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 1bgx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAI MSASPGEKVT MTcSASSXSV SYMYWYQQKP GSSPRLLIYD DATA SEQUENCE STNLASGVPV RFSGSGSGTS YSLTISRMEA EDAATYYcQQ WSTYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.377 176.300 0.128 0.000 2.045 1 D CA 0.000 54.087 54.000 0.144 0.000 0.868 1 D CB 0.000 40.866 40.800 0.110 0.000 0.688 2 I N 2.109 122.763 120.570 0.141 0.000 2.612 2 I HA 0.205 4.378 4.170 0.006 0.000 0.295 2 I C 0.734 176.833 176.117 -0.030 0.000 1.011 2 I CA -0.006 61.236 61.300 -0.097 0.000 1.326 2 I CB 1.237 38.977 38.000 -0.433 0.000 1.427 2 I HN 0.263 nan 8.210 nan 0.000 0.537 3 Q N 4.872 124.640 119.800 -0.053 0.000 2.271 3 Q HA 0.467 4.810 4.340 0.006 0.000 0.258 3 Q C -1.405 174.574 176.000 -0.035 0.000 0.936 3 Q CA -0.836 54.968 55.803 0.001 0.000 0.909 3 Q CB 1.071 29.816 28.738 0.012 0.000 1.253 3 Q HN 0.430 nan 8.270 nan 0.000 0.440 4 M N 2.822 122.431 119.600 0.015 0.000 2.180 4 M HA 0.382 4.865 4.480 0.006 0.000 0.350 4 M C -0.932 175.394 176.300 0.042 0.000 1.125 4 M CA -0.268 55.035 55.300 0.006 0.000 1.031 4 M CB 1.368 33.991 32.600 0.038 0.000 1.623 4 M HN 0.515 nan 8.290 nan 0.000 0.451 5 T N 3.190 117.765 114.554 0.035 0.000 2.928 5 T HA 0.438 4.791 4.350 0.006 0.000 0.296 5 T C -0.413 174.327 174.700 0.067 0.000 1.000 5 T CA -0.736 61.397 62.100 0.054 0.000 0.989 5 T CB 1.773 70.667 68.868 0.042 0.000 1.005 5 T HN 0.489 nan 8.240 nan 0.000 0.442 6 Q N 2.075 121.928 119.800 0.088 0.000 2.314 6 Q HA 0.548 4.891 4.340 0.006 0.000 0.259 6 Q C -0.366 175.694 176.000 0.099 0.000 0.951 6 Q CA -0.720 55.151 55.803 0.113 0.000 0.909 6 Q CB 1.320 30.143 28.738 0.142 0.000 1.236 6 Q HN 0.758 nan 8.270 nan 0.000 0.444 7 S N 2.785 118.545 115.700 0.099 0.000 2.456 7 S HA 0.666 5.139 4.470 0.006 0.000 0.316 7 S C -2.369 172.272 174.600 0.069 0.000 1.089 7 S CA -1.261 56.982 58.200 0.072 0.000 1.101 7 S CB 1.469 64.703 63.200 0.057 0.000 0.995 7 S HN 0.370 nan 8.310 nan 0.000 0.468 8 P HA 0.598 nan 4.420 nan 0.000 0.325 8 P C 0.526 177.860 177.300 0.058 0.000 1.298 8 P CA -0.638 62.490 63.100 0.047 0.000 0.771 8 P CB 1.130 32.848 31.700 0.030 0.000 1.389 9 A N -0.515 122.334 122.820 0.048 0.000 1.982 9 A HA 0.292 4.615 4.320 0.006 0.000 0.217 9 A C 1.132 178.746 177.584 0.051 0.000 1.457 9 A CA 0.593 52.661 52.037 0.052 0.000 0.654 9 A CB -0.876 18.150 19.000 0.043 0.000 1.150 9 A HN 0.433 nan 8.150 nan 0.000 0.509 10 