 45.100 -0.172 0.000 0.866 99 G HN 0.754 nan 8.290 nan 0.000 0.647 100 Q N 0.536 120.257 119.800 -0.131 0.000 2.283 100 Q HA 0.448 4.789 4.340 0.002 0.000 0.301 100 Q C 1.580 177.503 176.000 -0.128 0.000 1.063 100 Q CA 2.370 58.100 55.803 -0.121 0.000 0.952 100 Q CB 0.426 29.119 28.738 -0.076 0.000 1.166 100 Q HN 2.600 nan 8.270 nan 0.000 0.381 101 G N 3.862 112.558 108.800 -0.174 0.000 2.217 101 G HA2 -0.205 3.756 3.960 0.002 0.000 0.246 101 G HA3 -0.205 3.756 3.960 0.002 0.000 0.246 101 G C -0.013 174.797 174.900 -0.150 0.000 0.990 101 G CA 0.001 44.988 45.100 -0.188 0.000 0.627 101 G HN 0.601 nan 8.290 nan 0.000 0.522 102 I N -0.240 120.250 120.570 -0.133 0.000 2.474 102 I HA 0.474 4.645 4.170 0.002 0.000 0.287 102 I C 0.012 176.132 176.117 0.006 0.000 1.048 102 I CA -0.914 60.349 61.300 -0.062 0.000 1.383 102 I CB 1.020 38.958 38.000 -0.104 0.000 1.412 102 I HN 0.233 nan 8.210 nan 0.000 0.531 103 W N 10.075 131.278 121.300 -0.162 0.000 2.162 103 W HA 0.426 5.087 4.660 0.002 0.000 0.292 103 W C -2.726 173.736 176.519 -0.096 0.000 0.998 103 W CA -2.770 54.470 57.345 -0.175 0.000 1.570 103 W CB 0.663 30.005 29.460 -0.196 0.000 1.644 103 W HN 0.256 nan 8.180 nan 0.000 0.360 104 P HA 0.538 nan 4.420 nan 0.000 0.277 104 P C -0.759 176.572 177.300 0.052 0.000 1.240 104 P CA 0.090 63.219 63.100 0.050 0.000 0.798 104 P CB 2.284 34.002 31.700 0.029 0.000 0.979 105 A N 2.113 124.963 122.820 0.050 0.000 2.574 105 A HA 0.646 4.967 4.320 0.002 0.000 0.297 105 A C -1.972 175.842 177.584 0.383 0.000 1.062 105 A CA -0.453 51.666 52.037 0.137 0.000 0.686 105 A CB 1.301 20.249 19.000 -0.087 0.000 1.285 105 A HN 0.423 nan 8.150 nan 0.000 0.403 106 F N 4.386 124.488 119.950 0.254 0.000 2.499 106 F HA 0.822 5.350 4.527 0.002 0.000 0.333 106 F C -0.999 175.055 175.800 0.424 0.000 1.138 106 F CA -1.349 56.834 58.000 0.305 0.000 0.945 106 F CB 0.985 40.112 39.000 0.212 0.000 1.181 106 F HN 0.777 nan 8.300 nan 0.000 0.435 107 W N 5.643 126.836 121.300 -0.178 0.000 2.923 107 W HA 0.709 5.370 4.660 0.002 0.000 0.373 107 W C -2.310 174.073 176.519 -0.227 0.000 1.205 107 W CA -1.572 55.629 57.345 -0.239 0.000 1.180 107 W CB 1.174 30.590 29.460 -0.074 0.000 1.477 107 W HN 0.460 nan 8.180 nan 0.000 0.581 108 M N 1.750 121.285 119.600 -0.110 0.000 2.484 108 M HA 0.519 5.000 4.480 0.002 0.000 0.289 108 M C -1.715 174.513 176.300 -0.121 0.000 1.206 108 M CA -0.932 54.208 55.300 -0.268 0.000 0.892 108 M CB 2.780 35.268 32.600 -0.186 0.000 1.712 108 M HN 0.210 nan 8.290 nan 0.000 0.462 109 L N 1.083 121.967 121.223 -0.565 0.000 2.346 109 L HA 0.773 5.114 4.340 0.002 0.000 0.274 109 L C 0.213 176.606 176.870 -0.795 0.000 1.007 109 L CA 0.046 54.550 54.840 -0.560 0.000 0.818 109 L CB 2.093 43.594 42.059 -0.929 0.000 1.284 109 L HN 0.809 nan 8.230 nan 0.000 0.424 110 G N 2.110 110.358 108.800 -0.919 0.000 2.353 110 G HA2 0.325 4.287 3.960 0.002 0.000 0.239 110 G HA3 0.325 4.287 3.960 0.002 0.000 0.239 110 G C 0.740 175.355 174.900 -0.475 0.000 1.295 110 G CA 0.220 44.506 45.100 -1.356 0.000 0.884 110 G HN 1.020 nan 8.290 nan 0.000 0.537 111 A N 1.586 124.221 122.820 -0.309 0.000 2.209 111 A HA 0.023 4.344 4.320 0.002 0.000 0.212 111 A C 1.787 179.419 177.584 0.080 0.000 1.158 111 A CA 1.518 53.610 52.037 0.092 0.000 0.742 111 A CB -0.027 19.026 19.000 0.088 0.000 0.790 111 A HN 0.606 nan 8.150 nan 0.000 0.472 112 D N -1.837 118.561 120.400 -0.003 0.000 2.340 112 D HA 0.087 4.728 4.640 0.002 0.000 0.220 112 D C 0.187 176.526 176.300 0.065 0.000 1.039 112 D CA -0.223 53.784 54.000 0.011 0.000 0.866 112 D CB -0.213 40.568 40.800 -0.032 0.000 0.913 112 D HN 0.328 nan 8.370 nan 0.000 0.523 113 F N 1.389 121.347 119.950 0.013 0.000 2.529 113 F HA 0.213 4.741 4.527 0.002 0.000 0.365 113 F C -1.529 174.324 175.800 0.088 0.000 1.102 113 F CA -1.663 56.379 58.000 0.070 0.000 1.271 113 F CB 1.057 40.133 39.000 0.127 0.000 1.120 113 F HN -0.045 nan 8.300 nan 0.000 0.579 114 P HA -0.010 nan 4.420 nan 0.000 0.266 114 P C 0.585 177.643 177.300 -0.403 0.000 1.381 114 P CA 0.289 62.745 63.100 -1.073 0.000 0.940 114 P CB -0.178 30.807 31.700 -1.191 0.000 1.435 115 N N 0.599 119.165 118.700 -0.223 0.000 2.149 115 N HA -0.058 4.683 4.740 0.002 0.000 0.188 115 N C -0.167 175.287 175.510 -0.093 0.000 1.019 115 N CA 1.053 54.027 53.050 -0.128 0.000 0.857 115 N CB 0.058 38.494 38.487 -0.084 0.000 0.997 115 N HN 0.036 nan 8.380 nan 0.000 0.426 116 T N 3.464 117.978 114.554 -0.066 0.000 2.795 116 T HA 0.370 4.721 4.350 0.002 0.000 0.282 116 T C -2.498 172.221 174.700 0.031 0.000 0.980 116 T CA -1.260 60.823 62.100 -0.028 0.000 1.012 116 T CB 2.101 70.956 68.868 -0.023 0.000 0.936 116 T HN 0.206 nan 8.240 nan 0.000 0.457 117 P HA 0.143 nan 4.420 nan 0.000 0.274 117 P C -0.746 176.721 177.300 0.278 0.000 1.246 117 P CA -0.744 62.452 63.100 0.160 0.000 0.795 117 P CB 0.914 32.660 31.700 0.077 0.000 1.006 118 W N 3.756 125.208 121.300 0.254 0.000 2.218 