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 3idj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 L N 0.448 121.637 121.223 -0.057 0.000 2.514 2 L HA 0.322 4.663 4.340 0.002 0.000 0.280 2 L C -0.036 176.848 176.870 0.022 0.000 1.223 2 L CA 0.567 55.388 54.840 -0.030 0.000 0.864 2 L CB 0.319 42.367 42.059 -0.019 0.000 1.118 2 L HN 0.665 nan 8.230 nan 0.000 0.494 3 Q N 5.355 125.177 119.800 0.037 0.000 2.365 3 Q HA 0.536 4.877 4.340 0.002 0.000 0.269 3 Q C -1.382 174.655 176.000 0.062 0.000 1.061 3 Q CA -0.718 55.115 55.803 0.050 0.000 0.816 3 Q CB 2.649 31.414 28.738 0.045 0.000 1.325 3 Q HN 0.613 nan 8.270 nan 0.000 0.446 4 L N 2.108 123.369 121.223 0.063 0.000 2.316 4 L HA 0.465 4.806 4.340 0.002 0.000 0.280 4 L C -0.720 176.198 176.870 0.080 0.000 1.006 4 L CA -0.426 54.450 54.840 0.059 0.000 0.836 4 L CB 1.863 43.935 42.059 0.022 0.000 1.221 4 L HN 0.594 nan 8.230 nan 0.000 0.418 5 T N 2.673 117.280 114.554 0.088 0.000 2.758 5 T HA 0.348 4.699 4.350 0.002 0.000 0.285 5 T C -0.229 174.542 174.700 0.118 0.000 0.981 5 T CA -0.504 61.654 62.100 0.096 0.000 0.965 5 T CB 1.442 70.360 68.868 0.084 0.000 0.927 5 T HN 0.461 nan 8.240 nan 0.000 0.448 6 Q N 1.659 121.536 119.800 0.129 0.000 2.230 6 Q HA 0.625 4.967 4.340 0.002 0.000 0.248 6 Q C -0.574 175.510 176.000 0.140 0.000 0.915 6 Q CA -0.542 55.361 55.803 0.167 0.000 0.900 6 Q CB 1.338 30.188 28.738 0.187 0.000 1.229 6 Q HN 0.549 nan 8.270 nan 0.000 0.439 7 S N 2.756 118.547 115.700 0.151 0.000 2.571 7 S HA 0.540 5.011 4.470 0.002 0.000 0.284 7 S C -2.565 172.091 174.600 0.093 0.000 1.128 7 S CA -1.050 57.212 58.200 0.104 0.000 0.970 7 S CB 1.923 65.175 63.200 0.088 0.000 1.039 7 S HN 0.453 nan 8.310 nan 0.000 0.485 8 P HA 0.291 nan 4.420 nan 0.000 0.282 8 P C 0.588 177.926 177.300 0.063 0.000 1.259 8 P CA -0.615 62.519 63.100 0.056 0.000 0.826 8 P CB 1.221 32.944 31.700 0.039 0.000 1.064 9 S N 0.137 115.869 115.700 0.053 0.000 2.402 9 S HA -0.033 4.439 4.470 0.002 0.000 0.229 9 S C 1.041 175.668 174.600 0.044 0.000 1.021 9 S CA 0.737 58.967 58.200 0.050 0.000 0.974 9 S CB -0.512 62.712 63.200 0.039 0.000 0.800 9 S HN 0.574 nan 8.310 nan 0.000 0.484 10 S N -0.245 115.477 115.700 0.037 0.000 2.536 10 S HA 0.742 5.213 4.470 0.002 0.000 0.287 10 S C -1.346 173.286 174.600 0.053 0.000 1.101 10 S CA -0.905 57.319 58.200 0.040 0.000 0.950 10 S CB 1.581 64.782 63.200 0.001 0.000 1.056 10 S HN 0.518 nan 8.310 nan 0.000 0.481 11 L N 3.136 124.410 121.223 0.086 0.000 2.505 11 L HA 0.609 4.950 4.340 0.002 0.000 0.266 11 L C -0.969 175.993 176.870 0.153 0.000 0.954 11 L CA -0.240 54.656 54.840 0.094 0.000 0.852 11 L CB 2.143 44.244 42.059 0.069 0.000 1.282 11 L HN 0.685 nan 8.230 nan 0.000 0.403 12 S N 3.303 119.102 115.700 0.165 0.000 2.525 12 S HA 0.905 5.376 4.470 0.002 0.000 0.278 12 S C -0.219 174.506 174.600 0.209 0.000 1.234 12 S CA -0.203 58.143 58.200 0.243 0.000 1.058 12 S CB 1.567 64.936 63.200 0.282 0.000 0.983 12 S HN 0.793 nan 8.310 nan 0.000 0.495 13 A N 2.310 125.296 122.820 0.277 0.000 2.609 13 A HA 0.840 5.161 4.320 0.002 0.000 0.291 13 A C -0.827 176.967 177.584 0.351 0.000 1.096 13 A CA -0.825 51.361 52.037 0.248 0.000 0.684 13 A CB 1.294 20.402 19.000 0.181 0.000 1.282 13 A HN 0.655 nan 8.150 nan 0.000 0.412 14 S N -0.621 115.224 115.700 0.241 0.000 2.599 14 S HA 0.617 5.088 4.470 0.002 0.000 0.294 14 S C -0.319 174.408 174.600 0.212 0.000 1.094 14 S CA -0.692 57.666 58.200 0.264 0.000 0.931 14 S CB 1.633 64.904 63.200 0.118 0.000 1.093 14 S HN 0.927 nan 8.310 nan 0.000 0.488 15 V N 2.124 122.185 119.914 0.246 0.000 2.644 15 V HA 0.349 4.471 4.120 0.002 0.000 0.305 15 V C 1.510 177.620 176.094 0.027 0.000 1.053 15 V CA 1.868 64.231 62.300 0.106 0.000 1.186 15 V CB -0.164 31.736 31.823 0.129 0.000 0.895 15 V HN 1.373 nan 8.190 nan 0.000 0.490 16 G N 3.588 112.369 108.800 -0.033 0.000 2.232 16 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 16 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 16 G C 0.019 174.885 174.900 -0.057 0.000 0.996 16 G CA 0.038 45.112 45.100 -0.043 0.000 0.626 16 G HN 0.655 nan 8.290 nan 0.000 0.509 17 D N 0.296 120.665 120.400 -0.052 0.000 2.360 17 D HA 0.434 5.075 4.640 0.002 0.000 0.242 17 D C 0.816 177.056 176.300 -0.100 0.000 1.184 17 D CA 0.042 54.008 54.000 -0.057 0.000 0.930 17 D CB 0.702 41.483 40.800 -0.031 0.000 1.161 17 D HN 0.530 nan 8.370 nan 0.000 0.447 18 R N 1.283 121.727 120.500 -0.093 0.000 2.338 18 R HA 0.517 4.858 4.340 0.002 0.000 0.317 18 R C -0.569 175.659 176.300 -0.120 0.000 0.968 18 R CA -0.547 55.480 56.100 -0.121 0.000 0.849 18 R CB 0.315 30.555 30.300 -0.100 0.000 1.128 18 R HN 0.548 nan 8.270 nan 0.000 0.448 19 I N 0.372 120.845 120.570 -0.162 0.000 2.892 19 I HA 0.670 4.841 4.170 0.002 0.000 0.306 19 I C -0.932 175.073 176.117 -0.188 0.000 1.078 19 I CA -0.839 60.368 61.300 -0.155 0.000 1.032 19 I CB 2.684 40.583 38.000 -0.169 0.000 1.229 19 I HN 0.685 nan 8.210 nan 0.000 0.435 20 T N 2.108 116.567 114.554 -0.159 0.000 2.912 20 T HA 0.754 5.106 4.350 0.002 0.000 0.299 20 T C -0.755 173.849 174.700 -0.160 0.000 1.052 20 T CA -0.610 61.383 62.100 -0.179 0.000 0.996 20 T CB 1.800 70.595 68.868 -0.121 0.000 1.070 20 T HN 0.603 nan 8.240 nan 0.000 0.465 21 I N 1.587 122.026 120.570 -0.218 0.000 2.608 21 I HA 0.570 4.742 4.170 0.002 0.000 0.295 21 I C 0.070 176.192 176.117 0.008 0.000 1.049 21 I CA -0.864 60.365 61.300 -0.118 0.000 1.063 21 I CB 2.563 40.454 38.000 -0.182 0.000 1.248 21 I HN 0.802 nan 8.210 nan 0.000 0.424 22 T N 3.905 118.567 114.554 0.179 0.000 2.918 22 T HA 0.547 4.898 4.350 0.002 0.000 0.286 22 T C -1.353 173.608 174.700 0.436 0.000 1.026 22 T CA -0.407 61.874 62.100 0.302 0.000 1.031 22 T CB 1.404 70.375 68.868 0.172 0.000 1.046 22 T HN 0.728 nan 8.240 nan 0.000 0.479 23 c N 5.796 124.677 118.600 0.468 0.000 2.481 23 c HA 0.788 5.360 4.570 0.002 0.000 0.324 23 c C -0.732 173.533 174.090 0.291 0.000 1.170 23 c CA -0.769 55.737 56.329 0.295 0.000 1.361 23 c CB 0.758 43.291 42.510 0.037 0.000 1.977 23 c HN 0.990 nan 8.230 nan 0.000 0.459 24 R N 4.363 124.983 120.500 0.200 0.000 2.534 24 R HA 0.741 5.082 4.340 0.002 0.000 0.301 24 R C -0.678 175.715 176.300 0.154 0.000 0.961 24 R CA -0.041 56.170 56.100 0.186 0.000 0.871 24 R CB 1.759 32.135 30.300 0.125 0.000 1.170 24 R HN 0.940 nan 8.270 nan 0.000 0.446 25 A N 2.235 125.165 122.820 0.184 0.000 2.312 25 A HA 0.290 4.612 4.320 0.002 0.000 0.326 25 A C 1.024 178.681 177.584 0.121 0.000 1.172 25 A CA -0.293 51.833 52.037 0.148 0.000 0.821 25 A CB 1.010 20.124 19.000 0.191 0.000 1.166 25 A HN 0.893 nan 8.150 nan 0.000 0.493 26 S N 1.355 117.112 115.700 0.094 0.000 2.474 26 S HA -0.021 4.450 4.470 0.002 0.000 0.235 26 S C 0.532 175.176 174.600 0.075 0.000 0.997 26 S CA 0.998 59.239 58.200 0.068 0.000 0.949 26 S CB -0.260 62.965 63.200 0.042 0.000 0.766 26 S HN 0.743 nan 8.310 nan 0.000 0.517 27 Q N -0.330 119.542 119.800 0.120 0.000 2.379 27 Q HA 0.591 4.933 4.340 0.002 0.000 0.278 27 Q C -0.372 175.776 176.000 0.246 0.000 1.068 27 Q CA -0.614 55.288 55.803 0.165 0.000 0.816 27 Q CB 1.881 30.706 28.738 0.144 0.000 1.387 27 Q HN 0.328 nan 8.270 nan 0.000 0.413 28 G N 0.120 109.042 108.800 0.203 0.000 2.305 28 G HA2 0.265 4.226 3.960 0.002 0.000 0.243 28 G HA3 0.265 4.226 3.960 0.002 0.000 0.243 28 G C 0.535 175.476 