I N 1.536 122.129 120.570 0.039 0.000 2.336 10 I HA 0.482 4.656 4.170 0.006 0.000 0.292 10 I C -0.332 175.810 176.117 0.041 0.000 0.991 10 I CA -0.068 61.258 61.300 0.044 0.000 1.227 10 I CB 1.323 39.341 38.000 0.030 0.000 1.366 10 I HN 0.586 nan 8.210 nan 0.000 0.466 11 M N 4.247 123.879 119.600 0.055 0.000 2.465 11 M HA 0.650 5.133 4.480 0.006 0.000 0.284 11 M C -1.235 175.105 176.300 0.067 0.000 1.212 11 M CA -0.584 54.746 55.300 0.049 0.000 0.910 11 M CB 2.401 35.018 32.600 0.029 0.000 1.725 11 M HN 0.444 nan 8.290 nan 0.000 0.477 12 S N 1.241 116.984 115.700 0.072 0.000 2.566 12 S HA 1.034 5.507 4.470 0.006 0.000 0.298 12 S C -0.802 173.833 174.600 0.058 0.000 1.083 12 S CA -0.411 57.843 58.200 0.090 0.000 0.978 12 S CB 2.200 65.495 63.200 0.159 0.000 1.073 12 S HN 1.381 nan 8.310 nan 0.000 0.491 13 A N 1.375 124.221 122.820 0.043 0.000 2.520 13 A HA 0.792 5.116 4.320 0.006 0.000 0.298 13 A C -0.306 177.280 177.584 0.003 0.000 1.051 13 A CA -0.782 51.263 52.037 0.013 0.000 0.690 13 A CB 1.438 20.430 19.000 -0.013 0.000 1.281 13 A HN 0.799 nan 8.150 nan 0.000 0.402 14 S N 1.519 117.215 115.700 -0.008 0.000 2.632 14 S HA 0.560 5.034 4.470 0.006 0.000 0.271 14 S C -2.586 172.001 174.600 -0.023 0.000 1.260 14 S CA -0.872 57.316 58.200 -0.020 0.000 1.010 14 S CB 0.693 63.881 63.200 -0.021 0.000 0.965 14 S HN 0.519 nan 8.310 nan 0.000 0.534 15 P HA 0.272 nan 4.420 nan 0.000 0.269 15 P C 0.710 177.998 177.300 -0.021 0.000 1.252 15 P CA 0.772 63.861 63.100 -0.019 0.000 0.780 15 P CB 0.256 31.946 31.700 -0.016 0.000 0.829 16 G N 2.289 111.074 108.800 -0.025 0.000 2.296 16 G HA2 -0.150 3.813 3.960 0.006 0.000 0.188 16 G HA3 -0.150 3.813 3.960 0.006 0.000 0.188 16 G C 0.149 175.027 174.900 -0.038 0.000 1.000 16 G CA -0.459 44.624 45.100 -0.028 0.000 0.672 16 G HN 0.471 nan 8.290 nan 0.000 0.483 17 E N 0.284 120.458 120.200 -0.043 0.000 2.342 17 E HA 0.440 4.793 4.350 0.006 0.000 0.257 17 E C -0.165 176.390 176.600 -0.076 0.000 1.150 17 E CA -0.507 55.863 56.400 -0.051 0.000 0.926 17 E CB 0.940 30.615 29.700 -0.042 0.000 1.074 17 E HN 0.123 nan 8.360 nan 0.000 0.449 18 K N 1.673 122.025 120.400 -0.079 0.000 2.281 18 K HA 0.253 4.577 4.320 0.006 0.000 0.272 18 K C -1.152 175.376 176.600 -0.121 0.000 1.048 18 K CA -0.342 55.881 56.287 -0.107 0.000 0.898 18 K CB 0.727 33.174 32.500 -0.088 0.000 1.128 18 K HN 0.197 nan 8.250 nan 0.000 0.460 19 V N 2.941 122.753 119.914 -0.171 0.000 2.617 19 V HA 0.428 4.551 