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 3ggw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 0.934 121.478 120.570 -0.044 0.000 2.441 2 I HA 0.239 4.410 4.170 0.002 0.000 0.287 2 I C 0.173 176.302 176.117 0.020 0.000 1.049 2 I CA -0.739 60.518 61.300 -0.071 0.000 1.381 2 I CB 1.092 38.912 38.000 -0.300 0.000 1.409 2 I HN 0.018 nan 8.210 nan 0.000 0.523 3 V N 7.425 127.354 119.914 0.025 0.000 2.432 3 V HA 0.298 4.419 4.120 0.002 0.000 0.275 3 V C 0.330 176.470 176.094 0.077 0.000 1.043 3 V CA -0.454 61.879 62.300 0.054 0.000 0.925 3 V CB 1.200 33.049 31.823 0.043 0.000 0.985 3 V HN 0.565 nan 8.190 nan 0.000 0.466 4 M N 4.000 123.662 119.600 0.104 0.000 2.149 4 M HA 0.396 4.877 4.480 0.002 0.000 0.342 4 M C -0.183 176.189 176.300 0.120 0.000 1.068 4 M CA -0.112 55.263 55.300 0.125 0.000 0.991 4 M CB 1.253 33.932 32.600 0.132 0.000 1.596 4 M HN 0.528 nan 8.290 nan 0.000 0.439 5 T N 4.396 119.019 114.554 0.115 0.000 2.770 5 T HA 0.574 4.925 4.350 0.002 0.000 0.283 5 T C -0.157 174.614 174.700 0.120 0.000 0.988 5 T CA -0.593 61.568 62.100 0.101 0.000 0.957 5 T CB 1.326 70.238 68.868 0.074 0.000 0.930 5 T HN 0.513 nan 8.240 nan 0.000 0.443 6 Q N 1.299 121.169 119.800 0.115 0.000 2.372 6 Q HA 0.681 5.022 4.340 0.002 0.000 0.273 6 Q C -0.735 175.310 176.000 0.075 0.000 1.078 6 Q CA -1.100 54.776 55.803 0.121 0.000 0.806 6 Q CB 2.512 31.337 28.738 0.144 0.000 1.332 6 Q HN 0.780 nan 8.270 nan 0.000 0.435 7 A N 1.050 123.914 122.820 0.073 0.000 2.462 7 A HA 0.434 4.755 4.320 0.002 0.000 0.243 7 A C 1.024 178.590 177.584 -0.029 0.000 1.076 7 A CA 0.526 52.591 52.037 0.047 0.000 0.773 7 A CB 0.359 19.405 19.000 0.077 0.000 1.010 7 A HN 0.947 nan 8.150 nan 0.000 0.493 8 A N 2.082 124.837 122.820 -0.109 0.000 1.972 8 A HA 0.288 4.609 4.320 0.002 0.000 0.219 8 A C 0.374 177.496 177.584 -0.770 0.000 1.169 8 A CA 1.097 52.866 52.037 -0.446 0.000 0.635 8 A CB -0.331 18.350 19.000 -0.533 0.000 0.810 8 A HN 0.717 nan 8.150 nan 0.000 0.446 9 F N -1.849 118.129 119.950 0.047 0.000 2.629 9 F HA 0.548 5.076 4.527 0.002 0.000 0.316 9 F C 0.374 176.202 175.800 0.047 0.000 1.081 9 F CA -0.481 57.548 58.000 0.048 0.000 0.954 9 F CB 1.798 40.821 39.000 0.038 0.000 1.337 9 F HN -0.016 nan 8.300 nan 0.000 0.474 10 S N -0.692 115.165 115.700 0.261 0.000 2.677 10 S HA 0.493 4.964 4.470 0.002 0.000 0.304 10 S C -0.963 173.717 174.600 0.132 0.000 1.108 10 S CA -1.244 57.045 58.200 0.147 0.000 0.944 10 S CB 1.378 64.630 63.200 0.088 0.000 1.127 10 S HN 0.599 nan 8.310 nan 0.000 0.511 11 N N 2.060 120.809 118.700 0.083 0.000 2.458 11 N HA 0.170 4.911 4.740 0.002 0.000 0.258 11 N C -2.536 173.019 175.510 0.074 0.000 1.219 11 N CA -0.740 52.349 53.050 0.066 0.000 0.902 11 N CB 0.114 38.627 38.487 0.042 0.000 1.076 11 N HN 0.384 nan 8.380 nan 0.000 0.455 12 P HA -0.048 nan 4.420 nan 0.000 0.267 12 P C -0.682 176.658 177.300 0.066 0.000 1.200 12 P CA 0.031 63.196 63.100 0.109 0.000 0.772 12 P CB 0.696 32.493 31.700 0.162 0.000 0.855 13 V N 3.520 123.463 119.914 0.049 0.000 2.495 13 V HA 0.297 4.418 4.120 0.002 0.000 0.298 13 V C -0.202 175.887 176.094 -0.007 0.000 1.031 13 V CA -0.319 61.986 62.300 0.009 0.000 0.871 13 V CB 1.715 33.530 31.823 -0.014 0.000 0.988 13 V HN 0.511 nan 8.190 nan 0.000 0.432 14 T N 7.725 122.268 114.554 -0.020 0.000 2.919 14 T HA 0.345 4.696 4.350 0.002 0.000 0.302 14 T C 0.211 174.883 174.700 -0.046 0.000 1.031 14 T CA -0.048 62.030 62.100 -0.038 0.000 1.127 14 T CB 0.381 69.231 68.868 -0.031 0.000 0.952 14 T HN 0.579 nan 8.240 nan 0.000 0.540 15 L N 2.554 123.744 121.223 -0.055 0.000 2.559 15 L HA 0.216 4.558 4.340 0.002 0.000 0.282 15 L C 1.716 178.555 176.870 -0.051 0.000 1.232 15 L CA 0.716 55.524 54.840 -0.054 0.000 0.885 15 L CB -0.199 41.827 42.059 -0.055 0.000 1.131 15 L HN 1.070 nan 8.230 nan 0.000 0.498 16 G N 1.173 109.939 108.800 -0.057 0.000 2.205 16 G HA2 -0.290 3.672 3.960 0.002 0.000 0.261 16 G HA3 -0.290 3.672 3.960 0.002 0.000 0.261 16 G C 0.306 175.169 174.900 -0.062 0.000 0.980 16 G CA 0.370 45.436 45.100 -0.058 0.000 0.632 16 G HN 0.815 nan 8.290 nan 0.000 0.533 17 T N -2.045 112.471 114.554 -0.062 0.000 2.922 17 T HA 0.723 5.074 4.350 0.002 0.000 0.281 17 T C 0.309 174.960 174.700 -0.082 0.000 1.005 17 T CA 0.434 62.497 62.100 -0.062 0.000 0.982 17 T CB 1.944 70.784 68.868 -0.047 0.000 1.158 17 T HN 0.990 nan 8.240 nan 0.000 0.566 18 S N -0.171 115.481 115.700 -0.080 0.000 2.499 18 S HA 0.622 5.093 4.470 0.002 0.000 0.279 18 S C -0.212 174.329 174.600 -0.098 0.000 1.219 18 S CA -0.658 57.481 58.200 -0.102 0.000 1.062 18 S CB -0.361 62.785 63.200 -0.091 0.000 0.978 18 S HN 1.107 nan 8.310 nan 0.000 0.489 19 A N 3.887 126.628 122.820 -0.133 0.000 2.337 19 A HA 0.749 5.070 4.320 0.002 0.000 0.329 19 A C -0.323 177.165 177.584 -0.160 0.000 1.146 19 A CA -0.633 51.326 52.037 -0.130 0.000 0.800 19 A CB 1.278 20.190 19.000 -0.146 0.000 1.220 19 A HN 0.726 nan 8.150 nan 0.000 0.472 20 S N 1.234 116.859 115.700 -0.125 0.000 2.519 20 S HA 0.624 5.095 4.470 0.002 0.000 0.309 20 S C -0.654 173.873 174.600 -0.121 0.000 1.100 20 S CA -0.219 57.903 58.200 -0.129 0.000 1.059 20 S CB 0.781 63.938 63.200 -0.071 0.000 1.008 20 S HN 0.540 nan 8.310 nan 0.000 0.478 21 I N 2.308 122.765 120.570 -0.188 0.000 2.406 21 I HA 0.392 4.563 4.170 0.002 0.000 0.290 21 I C 0.029 176.167 176.117 0.035 0.000 0.999 21 I CA -0.185 61.043 61.300 -0.121 0.000 1.124 21 I CB 1.962 39.799 38.000 -0.272 0.000 1.289 21 I HN 0.458 nan 8.210 nan 0.000 0.441 22 S N 4.217 120.034 115.700 0.194 0.000 2.621 22 S HA 0.664 5.135 4.470 0.002 0.000 0.302 22 S C -1.094 173.767 174.600 0.435 0.000 1.093 22 S CA -0.531 57.852 58.200 0.306 0.000 1.017 22 S CB 2.086 65.385 63.200 0.165 0.000 1.077 22 S HN 0.745 nan 8.310 nan 0.000 0.517 23 c N 2.566 121.424 118.600 0.430 0.000 3.082 23 c HA 0.790 5.361 4.570 0.002 0.000 0.324 23 c C -1.704 172.533 174.090 0.244 0.000 1.210 23 c CA -0.686 55.848 56.329 0.343 0.000 1.366 23 c CB 0.919 43.587 42.510 0.262 0.000 1.756 23 c HN 1.099 nan 8.230 nan 0.000 0.485 24 R N 2.852 123.446 120.500 0.156 0.000 2.771 24 R HA 0.858 5.199 4.340 0.002 0.000 0.274 24 R C -0.953 175.425 176.300 0.130 0.000 0.987 24 R CA -0.317 55.788 56.100 0.008 0.000 0.908 24 R CB 1.705 31.970 30.300 -0.058 0.000 1.213 24 R HN 0.835 nan 8.270 nan 0.000 0.468 25 S N -0.401 115.365 115.700 0.110 0.000 2.568 25 S HA 0.222 4.693 4.470 0.002 0.000 0.302 25 S C 0.571 175.199 174.600 0.047 0.000 1.082 25 S CA -0.523 57.764 58.200 0.145 0.000 1.009 25 S CB 1.816 65.172 63.200 0.261 0.000 1.069 25 S HN 0.743 nan 8.310 nan 0.000 0.500 26 S N 0.223 115.940 115.700 0.029 0.000 2.603 26 S HA 0.081 4.552 4.470 0.002 0.000 0.220 26 S C 1.025 175.620 174.600 -0.008 0.000 0.967 26 S CA 0.401 58.604 58.200 0.004 0.000 0.920 26 S CB -0.733 62.468 63.200 0.002 0.000 0.773 26 S HN 1.151 nan 8.310 nan 0.000 0.529 27 S N 0.260 115.994 115.700 0.058 0.000 2.560 27 S HA 0.058 4.529 4.470 0.002 0.000 0.281 27 S C 0.831 175.456 174.600 0.042 0.000 1.075 27 S CA 0.218 58.441 58.200 0.039 0.000 1.295 27 S CB -0.343 62.872 63.200 0.024 0.000 1.156 27 S HN 0.490 nan 8.310 nan 0.000 0.627 28 D N 2.106 122.544 120.400 0.063 0.000 2.363 28 D HA 0.277 4.918 4.640 0.002 0.000 0.226 28 D C 1.540 177.857 176.300 0.028 0.000 1.020 28 D CA 0.940 54.972 54.000 