174.900 0.069 0.000 1.288 28 G CA -0.117 45.056 45.100 0.122 0.000 0.901 28 G HN 0.528 nan 8.290 nan 0.000 0.516 29 V N 0.508 120.401 119.914 -0.035 0.000 3.176 29 V HA 0.325 4.446 4.120 0.002 0.000 0.332 29 V C 1.222 177.020 176.094 -0.494 0.000 1.414 29 V CA 0.771 62.879 62.300 -0.319 0.000 1.133 29 V CB -1.458 30.327 31.823 -0.064 0.000 1.088 29 V HN 1.557 nan 8.190 nan 0.000 0.473 30 T N -0.455 113.877 114.554 -0.371 0.000 14.064 30 T HA -0.382 3.970 4.350 0.002 0.000 0.419 30 T C 1.090 175.794 174.700 0.006 0.000 1.441 30 T CA 2.336 64.303 62.100 -0.223 0.000 2.335 30 T CB -2.365 66.309 68.868 -0.323 0.000 2.764 30 T HN 1.856 nan 8.240 nan 0.000 0.314 31 S N 1.163 116.857 115.700 -0.010 0.000 2.578 31 S HA 0.659 5.130 4.470 0.002 0.000 0.231 31 S C 0.893 175.478 174.600 -0.025 0.000 0.994 31 S CA 0.333 58.587 58.200 0.089 0.000 0.956 31 S CB 0.397 63.628 63.200 0.053 0.000 0.870 31 S HN 1.547 nan 8.310 nan 0.000 0.494 32 A N 1.913 124.668 122.820 -0.108 0.000 2.981 32 A HA 0.656 4.978 4.320 0.002 0.000 0.280 32 A C -0.324 177.087 177.584 -0.289 0.000 1.743 32 A CA -0.268 51.673 52.037 -0.159 0.000 1.430 32 A CB -0.752 18.167 19.000 -0.134 0.000 1.085 32 A HN 0.687 nan 8.150 nan 0.000 0.597 33 L N 1.363 122.382 121.223 -0.340 0.000 2.455 33 L HA 0.800 5.142 4.340 0.002 0.000 0.264 33 L C -0.420 176.209 176.870 -0.401 0.000 0.968 33 L CA -0.209 54.306 54.840 -0.542 0.000 0.827 33 L CB 2.046 43.450 42.059 -1.093 0.000 1.317 33 L HN 0.494 nan 8.230 nan 0.000 0.407 34 A N 3.082 125.649 122.820 -0.421 0.000 2.413 34 A HA 0.830 5.152 4.320 0.002 0.000 0.307 34 A C -2.209 175.104 177.584 -0.452 0.000 1.087 34 A CA -0.441 51.392 52.037 -0.340 0.000 0.750 34 A CB 1.034 19.861 19.000 -0.288 0.000 1.296 34 A HN 0.708 nan 8.150 nan 0.000 0.423 35 W N -0.052 121.056 121.300 -0.321 0.000 2.666 35 W HA 0.696 5.357 4.660 0.002 0.000 0.334 35 W C -1.188 175.125 176.519 -0.343 0.000 1.051 35 W CA 0.061 57.320 57.345 -0.144 0.000 1.224 35 W CB 1.647 31.103 29.460 -0.007 0.000 1.405 35 W HN 0.623 nan 8.180 nan 0.000 0.513 36 Y N 0.825 121.383 120.300 0.430 0.000 2.576 36 Y HA 0.574 5.126 4.550 0.002 0.000 0.346 36 Y C -0.179 175.833 175.900 0.186 0.000 1.018 36 Y CA -1.766 56.486 58.100 0.252 0.000 1.050 36 Y CB 1.996 40.590 38.460 0.224 0.000 1.280 36 Y HN 0.291 nan 8.280 nan 0.000 0.474 37 R N 1.889 122.465 120.500 0.127 0.000 2.562 37 R HA 0.524 4.865 4.340 0.002 0.000 0.298 37 R C -1.508 174.732 176.300 -0.101 0.000 0.961 37 R CA -0.664 55.274 56.100 -0.270 0.000 0.881 37 R CB 1.657 31.773 30.300 -0.307 0.000 1.159 37 R HN 0.887 nan 8.270 nan 0.000 0.450 38 Q N 3.820 123.534 119.800 -0.142 0.000 2.292 38 Q HA 0.309 4.650 4.340 0.002 0.000 0.270 38 Q C -1.345 174.639 176.000 -0.026 0.000 1.024 38 Q CA -0.793 55.004 55.803 -0.010 0.000 0.768 38 Q CB 1.711 30.513 28.738 0.106 0.000 1.250 38 Q HN 0.532 nan 8.270 nan 0.000 0.447 39 K N 4.000 124.400 120.400 -0.001 0.000 2.118 39 K HA 0.446 4.767 4.320 0.002 0.000 0.267 39 K C -2.493 174.129 176.600 0.036 0.000 0.991 39 K CA -1.902 54.400 56.287 0.025 0.000 0.916 39 K CB 0.947 33.468 32.500 0.035 0.000 1.041 39 K HN 0.413 nan 8.250 nan 0.000 0.455 40 P HA -0.078 nan 4.420 nan 0.000 0.262 40 P C 0.490 177.809 177.300 0.033 0.000 1.182 40 P CA 0.996 64.124 63.100 0.047 0.000 0.761 40 P CB 0.416 32.150 31.700 0.056 0.000 0.795 41 G N 1.341 110.156 108.800 0.024 0.000 2.159 41 G HA2 -0.200 3.762 3.960 0.002 0.000 0.256 41 G HA3 -0.200 3.762 3.960 0.002 0.000 0.256 41 G C 0.246 175.151 174.900 0.008 0.000 0.977 41 G CA 0.113 45.221 45.100 0.014 0.000 0.652 41 G HN 0.608 nan 8.290 nan 0.000 0.531 42 S N 0.631 116.336 115.700 0.008 0.000 2.627 42 S HA 0.804 5.276 4.470 0.002 0.000 0.283 42 S C -2.576 172.017 174.600 -0.011 0.000 1.127 42 S CA -0.806 57.395 58.200 0.002 0.000 0.863 42 S CB 3.124 66.330 63.200 0.011 0.000 1.121 42 S HN 0.285 nan 8.310 nan 0.000 0.479 43 P HA 0.426 nan 4.420 nan 0.000 0.276 43 P C -2.904 174.380 177.300 -0.027 0.000 1.252 43 P CA -1.661 61.413 63.100 -0.042 0.000 0.802 43 P CB -0.811 30.866 31.700 -0.038 0.000 1.035 44 P HA 0.139 nan 4.420 nan 0.000 0.269 44 P C -0.519 176.841 177.300 0.100 0.000 1.215 44 P CA 0.208 63.312 63.100 0.006 0.000 0.780 44 P CB 0.331 31.940 31.700 -0.152 0.000 0.898 45 Q N 2.074 121.976 119.800 0.171 0.000 2.333 45 Q HA 0.415 4.756 4.340 0.002 0.000 0.267 45 Q C -1.158 174.982 176.000 0.233 0.000 1.012 45 Q CA -1.109 54.789 55.803 0.157 0.000 0.824 45 Q CB 1.016 29.786 28.738 0.052 0.000 1.290 45 Q HN 0.260 nan 8.270 nan 0.000 0.449 46 L N 5.107 126.458 121.223 0.214 0.000 2.462 46 L HA 0.078 4.419 4.340 0.002 0.000 0.272 46 L C -0.587 176.238 176.870 -0.075 0.000 1.166 46 L CA 0.907 55.745 54.840 -0.003 0.000 0.880 46 L CB 0.341 42.417 42.059 0.029 0.000 1.142 46 L HN 0.965 nan 8.230 nan 0.000 0.473 47 L N 5.158 126.291 121.223 -0.149 0.000 2.435 47 L HA 0.323 4.664 4.340 0.002 0.000 0.195 47 L C -0.058 176.782 176.870 -0.050 0.000 1.072 47 L CA -0.045 54.695 54.840 -0.167 0.000 0.833 47 L CB 0.098 41.987 42.059 -0.282 0.000 1.081 47 L HN 0.434 nan 8.230 nan 0.000 0.485 48 I N -0.056 120.512 120.570 -0.003 0.000 2.582 48 I HA 0.289 4.460 4.170 0.002 0.000 0.292 48 I C -1.024 175.116 176.117 0.039 0.000 1.066 48 I CA -0.717 60.607 61.300 0.039 0.000 1.053 48 I CB 1.669 39.761 38.000 0.154 0.000 1.241 48 I HN 0.033 nan 8.210 nan 0.000 0.421 49 Y N 1.486 121.762 120.300 -0.041 0.000 2.562 49 Y HA 0.609 5.160 4.550 0.002 0.000 0.343 49 Y C 0.283 176.159 175.900 -0.040 0.000 1.025 49 Y CA -1.415 56.639 58.100 -0.078 0.000 1.082 49 Y CB 0.862 39.278 38.460 -0.072 0.000 1.264 49 Y HN 0.677 nan 8.280 nan 0.000 0.478 50 D N 1.494 121.929 120.400 0.059 0.000 2.689 50 D HA -0.254 4.387 4.640 0.002 0.000 0.237 50 D C 1.002 177.272 176.300 -0.049 0.000 1.148 50 D CA 1.817 55.814 54.000 -0.005 0.000 0.656 50 D CB -1.091 39.743 40.800 0.056 0.000 1.050 50 D HN 1.663 nan 8.370 nan 0.000 0.426 51 A N -1.031 121.777 122.820 -0.021 0.000 2.617 51 A HA -0.370 3.951 4.320 0.002 0.000 0.236 51 A C 1.798 179.460 177.584 0.130 0.000 0.514 51 A CA 3.120 55.228 52.037 0.117 0.000 1.126 51 A CB -2.108 17.042 19.000 0.250 0.000 1.393 51 A HN 1.610 nan 8.150 nan 0.000 0.693 52 S N -2.214 113.480 115.700 -0.010 0.000 2.817 52 S HA 0.504 4.975 4.470 0.002 0.000 0.262 52 S C 0.306 174.813 174.600 -0.155 0.000 1.051 52 S CA 1.007 59.186 58.200 -0.035 0.000 1.185 52 S CB 0.015 63.208 63.200 -0.011 0.000 1.152 52 S HN 1.072 nan 8.310 nan 0.000 0.653 53 S N 2.336 117.815 115.700 -0.369 0.000 2.549 53 S HA 0.384 4.856 4.470 0.002 0.000 0.279 53 S C -0.294 174.035 174.600 -0.451 0.000 1.321 53 S CA -0.499 57.357 58.200 -0.573 0.000 1.054 53 S CB 0.729 63.169 63.200 -1.267 0.000 0.899 53 S HN 0.560 nan 8.310 nan 0.000 0.497 54 L N 3.174 124.283 121.223 -0.190 0.000 2.281 54 L HA 0.313 4.654 4.340 0.002 0.000 0.285 54 L C 0.353 177.277 176.870 0.090 0.000 1.074 54 L CA -0.556 54.266 54.840 -0.029 0.000 0.817 54 L CB 0.869 42.940 42.059 0.019 0.000 1.168 54 L HN 0.633 nan 8.230 nan 0.000 0.434 55 E N 3.544 123.840 120.200 0.160 0.000 2.384 55 E HA -0.026 4.325 4.350 0.002 0.000 0.266 55 E C -0.181 176.503 176.600 0.139 0.000 1.012 55 E CA 0.177 56.726 56.400 0.249 0.000 0.901 55 E CB 0.964 30.763 29.700 0.165 0.000 0.967 55 E HN 0.529 nan 8.360 nan 0.000 0.435 56 