4.120 0.006 0.000 0.298 19 V C -0.062 175.906 176.094 -0.210 0.000 1.048 19 V CA -0.497 61.693 62.300 -0.184 0.000 0.964 19 V CB 1.751 33.440 31.823 -0.224 0.000 1.004 19 V HN 0.814 nan 8.190 nan 0.000 0.466 20 T N 5.482 119.930 114.554 -0.176 0.000 3.032 20 T HA 0.667 5.020 4.350 0.006 0.000 0.312 20 T C -0.677 173.940 174.700 -0.139 0.000 1.078 20 T CA -0.546 61.454 62.100 -0.167 0.000 1.028 20 T CB 1.384 70.186 68.868 -0.111 0.000 1.091 20 T HN 0.796 nan 8.240 nan 0.000 0.457 21 M N 0.571 120.079 119.600 -0.153 0.000 2.470 21 M HA 0.816 5.299 4.480 0.006 0.000 0.285 21 M C -1.421 174.899 176.300 0.034 0.000 1.213 21 M CA -0.749 54.511 55.300 -0.067 0.000 0.901 21 M CB 2.448 34.982 32.600 -0.109 0.000 1.718 21 M HN 0.404 nan 8.290 nan 0.000 0.469 22 T N 0.903 115.544 114.554 0.145 0.000 2.906 22 T HA 0.600 4.953 4.350 0.006 0.000 0.295 22 T C -1.537 173.342 174.700 0.297 0.000 1.061 22 T CA -0.652 61.592 62.100 0.240 0.000 1.000 22 T CB 1.918 70.868 68.868 0.137 0.000 1.103 22 T HN 0.870 nan 8.240 nan 0.000 0.486 23 c N 2.369 121.164 118.600 0.324 0.000 2.340 23 c HA 0.804 5.378 4.570 0.006 0.000 0.323 23 c C -0.254 173.915 174.090 0.132 0.000 1.260 23 c CA -0.156 56.273 56.329 0.168 0.000 1.464 23 c CB -0.416 42.081 42.510 -0.020 0.000 2.156 23 c HN 0.909 nan 8.230 nan 0.000 0.476 24 S N 3.084 118.831 115.700 0.078 0.000 2.566 24 S HA 0.935 5.409 4.470 0.006 0.000 0.298 24 S C -0.254 174.349 174.600 0.005 0.000 1.083 24 S CA -0.376 57.858 58.200 0.058 0.000 0.978 24 S CB 1.812 65.043 63.200 0.051 0.000 1.073 24 S HN 1.191 nan 8.310 nan 0.000 0.491 25 A N 0.968 123.780 122.820 -0.014 0.000 2.387 25 A HA 0.766 5.089 4.320 0.006 0.000 0.298 25 A C 1.018 178.569 177.584 -0.055 0.000 1.165 25 A CA -0.217 51.775 52.037 -0.075 0.000 0.814 25 A CB 0.684 19.602 19.000 -0.137 0.000 1.357 25 A HN 0.851 nan 8.150 nan 0.000 0.443 26 S N -0.364 115.289 115.700 -0.079 0.000 2.388 26 S HA 0.069 4.542 4.470 0.006 0.000 0.223 26 S C 1.070 175.639 174.600 -0.052 0.000 1.034 26 S CA 1.039 59.207 58.200 -0.054 0.000 0.963 26 S CB -0.656 62.513 63.200 -0.052 0.000 0.827 26 S HN 1.520 nan 8.310 nan 0.000 0.481 30 V N 3.121 123.035 119.914 -0.000 0.000 2.472 30 V HA 0.823 4.947 4.120 0.006 0.000 0.290 30 V C -0.330 175.804 176.094 0.066 0.000 1.037 30 V CA 0.095 62.371 62.300 -0.039 0.000 0.908 30 V CB 1.751 33.533 31.823 -0.069 0.000 0.985 30 V HN 0.834 nan 8.190 nan 0.000 0.454 31 S N 6.493 122.142 115.700 -0.085 