118 W HA 0.266 4.928 4.660 0.002 0.000 0.326 118 W C -1.371 175.072 176.519 -0.127 0.000 1.276 118 W CA -1.491 55.878 57.345 0.040 0.000 1.210 118 W CB 0.579 30.034 29.460 -0.008 0.000 1.143 118 W HN 0.346 nan 8.180 nan 0.000 0.563 119 P HA 0.014 nan 4.420 nan 0.000 0.255 119 P C 0.197 177.033 177.300 -0.772 0.000 1.248 119 P CA 0.820 62.978 63.100 -1.570 0.000 0.807 119 P CB 0.418 30.963 31.700 -1.924 0.000 1.150 120 D N 0.741 120.858 120.400 -0.472 0.000 2.182 120 D HA -0.160 4.481 4.640 0.002 0.000 0.201 120 D C 2.131 178.280 176.300 -0.252 0.000 0.986 120 D CA 1.823 55.634 54.000 -0.315 0.000 0.847 120 D CB -0.366 40.316 40.800 -0.198 0.000 0.942 120 D HN 0.250 nan 8.370 nan 0.000 0.467 121 S N -0.270 115.328 115.700 -0.169 0.000 2.447 121 S HA 0.131 4.602 4.470 0.002 0.000 0.233 121 S C 1.312 175.760 174.600 -0.254 0.000 1.006 121 S CA 0.346 58.469 58.200 -0.128 0.000 0.957 121 S CB -0.530 62.725 63.200 0.091 0.000 0.773 121 S HN 0.448 nan 8.310 nan 0.000 0.507 122 G N 0.198 108.845 108.800 -0.255 0.000 2.721 122 G HA2 -0.010 3.951 3.960 0.002 0.000 0.686 122 G HA3 -0.010 3.951 3.960 0.002 0.000 0.686 122 G C -0.918 174.147 174.900 0.275 0.000 1.236 122 G CA -0.247 44.796 45.100 -0.095 0.000 0.786 122 G HN 0.661 nan 8.290 nan 0.000 0.616 123 E N 0.234 120.769 120.200 0.559 0.000 2.291 123 E HA 0.583 4.935 4.350 0.002 0.000 0.276 123 E C -0.720 176.179 176.600 0.498 0.000 0.896 123 E CA -1.003 55.750 56.400 0.590 0.000 0.774 123 E CB 1.332 31.389 29.700 0.595 0.000 1.227 123 E HN 0.611 nan 8.360 nan 0.000 0.413 124 I N 3.970 124.689 120.570 0.250 0.000 2.382 124 I HA 0.254 4.425 4.170 0.002 0.000 0.285 124 I C -0.813 175.386 176.117 0.137 0.000 1.007 124 I CA -0.775 60.495 61.300 -0.051 0.000 1.142 124 I CB 1.393 39.027 38.000 -0.610 0.000 1.289 124 I HN 0.351 nan 8.210 nan 0.000 0.453 125 D N 7.696 128.263 120.400 0.278 0.000 2.380 125 D HA 0.284 4.925 4.640 0.002 0.000 0.230 125 D C 1.133 177.663 176.300 0.384 0.000 1.154 125 D CA -0.095 54.090 54.000 0.309 0.000 0.859 125 D CB 2.140 43.097 40.800 0.261 0.000 1.045 125 D HN 0.441 nan 8.370 nan 0.000 0.495 126 I N 0.862 121.561 120.570 0.216 0.000 2.277 126 I HA -0.053 4.118 4.170 0.002 0.000 0.243 126 I C 1.162 177.513 176.117 0.390 0.000 1.094 126 I CA 0.927 62.368 61.300 0.234 0.000 1.393 126 I CB 0.179 38.081 38.000 -0.163 0.000 1.078 126 I HN 0.244 nan 8.210 nan 0.000 0.417 127 M N 1.157 120.914 119.600 0.262 0.000 2.271 127 M HA 0.418 4.899 4.480 0.002 0.000 0.285 127 M C -1.755 174.612 176.300 0.112 0.000 1.059 127 M CA -0.148 55.207 55.300 0.092 0.000 0.940 127 M CB 2.003 34.422 32.600 -0.301 0.000 1.636 127 M HN 0.018 nan 8.290 nan 0.000 0.460 128 E N 3.187 123.485 120.200 0.163 0.000 2.266 128 E HA 0.485 4.837 4.350 0.002 0.000 0.268 128 E C -1.139 175.587 176.600 0.209 0.000 0.879 128 E CA -0.756 55.799 56.400 0.259 0.000 0.762 128 E CB 2.977 32.982 29.700 0.509 0.000 1.199 128 E HN 0.659 nan 8.360 nan 0.000 0.422 129 N N 3.018 121.801 118.700 0.138 0.000 2.225 129 N HA 0.412 5.153 4.740 0.002 0.000 0.298 129 N C -1.250 174.165 175.510 -0.157 0.000 1.076 129 N CA -0.494 52.568 53.050 0.019 0.000 0.792 129 N CB 1.668 40.155 38.487 -0.001 0.000 1.498 129 N HN 0.561 nan 8.380 nan 0.000 0.474 130 I N -0.498 119.829 120.570 -0.404 0.000 2.493 130 I HA 0.523 4.694 4.170 0.002 0.000 0.298 130 I C 1.315 177.247 176.117 -0.308 0.000 0.998 130 I CA -0.866 60.080 61.300 -0.590 0.000 1.137 130 I CB 1.770 39.054 38.000 -1.192 0.000 1.310 130 I HN 0.543 nan 8.210 nan 0.000 0.445 131 G N 4.849 113.499 108.800 -0.251 0.000 2.448 131 G HA2 -0.237 3.725 3.960 0.002 0.000 0.219 131 G HA3 -0.237 3.725 3.960 0.002 0.000 0.219 131 G C 1.435 176.260 174.900 -0.124 0.000 1.127 131 G CA 0.828 45.837 45.100 -0.151 0.000 0.766 131 G HN 0.885 nan 8.290 nan 0.000 0.552 132 R N 0.311 120.712 120.500 -0.165 0.000 2.316 132 R HA 0.151 4.492 4.340 0.002 0.000 0.202 132 R C 0.332 176.612 176.300 -0.032 0.000 1.029 132 R CA 0.778 56.813 56.100 -0.107 0.000 1.018 132 R CB -0.007 30.216 30.300 -0.130 0.000 0.888 132 R HN 0.281 nan 8.270 nan 0.000 0.471 133 E N 1.242 121.432 120.200 -0.017 0.000 3.406 133 E HA 0.156 4.507 4.350 0.002 0.000 0.210 133 E C -2.108 174.616 176.600 0.207 0.000 1.167 133 E CA -2.019 54.453 56.400 0.121 0.000 1.132 133 E CB 1.566 31.294 29.700 0.047 0.000 1.309 133 E HN 0.188 nan 8.360 nan 0.000 0.424 134 P HA -0.190 nan 4.420 nan 0.000 0.222 134 P C 0.777 178.264 177.300 0.311 0.000 1.147 134 P CA 1.242 64.455 63.100 0.188 0.000 0.790 134 P CB 0.045 31.782 31.700 0.062 0.000 0.780 135 H N -2.103 116.994 119.070 0.045 0.000 2.517 135 H HA 0.402 4.959 4.556 0.002 0.000 0.282 135 H C 0.180 175.581 175.328 0.123 0.000 1.023 135 H CA -0.685 55.328 56.048 -0.057 0.000 1.169 135 H CB -0.907 28.775 29.762 -0.133 0.000 1.454 135 H HN 0.112 nan 8.280 nan 0.000 0.556 136 L N 1.330 122.658 121.223 0.175 0.000 2.381 136 L HA 0.492 4.833 4.340 