S N 3.329 119.104 115.700 0.125 0.000 2.575 56 S HA 0.313 4.785 4.470 0.002 0.000 0.295 56 S C 1.083 175.717 174.600 0.056 0.000 1.267 56 S CA 0.954 59.200 58.200 0.078 0.000 1.074 56 S CB -0.508 62.726 63.200 0.056 0.000 0.829 56 S HN 1.130 nan 8.310 nan 0.000 0.497 57 G N 2.875 111.707 108.800 0.054 0.000 2.176 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.253 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.253 57 G C 0.075 175.008 174.900 0.054 0.000 0.979 57 G CA 0.083 45.212 45.100 0.048 0.000 0.641 57 G HN 0.999 nan 8.290 nan 0.000 0.530 58 V N 3.178 123.129 119.914 0.061 0.000 2.465 58 V HA 0.488 4.609 4.120 0.002 0.000 0.279 58 V C -1.215 174.961 176.094 0.137 0.000 1.045 58 V CA -1.409 60.932 62.300 0.068 0.000 0.938 58 V CB 1.464 33.299 31.823 0.020 0.000 0.986 58 V HN 0.226 nan 8.190 nan 0.000 0.467 59 P HA 0.065 nan 4.420 nan 0.000 0.268 59 P C 0.874 178.306 177.300 0.220 0.000 1.205 59 P CA 0.022 63.247 63.100 0.209 0.000 0.771 59 P CB 0.685 32.515 31.700 0.217 0.000 0.858 60 S N 3.365 119.125 115.700 0.100 0.000 2.465 60 S HA -0.229 4.242 4.470 0.002 0.000 0.241 60 S C 1.547 176.144 174.600 -0.004 0.000 1.000 60 S CA 0.765 58.997 58.200 0.053 0.000 0.964 60 S CB -0.787 62.426 63.200 0.021 0.000 0.763 60 S HN 0.623 nan 8.310 nan 0.000 0.512 61 R N 0.004 120.458 120.500 -0.078 0.000 2.237 61 R HA 0.101 4.442 4.340 0.002 0.000 0.219 61 R C -0.292 175.804 176.300 -0.338 0.000 1.080 61 R CA 0.447 56.404 56.100 -0.237 0.000 0.995 61 R CB -0.636 29.445 30.300 -0.364 0.000 0.875 61 R HN 0.434 nan 8.270 nan 0.000 0.462 62 F N 1.831 121.747 119.950 -0.057 0.000 2.394 62 F HA 0.318 4.846 4.527 0.002 0.000 0.340 62 F C 0.579 176.328 175.800 -0.085 0.000 1.105 62 F CA -0.240 57.713 58.000 -0.080 0.000 1.124 62 F CB 1.652 40.626 39.000 -0.043 0.000 1.145 62 F HN 0.096 nan 8.300 nan 0.000 0.505 63 S N 1.083 116.817 115.700 0.056 0.000 2.596 63 S HA 0.929 5.400 4.470 0.002 0.000 0.270 63 S C -0.846 173.721 174.600 -0.055 0.000 1.155 63 S CA -0.770 57.430 58.200 0.001 0.000 0.827 63 S CB 1.725 64.907 63.200 -0.031 0.000 1.130 63 S HN 1.009 nan 8.310 nan 0.000 0.467 64 G N 0.091 108.877 108.800 -0.024 0.000 2.696 64 G HA2 0.756 4.718 3.960 0.002 0.000 0.295 64 G HA3 0.756 4.718 3.960 0.002 0.000 0.295 64 G C -0.846 174.095 174.900 0.069 0.000 1.398 64 G CA -0.243 44.856 45.100 -0.001 0.000 0.920 64 G HN 1.635 nan 8.290 nan 0.000 0.492 65 S N -0.930 114.842 115.700 0.120 0.000 2.720 65 S HA 0.973 5.445 4.470 0.002 0.000 0.287 65 S C 0.111 174.799 174.600 0.145 0.000 1.168 65 S CA 0.038 58.298 58.200 0.099 0.000 0.832 65 S CB 1.622 64.836 63.200 0.022 0.000 1.166 65 S HN 2.727 nan 8.310 nan 0.000 0.493 66 G N -0.121 108.685 108.800 0.010 0.000 2.555 66 G HA2 0.438 4.400 3.960 0.002 0.000 0.686 66 G HA3 0.438 4.400 3.960 0.002 0.000 0.686 66 G C -0.492 174.213 174.900 -0.325 0.000 1.275 66 G CA 0.015 44.989 45.100 -0.210 0.000 0.871 66 G HN 2.370 nan 8.290 nan 0.000 0.603 67 S N -1.142 114.171 115.700 -0.645 0.000 2.611 67 S HA 0.957 5.428 4.470 0.002 0.000 0.268 67 S C 1.188 175.488 174.600 -0.499 0.000 1.156 67 S CA 0.682 58.621 58.200 -0.435 0.000 0.817 67 S CB 1.287 64.404 63.200 -0.138 0.000 1.122 67 S HN 3.098 nan 8.310 nan 0.000 0.466 68 G N 1.509 110.207 108.800 -0.170 0.000 3.274 68 G HA2 -0.368 3.593 3.960 0.002 0.000 0.313 68 G HA3 -0.368 3.593 3.960 0.002 0.000 0.313 68 G C 0.921 175.812 174.900 -0.015 0.000 1.295 68 G CA 1.705 46.749 45.100 -0.093 0.000 1.004 68 G HN 2.252 nan 8.290 nan 0.000 0.614 69 T N -1.968 112.517 114.554 -0.115 0.000 2.975 69 T HA 0.505 4.856 4.350 0.002 0.000 0.261 69 T C 0.274 174.961 174.700 -0.022 0.000 0.984 69 T CA 0.989 63.104 62.100 0.025 0.000 0.911 69 T CB 0.908 69.794 68.868 0.030 0.000 1.127 69 T HN 0.512 nan 8.240 nan 0.000 0.514 70 E N 1.095 121.101 120.200 -0.323 0.000 2.199 70 E HA 0.622 4.973 4.350 0.002 0.000 0.265 70 E C -1.617 174.693 176.600 -0.483 0.000 0.882 70 E CA -0.548 55.719 56.400 -0.221 0.000 0.759 70 E CB 1.854 31.469 29.700 -0.141 0.000 1.148 70 E HN 0.344 nan 8.360 nan 0.000 0.412 71 F N 0.222 120.252 119.950 0.134 0.000 2.588 71 F HA 0.440 4.968 4.527 0.002 0.000 0.310 71 F C 0.294 176.307 175.800 0.354 0.000 1.082 71 F CA -0.792 57.346 58.000 0.230 0.000 0.929 71 F CB 2.295 41.442 39.000 0.245 0.000 1.254 71 F HN 0.178 nan 8.300 nan 0.000 0.455 72 T N 0.574 115.404 114.554 0.460 0.000 2.916 72 T HA 0.711 5.062 4.350 0.002 0.000 0.298 72 T C -1.684 172.944 174.700 -0.121 0.000 1.031 72 T CA -0.727 61.486 62.100 0.188 0.000 0.993 72 T CB 1.704 70.597 68.868 0.042 0.000 1.045 72 T HN 0.626 nan 8.240 nan 0.000 0.454 73 L N 2.960 123.776 121.223 -0.678 0.000 2.307 73 L HA 0.838 5.179 4.340 0.002 0.000 0.284 73 L C -0.007 176.562 176.870 -0.502 0.000 1.023 73 L CA 0.122 54.396 54.840 -0.943 0.000 0.810 73 L CB 1.856 42.831 42.059 -1.807 0.000 1.231 73 L HN 1.125 nan 8.230 nan 0.000 0.423 74 T N 4.282 118.644 114.554 -0.319 0.000 2.893 74 T HA 0.663 5.014 4.350 0.002 0.000 0.291 74 T C -0.607 173.938 174.700 -0.259 0.000 1.028 74 T CA -0.581 61.364 62.100 -0.259 0.000 0.995 74 T CB 0.938 69.696 68.868 -0.183 0.000 1.051 74 T HN 0.504 nan 8.240 nan 0.000 0.470 75 I N 4.408 124.787 120.570 -0.318 0.000 2.382 75 I HA 0.221 4.393 4.170 0.002 0.000 0.285 75 I C 1.699 177.619 176.117 -0.328 0.000 1.007 75 I CA -0.795 60.233 61.300 -0.452 0.000 1.142 75 I CB 1.904 39.579 38.000 -0.542 0.000 1.289 75 I HN 0.973 nan 8.210 nan 0.000 0.453 76 S N 3.476 119.003 115.700 -0.288 0.000 2.353 76 S HA -0.090 4.381 4.470 0.002 0.000 0.222 76 S C 0.902 175.392 174.600 -0.184 0.000 1.035 76 S CA 1.073 59.155 58.200 -0.197 0.000 1.025 76 S CB -0.198 62.906 63.200 -0.160 0.000 0.902 76 S HN 0.611 nan 8.310 nan 0.000 0.440 77 T N 2.219 116.647 114.554 -0.211 0.000 2.934 77 T HA 0.487 4.838 4.350 0.002 0.000 0.328 77 T C -0.611 173.958 174.700 -0.217 0.000 1.068 77 T CA -0.532 61.465 62.100 -0.172 0.000 1.018 77 T CB 1.191 69.984 68.868 -0.125 0.000 1.009 77 T HN 0.429 nan 8.240 nan 0.000 0.471 78 L N 4.419 125.508 121.223 -0.224 0.000 2.499 78 L HA 0.326 4.667 4.340 0.002 0.000 0.273 78 L C 0.373 177.112 176.870 -0.219 0.000 1.195 78 L CA 0.247 54.923 54.840 -0.273 0.000 0.882 78 L CB 0.299 42.175 42.059 -0.305 0.000 1.133 78 L HN 0.483 nan 8.230 nan 0.000 0.483 79 R N 5.370 125.740 120.500 -0.217 0.000 2.856 79 R HA 0.381 4.723 4.340 0.002 0.000 0.258 79 R C -1.671 174.555 176.300 -0.124 0.000 1.066 79 R CA -1.735 54.297 56.100 -0.113 0.000 1.045 79 R CB 0.992 31.261 30.300 -0.053 0.000 1.178 79 R HN 0.466 nan 8.270 nan 0.000 0.499 80 P HA -0.224 nan 4.420 nan 0.000 0.217 80 P C 0.438 177.865 177.300 0.211 0.000 1.148 80 P CA 1.538 64.773 63.100 0.225 0.000 0.828 80 P CB 0.212 32.035 31.700 0.205 0.000 0.783 81 E N -0.341 119.925 120.200 0.111 0.000 2.511 81 E HA -0.098 4.253 4.350 0.002 0.000 0.196 81 E C 0.675 177.355 176.600 0.133 0.000 1.066 81 E CA 0.621 57.099 56.400 0.130 0.000 0.871 81 E CB -0.797 28.972 29.700 0.114 0.000 0.863 81 E HN 0.291 nan 8.360 nan 0.000 0.520 82 D N 0.381 120.802 120.400 0.035 0.000 2.349 82 D HA 0.031 4.672 4.640 0.002 0.000 0.215 82 D C -0.328 176.037 176.300 0.108 0.000 1.016 82 D CA 0.079 54.148 54.000 0.116 0.000 0.870 82 D CB -0.225 40.561 40.800 -0.024 0.000 0.917 82 D HN 0.084 nan 8.370 nan 0.000 0.524 83 F N 1.406 121.473 