0.000 2.473 31 S HA 0.713 5.186 4.470 0.006 0.000 0.307 31 S C -1.154 173.298 174.600 -0.247 0.000 1.094 31 S CA -0.212 58.006 58.200 0.030 0.000 1.070 31 S CB 1.080 64.330 63.200 0.082 0.000 1.019 31 S HN 1.532 nan 8.310 nan 0.000 0.480 32 Y N 0.229 120.484 120.300 -0.075 0.000 2.512 32 Y HA -0.165 4.389 4.550 0.006 0.000 0.030 32 Y C -1.223 174.447 175.900 -0.384 0.000 1.706 32 Y CA -0.303 57.683 58.100 -0.190 0.000 1.415 32 Y CB -0.785 37.723 38.460 0.080 0.000 2.060 32 Y HN 0.560 nan 8.280 nan 0.000 0.255 33 M N 3.253 122.781 119.600 -0.119 0.000 2.572 33 M HA 0.714 5.198 4.480 0.006 0.000 0.299 33 M C -1.878 174.564 176.300 0.236 0.000 1.205 33 M CA -1.167 54.077 55.300 -0.094 0.000 0.876 33 M CB 1.474 33.854 32.600 -0.366 0.000 1.728 33 M HN 0.537 nan 8.290 nan 0.000 0.458 34 Y N 0.952 121.156 120.300 -0.159 0.000 2.377 34 Y HA 0.582 5.136 4.550 0.006 0.000 0.339 34 Y C -1.324 174.407 175.900 -0.281 0.000 1.011 34 Y CA -0.818 57.214 58.100 -0.114 0.000 1.093 34 Y CB 1.336 39.789 38.460 -0.011 0.000 1.201 34 Y HN 0.668 nan 8.280 nan 0.000 0.455 35 W N 3.030 124.296 121.300 -0.057 0.000 2.785 35 W HA 0.606 5.270 4.660 0.006 0.000 0.333 35 W C -1.350 175.061 176.519 -0.179 0.000 1.062 35 W CA -0.633 56.736 57.345 0.040 0.000 1.233 35 W CB 1.398 30.935 29.460 0.127 0.000 1.413 35 W HN 0.389 nan 8.180 nan 0.000 0.489 36 Y N 0.757 121.427 120.300 0.618 0.000 2.693 36 Y HA 0.594 5.147 4.550 0.005 0.000 0.331 36 Y C -0.222 175.898 175.900 0.367 0.000 1.092 36 Y CA -1.297 57.070 58.100 0.445 0.000 1.131 36 Y CB 2.195 40.913 38.460 0.431 0.000 1.318 36 Y HN 0.285 nan 8.280 nan 0.000 0.510 37 Q N 1.325 121.341 119.800 0.361 0.000 2.353 37 Q HA 0.320 4.664 4.340 0.006 0.000 0.275 37 Q C -2.035 174.000 176.000 0.058 0.000 1.029 37 Q CA -0.831 54.979 55.803 0.012 0.000 0.848 37 Q CB 2.591 31.273 28.738 -0.093 0.000 1.390 37 Q HN 0.686 nan 8.270 nan 0.000 0.401 38 Q N 1.919 121.703 119.800 -0.025 0.000 2.263 38 Q HA 0.454 4.797 4.340 0.006 0.000 0.262 38 Q C -1.786 174.203 176.000 -0.019 0.000 0.984 38 Q CA -0.201 55.622 55.803 0.033 0.000 0.813 38 Q CB 1.734 30.564 28.738 0.153 0.000 1.299 38 Q HN 0.689 nan 8.270 nan 0.000 0.428 39 K N 3.303 123.695 120.400 -0.014 0.000 2.118 39 K HA 0.534 4.858 4.320 0.006 0.000 0.264 39 K C -2.523 174.076 176.600 -0.001 0.000 1.000 39 K CA -1.415 54.863 56.287 -0.016 0.000 0.929 39 K CB 0.001 32.492 32.500 -0.015 0.000 1.021 39 K HN 0.494 nan 8.250 nan 0.000 0.463 40 