0.054 0.000 0.892 28 D CB -0.653 40.196 40.800 0.081 0.000 0.900 28 D HN 0.785 nan 8.370 nan 0.000 0.531 29 G N 0.006 108.822 108.800 0.026 0.000 2.176 29 G HA2 -0.272 3.689 3.960 0.002 0.000 0.253 29 G HA3 -0.272 3.689 3.960 0.002 0.000 0.253 29 G C 0.174 175.046 174.900 -0.047 0.000 0.979 29 G CA 0.235 45.333 45.100 -0.002 0.000 0.641 29 G HN 0.448 nan 8.290 nan 0.000 0.530 30 I N 1.463 121.982 120.570 -0.086 0.000 2.428 30 I HA 0.446 4.617 4.170 0.002 0.000 0.296 30 I C 0.186 176.164 176.117 -0.232 0.000 0.985 30 I CA -0.474 60.644 61.300 -0.303 0.000 1.260 30 I CB 1.803 39.382 38.000 -0.702 0.000 1.389 30 I HN -0.011 nan 8.210 nan 0.000 0.484 31 T N 5.159 119.551 114.554 -0.269 0.000 2.788 31 T HA 0.310 4.661 4.350 0.002 0.000 0.296 31 T C -0.411 174.169 174.700 -0.200 0.000 1.009 31 T CA -0.238 61.809 62.100 -0.089 0.000 0.949 31 T CB 0.088 68.953 68.868 -0.005 0.000 0.946 31 T HN 0.204 nan 8.240 nan 0.000 0.453 32 Y N 3.774 124.063 120.300 -0.018 0.000 2.830 32 Y HA 0.316 4.867 4.550 0.002 0.000 0.371 32 Y C 0.292 176.262 175.900 0.116 0.000 1.246 32 Y CA -0.744 57.418 58.100 0.103 0.000 1.890 32 Y CB 0.024 38.597 38.460 0.188 0.000 1.995 32 Y HN 0.335 nan 8.280 nan 0.000 0.430 33 L N 2.198 123.358 121.223 -0.105 0.000 2.322 33 L HA 0.528 4.869 4.340 0.002 0.000 0.281 33 L C -1.726 174.934 176.870 -0.350 0.000 1.014 33 L CA -0.795 53.868 54.840 -0.296 0.000 0.815 33 L CB 0.994 42.573 42.059 -0.799 0.000 1.247 33 L HN 0.209 nan 8.230 nan 0.000 0.421 34 Y N 2.922 123.035 120.300 -0.313 0.000 2.499 34 Y HA 0.478 5.029 4.550 0.002 0.000 0.347 34 Y C -0.936 174.735 175.900 -0.380 0.000 0.987 34 Y CA -0.671 57.287 58.100 -0.237 0.000 1.044 34 Y CB 1.771 40.163 38.460 -0.113 0.000 1.245 34 Y HN 0.541 nan 8.280 nan 0.000 0.461 35 W N 1.991 123.234 121.300 -0.096 0.000 2.702 35 W HA 0.658 5.319 4.660 0.002 0.000 0.331 35 W C -1.488 174.854 176.519 -0.295 0.000 1.049 35 W CA -0.723 56.593 57.345 -0.048 0.000 1.230 35 W CB 1.279 30.747 29.460 0.012 0.000 1.408 35 W HN 0.334 nan 8.180 nan 0.000 0.492 36 Y N 2.641 123.192 120.300 0.418 0.000 2.536 36 Y HA 0.636 5.187 4.550 0.002 0.000 0.347 36 Y C -0.591 175.366 175.900 0.095 0.000 1.000 36 Y CA -1.414 56.799 58.100 0.189 0.000 1.051 36 Y CB 1.684 40.240 38.460 0.160 0.000 1.259 36 Y HN 0.160 nan 8.280 nan 0.000 0.468 37 L N 2.650 123.803 121.223 -0.117 0.000 2.333 37 L HA 0.521 4.862 4.340 0.002 0.000 0.280 37 L C -0.994 175.702 176.870 -0.289 0.000 1.004 37 L CA -0.613 53.972 54.840 -0.425 0.000 0.820 37 L CB 1.815 43.449 42.059 -0.709 0.000 1.247 37 L HN 0.731 nan 8.230 nan 0.000 0.416 38 Q N 4.369 124.092 119.800 -0.127 0.000 2.357 38 Q HA 0.385 4.727 4.340 0.002 0.000 0.266 38 Q C -0.998 174.980 176.000 -0.037 0.000 1.021 38 Q CA -0.577 55.226 55.803 -0.001 0.000 0.784 38 Q CB 1.064 29.889 28.738 0.145 0.000 1.243 38 Q HN 0.633 nan 8.270 nan 0.000 0.465 39 K N 3.735 124.142 120.400 0.012 0.000 2.154 39 K HA 0.362 4.683 4.320 0.002 0.000 0.264 39 K C -2.405 174.213 176.600 0.030 0.000 1.008 39 K CA -1.843 54.456 56.287 0.021 0.000 0.937 39 K CB 0.628 33.165 32.500 0.061 0.000 1.002 39 K HN 0.416 nan 8.250 nan 0.000 0.469 40 P HA -0.065 nan 4.420 nan 0.000 0.262 40 P C 0.357 177.673 177.300 0.027 0.000 1.182 40 P CA 0.900 64.020 63.100 0.034 0.000 0.761 40 P CB 0.396 32.118 31.700 0.036 0.000 0.795 41 G N 1.511 110.325 108.800 0.025 0.000 2.159 41 G HA2 -0.220 3.741 3.960 0.002 0.000 0.256 41 G HA3 -0.220 3.741 3.960 0.002 0.000 0.256 41 G C 0.008 174.915 174.900 0.011 0.000 0.977 41 G CA -0.193 44.916 45.100 0.016 0.000 0.652 41 G HN 0.587 nan 8.290 nan 0.000 0.531 42 Q N -0.299 119.511 119.800 0.018 0.000 2.552 42 Q HA 0.670 5.011 4.340 0.002 0.000 0.289 42 Q C 0.303 176.311 176.000 0.013 0.000 1.097 42 Q CA -0.224 55.591 55.803 0.020 0.000 0.812 42 Q CB 1.828 30.591 28.738 0.042 0.000 1.460 42 Q HN 0.616 nan 8.270 nan 0.000 0.452 43 S N 0.020 115.727 115.700 0.012 0.000 2.669 43 S HA 0.527 4.998 4.470 0.002 0.000 0.270 43 S C -2.446 172.166 174.600 0.020 0.000 1.225 43 S CA -1.088 57.104 58.200 -0.014 0.000 0.991 43 S CB 0.450 63.633 63.200 -0.029 0.000 0.987 43 S HN 0.245 nan 8.310 nan 0.000 0.552 44 P HA 0.235 nan 4.420 nan 0.000 0.269 44 P C -0.722 176.659 177.300 0.134 0.000 1.215 44 P CA -0.003 63.093 63.100 -0.008 0.000 0.780 44 P CB 0.170 31.751 31.700 -0.197 0.000 0.898 45 H N 0.660 119.824 119.070 0.157 0.000 2.806 45 H HA 0.433 4.990 4.556 0.002 0.000 0.367 45 H C -1.222 174.255 175.328 0.247 0.000 1.136 45 H CA -1.315 54.837 56.048 0.174 0.000 1.178 45 H CB 0.901 30.701 29.762 0.063 0.000 1.718 45 H HN 0.221 nan 8.280 nan 0.000 0.540 46 L N 3.040 124.444 121.223 0.301 0.000 2.410 46 L HA 0.097 4.438 4.340 0.002 0.000 0.273 46 L C 0.009 176.870 176.870 -0.015 0.000 1.144 46 L CA 0.136 54.982 54.840 0.010 0.000 0.863 46 L CB 0.108 42.204 42.059 0.062 0.000 1.140 46 L HN 0.776 nan 8.230 nan 0.000 0.463 47 L N 5.046 126.196 121.223 -0.122 0.000 2.433 47 L HA 0.313 4.655 4.340 0.002 0.000 0.200 47 L C -0.052 176.799 176.870 -0.031 0.000 1.059 47 L CA 0.036 54.814 54.840 -0.104 0.000 0.835 47 L CB 0.193 42.142 42.059 -0.184 0.000 1.076 47 L HN 0.451 nan 8.230 nan 0.000 0.481 48 I N -0.442 120.134 120.570 0.010 0.000 2.647 48 I HA 0.285 4.457 4.170 0.002 0.000 0.295 48 I C -1.095 175.008 176.117 -0.023 0.000 1.078 48 I CA -0.663 60.645 61.300 0.013 0.000 1.048 48 I CB 1.884 39.962 38.000 0.129 0.000 1.239 48 I HN 0.002 nan 8.210 nan 0.000 0.421 49 Y N 1.517 121.663 120.300 -0.258 0.000 2.570 49 Y HA 0.559 5.110 4.550 0.002 0.000 0.345 49 Y C 0.245 175.819 175.900 -0.543 0.000 1.014 49 Y CA -1.287 56.443 58.100 -0.618 0.000 1.063 49 Y CB 0.730 38.865 38.460 -0.542 0.000 1.272 49 Y HN 0.696 nan 8.280 nan 0.000 0.477 50 H N 2.950 121.568 119.070 -0.755 0.000 2.677 50 H HA -0.238 4.319 4.556 0.002 0.000 0.321 50 H C 0.535 175.608 175.328 -0.424 0.000 1.171 50 H CA 0.468 56.180 56.048 -0.560 0.000 1.139 50 H CB -0.674 28.857 29.762 -0.385 0.000 1.515 50 H HN 0.881 nan 8.280 nan 0.000 0.423 51 L N -0.737 120.326 121.223 -0.266 0.000 3.015 51 L HA -0.390 3.951 4.340 0.002 0.000 0.389 51 L C 1.508 178.348 176.870 -0.051 0.000 0.737 51 L CA 2.868 57.629 54.840 -0.131 0.000 3.213 51 L CB -1.582 40.434 42.059 -0.071 0.000 0.600 51 L HN 0.630 nan 8.230 nan 0.000 0.774 52 S N -2.321 113.296 115.700 -0.139 0.000 2.820 52 S HA 0.379 4.850 4.470 0.002 0.000 0.265 52 S C 0.269 174.745 174.600 -0.207 0.000 1.043 52 S CA -0.120 58.016 58.200 -0.108 0.000 1.245 52 S CB -0.146 63.014 63.200 -0.067 0.000 1.187 52 S HN 0.484 nan 8.310 nan 0.000 0.673 53 N N 2.096 120.540 118.700 -0.426 0.000 2.472 53 N HA 0.399 5.140 4.740 0.002 0.000 0.277 53 N C -1.231 173.975 175.510 -0.506 0.000 1.081 53 N CA -0.300 52.388 53.050 -0.604 0.000 0.973 53 N CB 1.294 39.091 38.487 -1.150 0.000 1.105 53 N HN 0.186 nan 8.380 nan 0.000 0.470 54 L N 1.967 123.065 121.223 -0.209 0.000 2.367 54 L HA 0.236 4.577 4.340 0.002 0.000 0.275 54 L C 0.963 177.891 176.870 0.098 0.000 1.129 54 L CA -0.050 54.766 54.840 -0.041 0.000 0.839 54 L CB 0.544 42.609 42.059 0.010 0.000 1.133 54 L HN 0.525 nan 8.230 nan 0.000 0.453 55 A N 2.605 125.515 122.820 0.150 0.000 2.406 55 A HA 0.328 4.649 4.320 0.002 0.000 0.243 55 A C 0.549 178.196 177.584 0.106 0.000 1.082 55 A CA -0.231 51.917 52.037 0.185 0.000 0.786 