0.002 0.000 0.268 136 L C -0.373 176.579 176.870 0.138 0.000 0.997 136 L CA -1.361 53.520 54.840 0.069 0.000 0.818 136 L CB 2.804 44.749 42.059 -0.189 0.000 1.310 136 L HN 0.036 nan 8.230 nan 0.000 0.416 137 V N -1.483 118.418 119.914 -0.021 0.000 3.046 137 V HA 0.664 4.786 4.120 0.002 0.000 0.316 137 V C -1.146 174.849 176.094 -0.166 0.000 1.104 137 V CA -0.672 61.578 62.300 -0.083 0.000 1.006 137 V CB 1.953 33.618 31.823 -0.263 0.000 1.058 137 V HN 0.718 nan 8.190 nan 0.000 0.440 138 H N 0.404 119.535 119.070 0.103 0.000 2.637 138 H HA 0.839 5.397 4.556 0.002 0.000 0.363 138 H C 0.264 175.658 175.328 0.109 0.000 1.131 138 H CA 0.367 56.494 56.048 0.132 0.000 1.183 138 H CB 2.145 32.043 29.762 0.226 0.000 1.637 138 H HN 1.229 nan 8.280 nan 0.000 0.531 139 G N 0.897 109.726 108.800 0.047 0.000 2.530 139 G HA2 0.566 4.527 3.960 0.002 0.000 0.316 139 G HA3 0.566 4.527 3.960 0.002 0.000 0.316 139 G C -1.083 173.515 174.900 -0.503 0.000 1.298 139 G CA -0.532 44.355 45.100 -0.355 0.000 0.948 139 G HN 0.550 nan 8.290 nan 0.000 0.486 140 S N 0.071 115.692 115.700 -0.131 0.000 2.579 140 S HA 0.675 5.146 4.470 0.002 0.000 0.272 140 S C -0.982 173.689 174.600 0.119 0.000 1.141 140 S CA -0.623 57.521 58.200 -0.094 0.000 0.843 140 S CB 1.717 64.878 63.200 -0.064 0.000 1.122 140 S HN 0.558 nan 8.310 nan 0.000 0.468 141 L N 2.114 123.331 121.223 -0.010 0.000 2.385 141 L HA 0.579 4.920 4.340 0.002 0.000 0.273 141 L C -1.337 175.596 176.870 0.105 0.000 0.990 141 L CA -0.696 54.184 54.840 0.066 0.000 0.821 141 L CB 1.642 43.658 42.059 -0.071 0.000 1.279 141 L HN 0.681 nan 8.230 nan 0.000 0.412 142 H N 1.153 120.390 119.070 0.278 0.000 2.489 142 H HA 0.808 5.365 4.556 0.002 0.000 0.343 142 H C 0.100 175.324 175.328 -0.173 0.000 1.086 142 H CA -0.342 55.761 56.048 0.092 0.000 1.198 142 H CB 2.118 31.974 29.762 0.157 0.000 1.490 142 H HN 0.754 nan 8.280 nan 0.000 0.504 143 G N 1.914 110.297 108.800 -0.694 0.000 2.645 143 G HA2 0.347 4.308 3.960 0.002 0.000 0.292 143 G HA3 0.347 4.308 3.960 0.002 0.000 0.292 143 G C -3.082 171.196 174.900 -1.037 0.000 1.415 143 G CA -1.832 42.653 45.100 -1.026 0.000 0.785 143 G HN 0.279 nan 8.290 nan 0.000 0.483 144 P HA 0.272 nan 4.420 nan 0.000 0.262 144 P C 0.980 178.221 177.300 -0.098 0.000 1.199 144 P CA 1.810 64.703 63.100 -0.345 0.000 0.763 144 P CB 0.909 32.486 31.700 -0.205 0.000 0.790 145 G N 2.873 111.777 108.800 0.172 0.000 2.199 145 G HA2 -0.250 3.711 3.960 0.002 0.000 0.254 145 G HA3 -0.250 3.711 3.960 0.002 0.000 0.254 145 G C -0.144 174.916 174.900 0.267 0.000 0.982 145 G CA 0.322 45.574 45.100 0.253 0.000 0.632 145 G HN 0.648 nan 8.290 nan 0.000 0.529 146 Y N -1.343 119.057 120.300 0.168 0.000 2.544 146 Y HA 0.674 5.225 4.550 0.002 0.000 0.347 146 Y C -0.281 175.656 175.900 0.061 0.000 1.089 146 Y CA -1.874 56.231 58.100 0.010 0.000 1.230 146 Y CB -0.332 38.113 38.460 -0.025 0.000 1.101 146 Y HN 0.721 nan 8.280 nan 0.000 0.641 147 F N -0.720 119.166 119.950 -0.106 0.000 2.686 147 F HA 0.945 5.473 4.527 0.002 0.000 0.311 147 F C 0.670 176.596 175.800 0.211 0.000 1.128 147 F CA -0.894 57.103 58.000 -0.005 0.000 0.946 147 F CB 1.174 39.987 39.000 -0.312 0.000 1.336 147 F HN 0.668 nan 8.300 nan 0.000 0.457 148 G N 1.249 110.518 108.800 0.782 0.000 2.687 148 G HA2 -0.239 3.722 3.960 0.002 0.000 0.303 148 G HA3 -0.239 3.722 3.960 0.002 0.000 0.303 148 G C 1.058 176.070 174.900 0.186 0.000 1.209 148 G CA 0.611 46.037 45.100 0.544 0.000 0.968 148 G HN 1.853 nan 8.290 nan 0.000 0.549 149 G N 0.234 109.029 108.800 -0.009 0.000 2.572 149 G HA2 0.350 4.311 3.960 0.002 0.000 0.216 149 G HA3 0.350 4.311 3.960 0.002 0.000 0.216 149 G C 0.853 175.660 174.900 -0.154 0.000 1.133 149 G CA 1.366 46.411 45.100 -0.092 0.000 0.791 149 G HN 0.682 nan 8.290 nan 0.000 0.538 150 E N 0.792 120.877 120.200 -0.191 0.000 3.846 150 E HA 0.167 4.518 4.350 0.002 0.000 0.216 150 E C -2.521 173.972 176.600 -0.178 0.000 1.092 150 E CA -1.637 54.649 56.400 -0.191 0.000 1.370 150 E CB 1.655 31.242 29.700 -0.188 0.000 1.227 150 E HN 0.296 nan 8.360 nan 0.000 0.442 151 P HA 0.051 nan 4.420 nan 0.000 0.274 151 P C -0.013 177.144 177.300 -0.239 0.000 1.256 151 P CA -0.314 62.597 63.100 -0.316 0.000 0.795 151 P CB 1.216 32.472 31.700 -0.740 0.000 1.038 152 L N 0.548 121.636 121.223 -0.226 0.000 2.418 152 L HA 0.304 4.646 4.340 0.002 0.000 0.274 152 L C 1.171 177.756 176.870 -0.475 0.000 1.135 152 L CA 0.813 55.345 54.840 -0.514 0.000 0.870 152 L CB 0.166 41.756 42.059 -0.781 0.000 1.154 152 L HN 0.492 nan 8.230 nan 0.000 0.462 153 T N 1.866 116.213 114.554 -0.345 0.000 2.792 153 T HA 0.816 5.167 4.350 0.002 0.000 0.303 153 T C -0.712 174.009 174.700 0.036 0.000 1.310 153 T CA -0.009 62.000 62.100 -0.153 0.000 1.007 153 T CB 1.991 70.754 68.868 -0.176 0.000 1.335 153 T HN 0.813 nan 8.240 nan 0.000 0.504 154 G N 0.892 109.703 108.800 0.020 0.000 2.506 154 G HA2 0.590 4.551 3.960 0.002 0.000 0.292 154 G HA3 