P HA 0.202 nan 4.420 nan 0.000 0.268 40 P C 0.437 177.738 177.300 0.000 0.000 1.282 40 P CA 1.112 64.215 63.100 0.005 0.000 0.880 40 P CB -0.129 31.574 31.700 0.005 0.000 0.971 41 G N 1.690 110.491 108.800 0.002 0.000 2.186 41 G HA2 -0.025 3.938 3.960 0.006 0.000 0.130 41 G HA3 -0.025 3.938 3.960 0.006 0.000 0.130 41 G C -0.112 174.785 174.900 -0.006 0.000 1.031 41 G CA -0.005 45.093 45.100 -0.003 0.000 0.697 41 G HN 0.837 nan 8.290 nan 0.000 0.494 42 S N -1.713 113.985 115.700 -0.004 0.000 2.643 42 S HA 0.845 5.319 4.470 0.006 0.000 0.270 42 S C -0.307 174.289 174.600 -0.008 0.000 1.166 42 S CA 0.022 58.219 58.200 -0.006 0.000 0.815 42 S CB 1.687 64.885 63.200 -0.003 0.000 1.139 42 S HN 0.925 nan 8.310 nan 0.000 0.472 43 S N 2.650 118.343 115.700 -0.010 0.000 2.586 43 S HA 0.628 5.102 4.470 0.006 0.000 0.274 43 S C -2.498 172.101 174.600 -0.002 0.000 1.281 43 S CA -0.910 57.278 58.200 -0.020 0.000 1.035 43 S CB 0.486 63.671 63.200 -0.024 0.000 0.962 43 S HN 0.693 nan 8.310 nan 0.000 0.512 44 P HA 0.265 nan 4.420 nan 0.000 0.280 44 P C -0.525 176.832 177.300 0.096 0.000 1.244 44 P CA -0.460 62.664 63.100 0.040 0.000 0.784 44 P CB 0.659 32.340 31.700 -0.030 0.000 0.913 45 R N 2.972 123.572 120.500 0.167 0.000 3.084 45 R HA 0.564 4.907 4.340 0.006 0.000 0.234 45 R C -0.150 176.315 176.300 0.275 0.000 1.433 45 R CA -0.905 55.307 56.100 0.186 0.000 1.053 45 R CB -0.237 30.119 30.300 0.092 0.000 1.449 45 R HN 0.302 nan 8.270 nan 0.000 0.505 46 L N -0.974 120.345 121.223 0.161 0.000 2.439 46 L HA 0.525 4.869 4.340 0.006 0.000 0.259 46 L C 0.126 177.031 176.870 0.057 0.000 1.129 46 L CA -0.528 54.361 54.840 0.082 0.000 0.803 46 L CB -0.035 42.046 42.059 0.035 0.000 1.161 46 L HN 0.850 nan 8.230 nan 0.000 0.462 47 L N 0.060 121.313 121.223 0.049 0.000 3.057 47 L HA 0.416 4.759 4.340 0.006 0.000 0.167 47 L C -0.023 176.867 176.870 0.034 0.000 1.379 47 L CA -0.324 54.529 54.840 0.023 0.000 0.945 47 L CB 0.610 42.719 42.059 0.083 0.000 1.828 47 L HN 0.501 nan 8.230 nan 0.000 0.540 48 I N 0.285 120.915 120.570 0.100 0.000 2.525 48 I HA 0.249 4.423 4.170 0.006 0.000 0.301 48 I C -0.851 175.372 176.117 0.176 0.000 0.992 48 I CA -0.701 60.639 61.300 0.066 0.000 1.162 48 I CB 1.710 39.708 38.000 -0.004 0.000 1.332 48 I HN 0.211 nan 8.210 nan 0.000 0.458 49 Y N 1.596 121.939 120.300 0.071 0.000 2.675 49 Y HA 0.463 5.017 4.550 0.006 0.000 0.328 49 Y C -0.289 175.676 175.900 0.109 0.000 1.092 49 Y CA -1.822 56.295 