55 A CB 0.175 19.252 19.000 0.128 0.000 1.029 55 A HN 0.661 nan 8.150 nan 0.000 0.495 56 S N 0.015 115.765 115.700 0.083 0.000 2.546 56 S HA 0.386 4.857 4.470 0.002 0.000 0.290 56 S C 1.516 176.142 174.600 0.043 0.000 1.290 56 S CA 1.219 59.452 58.200 0.054 0.000 1.069 56 S CB -0.298 62.921 63.200 0.033 0.000 0.846 56 S HN 2.432 nan 8.310 nan 0.000 0.495 57 G N 2.923 111.748 108.800 0.042 0.000 2.234 57 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 57 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 57 G C 0.191 175.120 174.900 0.049 0.000 0.987 57 G CA 0.118 45.240 45.100 0.036 0.000 0.625 57 G HN 1.017 nan 8.290 nan 0.000 0.532 58 V N 3.203 123.149 119.914 0.053 0.000 2.529 58 V HA 0.345 4.466 4.120 0.002 0.000 0.292 58 V C -1.029 175.150 176.094 0.141 0.000 1.028 58 V CA -0.801 61.536 62.300 0.061 0.000 1.074 58 V CB 0.866 32.688 31.823 -0.002 0.000 0.958 58 V HN 0.231 nan 8.190 nan 0.000 0.481 59 P HA 0.090 nan 4.420 nan 0.000 0.269 59 P C 0.296 177.738 177.300 0.238 0.000 1.209 59 P CA -0.258 62.983 63.100 0.234 0.000 0.776 59 P CB 0.411 32.269 31.700 0.263 0.000 0.876 60 D N 2.068 122.535 120.400 0.112 0.000 2.354 60 D HA -0.189 4.452 4.640 0.002 0.000 0.216 60 D C 1.145 177.449 176.300 0.007 0.000 0.970 60 D CA 1.053 55.090 54.000 0.060 0.000 0.905 60 D CB -0.474 40.340 40.800 0.025 0.000 0.903 60 D HN 0.363 nan 8.370 nan 0.000 0.508 61 R N -0.492 119.982 120.500 -0.044 0.000 2.159 61 R HA -0.021 4.320 4.340 0.002 0.000 0.237 61 R C 0.160 176.249 176.300 -0.352 0.000 1.131 61 R CA 0.480 56.439 56.100 -0.234 0.000 0.982 61 R CB -0.475 29.609 30.300 -0.360 0.000 0.868 61 R HN 0.228 nan 8.270 nan 0.000 0.453 62 F N 1.081 121.002 119.950 -0.049 0.000 2.404 62 F HA 0.202 4.730 4.527 0.002 0.000 0.345 62 F C 0.723 176.469 175.800 -0.090 0.000 1.110 62 F CA -0.443 57.507 58.000 -0.082 0.000 1.130 62 F CB 1.444 40.411 39.000 -0.055 0.000 1.129 62 F HN -0.070 nan 8.300 nan 0.000 0.500 63 S N 1.111 116.829 115.700 0.031 0.000 2.638 63 S HA 0.836 5.307 4.470 0.002 0.000 0.274 63 S C -0.968 173.599 174.600 -0.056 0.000 1.157 63 S CA -0.870 57.324 58.200 -0.011 0.000 0.826 63 S CB 1.944 65.126 63.200 -0.031 0.000 1.139 63 S HN 0.610 nan 8.310 nan 0.000 0.474 64 S N -0.125 115.559 115.700 -0.027 0.000 2.533 64 S HA 0.820 5.291 4.470 0.002 0.000 0.271 64 S C -1.058 173.583 174.600 0.069 0.000 1.143 64 S CA -0.271 57.936 58.200 0.012 0.000 0.891 64 S CB 1.632 64.874 63.200 0.069 0.000 1.105 64 S HN 1.086 nan 8.310 nan 0.000 0.468 65 S N 1.479 117.253 115.700 0.124 0.000 2.819 65 S HA 1.028 5.499 4.470 0.002 0.000 0.299 65 S C -0.347 174.393 174.600 0.232 0.000 1.192 65 S CA 0.168 58.448 58.200 0.134 0.000 0.847 65 S CB 1.263 64.506 63.200 0.071 0.000 1.224 65 S HN 1.877 nan 8.310 nan 0.000 0.537 66 G N 0.670 109.591 108.800 0.200 0.000 2.320 66 G HA2 0.411 4.372 3.960 0.002 0.000 0.297 66 G HA3 0.411 4.372 3.960 0.002 0.000 0.297 66 G C -0.480 174.513 174.900 0.155 0.000 1.344 66 G CA 0.193 45.432 45.100 0.232 0.000 0.851 66 G HN 1.282 nan 8.290 nan 0.000 0.567 67 S N -1.117 114.620 115.700 0.063 0.000 2.495 67 S HA 0.641 5.112 4.470 0.002 0.000 0.273 67 S C 1.854 176.529 174.600 0.125 0.000 1.156 67 S CA 0.719 58.940 58.200 0.036 0.000 1.032 67 S CB 0.804 63.975 63.200 -0.047 0.000 1.160 67 S HN 1.961 nan 8.310 nan 0.000 0.489 68 G N -0.281 108.570 108.800 0.085 0.000 2.572 68 G HA2 0.117 4.078 3.960 0.002 0.000 0.216 68 G HA3 0.117 4.078 3.960 0.002 0.000 0.216 68 G C 1.120 176.120 174.900 0.167 0.000 1.133 68 G CA 1.025 46.227 45.100 0.170 0.000 0.791 68 G HN 0.951 nan 8.290 nan 0.000 0.538 69 T N -4.334 110.118 114.554 -0.170 0.000 2.986 69 T HA 0.241 4.593 4.350 0.002 0.000 0.264 69 T C -0.148 173.987 174.700 -0.942 0.000 0.964 69 T CA -0.207 61.676 62.100 -0.362 0.000 0.895 69 T CB 0.948 69.722 68.868 -0.157 0.000 1.163 69 T HN -0.039 nan 8.240 nan 0.000 0.517 70 D N 0.944 120.676 120.400 -1.114 0.000 2.696 70 D HA 0.556 5.197 4.640 0.002 0.000 0.251 70 D C -1.505 174.339 176.300 -0.760 0.000 1.188 70 D CA -0.270 53.233 54.000 -0.827 0.000 0.876 70 D CB 1.898 42.508 40.800 -0.316 0.000 1.334 70 D HN 0.239 nan 8.370 nan 0.000 0.540 71 F N -0.071 119.959 119.950 0.134 0.000 2.588 71 F HA 0.550 5.078 4.527 0.002 0.000 0.314 71 F C 0.314 176.311 175.800 0.328 0.000 1.069 71 F CA -0.762 57.370 58.000 0.220 0.000 0.931 71 F CB 2.208 41.344 39.000 0.226 0.000 1.260 71 F HN -0.120 nan 8.300 nan 0.000 0.465 72 T N 2.871 117.720 114.554 0.492 0.000 3.011 72 T HA 0.459 4.810 4.350 0.002 0.000 0.303 72 T C -1.454 173.280 174.700 0.057 0.000 0.997 72 T CA -0.404 61.854 62.100 0.264 0.000 1.007 72 T CB 1.553 70.486 68.868 0.108 0.000 1.017 72 T HN 0.542 nan 8.240 nan 0.000 0.443 73 L N 3.475 124.481 121.223 -0.361 0.000 2.292 73 L HA 0.654 4.995 4.340 0.002 0.000 0.284 73 L C 0.116 176.742 176.870 -0.407 0.000 1.065 73 L CA -0.271 54.148 54.840 -0.703 0.000 0.806 73 L CB 0.685 41.801 42.059 -1.570 0.000 1.175 73 L HN 0.560 nan 8.230 nan 0.000 0.431 74 R N 5.674 126.008 120.500 -0.275 0.000 2.445 74 R HA 0.596 4.937 4.340 0.002 0.000 0.308 74 R C -1.371 174.779 176.300 -0.250 0.000 0.961 74 R CA -0.633 55.336 56.100 -0.219 0.000 0.862 74 R CB 0.987 31.201 30.300 -0.144 0.000 1.144 74 R HN 0.772 nan 8.270 nan 0.000 0.447 75 I N 4.381 124.767 120.570 -0.306 0.000 2.371 75 I HA 0.095 4.266 4.170 0.002 0.000 0.282 75 I C 1.282 177.212 176.117 -0.311 0.000 1.031 75 I CA -0.357 60.681 61.300 -0.436 0.000 1.180 75 I CB 1.902 39.615 38.000 -0.478 0.000 1.336 75 I HN 0.763 nan 8.210 nan 0.000 0.467 76 S N 5.410 120.941 115.700 -0.282 0.000 2.406 76 S HA 0.057 4.528 4.470 0.002 0.000 0.228 76 S C 1.071 175.576 174.600 -0.157 0.000 1.020 76 S CA 0.444 58.535 58.200 -0.182 0.000 0.965 76 S CB 0.041 63.154 63.200 -0.145 0.000 0.798 76 S HN 0.648 nan 8.310 nan 0.000 0.488 77 R N 1.222 121.613 120.500 -0.183 0.000 2.547 77 R HA 0.489 4.830 4.340 0.002 0.000 0.280 77 R C -1.521 174.689 176.300 -0.151 0.000 1.630 77 R CA -0.306 55.712 56.100 -0.137 0.000 1.470 77 R CB 1.699 31.933 30.300 -0.110 0.000 1.178 77 R HN 0.108 nan 8.270 nan 0.000 0.591 78 V N 2.373 122.204 119.914 -0.138 0.000 2.763 78 V HA -0.012 4.109 4.120 0.002 0.000 0.306 78 V C 0.680 176.729 176.094 -0.076 0.000 1.059 78 V CA 0.513 62.739 62.300 -0.122 0.000 1.138 78 V CB 0.819 32.586 31.823 -0.093 0.000 0.940 78 V HN 0.601 nan 8.190 nan 0.000 0.489 79 E N 2.381 122.551 120.200 -0.052 0.000 2.249 79 E HA 0.590 4.941 4.350 0.002 0.000 0.263 79 E C 0.859 177.461 176.600 0.003 0.000 0.950 79 E CA -0.338 56.049 56.400 -0.021 0.000 0.827 79 E CB 1.665 31.361 29.700 -0.006 0.000 1.220 79 E HN 0.626 nan 8.360 nan 0.000 0.411 80 A N 1.385 124.203 122.820 -0.003 0.000 1.972 80 A HA -0.219 4.102 4.320 0.002 0.000 0.219 80 A C 1.832 179.431 177.584 0.025 0.000 1.169 80 A CA 1.806 53.841 52.037 -0.003 0.000 0.635 80 A CB -0.665 18.322 19.000 -0.022 0.000 0.810 80 A HN 0.764 nan 8.150 nan 0.000 0.446 81 E N -0.346 119.878 120.200 0.041 0.000 2.478 81 E HA -0.161 4.190 4.350 0.002 0.000 0.198 81 E C 0.104 176.775 176.600 0.117 0.000 1.046 81 E CA 1.000 57.440 56.400 0.065 0.000 0.870 81 E CB -0.284 29.454 29.700 0.064 0.000 0.818 81 E HN 0.485 nan 8.360 nan 0.000 0.527 82 D N 1.783 122.271 120.400 0.146 0.000 2.355 82 D HA -0.018 4.623 4.640 0.002 0.000 0.218 82 D C 0.915 