0.590 4.551 3.960 0.002 0.000 0.292 154 G C -1.200 173.746 174.900 0.077 0.000 1.425 154 G CA 0.037 45.183 45.100 0.077 0.000 0.788 154 G HN 1.287 nan 8.290 nan 0.000 0.490 155 S N -1.410 114.289 115.700 -0.003 0.000 2.632 155 S HA 0.807 5.278 4.470 0.002 0.000 0.289 155 S C -1.605 172.817 174.600 -0.297 0.000 1.115 155 S CA -0.850 57.183 58.200 -0.278 0.000 0.889 155 S CB 2.347 65.228 63.200 -0.531 0.000 1.116 155 S HN 1.473 nan 8.310 nan 0.000 0.486 156 Y N 1.438 121.342 120.300 -0.660 0.000 2.373 156 Y HA 0.597 5.148 4.550 0.002 0.000 0.336 156 Y C -0.678 175.068 175.900 -0.257 0.000 0.979 156 Y CA -1.004 56.699 58.100 -0.662 0.000 1.080 156 Y CB 1.875 39.568 38.460 -1.279 0.000 1.190 156 Y HN 0.988 nan 8.280 nan 0.000 0.446 157 M N 6.139 125.337 119.600 -0.670 0.000 2.277 157 M HA 0.266 4.748 4.480 0.002 0.000 0.350 157 M C -0.348 175.563 176.300 -0.649 0.000 1.180 157 M CA -0.608 54.402 55.300 -0.482 0.000 1.103 157 M CB 0.549 32.914 32.600 -0.393 0.000 1.577 157 M HN 0.841 nan 8.290 nan 0.000 0.459 158 H N 6.445 125.198 119.070 -0.529 0.000 3.140 158 H HA 0.006 4.563 4.556 0.002 0.000 0.316 158 H C -1.872 173.151 175.328 -0.508 0.000 0.986 158 H CA -0.130 55.522 56.048 -0.659 0.000 1.397 158 H CB 0.675 29.861 29.762 -0.961 0.000 1.377 158 H HN 0.503 nan 8.280 nan 0.000 0.585 159 P HA -0.134 nan 4.420 nan 0.000 0.221 159 P C 0.641 177.768 177.300 -0.289 0.000 1.145 159 P CA 1.158 64.060 63.100 -0.330 0.000 0.795 159 P CB 0.440 31.990 31.700 -0.250 0.000 0.775 160 Q N -1.698 117.921 119.800 -0.301 0.000 2.282 160 Q HA 0.249 4.590 4.340 0.002 0.000 0.206 160 Q C 1.349 176.985 176.000 -0.608 0.000 0.878 160 Q CA 0.594 55.991 55.803 -0.676 0.000 0.944 160 Q CB 0.141 27.903 28.738 -1.626 0.000 1.100 160 Q HN 0.306 nan 8.270 nan 0.000 0.509 161 G N 0.621 109.238 108.800 -0.304 0.000 2.143 161 G HA2 -0.189 3.772 3.960 0.002 0.000 0.248 161 G HA3 -0.189 3.772 3.960 0.002 0.000 0.248 161 G C -0.340 174.494 174.900 -0.110 0.000 0.991 161 G CA -0.006 45.015 45.100 -0.131 0.000 0.689 161 G HN 0.127 nan 8.290 nan 0.000 0.522 162 W N 0.453 121.412 121.300 -0.570 0.000 2.253 162 W HA 0.731 5.393 4.660 0.003 0.000 0.348 162 W C 0.973 177.118 176.519 -0.624 0.000 1.229 162 W CA -1.176 55.757 57.345 -0.686 0.000 1.335 162 W CB 0.433 29.364 29.460 -0.882 0.000 1.165 162 W HN 0.212 nan 8.180 nan 0.000 0.631 163 S N 0.979 116.601 115.700 -0.130 0.000 2.516 163 S HA 0.052 4.523 4.470 0.002 0.000 0.282 163 S C 0.975 175.574 174.600 -0.001 0.000 1.286 163 S CA -0.410 57.753 58.200 -0.062 0.000 1.066 163 S CB 0.003 63.188 63.200 -0.025 0.000 0.884 163 S HN 0.242 nan 8.310 nan 0.000 0.491 164 F N 3.643 123.694 119.950 0.169 0.000 2.333 164 F HA 0.019 4.547 4.527 0.002 0.000 0.300 164 F C 2.444 178.401 175.800 0.260 0.000 1.083 164 F CA 1.051 59.191 58.000 0.233 0.000 1.395 164 F CB -0.712 38.413 39.000 0.208 0.000 1.056 164 F HN 0.768 nan 8.300 nan 0.000 0.529 165 A N -0.433 122.561 122.820 0.291 0.000 2.172 165 A HA -0.149 4.172 4.320 0.002 0.000 0.216 165 A C 1.768 179.410 177.584 0.097 0.000 1.154 165 A CA 1.543 53.671 52.037 0.151 0.000 0.701 165 A CB -0.633 18.407 19.000 0.067 0.000 0.789 165 A HN 0.216 nan 8.150 nan 0.000 0.465 166 D N -1.002 119.479 120.400 0.134 0.000 2.219 166 D HA 0.034 4.675 4.640 0.002 0.000 0.205 166 D C 0.958 177.305 176.300 0.078 0.000 0.970 166 D CA 1.612 55.656 54.000 0.074 0.000 0.851 166 D CB 0.143 40.974 40.800 0.051 0.000 0.943 166 D HN 0.406 nan 8.370 nan 0.000 0.488 167 T N -2.068 112.565 114.554 0.130 0.000 2.665 167 T HA 0.367 4.718 4.350 0.002 0.000 0.303 167 T C -1.559 173.129 174.700 -0.019 0.000 1.334 167 T CA -0.803 61.330 62.100 0.054 0.000 1.011 167 T CB 0.026 68.941 68.868 0.078 0.000 1.573 167 T HN -0.242 nan 8.240 nan 0.000 0.492 168 F N 1.859 121.782 119.950 -0.044 0.000 2.443 168 F HA 0.499 5.027 4.527 0.001 0.000 0.353 168 F C 0.762 176.405 175.800 -0.263 0.000 1.101 168 F CA 0.229 58.199 58.000 -0.050 0.000 1.226 168 F CB 0.622 39.583 39.000 -0.064 0.000 1.140 168 F HN 0.502 nan 8.300 nan 0.000 0.557 169 H N -0.615 118.534 119.070 0.131 0.000 2.821 169 H HA 0.382 4.939 4.556 0.002 0.000 0.373 169 H C -0.746 174.328 175.328 -0.422 0.000 1.165 169 H CA -0.896 55.057 56.048 -0.159 0.000 1.154 169 H CB 1.731 31.314 29.762 -0.298 0.000 1.765 169 H HN 0.399 nan 8.280 nan 0.000 0.549 170 T N 3.346 117.744 114.554 -0.260 0.000 2.738 170 T HA 0.287 4.638 4.350 0.002 0.000 0.298 170 T C -0.784 173.753 174.700 -0.272 0.000 0.962 170 T CA -0.407 61.596 62.100 -0.162 0.000 0.972 170 T CB -0.408 68.487 68.868 0.044 0.000 0.928 170 T HN 0.196 nan 8.240 nan 0.000 0.474 171 F N 2.379 122.465 119.950 0.226 0.000 2.427 171 F HA 0.709 5.237 4.527 0.002 0.000 0.346 171 F C 0.514 176.522 175.800 0.348 0.000 1.120 171 F CA -0.886 57.276 58.000 0.271 0.000 1.033 171 F CB 1.233 40.417 39.000 0.306 0.000 1.126 171 F HN 0.614 nan 8.300 nan 0.000 0.462 172 A N 1.924 124.998 122.820 