58.100 0.030 0.000 1.190 49 Y CB -0.102 38.314 38.460 -0.073 0.000 1.350 49 Y HN 0.408 nan 8.280 nan 0.000 0.525 50 D N 1.545 122.183 120.400 0.397 0.000 3.988 50 D HA -0.088 4.555 4.640 0.006 0.000 0.201 50 D C 0.730 177.201 176.300 0.285 0.000 1.147 50 D CA 1.839 56.039 54.000 0.335 0.000 0.749 50 D CB 0.196 41.159 40.800 0.272 0.000 1.190 50 D HN 0.814 nan 8.370 nan 0.000 0.621 51 S N 0.956 116.863 115.700 0.346 0.000 1.637 51 S HA -0.297 4.176 4.470 0.006 0.000 0.232 51 S C 1.441 176.130 174.600 0.148 0.000 0.808 51 S CA 2.181 60.572 58.200 0.319 0.000 1.437 51 S CB -0.757 62.610 63.200 0.278 0.000 1.838 51 S HN 0.649 nan 8.310 nan 0.000 0.525 52 T N 1.859 116.428 114.554 0.026 0.000 3.425 52 T HA 0.178 4.531 4.350 0.006 0.000 0.225 52 T C 0.162 174.736 174.700 -0.209 0.000 0.992 52 T CA -0.003 62.061 62.100 -0.060 0.000 1.174 52 T CB -0.219 68.631 68.868 -0.029 0.000 1.240 52 T HN 0.525 nan 8.240 nan 0.000 0.350 53 N N 2.579 121.093 118.700 -0.312 0.000 2.265 53 N HA 0.081 4.824 4.740 0.006 0.000 0.231 53 N C -0.472 174.599 175.510 -0.731 0.000 1.266 53 N CA 0.444 53.228 53.050 -0.444 0.000 0.862 53 N CB 0.586 38.899 38.487 -0.290 0.000 1.100 53 N HN 0.323 nan 8.380 nan 0.000 0.439 54 L N 0.767 121.781 121.223 -0.348 0.000 2.357 54 L HA 0.446 4.790 4.340 0.006 0.000 0.273 54 L C 1.067 177.968 176.870 0.051 0.000 1.080 54 L CA -0.773 53.961 54.840 -0.178 0.000 0.803 54 L CB 1.005 43.024 42.059 -0.066 0.000 1.174 54 L HN 0.599 nan 8.230 nan 0.000 0.443 55 A N 1.368 124.268 122.820 0.133 0.000 2.336 55 A HA 0.236 4.559 4.320 0.006 0.000 0.278 55 A C 0.484 178.124 177.584 0.093 0.000 1.371 55 A CA -0.313 51.861 52.037 0.227 0.000 0.842 55 A CB 0.216 19.321 19.000 0.176 0.000 1.363 55 A HN 0.630 nan 8.150 nan 0.000 0.517 56 S N -0.472 115.260 115.700 0.053 0.000 2.611 56 S HA 0.429 4.903 4.470 0.006 0.000 0.317 56 S C 0.864 175.465 174.600 0.001 0.000 1.208 56 S CA 1.153 59.364 58.200 0.018 0.000 1.217 56 S CB -1.572 61.628 63.200 0.001 0.000 1.085 56 S HN 2.380 nan 8.310 nan 0.000 0.529 57 G N 3.376 112.175 108.800 -0.003 0.000 2.709 57 G HA2 -0.146 3.817 3.960 0.006 0.000 0.228 57 G HA3 -0.146 3.817 3.960 0.006 0.000 0.228 57 G C -0.134 174.743 174.900 -0.038 0.000 1.215 57 G CA -0.366 44.721 45.100 -0.022 0.000 1.003 57 G HN 1.836 nan 8.290 nan 0.000 0.584 58 V N 0.975 120.841 119.914 -0.081 0.000 3.619 58 V HA -0.075 4.049 4.120 0.006 0.000 0.515 58 V C -1.184 174.849 176.094 -0.103 0.000 0.682 