119.950 0.195 0.000 2.487 83 F HA 0.416 4.945 4.527 0.002 0.000 0.364 83 F C 0.963 176.858 175.800 0.157 0.000 1.126 83 F CA -0.321 57.785 58.000 0.177 0.000 1.135 83 F CB 0.235 39.306 39.000 0.118 0.000 1.127 83 F HN -0.126 nan 8.300 nan 0.000 0.559 84 A N 1.844 124.864 122.820 0.332 0.000 2.775 84 A HA 0.698 5.019 4.320 0.002 0.000 0.305 84 A C -0.991 176.654 177.584 0.100 0.000 1.082 84 A CA -0.842 51.279 52.037 0.140 0.000 0.591 84 A CB 0.498 19.480 19.000 -0.030 0.000 1.472 84 A HN 0.281 nan 8.150 nan 0.000 0.636 85 T N 0.755 115.262 114.554 -0.078 0.000 2.807 85 T HA 0.661 5.012 4.350 0.002 0.000 0.279 85 T C -1.557 172.961 174.700 -0.304 0.000 0.993 85 T CA 0.186 62.235 62.100 -0.084 0.000 0.970 85 T CB 0.537 69.372 68.868 -0.055 0.000 0.950 85 T HN 0.366 nan 8.240 nan 0.000 0.441 86 Y N 1.562 121.816 120.300 -0.076 0.000 2.409 86 Y HA 0.612 5.163 4.550 0.002 0.000 0.339 86 Y C -0.509 175.358 175.900 -0.055 0.000 1.033 86 Y CA -0.980 57.161 58.100 0.068 0.000 1.094 86 Y CB 1.246 39.807 38.460 0.169 0.000 1.210 86 Y HN 0.584 nan 8.280 nan 0.000 0.456 87 Y N 0.884 121.476 120.300 0.488 0.000 2.499 87 Y HA 0.591 5.142 4.550 0.002 0.000 0.347 87 Y C -0.191 175.943 175.900 0.391 0.000 0.987 87 Y CA -1.356 56.991 58.100 0.411 0.000 1.044 87 Y CB 1.614 40.257 38.460 0.304 0.000 1.245 87 Y HN 0.738 nan 8.280 nan 0.000 0.461 88 c N 0.834 119.555 118.600 0.201 0.000 2.454 88 c HA 0.841 5.413 4.570 0.002 0.000 0.336 88 c C -0.710 173.325 174.090 -0.092 0.000 1.189 88 c CA -0.789 55.320 56.329 -0.367 0.000 1.877 88 c CB 1.293 43.153 42.510 -1.084 0.000 2.348 88 c HN 0.901 nan 8.230 nan 0.000 0.508 89 Q N 1.258 120.904 119.800 -0.256 0.000 2.289 89 Q HA 0.366 4.707 4.340 0.002 0.000 0.270 89 Q C -1.425 174.316 176.000 -0.431 0.000 1.038 89 Q CA -0.146 55.419 55.803 -0.396 0.000 0.812 89 Q CB 1.922 30.386 28.738 -0.457 0.000 1.300 89 Q HN 0.901 nan 8.270 nan 0.000 0.427 90 Q N 4.224 123.783 119.800 -0.402 0.000 2.256 90 Q HA 0.300 4.641 4.340 0.002 0.000 0.257 90 Q C -1.242 174.539 176.000 -0.365 0.000 0.936 90 Q CA -0.240 55.362 55.803 -0.335 0.000 0.903 90 Q CB 1.243 29.869 28.738 -0.188 0.000 1.263 90 Q HN 0.773 nan 8.270 nan 0.000 0.440 91 L N 4.009 124.988 121.223 -0.407 0.000 3.289 91 L HA 0.214 4.555 4.340 0.002 0.000 0.291 91 L C 0.765 177.400 176.870 -0.392 0.000 1.279 91 L CA -0.037 54.394 54.840 -0.682 0.000 1.025 91 L CB 0.071 41.650 42.059 -0.800 0.000 1.413 91 L HN 0.708 nan 8.230 nan 0.000 0.593 92 H N 0.021 118.876 119.070 -0.358 0.000 2.465 92 H HA 0.285 4.842 4.556 0.002 0.000 0.289 92 H C -0.106 174.932 175.328 -0.483 0.000 1.022 92 H CA 0.766 56.547 56.048 -0.445 0.000 1.340 92 H CB 0.368 29.783 29.762 -0.579 0.000 1.437 92 H HN 0.117 nan 8.280 nan 0.000 0.539 93 F N -0.733 119.127 119.950 -0.149 0.000 2.561 93 F HA 0.340 4.869 4.527 0.002 0.000 0.321 93 F C -0.908 174.833 175.800 -0.098 0.000 1.065 93 F CA -1.192 56.711 58.000 -0.162 0.000 0.934 93 F CB 1.415 40.400 39.000 -0.025 0.000 1.215 93 F HN -0.138 nan 8.300 nan 0.000 0.471 94 Y N 2.314 122.743 120.300 0.216 0.000 2.323 94 Y HA 0.387 4.938 4.550 0.002 0.000 0.331 94 Y C -1.678 174.254 175.900 0.053 0.000 1.092 94 Y CA -1.857 56.279 58.100 0.059 0.000 1.150 94 Y CB 0.709 39.147 38.460 -0.036 0.000 1.200 94 Y HN 0.320 nan 8.280 nan 0.000 0.472 95 P HA 0.165 nan 4.420 nan 0.000 0.276 95 P C -0.964 176.448 177.300 0.187 0.000 1.244 95 P CA -0.381 62.824 63.100 0.175 0.000 0.801 95 P CB 0.962 32.719 31.700 0.096 0.000 1.006 96 H N -0.189 118.929 119.070 0.080 0.000 2.836 96 H HA 0.259 4.816 4.556 0.002 0.000 0.368 96 H C 0.115 175.380 175.328 -0.104 0.000 1.164 96 H CA -0.037 55.969 56.048 -0.071 0.000 1.425 96 H CB 0.590 30.282 29.762 -0.117 0.000 1.414 96 H HN 0.401 nan 8.280 nan 0.000 0.614 97 T N 2.027 116.521 114.554 -0.100 0.000 2.916 97 T HA 0.334 4.686 4.350 0.002 0.000 0.305 97 T C -0.946 173.584 174.700 -0.284 0.000 1.119 97 T CA -0.809 61.236 62.100 -0.091 0.000 1.008 97 T CB 1.114 69.986 68.868 0.007 0.000 1.129 97 T HN 0.231 nan 8.240 nan 0.000 0.480 98 F N 0.621 120.581 119.950 0.017 0.000 2.483 98 F HA 0.699 5.227 4.527 0.002 0.000 0.329 98 F C 1.195 177.035 175.800 0.068 0.000 1.064 98 F CA -0.557 57.455 58.000 0.019 0.000 0.986 98 F CB 1.345 40.322 39.000 -0.038 0.000 1.218 98 F HN 0.776 nan 8.300 nan 0.000 0.484 99 G N -0.158 108.834 108.800 0.321 0.000 2.547 99 G HA2 0.401 4.362 3.960 0.002 0.000 0.291 99 G HA3 0.401 4.362 3.960 0.002 0.000 0.291 99 G C 0.884 175.990 174.900 0.344 0.000 1.211 99 G CA -0.374 44.873 45.100 0.246 0.000 0.950 99 G HN 0.920 nan 8.290 nan 0.000 0.504 100 G N -1.324 107.617 108.800 0.235 0.000 2.776 100 G HA2 0.457 4.418 3.960 0.002 0.000 0.209 100 G HA3 0.457 4.418 3.960 0.002 0.000 0.209 100 G C 1.029 176.042 174.900 0.189 0.000 1.145 100 G CA 0.989 46.221 45.100 0.220 0.000 0.791 100 G HN 1.948 nan 8.290 nan 0.000 0.530 101 G N -1.492 107.357 108.800 0.082 0.000 2.712 101 G HA2 0.291 4.252 3.960 0.002 0.000 0.686 101 G HA3 0.291 4.252 3.960 0.002 0.000 0.686 101 G C -0.222 174.609 174.900 -0.115 0.000 1.321 101 G CA 0.079 44.948 45.100 -0.384 0.000 0.813 101 G HN 1.445 nan 8.290 nan 0.000 0.599 102 T N -1.083 113.420 114.554 -0.085 0.000 2.937 102 T HA 0.644 4.996 4.350 0.002 0.000 0.297 102 T C 0.015 174.774 174.700 0.099 0.000 0.991 102 T CA -0.315 61.816 62.100 0.052 0.000 0.990 102 T CB 1.481 70.419 68.868 0.116 0.000 0.991 102 T HN 0.996 nan 8.240 nan 0.000 0.440 103 R N 3.538 124.090 120.500 0.087 0.000 2.298 103 R HA 0.568 4.910 4.340 0.002 0.000 0.310 103 R C -1.193 175.223 176.300 0.194 0.000 1.068 103 R CA -0.434 55.745 56.100 0.133 0.000 0.957 103 R CB 0.602 30.958 30.300 0.093 0.000 1.003 103 R HN 0.578 nan 8.270 nan 0.000 0.454 104 V N 5.768 125.852 119.914 0.282 0.000 2.378 104 V HA 0.194 4.315 4.120 0.002 0.000 0.288 104 V C -0.588 175.771 176.094 0.442 0.000 1.016 104 V CA -0.670 61.823 62.300 0.321 0.000 0.840 104 V CB 1.400 33.409 31.823 0.309 0.000 0.994 104 V HN 0.930 nan 8.190 nan 0.000 0.431 105 D N 3.695 124.344 120.400 0.415 0.000 2.450 105 D HA 0.486 5.128 4.640 0.002 0.000 0.238 105 D C -0.380 176.044 176.300 0.205 0.000 1.020 105 D CA -0.804 53.406 54.000 0.349 0.000 1.010 105 D CB 1.857 42.875 40.800 0.363 0.000 1.342 105 D HN 0.195 nan 8.370 nan 0.000 0.530 106 V N 0.786 120.528 119.914 -0.287 0.000 2.485 106 V HA 0.125 4.247 4.120 0.002 0.000 0.287 106 V C 1.185 177.206 176.094 -0.122 0.000 1.022 106 V CA -0.294 61.732 62.300 -0.456 0.000 1.067 106 V CB -0.070 31.362 31.823 -0.652 0.000 0.967 106 V HN 0.511 nan 8.190 nan 0.000 0.479 107 R N 5.559 126.045 120.500 -0.023 0.000 2.582 107 R HA 0.575 4.917 4.340 0.002 0.000 0.271 107 R C 0.123 176.254 176.300 -0.281 0.000 1.078 107 R CA -0.353 55.715 56.100 -0.052 0.000 1.127 107 R CB 0.672 31.012 30.300 0.068 0.000 1.038 107 R HN 0.981 nan 8.270 nan 0.000 0.500 108 R N -0.171 120.049 120.500 -0.466 0.000 2.756 108 R HA 0.209 4.551 4.340 0.002 0.000 0.273 108 R C -1.300 174.853 176.300 -0.245 0.000 1.030 108 R CA -0.910 54.959 56.100 -0.385 0.000 0.887 108 R CB 0.691 30.686 30.300 -0.508 0.000 1.274 108 R HN 0.493 nan 8.270 nan 0.000 0.461 109 T N 0.491 114.972 114.554 -0.121 0.000 2.919 109 T HA 0.232 4.583 4.350 0.002 0.000 0.302 109 T C 0.302 175.063 174.700 0.102 0.000 1.031 109 T CA -0.427 61.675 62.100 0.003 