0.423 0.000 2.587 172 A HA 0.877 5.199 4.320 0.002 0.000 0.293 172 A C -1.298 176.351 177.584 0.108 0.000 1.087 172 A CA -0.837 51.380 52.037 0.299 0.000 0.692 172 A CB 1.600 20.737 19.000 0.227 0.000 1.291 172 A HN 0.818 nan 8.150 nan 0.000 0.407 173 V N -1.134 118.765 119.914 -0.024 0.000 2.715 173 V HA 0.800 4.921 4.120 0.002 0.000 0.310 173 V C -1.130 174.925 176.094 -0.065 0.000 1.054 173 V CA -0.782 61.360 62.300 -0.262 0.000 0.928 173 V CB 1.650 33.111 31.823 -0.603 0.000 1.007 173 V HN 0.732 nan 8.190 nan 0.000 0.437 174 D N 3.749 124.097 120.400 -0.087 0.000 2.344 174 D HA 0.576 5.217 4.640 0.002 0.000 0.239 174 D C -1.403 174.949 176.300 0.087 0.000 1.064 174 D CA 0.253 54.273 54.000 0.033 0.000 0.829 174 D CB 1.488 42.291 40.800 0.006 0.000 1.129 174 D HN 0.783 nan 8.370 nan 0.000 0.506 175 W N 4.974 126.242 121.300 -0.053 0.000 2.781 175 W HA 0.470 5.132 4.660 0.002 0.000 0.333 175 W C -1.195 175.367 176.519 0.070 0.000 1.047 175 W CA -1.157 56.184 57.345 -0.005 0.000 1.236 175 W CB 0.845 30.302 29.460 -0.006 0.000 1.394 175 W HN 0.452 nan 8.180 nan 0.000 0.466 176 R N 4.287 124.885 120.500 0.163 0.000 2.817 176 R HA 0.712 5.053 4.340 0.002 0.000 0.268 176 R C -2.815 173.301 176.300 -0.308 0.000 1.027 176 R CA -2.315 53.612 56.100 -0.288 0.000 0.928 176 R CB 1.319 31.504 30.300 -0.192 0.000 1.228 176 R HN 0.130 nan 8.270 nan 0.000 0.469 177 P HA -0.007 nan 4.420 nan 0.000 0.260 177 P C 0.512 177.765 177.300 -0.078 0.000 1.172 177 P CA 1.979 64.920 63.100 -0.265 0.000 0.760 177 P CB 0.456 31.973 31.700 -0.305 0.000 0.773 178 G N 1.745 110.563 108.800 0.031 0.000 2.189 178 G HA2 -0.232 3.729 3.960 0.002 0.000 0.267 178 G HA3 -0.232 3.729 3.960 0.002 0.000 0.267 178 G C 0.252 174.736 174.900 -0.693 0.000 0.975 178 G CA 0.337 45.073 45.100 -0.607 0.000 0.644 178 G HN 0.834 nan 8.290 nan 0.000 0.537 179 S N -0.895 114.765 115.700 -0.068 0.000 2.543 179 S HA 0.733 5.204 4.470 0.002 0.000 0.273 179 S C -0.966 173.778 174.600 0.240 0.000 1.152 179 S CA -0.634 57.568 58.200 0.002 0.000 0.910 179 S CB 1.134 64.291 63.200 -0.073 0.000 1.105 179 S HN 0.729 nan 8.310 nan 0.000 0.465 180 I N 3.064 123.740 120.570 0.178 0.000 2.533 180 I HA 0.423 4.594 4.170 0.002 0.000 0.290 180 I C -0.596 175.390 176.117 -0.218 0.000 1.056 180 I CA -0.442 60.786 61.300 -0.120 0.000 1.057 180 I CB 2.677 40.387 38.000 -0.483 0.000 1.240 180 I HN 0.488 nan 8.210 nan 0.000 0.423 181 T N 4.508 118.886 114.554 -0.293 0.000 2.824 181 T HA 0.399 4.750 4.350 0.002 0.000 0.282 181 T C -0.940 173.598 174.700 -0.271 0.000 0.993 181 T CA -0.467 61.541 62.100 -0.152 0.000 0.967 181 T CB 1.122 69.943 68.868 -0.078 0.000 0.960 181 T HN 0.327 nan 8.240 nan 0.000 0.441 182 W N 2.776 123.890 121.300 -0.310 0.000 2.438 182 W HA 0.563 5.224 4.660 0.002 0.000 0.324 182 W C 0.501 176.828 176.519 -0.320 0.000 1.119 182 W CA -0.772 56.370 57.345 -0.337 0.000 1.221 182 W CB 1.599 30.693 29.460 -0.609 0.000 1.253 182 W HN 0.704 nan 8.180 nan 0.000 0.555 183 S N 0.757 116.538 115.700 0.135 0.000 2.595 183 S HA 0.767 5.238 4.470 0.002 0.000 0.281 183 S C -1.378 173.322 174.600 0.167 0.000 1.117 183 S CA -0.906 57.365 58.200 0.119 0.000 0.873 183 S CB 2.189 65.415 63.200 0.043 0.000 1.108 183 S HN 0.142 nan 8.310 nan 0.000 0.477 184 V N 2.026 121.931 119.914 -0.016 0.000 2.525 184 V HA 0.440 4.562 4.120 0.002 0.000 0.299 184 V C -0.841 175.216 176.094 -0.062 0.000 1.034 184 V CA -0.605 61.644 62.300 -0.086 0.000 0.863 184 V CB 1.189 32.912 31.823 -0.167 0.000 0.999 184 V HN 1.094 nan 8.190 nan 0.000 0.423 185 D N 4.127 124.503 120.400 -0.040 0.000 2.751 185 D HA -0.207 4.434 4.640 0.002 0.000 0.233 185 D C 1.338 177.654 176.300 0.027 0.000 1.149 185 D CA 1.839 55.856 54.000 0.028 0.000 0.682 185 D CB -1.061 39.799 40.800 0.100 0.000 1.068 185 D HN 1.480 nan 8.370 nan 0.000 0.429 186 G N -2.225 106.585 108.800 0.018 0.000 2.199 186 G HA2 -0.332 3.629 3.960 0.002 0.000 0.254 186 G HA3 -0.332 3.629 3.960 0.002 0.000 0.254 186 G C 0.381 175.283 174.900 0.004 0.000 0.982 186 G CA 0.183 45.291 45.100 0.013 0.000 0.632 186 G HN 0.617 nan 8.290 nan 0.000 0.529 187 V N 2.042 121.949 119.914 -0.011 0.000 2.368 187 V HA 0.664 4.785 4.120 0.002 0.000 0.266 187 V C 0.988 177.064 176.094 -0.029 0.000 1.045 187 V CA -0.218 62.074 62.300 -0.014 0.000 0.899 187 V CB 0.926 32.748 31.823 -0.001 0.000 1.006 187 V HN 1.049 nan 8.190 nan 0.000 0.470 188 A N 4.907 127.728 122.820 0.002 0.000 2.440 188 A HA 0.463 4.784 4.320 0.002 0.000 0.251 188 A C 0.210 177.826 177.584 0.052 0.000 1.089 188 A CA 0.006 52.042 52.037 -0.002 0.000 0.779 188 A CB -0.032 18.958 19.000 -0.017 0.000 1.022 188 A HN 1.129 nan 8.150 nan 0.000 0.492 189 Y N -0.192 120.084 120.300 -0.041 0.000 2.423 189 Y HA 0.398 4.949 4.550 0.002 0.000 0.257 189 Y C 0.118 176.014 175.900 -0.006 0.000 1.087 189 Y CA 0.147 58.244 58.100 -0.005 0.000 1.258 189 Y CB 0.086 38.549 38.460 0.006 0.000 1.237 