58 V CA 0.738 62.948 62.300 -0.149 0.000 2.068 58 V CB -1.097 30.627 31.823 -0.164 0.000 2.485 58 V HN 1.302 nan 8.190 nan 0.000 0.512 59 P HA 0.281 nan 4.420 nan 0.000 0.271 59 P C 1.081 178.421 177.300 0.066 0.000 1.218 59 P CA 0.399 63.498 63.100 0.000 0.000 0.780 59 P CB 1.219 32.947 31.700 0.047 0.000 0.901 60 V N 1.365 121.314 119.914 0.058 0.000 2.828 60 V HA -0.250 3.874 4.120 0.006 0.000 0.260 60 V C 2.210 178.350 176.094 0.078 0.000 1.101 60 V CA 1.694 64.026 62.300 0.054 0.000 1.123 60 V CB -1.550 30.290 31.823 0.029 0.000 0.704 60 V HN 0.610 nan 8.190 nan 0.000 0.493 61 R N -0.933 119.642 120.500 0.126 0.000 2.189 61 R HA 0.086 4.430 4.340 0.006 0.000 0.218 61 R C 0.563 176.904 176.300 0.068 0.000 1.074 61 R CA 0.360 56.513 56.100 0.088 0.000 0.991 61 R CB -0.500 29.851 30.300 0.085 0.000 0.883 61 R HN 0.470 nan 8.270 nan 0.000 0.457 62 F N 2.177 122.091 119.950 -0.060 0.000 2.382 62 F HA 0.268 4.798 4.527 0.005 0.000 0.331 62 F C 0.557 176.294 175.800 -0.105 0.000 1.121 62 F CA 0.029 57.976 58.000 -0.088 0.000 1.183 62 F CB 1.525 40.478 39.000 -0.078 0.000 1.207 62 F HN 0.107 nan 8.300 nan 0.000 0.555 63 S N 0.318 116.018 115.700 -0.000 0.000 2.542 63 S HA 0.746 5.220 4.470 0.006 0.000 0.276 63 S C -0.721 173.817 174.600 -0.103 0.000 1.148 63 S CA -0.896 57.272 58.200 -0.053 0.000 0.886 63 S CB 1.147 64.308 63.200 -0.064 0.000 1.109 63 S HN 0.928 nan 8.310 nan 0.000 0.458 64 G N 0.084 108.833 108.800 -0.086 0.000 2.509 64 G HA2 0.805 4.768 3.960 0.006 0.000 0.328 64 G HA3 0.805 4.768 3.960 0.006 0.000 0.328 64 G C -0.766 174.119 174.900 -0.024 0.000 1.194 64 G CA -0.733 44.327 45.100 -0.067 0.000 0.967 64 G HN 1.218 nan 8.290 nan 0.000 0.488 65 S N -2.017 113.698 115.700 0.024 0.000 2.595 65 S HA 0.765 5.239 4.470 0.006 0.000 0.270 65 S C -0.518 174.096 174.600 0.024 0.000 1.145 65 S CA 0.641 58.848 58.200 0.011 0.000 0.825 65 S CB 1.228 64.412 63.200 -0.027 0.000 1.107 65 S HN 2.586 nan 8.310 nan 0.000 0.461 66 G N 0.920 109.667 108.800 -0.089 0.000 2.627 66 G HA2 0.410 4.373 3.960 0.006 0.000 0.680 66 G HA3 0.410 4.373 3.960 0.006 0.000 0.680 66 G C -0.806 173.714 174.900 -0.632 0.000 1.341 66 G CA 0.025 44.926 45.100 -0.331 0.000 0.835 66 G HN 1.461 nan 8.290 nan 0.000 0.643 67 S N 0.492 115.776 115.700 -0.693 0.000 2.582 67 S HA 0.826 5.300 4.470 0.006 0.000 0.287 67 S C 0.759 175.181 174.600 -0.296 0.000 1.146 67 S CA 1.386 59.292 58.200 -0.490 0.000 0.941 67 S CB 0.783 63.888 