0.000 1.127 109 T CB 0.598 69.472 68.868 0.010 0.000 0.952 109 T HN 0.357 nan 8.240 nan 0.000 0.540 110 V N 3.674 123.699 119.914 0.184 0.000 2.814 110 V HA 0.391 4.513 4.120 0.002 0.000 0.307 110 V C 0.726 176.963 176.094 0.238 0.000 1.089 110 V CA 0.685 63.153 62.300 0.279 0.000 1.212 110 V CB 0.307 32.248 31.823 0.196 0.000 0.912 110 V HN 1.103 nan 8.190 nan 0.000 0.497 111 A N 4.437 127.451 122.820 0.323 0.000 2.442 111 A HA 0.785 5.106 4.320 0.002 0.000 0.284 111 A C -0.164 177.566 177.584 0.243 0.000 1.058 111 A CA -0.055 52.124 52.037 0.236 0.000 0.738 111 A CB 1.149 20.266 19.000 0.195 0.000 1.242 111 A HN 1.418 nan 8.150 nan 0.000 0.421 112 A N 4.235 127.148 122.820 0.155 0.000 2.407 112 A HA 0.697 5.019 4.320 0.002 0.000 0.248 112 A C -2.135 175.440 177.584 -0.015 0.000 1.082 112 A CA -1.083 50.986 52.037 0.053 0.000 0.785 112 A CB -0.298 18.739 19.000 0.061 0.000 1.020 112 A HN 0.599 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.278 113 P C -0.627 176.659 177.300 -0.023 0.000 1.238 113 P CA -0.184 62.910 63.100 -0.010 0.000 0.794 113 P CB 1.012 32.607 31.700 -0.176 0.000 0.955 114 S N 1.090 116.820 115.700 0.050 0.000 2.475 114 S HA 0.321 4.792 4.470 0.002 0.000 0.281 114 S C 0.241 174.744 174.600 -0.161 0.000 1.198 114 S CA -0.579 57.573 58.200 -0.080 0.000 1.063 114 S CB 0.492 63.743 63.200 0.085 0.000 0.972 114 S HN 0.207 nan 8.310 nan 0.000 0.486 115 V N 4.372 124.037 119.914 -0.416 0.000 2.483 115 V HA 0.613 4.734 4.120 0.002 0.000 0.295 115 V C -0.849 174.872 176.094 -0.622 0.000 1.035 115 V CA -0.573 61.535 62.300 -0.320 0.000 0.896 115 V CB 0.738 32.425 31.823 -0.227 0.000 0.986 115 V HN 0.765 nan 8.190 nan 0.000 0.447 116 F N 3.929 123.816 119.950 -0.106 0.000 2.569 116 F HA 0.639 5.167 4.527 0.002 0.000 0.312 116 F C -0.295 175.307 175.800 -0.329 0.000 1.109 116 F CA -0.545 57.304 58.000 -0.252 0.000 0.919 116 F CB 1.867 40.674 39.000 -0.322 0.000 1.211 116 F HN 0.306 nan 8.300 nan 0.000 0.446 117 I N 2.903 123.355 120.570 -0.197 0.000 2.474 117 I HA 0.584 4.755 4.170 0.002 0.000 0.294 117 I C -1.702 174.281 176.117 -0.223 0.000 1.005 117 I CA -0.736 60.539 61.300 -0.042 0.000 1.113 117 I CB 1.336 39.461 38.000 0.208 0.000 1.289 117 I HN 0.454 nan 8.210 nan 0.000 0.436 118 F N 7.985 128.063 119.950 0.214 0.000 2.477 118 F HA 0.537 5.066 4.527 0.002 0.000 0.335 118 F C -2.148 173.624 175.800 -0.045 0.000 1.130 118 F CA -2.115 55.909 58.000 0.040 0.000 0.948 118 F CB 1.400 40.429 39.000 0.049 0.000 1.154 118 F HN 0.259 nan 8.300 nan 0.000 0.439 119 P HA 0.229 nan 4.420 nan 0.000 0.276 119 P C -2.687 174.525 177.300 -0.146 0.000 1.261 119 P CA -1.597 61.282 63.100 -0.370 0.000 0.800 119 P CB 0.340 31.463 31.700 -0.963 0.000 1.066 120 P HA 0.035 nan 4.420 nan 0.000 0.275 120 P C 0.081 177.282 177.300 -0.164 0.000 1.228 120 P CA 0.065 63.022 63.100 -0.238 0.000 0.786 120 P CB 0.356 31.776 31.700 -0.468 0.000 0.927 121 S N 0.995 116.621 115.700 -0.123 0.000 2.576 121 S HA 0.080 4.551 4.470 0.002 0.000 0.276 121 S C 0.797 175.352 174.600 -0.075 0.000 1.339 121 S CA -0.311 57.838 58.200 -0.084 0.000 1.039 121 S CB 0.310 63.465 63.200 -0.075 0.000 0.902 121 S HN 0.311 nan 8.310 nan 0.000 0.516 122 D N 0.915 121.289 120.400 -0.043 0.000 2.263 122 D HA -0.076 4.565 4.640 0.002 0.000 0.208 122 D C 1.637 177.918 176.300 -0.031 0.000 0.971 122 D CA 1.032 55.017 54.000 -0.025 0.000 0.867 122 D CB -0.151 40.645 40.800 -0.006 0.000 0.929 122 D HN 0.873 nan 8.370 nan 0.000 0.492 123 E N 0.369 120.545 120.200 -0.039 0.000 2.072 123 E HA -0.193 4.159 4.350 0.002 0.000 0.191 123 E C 1.924 178.497 176.600 -0.045 0.000 0.985 123 E CA 0.681 57.059 56.400 -0.037 0.000 0.801 123 E CB 0.126 29.802 29.700 -0.039 0.000 0.750 123 E HN 0.250 nan 8.360 nan 0.000 0.452 124 Q N 0.353 120.116 119.800 -0.062 0.000 2.083 124 Q HA -0.127 4.214 4.340 0.002 0.000 0.198 124 Q C 2.379 178.336 176.000 -0.072 0.000 0.969 124 Q CA 0.915 56.674 55.803 -0.072 0.000 0.838 124 Q CB -0.012 28.667 28.738 -0.098 0.000 0.900 124 Q HN 0.344 nan 8.270 nan 0.000 0.436 125 L N 0.607 121.783 121.223 -0.077 0.000 2.127 125 L HA -0.219 4.123 4.340 0.002 0.000 0.211 125 L C 2.281 179.135 176.870 -0.026 0.000 1.089 125 L CA 1.333 56.138 54.840 -0.058 0.000 0.757 125 L CB -0.316 41.723 42.059 -0.033 0.000 0.899 125 L HN 0.175 nan 8.230 nan 0.000 0.434 126 K N -0.223 120.163 120.400 -0.023 0.000 2.362 126 K HA -0.084 4.237 4.320 0.002 0.000 0.200 126 K C 2.031 178.622 176.600 -0.016 0.000 1.046 126 K CA 1.384 57.662 56.287 -0.014 0.000 0.952 126 K CB -0.036 32.456 32.500 -0.013 0.000 0.753 126 K HN 0.365 nan 8.250 nan 0.000 0.466 127 S N -1.032 114.653 115.700 -0.025 0.000 2.575 127 S HA 0.157 4.628 4.470 0.002 0.000 0.215 127 S C 1.310 175.897 174.600 -0.023 0.000 0.966 127 S CA 0.240 58.426 58.200 -0.024 0.000 0.911 127 S CB 0.565 63.747 63.200 -0.029 0.000 0.780 127 S HN 0.390 nan 8.310 nan 0.000 0.514 128 G N -0.077 108.710 108.800 -0.022 0.000 2.176 128 G HA2 -0.172 3.790 3.960 0.002 0.000 0.232 128 G HA3 -0.172 3.790 3.960 0.002 0.000 0.232 128 G C 0.088 174.973 174.900 -0.026 0.000 0.986 128 G CA 0.078 45.168 45.100 -0.017 0.000 0.643 128 G HN 0.663 nan 8.290 nan 0.000 0.522 129 T N 0.157 114.683 114.554 -0.047 0.000 2.893 129 T HA 0.780 5.132 4.350 0.002 0.000 0.291 129 T C -0.302 174.324 174.700 -0.123 0.000 1.028 129 T CA 0.346 62.406 62.100 -0.066 0.000 0.995 129 T CB 2.054 70.886 68.868 -0.059 0.000 1.051 129 T HN 1.479 nan 8.240 nan 0.000 0.470 130 A N 1.809 124.529 122.820 -0.166 0.000 2.335 130 A HA 0.729 5.051 4.320 0.002 0.000 0.304 130 A C -0.286 177.136 177.584 -0.270 0.000 1.118 130 A CA -0.668 51.176 52.037 -0.323 0.000 0.757 130 A CB 0.951 19.600 19.000 -0.585 0.000 1.188 130 A HN 0.641 nan 8.150 nan 0.000 0.460 131 S N 1.192 116.747 115.700 -0.243 0.000 2.456 131 S HA 0.553 5.024 4.470 0.002 0.000 0.316 131 S C -0.355 174.151 174.600 -0.157 0.000 1.089 131 S CA -0.461 57.636 58.200 -0.171 0.000 1.101 131 S CB 1.303 64.439 63.200 -0.107 0.000 0.995 131 S HN 0.603 nan 8.310 nan 0.000 0.468 132 V N 4.120 123.940 119.914 -0.156 0.000 2.384 132 V HA 0.580 4.701 4.120 0.002 0.000 0.287 132 V C 0.021 176.214 176.094 0.165 0.000 1.020 132 V CA -0.774 61.523 62.300 -0.004 0.000 0.850 132 V CB 1.347 33.130 31.823 -0.067 0.000 0.987 132 V HN 0.677 nan 8.190 nan 0.000 0.436 133 V N 4.453 124.616 119.914 0.415 0.000 2.581 133 V HA 0.747 4.868 4.120 0.002 0.000 0.303 133 V C -0.507 176.007 176.094 0.701 0.000 1.041 133 V CA -0.391 62.242 62.300 0.554 0.000 0.907 133 V CB 1.638 33.661 31.823 0.335 0.000 0.994 133 V HN 1.019 nan 8.190 nan 0.000 0.442 134 c N 6.969 125.927 118.600 0.596 0.000 2.379 134 c HA 0.826 5.397 4.570 0.002 0.000 0.323 134 c C -0.666 173.593 174.090 0.281 0.000 1.262 134 c CA -0.637 55.863 56.329 0.286 0.000 1.581 134 c CB 0.604 43.037 42.510 -0.129 0.000 2.221 134 c HN 1.119 nan 8.230 nan 0.000 0.497 135 L N 6.408 127.807 121.223 0.293 0.000 2.341 135 L HA 0.813 5.155 4.340 0.002 0.000 0.278 135 L C -1.418 175.617 176.870 0.276 0.000 1.005 135 L CA -0.172 54.861 54.840 0.321 0.000 0.818 135 L CB 1.467 43.787 42.059 0.435 0.000 1.259 135 L HN 0.565 nan 8.230 nan 0.000 0.418 136 L N 5.669 127.045 121.223 0.254 0.000 2.318 136 L HA 0.511 4.853 4.340 0.002 0.000 0.277 136 L C -0.168 176.943 176.870 0.402 0.000 1.008 