189 Y HN 0.725 nan 8.280 nan 0.000 0.517 190 Q N 0.047 119.624 119.800 -0.371 0.000 2.527 190 Q HA 0.625 4.967 4.340 0.002 0.000 0.280 190 Q C -1.749 174.140 176.000 -0.185 0.000 0.977 190 Q CA -0.899 54.705 55.803 -0.332 0.000 0.837 190 Q CB 2.045 30.483 28.738 -0.500 0.000 1.454 190 Q HN 0.044 nan 8.270 nan 0.000 0.387 191 T N 1.886 116.292 114.554 -0.247 0.000 2.879 191 T HA 0.561 4.913 4.350 0.002 0.000 0.290 191 T C -1.711 172.867 174.700 -0.204 0.000 0.993 191 T CA -0.392 61.655 62.100 -0.088 0.000 0.975 191 T CB 0.598 69.426 68.868 -0.066 0.000 0.981 191 T HN 0.409 nan 8.240 nan 0.000 0.439 192 Y N 1.783 122.254 120.300 0.284 0.000 2.446 192 Y HA 0.672 5.223 4.550 0.002 0.000 0.345 192 Y C 0.908 176.905 175.900 0.162 0.000 0.984 192 Y CA -0.861 57.372 58.100 0.221 0.000 1.058 192 Y CB 2.118 40.753 38.460 0.292 0.000 1.220 192 Y HN 0.767 nan 8.280 nan 0.000 0.455 193 T N -3.097 111.552 114.554 0.157 0.000 2.831 193 T HA 0.309 4.660 4.350 0.002 0.000 0.287 193 T C 0.918 175.316 174.700 -0.503 0.000 1.070 193 T CA -0.180 61.712 62.100 -0.346 0.000 1.010 193 T CB 1.108 69.827 68.868 -0.249 0.000 1.264 193 T HN 0.519 nan 8.240 nan 0.000 0.532 194 S N 0.142 115.301 115.700 -0.902 0.000 2.440 194 S HA -0.043 4.428 4.470 0.002 0.000 0.238 194 S C 2.196 176.730 174.600 -0.110 0.000 1.010 194 S CA 0.776 58.725 58.200 -0.418 0.000 0.972 194 S CB -1.095 61.829 63.200 -0.460 0.000 0.774 194 S HN 1.115 nan 8.310 nan 0.000 0.501 195 A N 1.525 124.269 122.820 -0.127 0.000 2.168 195 A HA 0.035 4.356 4.320 0.002 0.000 0.215 195 A C 1.592 179.170 177.584 -0.010 0.000 1.152 195 A CA 1.054 53.060 52.037 -0.050 0.000 0.716 195 A CB -0.277 18.691 19.000 -0.054 0.000 0.794 195 A HN 0.492 nan 8.150 nan 0.000 0.465 196 D N -0.612 119.795 120.400 0.012 0.000 2.339 196 D HA -0.019 4.622 4.640 0.002 0.000 0.217 196 D C 1.534 177.790 176.300 -0.074 0.000 1.050 196 D CA 1.267 55.281 54.000 0.024 0.000 0.856 196 D CB 0.004 40.894 40.800 0.150 0.000 0.922 196 D HN 0.588 nan 8.370 nan 0.000 0.518 197 T N -1.594 112.915 114.554 -0.075 0.000 3.129 197 T HA 0.050 4.401 4.350 0.002 0.000 0.251 197 T C 0.916 175.580 174.700 -0.059 0.000 1.117 197 T CA -0.304 61.676 62.100 -0.200 0.000 1.034 197 T CB -0.078 68.721 68.868 -0.114 0.000 0.968 197 T HN 0.057 nan 8.240 nan 0.000 0.526 198 R N 0.443 120.932 120.500 -0.019 0.000 3.525 198 R HA -0.170 4.171 4.340 0.002 0.000 0.276 198 R C 1.230 177.555 176.300 0.042 0.000 1.116 198 R CA 0.287 56.394 56.100 0.012 0.000 0.745 198 R CB -2.446 27.860 30.300 0.010 0.000 1.185 198 R HN 0.859 nan 8.270 nan 0.000 0.454 199 G N -1.288 107.543 108.800 0.052 0.000 2.179 199 G HA2 -0.323 3.639 3.960 0.002 0.000 0.260 199 G HA3 -0.323 3.639 3.960 0.002 0.000 0.260 199 G C 0.060 175.021 174.900 0.102 0.000 0.977 199 G CA 0.224 45.364 45.100 0.067 0.000 0.641 199 G HN 0.436 nan 8.290 nan 0.000 0.533 200 N N 1.697 120.482 118.700 0.142 0.000 2.513 200 N HA 0.424 5.165 4.740 0.002 0.000 0.274 200 N C -2.389 173.278 175.510 0.261 0.000 1.189 200 N CA -1.002 52.180 53.050 0.220 0.000 0.975 200 N CB 1.069 39.777 38.487 0.368 0.000 1.157 200 N HN 0.148 nan 8.380 nan 0.000 0.465 201 P HA -0.030 nan 4.420 nan 0.000 0.268 201 P C -0.266 177.246 177.300 0.353 0.000 1.204 201 P CA -0.165 63.073 63.100 0.230 0.000 0.768 201 P CB 0.678 32.447 31.700 0.115 0.000 0.842 202 W N 5.552 126.950 121.300 0.164 0.000 2.388 202 W HA 0.250 4.911 4.660 0.002 0.000 0.308 202 W C -0.079 176.479 176.519 0.066 0.000 1.263 202 W CA -0.405 57.068 57.345 0.214 0.000 1.286 202 W CB 0.993 30.586 29.460 0.221 0.000 1.294 202 W HN 0.181 nan 8.180 nan 0.000 0.493 203 V N 4.460 123.982 119.914 -0.653 0.000 3.121 203 V HA 0.174 4.295 4.120 0.002 0.000 0.344 203 V C -0.002 175.625 176.094 -0.778 0.000 1.390 203 V CA 0.145 62.050 62.300 -0.658 0.000 1.177 203 V CB -1.132 30.322 31.823 -0.615 0.000 1.163 203 V HN 0.450 nan 8.190 nan 0.000 0.484 204 F N -0.077 119.709 119.950 -0.273 0.000 2.653 204 F HA 0.462 4.990 4.527 0.002 0.000 0.304 204 F C 0.686 176.872 175.800 0.643 0.000 1.092 204 F CA -0.570 57.467 58.000 0.061 0.000 1.279 204 F CB 0.174 38.868 39.000 -0.510 0.000 1.044 204 F HN 0.164 nan 8.300 nan 0.000 0.564 205 D N 2.340 123.127 120.400 0.645 0.000 2.896 205 D HA 0.129 4.770 4.640 0.002 0.000 0.240 205 D C 0.153 176.707 176.300 0.423 0.000 1.193 205 D CA 0.324 54.734 54.000 0.683 0.000 0.983 205 D CB -0.201 40.940 40.800 0.569 0.000 1.074 205 D HN 0.477 nan 8.370 nan 0.000 0.496 206 Q N -1.863 118.176 119.800 0.399 0.000 2.702 206 Q HA 0.485 4.826 4.340 0.002 0.000 0.289 206 Q C -3.333 172.844 176.000 0.295 0.000 0.923 206 Q CA -1.892 54.041 55.803 0.216 0.000 0.787 206 Q CB 1.362 30.192 28.738 0.155 0.000 1.476 206 Q HN -0.241 nan 8.270 nan 0.000 0.402 207 P HA 0.244 nan 4.420 nan 0.000 0.271 207 P C -1.322 176.164 177.300 0.309 0.000 1.218 207 P CA 0.149 63.367 63.100 0.197 0.000 0.780 207 P CB 0.242 31.969 31.700 0.044 