177.373 176.300 0.263 0.000 1.004 82 D CA 0.453 54.608 54.000 0.259 0.000 0.880 82 D CB 0.240 41.193 40.800 0.255 0.000 0.911 82 D HN 0.215 nan 8.370 nan 0.000 0.528 83 V N -1.066 118.944 119.914 0.159 0.000 2.788 83 V HA 0.540 4.662 4.120 0.002 0.000 0.307 83 V C 0.748 176.904 176.094 0.103 0.000 1.069 83 V CA 0.241 62.628 62.300 0.146 0.000 1.173 83 V CB 0.564 32.436 31.823 0.081 0.000 0.925 83 V HN 0.252 nan 8.190 nan 0.000 0.492 84 G N 3.399 112.254 108.800 0.092 0.000 2.343 84 G HA2 0.377 4.338 3.960 0.002 0.000 0.289 84 G HA3 0.377 4.338 3.960 0.002 0.000 0.289 84 G C -1.481 173.371 174.900 -0.079 0.000 1.295 84 G CA -0.686 44.387 45.100 -0.044 0.000 0.869 84 G HN 0.926 nan 8.290 nan 0.000 0.522 85 I N 0.369 120.818 120.570 -0.202 0.000 2.404 85 I HA 0.458 4.629 4.170 0.002 0.000 0.293 85 I C -1.112 174.754 176.117 -0.418 0.000 0.992 85 I CA -0.770 60.383 61.300 -0.245 0.000 1.149 85 I CB 1.818 39.651 38.000 -0.279 0.000 1.315 85 I HN 0.403 nan 8.210 nan 0.000 0.446 86 Y N 5.399 125.587 120.300 -0.187 0.000 2.331 86 Y HA 0.470 5.021 4.550 0.002 0.000 0.338 86 Y C -0.743 175.171 175.900 0.024 0.000 0.976 86 Y CA -0.505 57.607 58.100 0.020 0.000 1.137 86 Y CB 1.092 39.594 38.460 0.072 0.000 1.172 86 Y HN 0.332 nan 8.280 nan 0.000 0.478 87 Y N 2.065 122.642 120.300 0.461 0.000 2.377 87 Y HA 0.509 5.060 4.550 0.002 0.000 0.339 87 Y C 0.251 176.386 175.900 0.391 0.000 1.011 87 Y CA -1.370 56.964 58.100 0.391 0.000 1.093 87 Y CB 1.212 39.837 38.460 0.274 0.000 1.201 87 Y HN 0.709 nan 8.280 nan 0.000 0.455 88 c N 0.940 119.678 118.600 0.230 0.000 2.364 88 c HA 1.012 5.583 4.570 0.002 0.000 0.356 88 c C 0.075 174.191 174.090 0.043 0.000 1.201 88 c CA -0.695 55.490 56.329 -0.240 0.000 2.227 88 c CB 0.215 42.269 42.510 -0.760 0.000 2.387 88 c HN 1.014 nan 8.230 nan 0.000 0.546 89 A N 1.561 124.350 122.820 -0.053 0.000 2.572 89 A HA 0.818 5.139 4.320 0.002 0.000 0.295 89 A C -0.610 176.902 177.584 -0.120 0.000 1.072 89 A CA -0.529 51.411 52.037 -0.162 0.000 0.691 89 A CB 1.033 19.899 19.000 -0.223 0.000 1.291 89 A HN 1.271 nan 8.150 nan 0.000 0.404 90 H N 0.283 119.251 119.070 -0.169 0.000 2.615 90 H HA 0.573 5.130 4.556 0.002 0.000 0.346 90 H C -1.041 174.243 175.328 -0.074 0.000 1.200 90 H CA -0.642 55.374 56.048 -0.052 0.000 1.264 90 H CB 1.902 31.632 29.762 -0.053 0.000 1.699 90 H HN 0.681 nan 8.280 nan 0.000 0.567 91 N N 1.526 120.356 118.700 0.218 0.000 2.664 91 N HA 0.147 4.888 4.740 0.002 0.000 0.287 91 N C 0.007 175.593 175.510 0.126 0.000 1.869 91 N CA -0.077 53.030 53.050 0.094 0.000 0.832 91 N CB 0.748 39.272 38.487 0.060 0.000 1.293 91 N HN 0.469 nan 8.380 nan 0.000 0.498 92 V N -1.919 118.130 119.914 0.225 0.000 3.604 92 V HA 0.408 4.529 4.120 0.002 0.000 0.277 92 V C 0.127 176.208 176.094 -0.022 0.000 1.399 92 V CA 0.263 62.562 62.300 -0.002 0.000 1.034 92 V CB -0.101 31.706 31.823 -0.026 0.000 0.824 92 V HN 0.464 nan 8.190 nan 0.000 0.439 93 E N 0.096 120.338 120.200 0.071 0.000 2.435 93 E HA 0.546 4.897 4.350 0.002 0.000 0.277 93 E C -1.713 174.937 176.600 0.083 0.000 1.106 93 E CA -1.119 55.300 56.400 0.030 0.000 0.868 93 E CB 1.267 30.957 29.700 -0.016 0.000 1.454 93 E HN 0.169 nan 8.360 nan 0.000 0.452 94 L N 1.116 122.356 121.223 0.029 0.000 2.325 94 L HA 0.584 4.925 4.340 0.002 0.000 0.278 94 L C -2.042 174.843 176.870 0.025 0.000 1.023 94 L CA -2.089 52.763 54.840 0.019 0.000 0.811 94 L CB 1.291 43.344 42.059 -0.010 0.000 1.249 94 L HN 0.531 nan 8.230 nan 0.000 0.431 95 P HA 0.209 nan 4.420 nan 0.000 0.275 95 P C -0.978 176.327 177.300 0.007 0.000 1.228 95 P CA -0.549 62.558 63.100 0.012 0.000 0.786 95 P CB 0.641 32.349 31.700 0.014 0.000 0.927 96 R N 1.005 121.439 120.500 -0.110 0.000 2.537 96 R HA 0.355 4.696 4.340 0.002 0.000 0.280 96 R C 0.592 176.683 176.300 -0.349 0.000 1.058 96 R CA 0.216 56.104 56.100 -0.355 0.000 1.057 96 R CB -0.014 30.069 30.300 -0.363 0.000 0.973 96 R HN 0.604 nan 8.270 nan 0.000 0.438 97 T N -0.505 113.715 114.554 -0.557 0.000 2.896 97 T HA 0.666 5.017 4.350 0.002 0.000 0.297 97 T C -0.635 173.713 174.700 -0.585 0.000 1.108 97 T CA -0.812 61.109 62.100 -0.298 0.000 1.004 97 T CB 1.237 70.136 68.868 0.052 0.000 1.159 97 T HN 0.316 nan 8.240 nan 0.000 0.499 98 F N -0.237 119.694 119.950 -0.032 0.000 2.593 98 F HA 0.731 5.259 4.527 0.002 0.000 0.320 98 F C 1.020 176.868 175.800 0.081 0.000 1.060 98 F CA -0.779 57.216 58.000 -0.008 0.000 0.940 98 F CB 2.036 40.980 39.000 -0.093 0.000 1.268 98 F HN 1.030 nan 8.300 nan 0.000 0.475 99 G N -0.159 108.838 108.800 0.329 0.000 2.562 99 G HA2 0.408 4.369 3.960 0.002 0.000 0.275 99 G HA3 0.408 4.369 3.960 0.002 0.000 0.275 99 G C 0.853 175.966 174.900 0.354 0.000 1.196 99 G CA -0.260 45.003 45.100 0.272 0.000 0.908 99 G HN 0.940 nan 8.290 nan 0.000 0.524 100 G N -1.372 107.564 108.800 0.227 0.000 2.744 100 G HA2 0.469 4.430 3.960 0.002 0.000 0.211 100 G HA3 0.469 4.430 3.960 0.002 0.000 0.211 100 G C 0.957 175.951 174.900 0.156 0.000 1.143 100 G CA 0.894 46.112 45.100 0.196 0.000 0.788 100 G HN 1.960 nan 8.290 nan 0.000 0.534 101 G N -1.337 107.472 108.800 0.015 0.000 2.895 101 G HA2 0.097 4.058 3.960 0.002 0.000 0.686 101 G HA3 0.097 4.058 3.960 0.002 0.000 0.686 101 G C -0.507 174.245 174.900 -0.248 0.000 1.108 101 G CA -0.373 44.431 45.100 -0.493 0.000 0.761 101 G HN 0.546 nan 8.290 nan 0.000 0.611 102 T N 2.924 117.387 114.554 -0.152 0.000 2.786 102 T HA 0.508 4.859 4.350 0.002 0.000 0.283 102 T C 0.402 175.092 174.700 -0.017 0.000 0.992 102 T CA -0.565 61.495 62.100 -0.066 0.000 0.954 102 T CB 1.632 70.538 68.868 0.063 0.000 0.934 102 T HN 0.678 nan 8.240 nan 0.000 0.440 103 K N 3.138 123.492 120.400 -0.077 0.000 2.297 103 K HA 0.361 4.682 4.320 0.002 0.000 0.286 103 K C -0.497 176.221 176.600 0.197 0.000 1.053 103 K CA -0.765 55.562 56.287 0.068 0.000 0.940 103 K CB 0.529 33.072 32.500 0.072 0.000 1.019 103 K HN 0.358 nan 8.250 nan 0.000 0.475 104 L N 4.204 125.578 121.223 0.253 0.000 2.313 104 L HA 0.177 4.518 4.340 0.002 0.000 0.282 104 L C -0.393 176.606 176.870 0.214 0.000 1.092 104 L CA 0.531 55.504 54.840 0.221 0.000 0.831 104 L CB 0.871 43.088 42.059 0.263 0.000 1.159 104 L HN 0.643 nan 8.230 nan 0.000 0.442 105 E N 5.429 125.752 120.200 0.205 0.000 2.133 105 E HA 0.295 4.646 4.350 0.002 0.000 0.274 105 E C -0.933 175.766 176.600 0.166 0.000 0.930 105 E CA -0.878 55.655 56.400 0.222 0.000 0.770 105 E CB 1.010 30.870 29.700 0.266 0.000 1.104 105 E HN 0.493 nan 8.360 nan 0.000 0.403 106 I N 4.041 124.691 120.570 0.133 0.000 2.441 106 I HA 0.117 4.288 4.170 0.002 0.000 0.287 106 I C 0.477 176.622 176.117 0.047 0.000 1.049 106 I CA -0.003 61.329 61.300 0.053 0.000 1.381 106 I CB 0.833 38.824 38.000 -0.015 0.000 1.409 106 I HN 0.478 nan 8.210 nan 0.000 0.523 107 K N 7.711 128.106 120.400 -0.008 0.000 2.227 107 K HA 0.488 4.809 4.320 0.002 0.000 0.280 107 K C -0.284 176.143 176.600 -0.288 0.000 1.041 107 K CA -0.525 55.714 56.287 -0.081 0.000 0.905 107 K CB 1.092 33.616 32.500 0.040 0.000 1.068 107 K HN 0.777 nan 8.250 nan 0.000 0.470 108 R N 1.836 121.931 120.500 -0.676 0.000 2.885 108 R HA 0.641 4.982 4.340 0.002 0.000 0.260 108 R C -1.198 174.892 176.300 -0.350 0.000 1.107 108 R CA -1.109 54.704 56.100 -0.478 0.000 0.978 108 R CB 0.710 30.724 30.300 -0.476 0.000 1.227 108 R HN 0.423 nan 8.270 nan 0.000 0.473 