136 L CA 0.000 54.982 54.840 0.237 0.000 0.846 136 L CB 1.043 43.151 42.059 0.083 0.000 1.220 136 L HN 0.661 nan 8.230 nan 0.000 0.423 137 N N 3.180 122.101 118.700 0.368 0.000 2.430 137 N HA 0.184 4.925 4.740 0.002 0.000 0.292 137 N C -0.655 175.004 175.510 0.248 0.000 1.051 137 N CA -0.428 52.804 53.050 0.303 0.000 0.917 137 N CB 0.958 39.636 38.487 0.318 0.000 1.164 137 N HN 0.523 nan 8.380 nan 0.000 0.484 138 N N 2.166 120.934 118.700 0.113 0.000 2.629 138 N HA -0.229 4.512 4.740 0.002 0.000 0.278 138 N C -1.082 174.491 175.510 0.105 0.000 1.102 138 N CA 1.024 54.092 53.050 0.031 0.000 0.759 138 N CB -1.508 37.007 38.487 0.047 0.000 0.911 138 N HN 0.448 nan 8.380 nan 0.000 0.553 139 F N -1.271 118.730 119.950 0.085 0.000 2.618 139 F HA 0.873 5.401 4.527 0.002 0.000 0.332 139 F C -0.379 175.585 175.800 0.273 0.000 1.061 139 F CA -1.464 56.556 58.000 0.033 0.000 0.974 139 F CB 1.407 40.239 39.000 -0.279 0.000 1.310 139 F HN 0.080 nan 8.300 nan 0.000 0.491 140 Y N 1.175 121.771 120.300 0.493 0.000 2.465 140 Y HA 0.412 4.963 4.550 0.002 0.000 0.323 140 Y C -2.943 173.260 175.900 0.505 0.000 1.191 140 Y CA -1.902 56.483 58.100 0.474 0.000 1.082 140 Y CB 2.113 40.724 38.460 0.251 0.000 1.334 140 Y HN 0.565 nan 8.280 nan 0.000 0.449 141 P HA 0.141 nan 4.420 nan 0.000 0.282 141 P C 0.126 177.339 177.300 -0.144 0.000 1.286 141 P CA 0.052 62.633 63.100 -0.865 0.000 0.777 141 P CB 1.042 32.387 31.700 -0.592 0.000 1.184 142 R N 0.076 120.345 120.500 -0.385 0.000 2.096 142 R HA -0.093 4.249 4.340 0.002 0.000 0.235 142 R C 0.734 177.068 176.300 0.057 0.000 1.127 142 R CA 1.001 56.895 56.100 -0.345 0.000 0.968 142 R CB -0.326 29.443 30.300 -0.884 0.000 0.861 142 R HN 0.539 nan 8.270 nan 0.000 0.440 143 E N 1.088 121.256 120.200 -0.053 0.000 2.415 143 E HA 0.195 4.546 4.350 0.002 0.000 0.260 143 E C -1.027 175.568 176.600 -0.008 0.000 1.016 143 E CA 0.395 56.773 56.400 -0.037 0.000 0.924 143 E CB 1.076 30.726 29.700 -0.084 0.000 0.961 143 E HN 0.331 nan 8.360 nan 0.000 0.459 144 A N 3.331 126.130 122.820 -0.034 0.000 2.572 144 A HA 0.590 4.911 4.320 0.002 0.000 0.295 144 A C -1.022 176.508 177.584 -0.090 0.000 1.072 144 A CA -0.955 51.019 52.037 -0.106 0.000 0.691 144 A CB 1.829 20.584 19.000 -0.409 0.000 1.291 144 A HN 0.577 nan 8.150 nan 0.000 0.404 145 K N 1.565 121.908 120.400 -0.096 0.000 2.426 145 K HA 0.648 4.969 4.320 0.002 0.000 0.254 145 K C -1.809 174.735 176.600 -0.094 0.000 0.936 145 K CA -0.419 55.826 56.287 -0.069 0.000 0.801 145 K CB 1.918 34.387 32.500 -0.052 0.000 1.139 145 K HN 0.471 nan 8.250 nan 0.000 0.424 146 V N 4.112 123.977 119.914 -0.081 0.000 2.435 146 V HA 0.298 4.419 4.120 0.002 0.000 0.290 146 V C -0.577 175.453 176.094 -0.107 0.000 1.030 146 V CA -0.618 61.599 62.300 -0.138 0.000 0.881 146 V CB 1.415 33.156 31.823 -0.136 0.000 0.983 146 V HN 0.813 nan 8.190 nan 0.000 0.445 147 Q N 3.703 123.406 119.800 -0.162 0.000 2.320 147 Q HA 0.374 4.715 4.340 0.002 0.000 0.268 147 Q C -1.669 174.281 176.000 -0.084 0.000 1.023 147 Q CA -0.494 55.270 55.803 -0.066 0.000 0.744 147 Q CB 1.289 30.000 28.738 -0.045 0.000 1.246 147 Q HN 0.726 nan 8.270 nan 0.000 0.462 148 W N 3.474 124.786 121.300 0.019 0.000 2.316 148 W HA 0.431 5.093 4.660 0.002 0.000 0.321 148 W C -0.084 176.429 176.519 -0.010 0.000 1.203 148 W CA -0.293 57.068 57.345 0.026 0.000 1.214 148 W CB 1.118 30.615 29.460 0.062 0.000 1.169 148 W HN 0.326 nan 8.180 nan 0.000 0.561 149 K N 2.134 122.684 120.400 0.249 0.000 2.468 149 K HA 0.630 4.952 4.320 0.002 0.000 0.252 149 K C -1.534 175.052 176.600 -0.024 0.000 0.932 149 K CA -1.050 55.277 56.287 0.066 0.000 0.794 149 K CB 2.563 35.059 32.500 -0.006 0.000 1.241 149 K HN 0.119 nan 8.250 nan 0.000 0.428 150 V N 2.693 122.505 119.914 -0.170 0.000 2.443 150 V HA 0.122 4.243 4.120 0.002 0.000 0.293 150 V C -0.446 175.399 176.094 -0.416 0.000 1.021 150 V CA -0.748 61.293 62.300 -0.432 0.000 0.848 150 V CB 1.456 32.988 31.823 -0.484 0.000 0.998 150 V HN 0.872 nan 8.190 nan 0.000 0.424 151 D N 4.560 124.724 120.400 -0.393 0.000 2.702 151 D HA -0.211 4.430 4.640 0.002 0.000 0.233 151 D C 0.979 177.157 176.300 -0.204 0.000 1.164 151 D CA 1.259 55.093 54.000 -0.277 0.000 0.638 151 D CB -0.669 39.949 40.800 -0.303 0.000 1.041 151 D HN 0.855 nan 8.370 nan 0.000 0.422 152 N N -3.114 115.486 118.700 -0.166 0.000 2.909 152 N HA -0.224 4.517 4.740 0.002 0.000 0.242 152 N C 0.116 175.566 175.510 -0.101 0.000 0.975 152 N CA 1.354 54.336 53.050 -0.113 0.000 0.921 152 N CB -1.240 37.192 38.487 -0.091 0.000 1.112 152 N HN 0.574 nan 8.380 nan 0.000 0.581 153 A N 0.706 123.447 122.820 -0.131 0.000 2.289 153 A HA 0.559 4.881 4.320 0.002 0.000 0.298 153 A C 0.398 177.948 177.584 -0.057 0.000 1.208 153 A CA -0.491 51.486 52.037 -0.100 0.000 0.845 153 A CB 0.703 19.619 19.000 -0.141 0.000 1.125 153 A HN 0.263 nan 8.150 nan 0.000 0.517 154 L N 2.590 123.799 121.223 -0.024 0.000 2.410 154 L HA 0.237 4.579 4.340 0.002 0.000 0.273 154 L C 0.046 176.935 176.870 0.033 0.000 1.144 154 L CA 0.437 55.286 54.840 0.014 0.000 0.863 154 L CB 0.350 42.417 42.059 0.014 0.000 1.140 154 L HN 0.665 nan 8.230 nan 0.000 0.463 155 Q N 3.312 123.161 119.800 0.082 0.000 2.259 155 Q HA 0.430 4.772 4.340 0.002 0.000 0.249 155 Q C -0.631 175.424 176.000 0.092 0.000 0.914 155 Q CA -0.096 55.759 55.803 0.088 0.000 0.904 155 Q CB 1.546 30.363 28.738 0.131 0.000 1.213 155 Q HN 0.734 nan 8.270 nan 0.000 0.428 156 S N -0.442 115.296 115.700 0.064 0.000 2.614 156 S HA 0.546 5.017 4.470 0.002 0.000 0.275 156 S C 0.234 174.862 174.600 0.047 0.000 1.161 156 S CA 0.361 58.597 58.200 0.060 0.000 0.969 156 S CB 0.765 63.992 63.200 0.045 0.000 1.059 156 S HN 0.866 nan 8.310 nan 0.000 0.482 157 G N 4.085 112.916 108.800 0.051 0.000 2.159 157 G HA2 -0.246 3.716 3.960 0.002 0.000 0.256 157 G HA3 -0.246 3.716 3.960 0.002 0.000 0.256 157 G C 0.094 175.010 174.900 0.026 0.000 0.977 157 G CA 0.489 45.611 45.100 0.038 0.000 0.652 157 G HN 1.092 nan 8.290 nan 0.000 0.531 158 N N -0.798 117.913 118.700 0.019 0.000 2.365 158 N HA 0.382 5.124 4.740 0.002 0.000 0.257 158 N C 0.214 175.693 175.510 -0.051 0.000 1.287 158 N CA 0.183 53.225 53.050 -0.013 0.000 0.882 158 N CB 0.885 39.360 38.487 -0.020 0.000 1.250 158 N HN 0.589 nan 8.380 nan 0.000 0.507 159 S N -0.222 115.478 115.700 0.001 0.000 2.599 159 S HA 0.483 4.955 4.470 0.002 0.000 0.287 159 S C -1.098 173.552 174.600 0.082 0.000 1.105 159 S CA -0.662 57.552 58.200 0.024 0.000 0.899 159 S CB 2.689 65.968 63.200 0.132 0.000 1.100 159 S HN 0.183 nan 8.310 nan 0.000 0.482 160 Q N 0.413 120.276 119.800 0.106 0.000 2.345 160 Q HA 0.490 4.831 4.340 0.002 0.000 0.275 160 Q C -1.489 174.594 176.000 0.138 0.000 1.063 160 Q CA -0.617 55.247 55.803 0.101 0.000 0.819 160 Q CB 2.753 31.530 28.738 0.065 0.000 1.356 160 Q HN 0.907 nan 8.270 nan 0.000 0.418 161 E N 0.160 120.436 120.200 0.127 0.000 2.393 161 E HA 0.785 5.136 4.350 0.002 0.000 0.273 161 E C -1.285 175.382 176.600 0.113 0.000 0.918 161 E CA -0.776 55.707 56.400 0.139 0.000 0.773 161 E CB 2.237 32.027 29.700 0.150 0.000 1.275 161 E HN 0.328 nan 8.360 nan 0.000 0.451 162 S N 0.539 116.311 115.700 0.120 0.000 2.549 162 S HA 0.543 5.015 4.470 0.002 0.000 0.280 162 S C -1.119 173.559 174.600 0.129 0.000 1.109 162 S CA -0.722 57.542 58.200 0.107 0.000 0.905 162 S CB 1.909 