0.000 0.901 208 F N 1.201 121.264 119.950 0.188 0.000 2.611 208 F HA 0.588 5.116 4.527 0.002 0.000 0.324 208 F C 0.071 175.895 175.800 0.039 0.000 1.061 208 F CA -0.567 57.464 58.000 0.052 0.000 0.954 208 F CB 1.027 40.006 39.000 -0.036 0.000 1.301 208 F HN 0.225 nan 8.300 nan 0.000 0.482 209 F N -0.057 119.930 119.950 0.062 0.000 2.541 209 F HA 0.855 5.383 4.527 0.002 0.000 0.331 209 F C -0.874 174.876 175.800 -0.083 0.000 1.057 209 F CA -1.445 56.523 58.000 -0.054 0.000 0.975 209 F CB 1.037 39.969 39.000 -0.113 0.000 1.246 209 F HN 0.237 nan 8.300 nan 0.000 0.484 210 M N 2.268 121.930 119.600 0.104 0.000 2.409 210 M HA 0.589 5.070 4.480 0.002 0.000 0.329 210 M C -1.348 175.009 176.300 0.096 0.000 1.180 210 M CA -0.517 54.809 55.300 0.042 0.000 1.053 210 M CB 1.935 34.658 32.600 0.205 0.000 1.586 210 M HN 0.557 nan 8.290 nan 0.000 0.461 211 I N 2.555 123.069 120.570 -0.093 0.000 2.619 211 I HA 0.484 4.656 4.170 0.002 0.000 0.292 211 I C -1.213 174.952 176.117 0.079 0.000 1.100 211 I CA -0.199 60.981 61.300 -0.201 0.000 1.043 211 I CB 1.973 39.355 38.000 -1.030 0.000 1.239 211 I HN 0.535 nan 8.210 nan 0.000 0.420 212 L N 6.820 128.124 121.223 0.134 0.000 2.362 212 L HA 0.669 5.010 4.340 0.002 0.000 0.275 212 L C -0.789 176.072 176.870 -0.014 0.000 0.998 212 L CA -0.479 54.440 54.840 0.131 0.000 0.820 212 L CB 1.646 43.709 42.059 0.005 0.000 1.270 212 L HN 0.787 nan 8.230 nan 0.000 0.415 213 N N 1.943 120.662 118.700 0.032 0.000 2.823 213 N HA 0.483 5.224 4.740 0.002 0.000 0.251 213 N C -1.822 173.681 175.510 -0.012 0.000 1.392 213 N CA -0.602 52.401 53.050 -0.079 0.000 0.864 213 N CB 2.479 40.857 38.487 -0.181 0.000 1.481 213 N HN 0.184 nan 8.380 nan 0.000 0.508 214 V N 0.290 120.227 119.914 0.038 0.000 2.380 214 V HA 0.633 4.755 4.120 0.002 0.000 0.286 214 V C 0.298 176.454 176.094 0.104 0.000 1.015 214 V CA -0.724 61.609 62.300 0.056 0.000 0.834 214 V CB 0.577 32.433 31.823 0.056 0.000 1.009 214 V HN 0.947 nan 8.190 nan 0.000 0.428 215 A N 4.655 127.476 122.820 0.002 0.000 2.322 215 A HA 0.798 5.119 4.320 0.002 0.000 0.269 215 A C -0.352 177.246 177.584 0.025 0.000 1.094 215 A CA -0.392 51.619 52.037 -0.043 0.000 0.807 215 A CB 1.074 19.955 19.000 -0.199 0.000 1.047 215 A HN 0.709 nan 8.150 nan 0.000 0.487 216 V N 1.854 121.747 119.914 -0.035 0.000 2.376 216 V HA 0.660 4.782 4.120 0.002 0.000 0.287 216 V C 0.654 176.708 176.094 -0.067 0.000 1.015 216 V CA 0.596 62.844 62.300 -0.086 0.000 0.834 216 V CB 0.156 31.818 31.823 -0.269 0.000 1.001 216 V HN 2.081 nan 8.190 nan 0.000 0.428 217 G N 3.375 112.126 108.800 -0.083 0.000 2.781 217 G HA2 0.461 4.422 3.960 0.002 0.000 0.683 217 G HA3 0.461 4.422 3.960 0.002 0.000 0.683 217 G C -0.021 174.790 174.900 -0.148 0.000 1.390 217 G CA -0.119 44.839 45.100 -0.237 0.000 0.850 217 G HN 2.156 nan 8.290 nan 0.000 0.557 218 G N -0.746 107.716 108.800 -0.564 0.000 2.350 218 G HA2 0.559 4.520 3.960 0.002 0.000 0.305 218 G HA3 0.559 4.520 3.960 0.002 0.000 0.305 218 G C 0.103 174.831 174.900 -0.286 0.000 1.479 218 G CA 0.703 45.743 45.100 -0.101 0.000 0.949 218 G HN 0.820 nan 8.290 nan 0.000 0.651 219 D N -0.736 119.670 120.400 0.011 0.000 2.104 219 D HA -0.087 4.554 4.640 0.002 0.000 0.194 219 D C 1.804 178.076 176.300 -0.047 0.000 0.994 219 D CA 1.918 55.939 54.000 0.034 0.000 0.830 219 D CB 0.009 40.871 40.800 0.104 0.000 0.959 219 D HN 0.403 nan 8.370 nan 0.000 0.452 220 W N 2.461 123.531 121.300 -0.382 0.000 2.413 220 W HA -0.030 4.631 4.660 0.002 0.000 0.315 220 W C -1.046 175.137 176.519 -0.560 0.000 1.186 220 W CA 1.010 58.056 57.345 -0.497 0.000 1.326 220 W CB -1.524 27.547 29.460 -0.648 0.000 1.153 220 W HN 0.014 nan 8.180 nan 0.000 0.489 221 P HA 0.110 nan 4.420 nan 0.000 0.229 221 P C 0.839 177.812 177.300 -0.546 0.000 1.160 221 P CA 2.032 64.604 63.100 -0.880 0.000 0.777 221 P CB -0.068 31.123 31.700 -0.849 0.000 0.814 222 G N -0.086 108.397 108.800 -0.528 0.000 2.698 222 G HA2 -0.218 3.743 3.960 0.002 0.000 0.233 222 G HA3 -0.218 3.743 3.960 0.002 0.000 0.233 222 G C -1.209 173.258 174.900 -0.723 0.000 1.352 222 G CA -0.500 44.316 45.100 -0.473 0.000 0.879 222 G HN 0.194 nan 8.290 nan 0.000 0.567 223 Y N 0.116 120.388 120.300 -0.048 0.000 2.509 223 Y HA 0.597 5.148 4.550 0.002 0.000 0.341 223 Y C -1.759 174.135 175.900 -0.010 0.000 1.038 223 Y CA -1.811 56.276 58.100 -0.022 0.000 1.089 223 Y CB 1.704 40.172 38.460 0.014 0.000 1.241 223 Y HN 0.452 nan 8.280 nan 0.000 0.468 224 P HA 0.025 nan 4.420 nan 0.000 0.267 224 P C -0.965 176.434 177.300 0.164 0.000 1.200 224 P CA 0.291 63.479 63.100 0.148 0.000 0.772 224 P CB 0.623 32.495 31.700 0.287 0.000 0.855 225 D N -0.092 120.377 120.400 0.115 0.000 2.904 225 D HA 0.250 4.891 4.640 0.002 0.000 0.290 225 D C 1.380 177.732 176.300 0.086 0.000 1.180 225 D CA -0.562 53.495 54.000 0.096 0.000 1.065 225 D CB -0.485 40.350 40.800 0.057 0.000 1.386 225 D HN 0.283 nan 8.370 nan 0.000 0.599 226 G N -0.946 107.888 108.800 0.058 0.000 2.498 226 G HA2 -0.131 3.830 3.960 0.002 0.000 0.219 226 G HA3 -0.131 3.830 3.960 0.002 0.000 0.219 226 G C 1.147 176.060 174.900 0.022 0.000 1.119 226 G CA 1.238 46.365 45.100 0.045 0.000 0.766 226 G HN 0.570 nan 8.290 nan 0.000 0.552 227 S N -0.423 115.279 115.700 0.003 0.000 2.593 227 S HA 0.156 4.628 4.470 0.002 0.000 0.217 227 S C 0.657 175.222 174.600 -0.058 0.000 0.966 227 S CA 0.020 58.204 58.200 -0.027 0.000 0.914 227 S CB 0.067 63.245 63.200 -0.036 0.000 0.776 227 S HN 0.051 nan 8.310 nan 0.000 0.523 228 T N 2.932 117.455 114.554 -0.051 0.000 2.767 228 T HA 0.405 4.756 4.350 0.002 0.000 0.284 228 T C -0.700 173.899 174.700 -0.169 0.000 0.973 228 T CA -0.480 61.524 62.100 -0.161 0.000 0.996 228 T CB 1.350 70.129 68.868 -0.147 0.000 0.927 228 T HN 0.339 nan 8.240 nan 0.000 0.456 229 Q N 2.570 122.202 119.800 -0.281 0.000 2.357 229 Q HA 0.429 4.770 4.340 0.002 0.000 0.266 229 Q C -1.075 174.760 176.000 -0.274 0.000 1.021 229 Q CA -0.431 55.274 55.803 -0.163 0.000 0.784 229 Q CB 1.249 29.931 28.738 -0.093 0.000 1.243 229 Q HN 0.574 nan 8.270 nan 0.000 0.465 230 F N 3.090 123.069 119.950 0.048 0.000 2.397 230 F HA 0.452 4.980 4.527 0.001 0.000 0.331 230 F C -1.338 174.486 175.800 0.041 0.000 1.090 230 F CA -1.818 56.217 58.000 0.059 0.000 1.065 230 F CB 0.516 39.581 39.000 0.109 0.000 1.184 230 F HN 0.401 nan 8.300 nan 0.000 0.499 231 P HA 0.248 nan 4.420 nan 0.000 0.276 231 P C -1.474 175.881 177.300 0.092 0.000 1.244 231 P CA -0.566 62.678 63.100 0.241 0.000 0.801 231 P CB 1.012 32.806 31.700 0.157 0.000 1.006 232 Q N 0.910 120.762 119.800 0.086 0.000 2.353 232 Q HA 0.362 4.703 4.340 0.002 0.000 0.268 232 Q C -0.638 175.370 176.000 0.014 0.000 1.045 232 Q CA -0.353 55.441 55.803 -0.015 0.000 0.811 232 Q CB 2.649 31.323 28.738 -0.107 0.000 1.305 232 Q HN 0.484 nan 8.270 nan 0.000 0.447 233 E N 1.983 122.174 120.200 -0.015 0.000 2.183 233 E HA 0.432 4.783 4.350 0.002 0.000 0.271 233 E C -0.699 175.874 176.600 -0.046 0.000 0.919 233 E CA -0.494 55.893 56.400 -0.022 0.000 0.781 233 E CB 2.348 32.033 29.700 -0.025 0.000 1.140 233 E HN 0.367 nan 8.360 nan 0.000 0.402 234 M N 3.541 123.110 119.600 -0.051 0.000 2.129 234 M HA 0.323 4.805 4.480 0.002 0.000 0.348 234 M C -0.931 175.310 176.300 -0.098 0.000 1.116 234 M CA -0.313 54.943 55.300 -0.072 0.000 1.022 234 M CB 0.543 33.109 32.600 -0.056 0.000 1.599 234 M HN 0.331 nan 8.290 nan 0.000 0.449 235 R N 3.637 124.065 120.500 -0.120 0.000 2.393 235 R HA 0.662 5.004 4.340 0.002 0.000 0.310 235 R C -1.386 174.929 176.300 0.024 0.000 0.968 235 R CA -0.809 55.253 56.100 -0.062 0.000 0.867 235 R CB 1.834 32.117 30.300 -0.029 0.000 1.124 235 R HN 0.506 nan 8.270 nan 0.000 0.450 236 V N 2.529 122.448 119.914 0.008 0.000 2.407 236 V HA 0.049 4.170 4.120 0.002 0.000 0.291 236 V C 0.253 176.421 176.094 0.123 0.000 1.018 236 V CA -0.515 61.804 62.300 0.031 0.000 0.842 236 V CB 1.475 33.197 31.823 -0.168 0.000 0.996 236 V HN 0.765 nan 8.190 nan 0.000 0.426 237 D N 3.276 123.763 120.400 0.144 0.000 2.162 237 D HA 0.009 4.650 4.640 0.002 0.000 0.203 237 D C 0.030 176.508 176.300 0.296 0.000 0.967 237 D CA 1.526 55.550 54.000 0.039 0.000 0.840 237 D CB 0.333 40.921 40.800 -0.353 0.000 0.972 237 D HN 0.670 nan 8.370 nan 0.000 0.482 238 Y N -3.537 116.940 120.300 0.295 0.000 2.662 238 Y HA 0.513 5.064 4.550 0.002 0.000 0.334 238 Y C -1.553 174.456 175.900 0.182 0.000 1.185 238 Y CA -1.544 56.656 58.100 0.166 0.000 1.074 238 Y CB 0.750 39.205 38.460 -0.009 0.000 1.330 238 Y HN -0.310 nan 8.280 nan 0.000 0.458 239 V N 2.656 122.754 119.914 0.306 0.000 2.540 239 V HA 0.715 4.836 4.120 0.002 0.000 0.302 239 V C -0.476 175.761 176.094 0.237 0.000 1.035 239 V CA -0.905 61.606 62.300 0.352 0.000 0.873 239 V CB 1.698 33.859 31.823 0.563 0.000 0.992 239 V HN 0.810 nan 8.190 nan 0.000 0.428 240 R N 2.754 123.464 120.500 0.349 0.000 2.628 240 R HA 0.807 5.148 4.340 0.002 0.000 0.288 240 R C -1.700 174.766 176.300 0.277 0.000 0.980 240 R CA -0.708 55.482 56.100 0.150 0.000 0.891 240 R CB 2.691 33.015 30.300 0.040 0.000 1.188 240 R HN 0.508 nan 8.270 nan 0.000 0.450 241 V N 3.814 123.837 119.914 0.183 0.000 2.444 241 V HA 0.405 4.527 4.120 0.002 0.000 0.294 241 V C -1.156 174.925 176.094 -0.022 0.000 1.022 241 V CA -0.796 61.638 62.300 0.224 0.000 0.850 241 V CB 1.303 33.317 31.823 0.318 0.000 0.992 241 V HN 0.611 nan 8.190 nan 0.000 0.426 242 Y N 2.544 122.940 120.300 0.160 0.000 2.387 242 Y HA 0.613 5.164 4.550 0.002 0.000 0.336 242 Y C 0.556 176.507 175.900 0.086 0.000 1.067 242 Y CA -0.502 57.660 58.100 0.104 0.000 1.114 242 Y CB 1.811 40.322 38.460 0.086 0.000 1.208 242 Y HN 0.603 nan 8.280 nan 0.000 0.458 243 E N 0.000 120.324 120.200 0.207 0.000 2.725 243 E HA 0.000 4.351 4.350 0.002 0.000 0.291 243 E CA 0.000 56.478 56.400 0.130 0.000 0.976 243 E CB 0.000 29.745 29.700 0.076 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440