109 A N 1.297 124.029 122.820 -0.147 0.000 2.450 109 A HA 0.193 4.514 4.320 0.002 0.000 0.255 109 A C -0.664 176.986 177.584 0.110 0.000 1.096 109 A CA -0.324 51.712 52.037 -0.001 0.000 0.778 109 A CB -0.231 18.775 19.000 0.011 0.000 1.031 109 A HN 0.660 nan 8.150 nan 0.000 0.494 110 D N 0.844 121.379 120.400 0.226 0.000 2.548 110 D HA 0.350 4.991 4.640 0.002 0.000 0.231 110 D C 0.210 176.676 176.300 0.277 0.000 1.142 110 D CA 1.807 56.013 54.000 0.343 0.000 0.866 110 D CB 0.516 41.473 40.800 0.262 0.000 1.190 110 D HN 0.776 nan 8.370 nan 0.000 0.469 111 A N 1.083 124.114 122.820 0.352 0.000 2.408 111 A HA 0.681 5.002 4.320 0.002 0.000 0.295 111 A C -0.371 177.341 177.584 0.213 0.000 1.040 111 A CA -0.628 51.551 52.037 0.238 0.000 0.707 111 A CB 1.463 20.579 19.000 0.193 0.000 1.235 111 A HN 0.570 nan 8.150 nan 0.000 0.418 112 A N 3.616 126.519 122.820 0.139 0.000 2.351 112 A HA 0.748 5.069 4.320 0.002 0.000 0.257 112 A C -2.210 175.369 177.584 -0.008 0.000 1.087 112 A CA -1.276 50.783 52.037 0.037 0.000 0.798 112 A CB -0.309 18.736 19.000 0.076 0.000 1.033 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.189 nan 4.420 nan 0.000 0.274 113 P C -0.525 176.796 177.300 0.035 0.000 1.231 113 P CA 0.034 63.147 63.100 0.022 0.000 0.790 113 P CB 0.556 32.177 31.700 -0.132 0.000 0.951 114 T N 1.833 116.435 114.554 0.079 0.000 2.728 114 T HA 0.270 4.621 4.350 0.002 0.000 0.296 114 T C 0.184 174.930 174.700 0.077 0.000 0.940 114 T CA -0.265 61.874 62.100 0.064 0.000 1.013 114 T CB 0.137 69.047 68.868 0.071 0.000 0.912 114 T HN 0.088 nan 8.240 nan 0.000 0.484 115 V N 3.931 123.867 119.914 0.036 0.000 2.394 115 V HA 0.547 4.668 4.120 0.002 0.000 0.282 115 V C 0.115 176.221 176.094 0.021 0.000 1.031 115 V CA -0.559 61.754 62.300 0.021 0.000 0.881 115 V CB 1.528 33.324 31.823 -0.045 0.000 0.982 115 V HN 0.937 nan 8.190 nan 0.000 0.451 116 S N 5.226 120.960 115.700 0.056 0.000 2.547 116 S HA 0.685 5.156 4.470 0.002 0.000 0.281 116 S C -0.682 173.825 174.600 -0.154 0.000 1.118 116 S CA -0.425 57.753 58.200 -0.036 0.000 0.947 116 S CB 1.975 65.261 63.200 0.144 0.000 1.053 116 S HN 0.665 nan 8.310 nan 0.000 0.482 117 I N 2.635 122.991 120.570 -0.357 0.000 2.530 117 I HA 0.673 4.844 4.170 0.002 0.000 0.297 117 I C -1.915 173.863 176.117 -0.564 0.000 1.011 117 I CA -1.125 60.043 61.300 -0.220 0.000 1.107 117 I CB 1.131 39.153 38.000 0.037 0.000 1.285 117 I HN 0.598 nan 8.210 nan 0.000 0.436 118 F N 7.295 127.212 119.950 -0.055 0.000 2.557 118 F HA 0.502 5.029 4.527 0.001 0.000 0.316 118 F C -2.245 173.332 175.800 -0.371 0.000 1.141 118 F CA -1.876 56.000 58.000 -0.207 0.000 0.922 118 F CB 1.654 40.550 39.000 -0.175 0.000 1.194 118 F HN 0.245 nan 8.300 nan 0.000 0.443 119 P HA 0.238 nan 4.420 nan 0.000 0.274 119 P C -2.712 174.373 177.300 -0.358 0.000 1.256 119 P CA -1.700 60.929 63.100 -0.785 0.000 0.795 119 P CB 0.077 31.134 31.700 -1.072 0.000 1.038 120 P HA -0.009 nan 4.420 nan 0.000 0.264 120 P C 0.323 177.484 177.300 -0.231 0.000 1.183 120 P CA 0.480 63.361 63.100 -0.364 0.000 0.763 120 P CB -0.027 31.304 31.700 -0.615 0.000 0.807 121 S N 1.278 116.882 115.700 -0.160 0.000 2.593 121 S HA 0.077 4.548 4.470 0.002 0.000 0.269 121 S C 1.467 176.018 174.600 -0.083 0.000 1.334 121 S CA 0.139 58.278 58.200 -0.101 0.000 1.015 121 S CB 0.349 63.501 63.200 -0.080 0.000 0.912 121 S HN 0.477 nan 8.310 nan 0.000 0.541 122 S N 1.496 117.167 115.700 -0.049 0.000 2.370 122 S HA -0.207 4.264 4.470 0.002 0.000 0.226 122 S C 1.429 176.011 174.600 -0.030 0.000 1.033 122 S CA 1.345 59.529 58.200 -0.027 0.000 1.011 122 S CB -0.899 62.295 63.200 -0.010 0.000 0.852 122 S HN 0.831 nan 8.310 nan 0.000 0.457 123 E N 1.539 121.718 120.200 -0.035 0.000 2.058 123 E HA -0.197 4.154 4.350 0.002 0.000 0.194 123 E C 2.301 178.876 176.600 -0.040 0.000 0.997 123 E CA 1.492 57.873 56.400 -0.032 0.000 0.801 123 E CB -0.332 29.349 29.700 -0.032 0.000 0.746 123 E HN 0.730 nan 8.360 nan 0.000 0.450 124 Q N 0.339 120.104 119.800 -0.059 0.000 2.079 124 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 124 Q C 2.138 178.100 176.000 -0.064 0.000 0.974 124 Q CA 0.963 56.724 55.803 -0.069 0.000 0.840 124 Q CB -0.039 28.639 28.738 -0.101 0.000 0.898 124 Q HN 0.312 nan 8.270 nan 0.000 0.430 125 L N 0.188 121.372 121.223 -0.066 0.000 2.131 125 L HA -0.177 4.164 4.340 0.002 0.000 0.210 125 L C 2.278 179.141 176.870 -0.012 0.000 1.092 125 L CA 1.464 56.281 54.840 -0.037 0.000 0.759 125 L CB -0.537 41.515 42.059 -0.012 0.000 0.903 125 L HN 0.274 nan 8.230 nan 0.000 0.435 126 T N -1.563 112.983 114.554 -0.014 0.000 2.946 126 T HA -0.141 4.210 4.350 0.002 0.000 0.271 126 T C 1.771 176.466 174.700 -0.008 0.000 1.104 126 T CA 1.454 63.550 62.100 -0.007 0.000 1.114 126 T CB -0.102 68.760 68.868 -0.009 0.000 0.867 126 T HN 0.271 nan 8.240 nan 0.000 0.513 127 S N -0.448 115.243 115.700 -0.016 0.000 2.540 127 S HA 0.437 4.908 4.470 0.002 0.000 0.218 127 S C 1.741 176.333 174.600 -0.013 0.000 0.977 127 S CA 0.217 58.408 58.200 -0.015 0.000 0.918 127 S CB 0.518 63.704 63.200 -0.023 0.000 0.806 127 S HN 0.701 nan 8.310 nan 0.000 0.496 128 G N 1.099 109.894 108.800 -0.009 0.000 2.157 128 G HA2 -0.141 3.820 3.960 0.002 0.000 0.248 128 G HA3 -0.141 3.820 3.960 0.002 0.000 0.248 128 G C 0.209 175.104 174.900 -0.008 0.000 0.979 128 G CA -0.190 44.909 45.100 -0.001 0.000 0.650 128 G HN 0.845 nan 8.290 nan 0.000 0.529 129 G N -1.155 107.627 108.800 -0.030 0.000 2.600 129 G HA2 0.914 4.875 3.960 0.002 0.000 0.303 129 G HA3 0.914 4.875 3.960 0.002 0.000 0.303 129 G C -0.508 174.333 174.900 -0.098 0.000 1.253 129 G CA -0.125 44.945 45.100 -0.049 0.000 0.974 129 G HN 1.695 nan 8.290 nan 0.000 0.483 130 A N 0.381 123.118 122.820 -0.138 0.000 2.530 130 A HA 0.677 4.998 4.320 0.002 0.000 0.279 130 A C -0.413 177.003 177.584 -0.279 0.000 1.109 130 A CA -0.442 51.425 52.037 -0.284 0.000 0.763 130 A CB 1.084 19.856 19.000 -0.380 0.000 1.257 130 A HN 0.734 nan 8.150 nan 0.000 0.424 131 S N 1.224 116.763 115.700 -0.269 0.000 2.433 131 S HA 0.558 5.029 4.470 0.002 0.000 0.310 131 S C -0.020 174.430 174.600 -0.250 0.000 1.097 131 S CA -0.488 57.576 58.200 -0.226 0.000 1.103 131 S CB 1.286 64.392 63.200 -0.156 0.000 0.992 131 S HN 0.659 nan 8.310 nan 0.000 0.469 132 V N 3.932 123.692 119.914 -0.258 0.000 2.427 132 V HA 0.532 4.653 4.120 0.002 0.000 0.286 132 V C -0.156 175.912 176.094 -0.044 0.000 1.034 132 V CA -0.668 61.539 62.300 -0.154 0.000 0.893 132 V CB 1.330 33.047 31.823 -0.177 0.000 0.982 132 V HN 0.629 nan 8.190 nan 0.000 0.452 133 V N 3.697 123.687 119.914 0.127 0.000 2.604 133 V HA 0.516 4.637 4.120 0.002 0.000 0.305 133 V C -0.414 175.773 176.094 0.156 0.000 1.043 133 V CA -0.458 61.885 62.300 0.071 0.000 0.888 133 V CB 1.897 33.608 31.823 -0.187 0.000 0.995 133 V HN 1.045 nan 8.190 nan 0.000 0.429 134 c N 6.228 124.872 118.600 0.075 0.000 2.397 134 c HA 0.755 5.326 4.570 0.002 0.000 0.325 134 c C -1.015 172.998 174.090 -0.128 0.000 1.201 134 c CA -0.636 55.665 56.329 -0.047 0.000 1.377 134 c CB 0.089 42.512 42.510 -0.145 0.000 2.038 134 c HN 0.667 nan 8.230 nan 0.000 0.457 135 F N 5.983 126.030 119.950 0.162 0.000 2.420 135 F HA 0.642 5.169 4.527 0.001 0.000 0.342 135 F C -0.015 175.814 175.800 0.049 0.000 1.113 135 F CA -1.023 57.043 58.000 0.110 0.000 1.059 135 F CB 1.252 