65.162 63.200 0.089 0.000 1.081 162 S HN 0.424 nan 8.310 nan 0.000 0.477 163 V N 2.044 122.034 119.914 0.126 0.000 2.604 163 V HA 0.504 4.625 4.120 0.002 0.000 0.305 163 V C 0.308 176.486 176.094 0.139 0.000 1.043 163 V CA -0.720 61.673 62.300 0.155 0.000 0.888 163 V CB 2.025 33.942 31.823 0.156 0.000 0.995 163 V HN 0.922 nan 8.190 nan 0.000 0.429 164 T N 3.100 117.736 114.554 0.136 0.000 2.813 164 T HA 0.232 4.584 4.350 0.002 0.000 0.297 164 T C 0.223 175.007 174.700 0.141 0.000 1.036 164 T CA -0.309 61.849 62.100 0.097 0.000 1.044 164 T CB 0.582 69.476 68.868 0.042 0.000 0.993 164 T HN 0.731 nan 8.240 nan 0.000 0.535 165 E N 0.817 121.063 120.200 0.077 0.000 2.392 165 E HA 0.088 4.440 4.350 0.002 0.000 0.256 165 E C 0.196 176.744 176.600 -0.086 0.000 1.145 165 E CA -0.382 56.064 56.400 0.077 0.000 0.929 165 E CB 0.491 30.215 29.700 0.040 0.000 0.998 165 E HN 0.473 nan 8.360 nan 0.000 0.442 166 Q N 1.653 121.323 119.800 -0.217 0.000 2.286 166 Q HA -0.098 4.244 4.340 0.002 0.000 0.290 166 Q C -0.808 174.979 176.000 -0.355 0.000 1.049 166 Q CA 0.150 55.571 55.803 -0.637 0.000 0.923 166 Q CB 0.456 28.884 28.738 -0.516 0.000 1.183 166 Q HN 0.349 nan 8.270 nan 0.000 0.383 167 D N 1.216 121.396 120.400 -0.367 0.000 2.417 167 D HA -0.031 4.610 4.640 0.002 0.000 0.250 167 D C 0.787 176.972 176.300 -0.192 0.000 1.166 167 D CA 0.406 54.274 54.000 -0.219 0.000 0.881 167 D CB 0.847 41.533 40.800 -0.191 0.000 1.164 167 D HN 0.571 nan 8.370 nan 0.000 0.467 168 S N 3.422 119.040 115.700 -0.136 0.000 2.507 168 S HA -0.100 4.371 4.470 0.002 0.000 0.235 168 S C 1.328 175.862 174.600 -0.109 0.000 0.988 168 S CA 0.415 58.544 58.200 -0.118 0.000 0.944 168 S CB 0.009 63.162 63.200 -0.078 0.000 0.762 168 S HN 0.380 nan 8.310 nan 0.000 0.526 169 K N 2.165 122.503 120.400 -0.103 0.000 2.102 169 K HA 0.080 4.401 4.320 0.002 0.000 0.206 169 K C 1.303 177.842 176.600 -0.101 0.000 1.031 169 K CA 1.529 57.764 56.287 -0.086 0.000 0.962 169 K CB -0.813 31.647 32.500 -0.067 0.000 0.811 169 K HN 0.652 nan 8.250 nan 0.000 0.453 170 D N -0.472 119.861 120.400 -0.112 0.000 2.349 170 D HA 0.077 4.718 4.640 0.002 0.000 0.214 170 D C -0.208 175.992 176.300 -0.167 0.000 1.063 170 D CA -0.014 53.916 54.000 -0.117 0.000 0.847 170 D CB 0.415 41.164 40.800 -0.085 0.000 0.933 170 D HN -0.075 nan 8.370 nan 0.000 0.513 171 S N -0.962 114.612 115.700 -0.210 0.000 3.445 171 S HA -0.210 4.261 4.470 0.002 0.000 0.319 171 S C 0.610 175.044 174.600 -0.277 0.000 1.209 171 S CA 1.121 59.153 58.200 -0.279 0.000 0.934 171 S CB -2.603 60.407 63.200 -0.315 0.000 0.999 171 S HN 0.848 nan 8.310 nan 0.000 0.582 172 T N -1.629 112.772 114.554 -0.255 0.000 2.910 172 T HA 0.779 5.131 4.350 0.002 0.000 0.279 172 T C -0.410 174.002 174.700 -0.480 0.000 0.989 172 T CA -0.643 61.344 62.100 -0.188 0.000 0.968 172 T CB 1.136 69.948 68.868 -0.094 0.000 1.135 172 T HN 0.158 nan 8.240 nan 0.000 0.562 173 Y N -0.913 119.131 120.300 -0.427 0.000 2.570 173 Y HA 0.670 5.221 4.550 0.002 0.000 0.345 173 Y C 0.279 175.676 175.900 -0.837 0.000 1.014 173 Y CA -0.920 56.820 58.100 -0.599 0.000 1.063 173 Y CB 2.690 40.722 38.460 -0.714 0.000 1.272 173 Y HN 0.765 nan 8.280 nan 0.000 0.477 174 S N 1.949 117.518 115.700 -0.219 0.000 2.548 174 S HA 0.733 5.204 4.470 0.002 0.000 0.286 174 S C -1.704 173.037 174.600 0.236 0.000 1.098 174 S CA -0.759 57.466 58.200 0.042 0.000 0.930 174 S CB 1.802 65.041 63.200 0.065 0.000 1.070 174 S HN 0.574 nan 8.310 nan 0.000 0.480 175 L N 1.734 123.197 121.223 0.400 0.000 2.431 175 L HA 0.776 5.117 4.340 0.002 0.000 0.266 175 L C -0.916 176.100 176.870 0.243 0.000 0.978 175 L CA -0.151 54.884 54.840 0.326 0.000 0.822 175 L CB 2.088 44.380 42.059 0.388 0.000 1.310 175 L HN 0.663 nan 8.230 nan 0.000 0.409 176 S N 2.421 118.241 115.700 0.200 0.000 2.519 176 S HA 0.655 5.127 4.470 0.002 0.000 0.309 176 S C -1.043 173.683 174.600 0.209 0.000 1.100 176 S CA -0.386 57.933 58.200 0.199 0.000 1.059 176 S CB 1.486 64.782 63.200 0.159 0.000 1.008 176 S HN 0.675 nan 8.310 nan 0.000 0.478 177 S N 3.470 119.332 115.700 0.269 0.000 2.502 177 S HA 0.669 5.140 4.470 0.002 0.000 0.304 177 S C -0.903 173.987 174.600 0.483 0.000 1.097 177 S CA -0.417 57.995 58.200 0.354 0.000 1.045 177 S CB 1.245 64.679 63.200 0.389 0.000 1.019 177 S HN 0.694 nan 8.310 nan 0.000 0.481 178 T N 5.367 120.114 114.554 0.321 0.000 2.772 178 T HA 0.423 4.775 4.350 0.002 0.000 0.288 178 T C -0.658 174.008 174.700 -0.056 0.000 0.994 178 T CA -0.410 61.790 62.100 0.168 0.000 0.951 178 T CB 0.868 69.780 68.868 0.074 0.000 0.933 178 T HN 0.591 nan 8.240 nan 0.000 0.447 179 L N 4.133 125.090 121.223 -0.444 0.000 2.276 179 L HA 0.594 4.935 4.340 0.002 0.000 0.286 179 L C -0.261 176.388 176.870 -0.368 0.000 1.061 179 L CA 0.297 54.691 54.840 -0.745 0.000 0.807 179 L CB 0.929 41.984 42.059 -1.673 0.000 1.177 179 L HN 0.541 nan 8.230 nan 0.000 0.429 180 T N 6.799 121.224 114.554 -0.215 0.000 2.786 180 T HA 0.670 5.021 4.350 0.002 0.000 0.283 180 T C -0.402 174.251 174.700 -0.078 0.000 0.992 180 T CA -0.323 61.700 62.100 -0.129 0.000 0.954 180 T CB 0.762 69.582 68.868 -0.081 0.000 0.934 180 T HN 0.492 nan 8.240 nan 0.000 0.440 181 L N 1.934 123.123 121.223 -0.057 0.000 2.350 181 L HA 0.636 4.977 4.340 0.002 0.000 0.260 181 L C 0.639 177.509 176.870 -0.000 0.000 1.015 181 L CA -1.241 53.606 54.840 0.012 0.000 0.821 181 L CB 2.271 44.398 42.059 0.114 0.000 1.370 181 L HN 0.688 nan 8.230 nan 0.000 0.416 182 S N -0.276 115.437 115.700 0.022 0.000 2.600 182 S HA 0.137 4.609 4.470 0.002 0.000 0.265 182 S C 0.837 175.462 174.600 0.042 0.000 1.325 182 S CA -0.366 57.842 58.200 0.013 0.000 1.002 182 S CB 1.345 64.552 63.200 0.013 0.000 0.921 182 S HN 0.775 nan 8.310 nan 0.000 0.554 183 K N 0.945 121.363 120.400 0.030 0.000 2.032 183 K HA -0.152 4.169 4.320 0.002 0.000 0.209 183 K C 2.256 178.911 176.600 0.093 0.000 1.048 183 K CA 1.414 57.744 56.287 0.071 0.000 0.927 183 K CB -0.988 31.535 32.500 0.038 0.000 0.712 183 K HN 0.767 nan 8.250 nan 0.000 0.441 184 A N 1.783 124.628 122.820 0.041 0.000 1.873 184 A HA -0.246 4.076 4.320 0.002 0.000 0.218 184 A C 1.840 179.411 177.584 -0.022 0.000 1.193 184 A CA 2.248 54.292 52.037 0.011 0.000 0.629 184 A CB -0.887 18.113 19.000 -0.001 0.000 0.826 184 A HN 0.448 nan 8.150 nan 0.000 0.447 185 D N -1.987 118.400 120.400 -0.021 0.000 2.117 185 D HA -0.153 4.488 4.640 0.002 0.000 0.197 185 D C 1.699 177.926 176.300 -0.121 0.000 0.987 185 D CA 1.546 55.479 54.000 -0.111 0.000 0.829 185 D CB -0.448 40.346 40.800 -0.010 0.000 0.961 185 D HN 0.580 nan 8.370 nan 0.000 0.460 186 Y N 2.071 122.348 120.300 -0.039 0.000 2.128 186 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 186 Y C 1.949 177.897 175.900 0.080 0.000 1.154 186 Y CA 1.527 59.669 58.100 0.070 0.000 1.149 186 Y CB 0.003 38.456 38.460 -0.012 0.000 0.976 186 Y HN -0.092 nan 8.280 nan 0.000 0.505 187 E N 0.226 120.398 120.200 -0.046 0.000 2.268 187 E HA -0.140 4.211 4.350 0.002 0.000 0.195 187 E C 1.467 177.994 176.600 -0.123 0.000 0.995 187 E CA 0.903 57.243 56.400 -0.100 0.000 0.836 187 E CB -0.192 29.507 29.700 -0.002 0.000 0.763 187 E HN 0.507 nan 8.360 nan 0.000 0.491 188 K N 0.191 120.468 120.400 -0.205 0.000 2.476 188 K HA 0.085 4.407 4.320 0.002 0.000 0.196 188 K C -0.044 176.463 176.600 -0.155 0.000 1.025 188 K CA 0.138 56.298 56.287 -0.212 0.000 1.138 188 K CB 0.211 32.556 32.500 -0.259 0.000 0.860 188 K HN 0.225 nan 8.250 nan 0.000 0.515 189 H N -1.692 117.350 119.070 -0.046 0.000 2.946 189 H HA 0.195 4.752 4.556 0.002 0.000 0.365 189 H C 0.402 175.676 175.328 -0.090 0.000 1.197 189 H CA -0.872 55.114 56.048 -0.104 0.000 1.131 189 H CB 2.338 31.984 29.762 -0.193 0.000 1.849 189 H HN -0.209 nan 8.280 nan 0.000 0.555 190 K N 0.656 121.052 120.400 -0.008 0.000 2.353 190 K HA 0.212 4.533 4.320 0.002 0.000 0.206 190 K C -0.486 176.084 176.600 -0.049 0.000 1.191 190 K CA 0.371 56.656 56.287 -0.004 0.000 0.897 190 K CB 0.901 33.393 32.500 -0.012 0.000 1.283 190 K HN 0.269 nan 8.250 nan 0.000 0.477 191 V N 3.239 123.029 119.914 -0.206 0.000 2.348 191 V HA 0.250 4.371 4.120 0.002 0.000 0.270 191 V C -1.169 174.653 176.094 -0.454 0.000 1.037 191 V CA -0.587 61.569 62.300 -0.240 0.000 0.872 191 V CB 0.308 32.030 31.823 -0.169 0.000 1.002 191 V HN 0.133 nan 8.190 nan 0.000 0.464 192 Y N 3.291 123.339 120.300 -0.420 0.000 2.335 192 Y HA 0.538 5.090 4.550 0.002 0.000 0.339 192 Y C 0.638 176.410 175.900 -0.214 0.000 0.987 192 Y CA -0.583 57.326 58.100 -0.318 0.000 1.140 192 Y CB 1.188 39.346 38.460 -0.503 0.000 1.173 192 Y HN 0.628 nan 8.280 nan 0.000 0.486 193 E N 1.986 122.240 120.200 0.090 0.000 2.266 193 E HA 0.480 4.831 4.350 0.002 0.000 0.268 193 E C -1.430 175.179 176.600 0.015 0.000 0.879 193 E CA -1.002 55.422 56.400 0.040 0.000 0.762 193 E CB 2.475 32.154 29.700 -0.035 0.000 1.199 193 E HN 0.533 nan 8.360 nan 0.000 0.422 194 c N 2.820 121.302 118.600 -0.196 0.000 2.291 194 c HA 0.311 4.883 4.570 0.002 0.000 0.322 194 c C -0.215 173.681 174.090 -0.324 0.000 1.205 194 c CA -0.315 55.686 56.329 -0.547 0.000 1.495 194 c CB -0.412 41.701 42.510 -0.663 0.000 2.127 194 c HN 0.808 nan 8.230 nan 0.000 0.452 195 E N 4.208 124.240 120.200 -0.279 0.000 2.175 195 E HA 0.617 4.969 4.350 0.002 0.000 0.278 195 E C -1.240 175.245 176.600 -0.192 0.000 0.969 195 E CA -0.331 55.960 56.400 -0.182 0.000 0.796 195 E CB 1.452 31.079 29.700 -0.121 0.000 1.104 195 E HN 0.625 nan 8.360 nan 0.000 0.395 196 V N 3.789 123.606 119.914 -0.162 0.000 2.540 196 V HA 0.347 4.469 4.120 0.002 0.000 0.302 196 V C -0.342 175.687 176.094 -0.109 0.000 1.035 196 V CA -0.655 61.552 62.300 -0.156 0.000 0.873 196 V CB 2.087 33.803 31.823 -0.179 0.000 0.992 196 V HN 0.733 nan 8.190 nan 0.000 0.428 197 T N 4.632 119.129 114.554 -0.094 0.000 2.807 197 T HA 0.605 4.956 4.350 0.002 0.000 0.279 197 T C -0.911 173.776 174.700 -0.022 0.000 0.993 197 T CA -0.357 61.709 62.100 -0.058 0.000 0.970 197 T CB 0.683 69.514 68.868 -0.061 0.000 0.950 197 T HN 0.790 nan 8.240 nan 0.000 0.441 198 H N 1.612 120.605 119.070 -0.128 0.000 3.094 198 H HA 0.175 4.732 4.556 0.002 0.000 0.346 198 H C 0.435 175.720 175.328 -0.072 0.000 1.238 198 H CA -0.427 55.541 56.048 -0.133 0.000 1.209 198 H CB 1.960 31.606 29.762 -0.194 0.000 1.911 198 H HN 0.688 nan 8.280 nan 0.000 0.540 199 Q N 2.372 121.828 119.800 -0.573 0.000 2.197 199 Q HA -0.090 4.252 4.340 0.002 0.000 0.207 199 Q C 1.365 177.315 176.000 -0.083 0.000 0.984 199 Q CA 1.987 57.606 55.803 -0.306 0.000 0.869 199 Q CB -0.174 28.355 28.738 -0.347 0.000 0.906 199 Q HN 0.803 nan 8.270 nan 0.000 0.426 200 G N -0.073 108.810 108.800 0.138 0.000 2.744 200 G HA2 0.100 4.061 3.960 0.002 0.000 0.211 200 G HA3 0.100 4.061 3.960 0.002 0.000 0.211 200 G C 0.223 175.214 174.900 0.152 0.000 1.143 200 G CA -0.136 45.114 45.100 0.250 0.000 0.788 200 G HN 0.169 nan 8.290 nan 0.000 0.534 201 L N 1.220 122.512 121.223 0.115 0.000 2.313 201 L HA 0.236 4.577 4.340 0.002 0.000 0.283 201 L C 1.741 178.620 176.870 0.016 0.000 1.013 201 L CA -0.536 54.332 54.840 0.046 0.000 0.816 201 L CB 2.030 44.104 42.059 0.025 0.000 1.236 201 L HN 0.158 nan 8.230 nan 0.000 0.419 202 S N 0.713 116.417 115.700 0.007 0.000 2.419 202 S HA -0.080 4.391 4.470 0.002 0.000 0.233 202 S C 0.776 175.368 174.600 -0.012 0.000 1.016 202 S CA 0.821 59.020 58.200 -0.003 0.000 0.974 202 S CB 0.061 63.260 63.200 -0.003 0.000 0.786 202 S HN 0.611 nan 8.310 nan 0.000 0.492 203 S N 0.492 116.182 115.700 -0.016 0.000 2.570 203 S HA 0.612 5.083 4.470 0.002 0.000 0.270 203 S C -3.236 171.345 174.600 -0.031 0.000 1.149 203 S CA -1.515 56.670 58.200 -0.024 0.000 0.837 203 S CB 1.079 64.264 63.200 -0.024 0.000 1.124 203 S HN 0.055 nan 8.310 nan 0.000 0.465 204 P HA 0.127 nan 4.420 nan 0.000 0.264 204 P C -1.068 176.196 177.300 -0.061 0.000 1.193 204 P CA -0.126 62.942 63.100 -0.053 0.000 0.763 204 P CB 0.465 32.132 31.700 -0.055 0.000 0.810 205 V N 4.627 124.496 119.914 -0.076 0.000 2.439 205 V HA 0.377 4.498 4.120 0.002 0.000 0.282 205 V C -0.292 175.740 176.094 -0.103 0.000 1.039 205 V CA 0.227 62.475 62.300 -0.087 0.000 0.913 205 V CB 1.242 33.005 31.823 -0.100 0.000 0.983 205 V HN 0.499 nan 8.190 nan 0.000 0.460 206 T N 7.440 121.938 114.554 -0.093 0.000 2.812 206 T HA 0.544 4.896 4.350 0.002 0.000 0.282 206 T C -0.831 173.817 174.700 -0.087 0.000 0.990 206 T CA -0.699 61.343 62.100 -0.096 0.000 0.960 206 T CB 1.114 69.936 68.868 -0.076 0.000 0.948 206 T HN 0.599 nan 8.240 nan 0.000 0.438 207 K N 2.468 122.812 120.400 -0.093 0.000 2.292 207 K HA 0.788 5.109 4.320 0.002 0.000 0.257 207 K C -0.332 176.274 176.600 0.010 0.000 0.940 207 K CA -0.689 55.567 56.287 -0.053 0.000 0.811 207 K CB 2.034 34.484 32.500 -0.084 0.000 1.120 207 K HN 0.826 nan 8.250 nan 0.000 0.428 208 S N 1.153 116.896 115.700 0.072 0.000 2.672 208 S HA 0.835 5.306 4.470 0.002 0.000 0.271 208 S C -1.116 173.625 174.600 0.235 0.000 1.171 208 S CA -0.915 57.347 58.200 0.105 0.000 0.817 208 S CB 1.216 64.409 63.200 -0.011 0.000 1.150 208 S HN 0.508 nan 8.310 nan 0.000 0.478 209 F N -1.106 118.930 119.950 0.143 0.000 2.713 209 F HA 0.772 5.301 4.527 0.002 0.000 0.311 209 F C -1.679 174.222 175.800 0.167 0.000 1.141 209 F CA -1.143 56.937 58.000 0.132 0.000 0.939 209 F CB 0.722 39.804 39.000 0.138 0.000 1.325 209 F HN 0.552 nan 8.300 nan 0.000 0.453 210 N N 1.252 120.139 118.700 0.311 0.000 2.424 210 N HA 0.347 5.089 4.740 0.002 0.000 0.271 210 N C -0.947 174.777 175.510 0.357 0.000 0.985 210 N CA -0.904 52.267 53.050 0.202 0.000 0.921 210 N CB 1.525 40.087 38.487 0.125 0.000 1.149 210 N HN 0.708 nan 8.380 nan 0.000 0.492 211 R N 1.659 122.353 120.500 0.324 0.000 2.697 211 R HA 0.109 4.450 4.340 0.002 0.000 0.265 211 R C 0.973 177.377 176.300 0.172 0.000 1.009 211 R CA 1.252 57.528 56.100 0.293 0.000 1.099 211 R CB -0.051 30.262 30.300 0.021 0.000 0.965 211 R HN 0.823 nan 8.270 nan 0.000 0.428 212 G N 2.431 111.328 108.800 0.162 0.000 2.270 212 G HA2 -0.393 3.569 3.960 0.002 0.000 0.268 212 G HA3 -0.393 3.569 3.960 0.002 0.000 0.268 212 G C 0.104 175.063 174.900 0.097 0.000 0.982 212 G CA 0.768 45.932 45.100 0.107 0.000 0.628 212 G HN 0.739 nan 8.290 nan 0.000 0.544 213 E N 0.453 120.727 120.200 0.123 0.000 2.328 213 E HA 0.458 4.809 4.350 0.002 0.000 0.265 213 E C 0.383 177.034 176.600 0.085 0.000 1.057 213 E CA -0.020 56.440 56.400 0.100 0.000 0.916 213 E CB 0.001 29.772 29.700 0.120 0.000 0.993 213 E HN 0.373 nan 8.360 nan 0.000 0.446 214 C N 0.000 119.337 119.300 0.062 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.047 59.018 0.049 0.000 1.963 214 C CB 0.000 27.766 27.740 0.043 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568