40.346 39.000 0.156 0.000 1.128 135 F HN 0.242 nan 8.300 nan 0.000 0.475 136 L N 4.762 126.115 121.223 0.218 0.000 2.313 136 L HA 0.394 4.735 4.340 0.002 0.000 0.273 136 L C -0.514 176.550 176.870 0.323 0.000 1.028 136 L CA -0.623 54.301 54.840 0.139 0.000 0.871 136 L CB 0.108 42.131 42.059 -0.060 0.000 1.242 136 L HN 0.425 nan 8.230 nan 0.000 0.434 137 N N 2.141 121.002 118.700 0.269 0.000 2.405 137 N HA 0.363 5.104 4.740 0.002 0.000 0.299 137 N C -0.213 175.409 175.510 0.188 0.000 1.075 137 N CA -0.692 52.477 53.050 0.198 0.000 0.884 137 N CB 1.107 39.652 38.487 0.097 0.000 1.194 137 N HN 0.370 nan 8.380 nan 0.000 0.491 138 N N -0.111 118.610 118.700 0.035 0.000 2.708 138 N HA -0.206 4.535 4.740 0.002 0.000 0.255 138 N C -1.371 174.183 175.510 0.072 0.000 1.046 138 N CA 0.593 53.635 53.050 -0.012 0.000 0.715 138 N CB -1.534 36.963 38.487 0.015 0.000 0.895 138 N HN 0.469 nan 8.380 nan 0.000 0.545 139 F N -1.956 118.035 119.950 0.067 0.000 2.556 139 F HA 0.835 5.363 4.527 0.001 0.000 0.327 139 F C -0.325 175.632 175.800 0.261 0.000 1.059 139 F CA -1.430 56.582 58.000 0.021 0.000 0.953 139 F CB 1.243 40.069 39.000 -0.290 0.000 1.227 139 F HN 0.009 nan 8.300 nan 0.000 0.478 140 Y N 2.654 123.188 120.300 0.390 0.000 2.441 140 Y HA 0.528 5.078 4.550 0.002 0.000 0.334 140 Y C -2.901 173.315 175.900 0.527 0.000 1.061 140 Y CA -2.405 55.954 58.100 0.431 0.000 1.032 140 Y CB 2.509 41.119 38.460 0.249 0.000 1.266 140 Y HN 0.514 nan 8.280 nan 0.000 0.441 141 P HA 0.142 nan 4.420 nan 0.000 0.289 141 P C -0.127 177.168 177.300 -0.008 0.000 1.299 141 P CA -0.177 62.494 63.100 -0.715 0.000 0.766 141 P CB 1.382 32.785 31.700 -0.495 0.000 1.226 142 K N -0.683 119.518 120.400 -0.331 0.000 2.211 142 K HA -0.049 4.272 4.320 0.002 0.000 0.203 142 K C 0.229 176.969 176.600 0.234 0.000 1.050 142 K CA 0.791 56.918 56.287 -0.266 0.000 0.945 142 K CB -0.197 31.701 32.500 -1.002 0.000 0.732 142 K HN 0.390 nan 8.250 nan 0.000 0.451 143 D N 1.077 121.506 120.400 0.049 0.000 2.417 143 D HA 0.123 4.764 4.640 0.002 0.000 0.250 143 D C -0.419 175.982 176.300 0.169 0.000 1.166 143 D CA 0.627 54.662 54.000 0.057 0.000 0.881 143 D CB 0.933 41.692 40.800 -0.068 0.000 1.164 143 D HN 0.192 nan 8.370 nan 0.000 0.467 144 I N 2.028 122.725 120.570 0.212 0.000 2.882 144 I HA 0.160 4.331 4.170 0.002 0.000 0.298 144 I C -1.700 174.486 176.117 0.115 0.000 1.462 144 I CA -0.731 60.625 61.300 0.093 0.000 1.000 144 I CB 2.127 39.996 38.000 -0.218 0.000 1.340 144 I HN 0.124 nan 8.210 nan 0.000 0.462 145 N N 4.440 123.150 118.700 0.016 0.000 2.284 145 N HA 0.538 5.279 4.740 0.002 0.000 0.300 145 N C -1.467 174.012 175.510 -0.052 0.000 1.047 145 N CA -0.306 52.758 53.050 0.022 0.000 0.821 145 N CB 2.949 41.447 38.487 0.018 0.000 1.337 145 N HN 0.303 nan 8.380 nan 0.000 0.482 146 V N 1.390 121.275 119.914 -0.047 0.000 2.667 146 V HA 0.520 4.641 4.120 0.002 0.000 0.308 146 V C -0.617 175.428 176.094 -0.081 0.000 1.048 146 V CA -0.568 61.662 62.300 -0.117 0.000 0.928 146 V CB 1.914 33.643 31.823 -0.157 0.000 1.004 146 V HN 0.586 nan 8.190 nan 0.000 0.444 147 K N 4.545 124.844 120.400 -0.169 0.000 2.422 147 K HA 0.470 4.791 4.320 0.002 0.000 0.251 147 K C -2.080 174.389 176.600 -0.217 0.000 0.933 147 K CA -0.647 55.585 56.287 -0.092 0.000 0.798 147 K CB 1.711 34.175 32.500 -0.060 0.000 1.238 147 K HN 0.700 nan 8.250 nan 0.000 0.428 148 W N 3.459 124.754 121.300 -0.009 0.000 2.429 148 W HA 0.422 5.083 4.660 0.001 0.000 0.314 148 W C -0.436 176.060 176.519 -0.038 0.000 1.062 148 W CA -0.564 56.777 57.345 -0.006 0.000 1.211 148 W CB 1.539 31.012 29.460 0.023 0.000 1.305 148 W HN 0.236 nan 8.180 nan 0.000 0.476 149 K N 4.540 125.025 120.400 0.142 0.000 2.345 149 K HA 0.613 4.934 4.320 0.002 0.000 0.255 149 K C -0.926 175.639 176.600 -0.059 0.000 0.934 149 K CA -0.829 55.467 56.287 0.015 0.000 0.801 149 K CB 2.208 34.683 32.500 -0.042 0.000 1.137 149 K HN 0.365 nan 8.250 nan 0.000 0.424 150 I N 2.793 123.258 120.570 -0.176 0.000 2.382 150 I HA 0.105 4.276 4.170 0.002 0.000 0.286 150 I C -0.580 175.309 176.117 -0.379 0.000 1.002 150 I CA -0.541 60.511 61.300 -0.414 0.000 1.135 150 I CB 1.508 39.208 38.000 -0.499 0.000 1.288 150 I HN 0.663 nan 8.210 nan 0.000 0.448 151 D N 5.468 125.665 120.400 -0.338 0.000 2.701 151 D HA -0.205 4.436 4.640 0.002 0.000 0.235 151 D C 1.163 177.376 176.300 -0.145 0.000 1.155 151 D CA 1.765 55.646 54.000 -0.198 0.000 0.649 151 D CB -0.901 39.825 40.800 -0.125 0.000 1.050 151 D HN 1.133 nan 8.370 nan 0.000 0.425 152 G N -1.819 106.899 108.800 -0.137 0.000 2.225 152 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 152 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 152 G C 0.443 175.292 174.900 -0.086 0.000 0.988 152 G CA 0.427 45.470 45.100 -0.094 0.000 0.625 152 G HN 0.585 nan 8.290 nan 0.000 0.527 153 S N 0.537 116.169 115.700 -0.113 0.000 2.462 153 S HA 0.516 4.987 4.470 0.002 0.000 0.294 153 S C 0.062 174.621 174.600 -0.068 0.000 1.144 153 S CA -0.366 57.780 58.200 -0.090 0.000 1.088 153 S CB 1.920 65.052 63.200 -0.113 0.000 1.009 153 S HN 0.551 nan 8.310 nan 0.000 0.484 154 E N 1.940 122.121 120.200 -0.031 0.000 2.384 154 E HA 0.137 4.488 4.350 0.002 0.000 0.266 154 E C -0.119 176.490 176.600 0.014 0.000 1.012 154 E CA -0.227 56.178 56.400 0.008 0.000 0.901 154 E CB 0.518 30.227 29.700 0.015 0.000 0.967 154 E HN 0.405 nan 8.360 nan 0.000 0.435 155 R N 3.249 123.786 120.500 0.062 0.000 2.393 155 R HA 0.152 4.493 4.340 0.002 0.000 0.315 155 R C 0.229 176.581 176.300 0.087 0.000 0.952 155 R CA -0.202 55.928 56.100 0.050 0.000 0.842 155 R CB 1.050 31.370 30.300 0.033 0.000 1.163 155 R HN 0.632 nan 8.270 nan 0.000 0.450 156 Q N 1.530 121.362 119.800 0.054 0.000 2.423 156 Q HA 0.072 4.413 4.340 0.002 0.000 0.231 156 Q C -0.069 175.951 176.000 0.032 0.000 0.894 156 Q CA -0.029 55.812 55.803 0.063 0.000 0.938 156 Q CB 0.331 29.104 28.738 0.058 0.000 1.079 156 Q HN 0.531 nan 8.270 nan 0.000 0.552 157 N N 0.985 119.693 118.700 0.013 0.000 2.447 157 N HA -0.028 4.713 4.740 0.002 0.000 0.263 157 N C 0.682 176.177 175.510 -0.025 0.000 1.226 157 N CA 1.800 54.850 53.050 0.001 0.000 0.906 157 N CB 0.495 38.984 38.487 0.003 0.000 1.060 157 N HN 0.419 nan 8.380 nan 0.000 0.468 158 G N 1.829 110.614 108.800 -0.025 0.000 2.141 158 G HA2 -0.211 3.750 3.960 0.002 0.000 0.242 158 G HA3 -0.211 3.750 3.960 0.002 0.000 0.242 158 G C -0.322 174.524 174.900 -0.090 0.000 0.982 158 G CA 0.305 45.372 45.100 -0.055 0.000 0.662 158 G HN 0.590 nan 8.290 nan 0.000 0.527 159 V N 1.335 121.214 119.914 -0.057 0.000 2.427 159 V HA 0.737 4.858 4.120 0.002 0.000 0.286 159 V C 0.486 176.601 176.094 0.035 0.000 1.034 159 V CA -0.481 61.794 62.300 -0.042 0.000 0.893 159 V CB 1.688 33.535 31.823 0.039 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.452 160 L N 5.055 126.306 121.223 0.046 0.000 2.409 160 L HA 0.602 4.944 4.340 0.002 0.000 0.272 160 L C -0.679 176.252 176.870 0.102 0.000 0.980 160 L CA -0.566 54.321 54.840 0.078 0.000 0.826 160 L CB 2.259 44.350 42.059 0.055 0.000 1.268 160 L HN 0.557 nan 8.230 nan 0.000 0.407 161 N N 1.311 120.090 118.700 0.131 0.000 2.361 161 N HA 0.457 5.198 4.740 0.002 0.000 0.302 161 N C -1.094 174.508 175.510 0.153 0.000 1.074 161 N CA -0.386 52.720 53.050 0.092 0.000 0.850 161 N CB 2.366 40.898 38.487 0.075 0.000 1.228 161 N HN 0.384 nan 8.380 nan 0.000 0.491 162 S N 1.430 117.174 115.700 0.073 0.000 2.647 162 S HA 0.426 4.897 4.470 0.002 0.000 0.300 162 S C -1.246 173.451 174.600 0.162 0.000 1.129 162 S CA -0.748 57.569 58.200 0.195 0.000 1.029 162 S CB 0.538 63.831 63.200 0.156 0.000 1.007 162 S HN 0.380 nan 8.310 nan 0.000 0.484 163 W N 3.873 125.259 121.300 0.143 0.000 2.365 163 W HA 0.273 4.934 4.660 0.002 0.000 0.316 163 W C 0.955 177.559 176.519 0.142 0.000 1.164 163 W CA -0.651 56.790 57.345 0.160 0.000 1.204 163 W CB 1.596 31.142 29.460 0.143 0.000 1.213 163 W HN 0.717 nan 8.180 nan 0.000 0.539 164 T N -0.563 114.192 114.554 0.335 0.000 2.788 164 T HA 0.098 4.449 4.350 0.002 0.000 0.287 164 T C 0.174 175.057 174.700 0.306 0.000 1.007 164 T CA -0.745 61.498 62.100 0.238 0.000 1.005 164 T CB 1.197 70.139 68.868 0.123 0.000 1.012 164 T HN 0.209 nan 8.240 nan 0.000 0.530 165 D N 0.659 121.180 120.400 0.201 0.000 2.360 165 D HA 0.083 4.724 4.640 0.002 0.000 0.242 165 D C 0.405 176.746 176.300 0.067 0.000 1.184 165 D CA -0.110 54.002 54.000 0.186 0.000 0.930 165 D CB 0.473 41.342 40.800 0.115 0.000 1.161 165 D HN 0.676 nan 8.370 nan 0.000 0.447 166 Q N 1.034 120.815 119.800 -0.032 0.000 2.286 166 Q HA -0.062 4.279 4.340 0.002 0.000 0.290 166 Q C -0.145 175.724 176.000 -0.218 0.000 1.049 166 Q CA 0.140 55.687 55.803 -0.427 0.000 0.923 166 Q CB 0.569 29.099 28.738 -0.346 0.000 1.183 166 Q HN 0.315 nan 8.270 nan 0.000 0.383 167 D N 2.239 122.488 120.400 -0.252 0.000 2.424 167 D HA -0.020 4.621 4.640 0.002 0.000 0.244 167 D C -0.131 176.113 176.300 -0.093 0.000 1.134 167 D CA 0.168 54.087 54.000 -0.134 0.000 0.881 167 D CB 1.164 41.886 40.800 -0.130 0.000 1.191 167 D HN 0.597 nan 8.370 nan 0.000 0.445 168 S N 2.780 118.450 115.700 -0.050 0.000 2.522 168 S HA -0.064 4.408 4.470 0.002 0.000 0.227 168 S C 1.346 175.932 174.600 -0.024 0.000 0.986 168 S CA 0.571 58.757 58.200 -0.022 0.000 0.929 168 S CB 0.309 63.508 63.200 -0.002 0.000 0.769 168 S HN 0.411 nan 8.310 nan 0.000 0.529 169 K N 1.376 121.754 120.400 -0.037 0.000 2.225 169 K HA 0.077 4.398 4.320 0.002 0.000 0.204 169 K C 1.217 177.792 176.600 -0.043 0.000 1.047 169 K CA 1.167 57.434 56.287 -0.033 0.000 0.970 169 K CB 0.131 32.614 32.500 -0.030 0.000 0.939 169 K HN 0.274 nan 8.250 nan 0.000 0.472 170 D N -1.613 118.752 120.400 -0.058 0.000 2.469 170 D HA 0.121 4.762 4.640 0.002 0.000 0.213 170 D C -0.412 175.835 176.300 -0.089 0.000 1.135 170 D CA 0.102 54.065 54.000 -0.062 0.000 0.834 170 D CB 0.479 41.251 40.800 -0.047 0.000 1.009 170 D HN -0.050 nan 8.370 nan 0.000 0.507 171 S N -0.835 114.797 115.700 -0.114 0.000 3.382 171 S HA -0.181 4.290 4.470 0.002 0.000 0.293 171 S C 0.614 175.116 174.600 -0.163 0.000 1.262 171 S CA 1.139 59.250 58.200 -0.150 0.000 0.969 171 S CB -2.640 60.474 63.200 -0.143 0.000 1.136 171 S HN 0.852 nan 8.310 nan 0.000 0.635 172 T N -1.128 113.327 114.554 -0.165 0.000 2.912 172 T HA 0.734 5.085 4.350 0.002 0.000 0.280 172 T C -0.153 174.281 174.700 -0.445 0.000 0.989 172 T CA -0.604 61.411 62.100 -0.141 0.000 0.995 172 T CB 0.915 69.737 68.868 -0.076 0.000 1.077 172 T HN 0.178 nan 8.240 nan 0.000 0.531 173 Y N -0.645 119.462 120.300 -0.322 0.000 2.567 173 Y HA 0.670 5.221 4.550 0.002 0.000 0.333 173 Y C 0.687 176.131 175.900 -0.759 0.000 1.106 173 Y CA -0.841 56.978 58.100 -0.468 0.000 1.157 173 Y CB 2.282 40.471 38.460 -0.453 0.000 1.277 173 Y HN 0.765 nan 8.280 nan 0.000 0.490 174 S N 1.610 117.187 115.700 -0.204 0.000 2.627 174 S HA 0.683 5.154 4.470 0.002 0.000 0.283 174 S C -1.377 173.269 174.600 0.078 0.000 1.127 174 S CA -0.920 57.250 58.200 -0.049 0.000 0.863 174 S CB 2.026 65.221 63.200 -0.010 0.000 1.121 174 S HN 0.606 nan 8.310 nan 0.000 0.479 175 M N 2.467 122.140 119.600 0.122 0.000 2.433 175 M HA 0.461 4.942 4.480 0.002 0.000 0.290 175 M C -1.378 174.924 176.300 0.004 0.000 1.173 175 M CA -0.437 54.749 55.300 -0.190 0.000 0.905 175 M CB 2.039 34.256 32.600 -0.638 0.000 1.692 175 M HN 0.823 nan 8.290 nan 0.000 0.462 176 S N 1.979 117.692 115.700 0.023 0.000 2.537 176 S HA 0.734 5.205 4.470 0.002 0.000 0.301 176 S C -0.767 173.862 174.600 0.049 0.000 1.092 176 S CA -0.656 57.644 58.200 0.166 0.000 1.048 176 S CB 1.945 65.324 63.200 0.298 0.000 1.053 176 S HN 0.644 nan 8.310 nan 0.000 0.501 177 S N 1.254 117.015 115.700 0.101 0.000 2.561 177 S HA 0.680 5.151 4.470 0.002 0.000 0.303 177 S C -1.117 173.652 174.600 0.281 0.000 1.110 177 S CA -0.451 57.871 58.200 0.203 0.000 1.034 177 S CB 1.039 64.408 63.200 0.281 0.000 1.010 177 S HN 0.817 nan 8.310 nan 0.000 0.482 178 T N 5.092 119.737 114.554 0.152 0.000 2.840 178 T HA 0.435 4.786 4.350 0.002 0.000 0.287 178 T C -1.098 173.506 174.700 -0.159 0.000 0.991 178 T CA -0.416 61.690 62.100 0.009 0.000 0.964 178 T CB 1.098 69.960 68.868 -0.009 0.000 0.954 178 T HN 0.526 nan 8.240 nan 0.000 0.438 179 L N 4.227 125.186 121.223 -0.440 0.000 2.265 179 L HA 0.571 4.912 4.340 0.002 0.000 0.289 179 L C -0.275 176.390 176.870 -0.343 0.000 1.033 179 L CA 0.150 54.639 54.840 -0.585 0.000 0.814 179 L CB 0.800 42.135 42.059 -1.206 0.000 1.203 179 L HN 0.578 nan 8.230 nan 0.000 0.423 180 T N 6.618 121.045 114.554 -0.212 0.000 2.758 180 T HA 0.638 4.990 4.350 0.002 0.000 0.285 180 T C -0.174 174.467 174.700 -0.099 0.000 0.981 180 T CA -0.322 61.693 62.100 -0.143 0.000 0.965 180 T CB 0.723 69.534 68.868 -0.096 0.000 0.927 180 T HN 0.445 nan 8.240 nan 0.000 0.448 181 L N 2.184 123.360 121.223 -0.078 0.000 2.309 181 L HA 0.638 4.979 4.340 0.002 0.000 0.261 181 L C 0.912 177.783 176.870 0.002 0.000 1.021 181 L CA -1.349 53.487 54.840 -0.008 0.000 0.823 181 L CB 2.034 44.134 42.059 0.068 0.000 1.366 181 L HN 0.643 nan 8.230 nan 0.000 0.423 182 T N -3.019 111.557 114.554 0.037 0.000 2.899 182 T HA 0.126 4.477 4.350 0.002 0.000 0.295 182 T C 0.884 175.629 174.700 0.075 0.000 1.033 182 T CA -0.524 61.598 62.100 0.038 0.000 1.084 182 T CB 1.499 70.391 68.868 0.041 0.000 0.979 182 T HN 0.719 nan 8.240 nan 0.000 0.532 183 K N 0.856 121.292 120.400 0.060 0.000 2.034 183 K HA -0.246 4.075 4.320 0.002 0.000 0.214 183 K C 1.481 178.165 176.600 0.140 0.000 1.051 183 K CA 2.330 58.680 56.287 0.104 0.000 0.931 183 K CB -0.413 32.126 32.500 0.064 0.000 0.715 183 K HN 0.681 nan 8.250 nan 0.000 0.446 184 D N 0.296 120.749 120.400 0.088 0.000 2.133 184 D HA -0.188 4.453 4.640 0.002 0.000 0.195 184 D C 1.883 178.234 176.300 0.084 0.000 0.997 184 D CA 1.371 55.412 54.000 0.069 0.000 0.840 184 D CB -0.195 40.630 40.800 0.042 0.000 0.947 184 D HN 0.356 nan 8.370 nan 0.000 0.452 185 E N -0.455 119.815 120.200 0.117 0.000 2.072 185 E HA -0.181 4.170 4.350 0.002 0.000 0.191 185 E C 2.010 178.756 176.600 0.243 0.000 0.985 185 E CA 0.690 57.181 56.400 0.153 0.000 0.801 185 E CB -0.467 29.320 29.700 0.146 0.000 0.750 185 E HN 0.360 nan 8.360 nan 0.000 0.452 186 Y N 1.528 121.908 120.300 0.133 0.000 2.128 186 Y HA -0.164 4.387 4.550 0.001 0.000 0.284 186 Y C 1.705 177.728 175.900 0.206 0.000 1.154 186 Y CA 2.260 60.472 58.100 0.186 0.000 1.149 186 Y CB -0.130 38.364 38.460 0.057 0.000 0.976 186 Y HN 0.127 nan 8.280 nan 0.000 0.505 187 E N -0.432 119.790 120.200 0.036 0.000 2.418 187 E HA -0.124 4.227 4.350 0.002 0.000 0.197 187 E C 2.033 178.570 176.600 -0.106 0.000 1.026 187 E CA 0.243 56.598 56.400 -0.075 0.000 0.862 187 E CB -0.067 29.643 29.700 0.017 0.000 0.799 187 E HN 0.466 nan 8.360 nan 0.000 0.518 188 R N -0.134 120.299 120.500 -0.113 0.000 2.307 188 R HA 0.040 4.381 4.340 0.002 0.000 0.199 188 R C -0.009 175.919 176.300 -0.619 0.000 1.000 188 R CA 0.561 56.474 56.100 -0.312 0.000 1.023 188 R CB 0.174 30.283 30.300 -0.318 0.000 0.908 188 R HN 0.199 nan 8.270 nan 0.000 0.473 189 H N -2.478 116.552 119.070 -0.066 0.000 2.895 189 H HA 0.282 4.839 4.556 0.002 0.000 0.373 189 H C -0.180 175.072 175.328 -0.127 0.000 1.174 189 H CA -0.675 55.292 56.048 -0.134 0.000 1.144 189 H CB 1.845 31.473 29.762 -0.224 0.000 1.793 189 H HN -0.084 nan 8.280 nan 0.000 0.551 190 N N -0.294 118.383 118.700 -0.039 0.000 2.445 190 N HA 0.027 4.768 4.740 0.002 0.000 0.204 190 N C -0.305 175.183 175.510 -0.037 0.000 1.098 190 N CA 0.077 53.125 53.050 -0.003 0.000 0.859 190 N CB 0.924 39.404 38.487 -0.013 0.000 1.249 190 N HN 0.197 nan 8.380 nan 0.000 0.462 191 S N 0.434 115.991 115.700 -0.240 0.000 2.474 191 S HA 0.388 4.859 4.470 0.002 0.000 0.321 191 S C -1.499 172.789 174.600 -0.519 0.000 1.080 191 S CA -0.517 57.526 58.200 -0.262 0.000 1.106 191 S CB 0.065 63.163 63.200 -0.170 0.000 0.984 191 S HN 0.106 nan 8.310 nan 0.000 0.464 192 Y N 2.543 122.572 120.300 -0.452 0.000 2.352 192 Y HA 0.497 5.048 4.550 0.002 0.000 0.339 192 Y C 0.707 176.430 175.900 -0.296 0.000 0.992 192 Y CA -0.604 57.246 58.100 -0.416 0.000 1.100 192 Y CB 2.332 40.328 38.460 -0.775 0.000 1.192 192 Y HN 0.426 nan 8.280 nan 0.000 0.458 193 T N 3.036 117.602 114.554 0.020 0.000 2.886 193 T HA 0.435 4.786 4.350 0.002 0.000 0.292 193 T C -1.155 173.448 174.700 -0.162 0.000 1.012 193 T CA -0.690 61.375 62.100 -0.058 0.000 0.982 193 T CB 0.536 69.350 68.868 -0.090 0.000 1.018 193 T HN 0.790 nan 8.240 nan 0.000 0.451 194 c N 2.645 121.025 118.600 -0.367 0.000 2.417 194 c HA 0.847 5.418 4.570 0.002 0.000 0.324 194 c C -0.430 173.420 174.090 -0.400 0.000 1.240 194 c CA -0.777 55.125 56.329 -0.712 0.000 1.632 194 c CB 0.262 42.066 42.510 -1.176 0.000 2.241 194 c HN 0.911 nan 8.230 nan 0.000 0.499 195 E N 1.960 121.942 120.200 -0.364 0.000 2.224 195 E HA 0.622 4.973 4.350 0.002 0.000 0.265 195 E C -0.712 175.762 176.600 -0.210 0.000 0.878 195 E CA -0.374 55.894 56.400 -0.220 0.000 0.759 195 E CB 2.185 31.793 29.700 -0.153 0.000 1.164 195 E HN 0.985 nan 8.360 nan 0.000 0.414 196 A N 2.541 125.260 122.820 -0.168 0.000 2.303 196 A HA 0.583 4.904 4.320 0.002 0.000 0.320 196 A C -0.433 177.091 177.584 -0.099 0.000 1.192 196 A CA -0.532 51.413 52.037 -0.154 0.000 0.821 196 A CB 1.125 20.021 19.000 -0.174 0.000 1.188 196 A HN 0.467 nan 8.150 nan 0.000 0.492 197 T N 3.186 117.694 114.554 -0.076 0.000 2.791 197 T HA 0.473 4.824 4.350 0.002 0.000 0.288 197 T C -0.694 174.009 174.700 0.005 0.000 0.999 197 T CA -0.138 61.942 62.100 -0.033 0.000 0.952 197 T CB 0.252 69.099 68.868 -0.036 0.000 0.938 197 T HN 0.723 nan 8.240 nan 0.000 0.444 198 H N 2.269 121.280 119.070 -0.098 0.000 2.821 198 H HA 0.291 4.848 4.556 0.002 0.000 0.373 198 H C 0.924 176.229 175.328 -0.040 0.000 1.165 198 H CA -0.837 55.154 56.048 -0.095 0.000 1.154 198 H CB 1.899 31.585 29.762 -0.127 0.000 1.765 198 H HN 0.628 nan 8.280 nan 0.000 0.549 199 K N 0.468 120.545 120.400 -0.538 0.000 2.281 199 K HA -0.103 4.218 4.320 0.002 0.000 0.203 199 K C 1.108 177.635 176.600 -0.122 0.000 1.046 199 K CA 1.920 58.036 56.287 -0.285 0.000 0.938 199 K CB -0.230 32.090 32.500 -0.299 0.000 0.737 199 K HN 0.496 nan 8.250 nan 0.000 0.458 200 T N -1.975 112.566 114.554 -0.022 0.000 3.098 200 T HA -0.019 4.332 4.350 0.002 0.000 0.266 200 T C 0.684 175.432 174.700 0.081 0.000 1.145 200 T CA 0.332 62.504 62.100 0.120 0.000 1.092 200 T CB -0.021 69.024 68.868 0.295 0.000 0.908 200 T HN 0.243 nan 8.240 nan 0.000 0.526 201 S N -0.048 115.682 115.700 0.050 0.000 2.543 201 S HA 0.404 4.875 4.470 0.002 0.000 0.274 201 S C 0.833 175.436 174.600 0.006 0.000 1.149 201 S CA -0.074 58.142 58.200 0.027 0.000 0.866 201 S CB 1.279 64.498 63.200 0.032 0.000 1.111 201 S HN 0.314 nan 8.310 nan 0.000 0.457 202 T N 0.634 115.187 114.554 -0.001 0.000 3.035 202 T HA 0.157 4.508 4.350 0.002 0.000 0.268 202 T C 0.650 175.345 174.700 -0.010 0.000 1.109 202 T CA 0.441 62.536 62.100 -0.009 0.000 1.119 202 T CB -0.274 68.589 68.868 -0.009 0.000 0.900 202 T HN 0.396 nan 8.240 nan 0.000 0.503 203 S N 3.975 119.672 115.700 -0.005 0.000 2.452 203 S HA 0.423 4.894 4.470 0.002 0.000 0.284 203 S C -2.293 172.298 174.600 -0.015 0.000 1.171 203 S CA -1.202 56.992 58.200 -0.011 0.000 1.064 203 S CB 0.916 64.112 63.200 -0.007 0.000 0.967 203 S HN 0.369 nan 8.310 nan 0.000 0.484 204 P HA 0.207 nan 4.420 nan 0.000 0.269 204 P C -0.716 176.559 177.300 -0.043 0.000 1.215 204 P CA -0.274 62.802 63.100 -0.039 0.000 0.780 204 P CB 0.465 32.134 31.700 -0.052 0.000 0.898 205 I N 1.800 122.338 120.570 -0.053 0.000 2.325 205 I HA 0.183 4.354 4.170 0.002 0.000 0.291 205 I C 0.153 176.222 176.117 -0.079 0.000 1.019 205 I CA -0.624 60.644 61.300 -0.055 0.000 1.302 205 I CB 1.163 39.132 38.000 -0.051 0.000 1.401 205 I HN -0.003 nan 8.210 nan 0.000 0.485 206 V N 7.165 127.037 119.914 -0.070 0.000 2.459 206 V HA 0.507 4.628 4.120 0.002 0.000 0.295 206 V C -0.073 175.975 176.094 -0.076 0.000 1.029 206 V CA -0.776 61.473 62.300 -0.085 0.000 0.874 206 V CB 1.736 33.517 31.823 -0.069 0.000 0.985 206 V HN 0.544 nan 8.190 nan 0.000 0.438 207 K N 2.600 122.943 120.400 -0.096 0.000 2.427 207 K HA 0.776 5.097 4.320 0.002 0.000 0.252 207 K C -1.038 175.537 176.600 -0.043 0.000 0.931 207 K CA -0.473 55.774 56.287 -0.066 0.000 0.793 207 K CB 2.386 34.839 32.500 -0.079 0.000 1.211 207 K HN 0.688 nan 8.250 nan 0.000 0.426 208 S N 1.425 117.130 115.700 0.009 0.000 2.588 208 S HA 0.781 5.252 4.470 0.002 0.000 0.275 208 S C -1.151 173.539 174.600 0.151 0.000 1.130 208 S CA -0.866 57.348 58.200 0.024 0.000 0.855 208 S CB 1.187 64.372 63.200 -0.024 0.000 1.116 208 S HN 0.524 nan 8.310 nan 0.000 0.472 209 F N -0.383 119.626 119.950 0.099 0.000 2.643 209 F HA 0.682 5.210 4.527 0.002 0.000 0.314 209 F C -1.044 174.852 175.800 0.158 0.000 1.096 209 F CA -0.915 57.146 58.000 0.102 0.000 0.953 209 F CB 1.218 40.272 39.000 0.090 0.000 1.345 209 F HN 0.475 nan 8.300 nan 0.000 0.468 210 N N 1.739 120.633 118.700 0.323 0.000 2.372 210 N HA 0.261 5.002 4.740 0.002 0.000 0.291 210 N C 0.587 176.337 175.510 0.401 0.000 1.024 210 N CA -0.486 52.706 53.050 0.236 0.000 0.873 210 N CB 2.314 40.876 38.487 0.125 0.000 1.206 210 N HN 0.987 nan 8.380 nan 0.000 0.486 211 R N 2.802 123.516 120.500 0.356 0.000 2.105 211 R HA -0.046 4.295 4.340 0.002 0.000 0.239 211 R C 0.420 176.831 176.300 0.184 0.000 1.135 211 R CA 1.469 57.755 56.100 0.309 0.000 0.967 211 R CB 0.106 30.445 30.300 0.067 0.000 0.861 211 R HN 0.543 nan 8.270 nan 0.000 0.442 212 N N 0.674 119.449 118.700 0.125 0.000 2.383 212 N HA -0.041 4.700 4.740 0.002 0.000 0.192 212 N C -0.120 175.439 175.510 0.082 0.000 1.141 212 N CA 0.238 53.338 53.050 0.082 0.000 0.851 212 N CB 0.456 38.972 38.487 0.049 0.000 0.976 212 N HN 0.440 nan 8.380 nan 0.000 0.465 213 E N 0.000 120.264 120.200 0.107 0.000 2.725 213 E HA 0.000 4.351 4.350 0.002 0.000 0.291 213 E CA 0.000 56.451 56.400 0.085 0.000 0.976 213 E CB 0.000 29.759 29.700 0.098 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440