63.200 -0.159 0.000 1.115 67 S HN 2.951 nan 8.310 nan 0.000 0.458 68 G N 3.524 112.240 108.800 -0.140 0.000 3.146 68 G HA2 -0.234 3.730 3.960 0.006 0.000 0.242 68 G HA3 -0.234 3.730 3.960 0.006 0.000 0.242 68 G C 0.901 175.828 174.900 0.045 0.000 1.853 68 G CA 1.020 46.108 45.100 -0.019 0.000 1.465 68 G HN 1.723 nan 8.290 nan 0.000 0.537 69 T N -1.958 112.598 114.554 0.004 0.000 2.999 69 T HA 0.556 4.910 4.350 0.006 0.000 0.247 69 T C 0.854 175.601 174.700 0.080 0.000 1.012 69 T CA 1.420 63.545 62.100 0.043 0.000 1.048 69 T CB 0.616 69.491 68.868 0.011 0.000 1.020 69 T HN 1.004 nan 8.240 nan 0.000 0.478 70 S N 0.910 116.620 115.700 0.017 0.000 2.519 70 S HA 0.686 5.159 4.470 0.006 0.000 0.309 70 S C -1.836 172.758 174.600 -0.010 0.000 1.100 70 S CA -0.657 57.580 58.200 0.062 0.000 1.059 70 S CB 0.982 64.201 63.200 0.031 0.000 1.008 70 S HN 0.361 nan 8.310 nan 0.000 0.478 71 Y N 1.744 122.115 120.300 0.118 0.000 2.341 71 Y HA 0.548 5.101 4.550 0.006 0.000 0.338 71 Y C 0.620 176.706 175.900 0.310 0.000 0.965 71 Y CA -0.546 57.673 58.100 0.198 0.000 1.108 71 Y CB 1.756 40.348 38.460 0.220 0.000 1.180 71 Y HN 0.703 nan 8.280 nan 0.000 0.458 72 S N 3.112 119.020 115.700 0.346 0.000 2.634 72 S HA 0.816 5.289 4.470 0.006 0.000 0.296 72 S C -1.522 173.075 174.600 -0.005 0.000 1.104 72 S CA -0.882 57.452 58.200 0.222 0.000 0.920 72 S CB 2.138 65.380 63.200 0.071 0.000 1.111 72 S HN 0.553 nan 8.310 nan 0.000 0.493 73 L N 0.839 121.877 121.223 -0.308 0.000 2.346 73 L HA 0.845 5.189 4.340 0.006 0.000 0.276 73 L C -1.005 175.633 176.870 -0.386 0.000 1.006 73 L CA 0.140 54.643 54.840 -0.563 0.000 0.817 73 L CB 1.769 43.134 42.059 -1.157 0.000 1.272 73 L HN 0.876 nan 8.230 nan 0.000 0.421 74 T N 6.225 120.584 114.554 -0.324 0.000 2.879 74 T HA 0.640 4.994 4.350 0.006 0.000 0.290 74 T C -0.426 174.064 174.700 -0.350 0.000 0.993 74 T CA -0.140 61.790 62.100 -0.282 0.000 0.975 74 T CB 1.028 69.787 68.868 -0.182 0.000 0.981 74 T HN 0.513 nan 8.240 nan 0.000 0.439 75 I N 2.369 122.688 120.570 -0.418 0.000 2.433 75 I HA 0.287 4.461 4.170 0.006 0.000 0.292 75 I C 1.380 177.311 176.117 -0.311 0.000 1.001 75 I CA -0.701 60.277 61.300 -0.536 0.000 1.119 75 I CB 2.139 39.659 38.000 -0.801 0.000 1.289 75 I HN 0.768 nan 8.210 nan 0.000 0.438 76 S N 4.604 120.167 115.700 -0.228 0.000 2.421 76 S HA 0.113 4.586 4.470 0.006 0.000 0.224 76 S C 0.910 175.441 174.600 -0.114 0.000 1.035 76 S CA 0.196 58.313 58.200 -0.139 0.000 0.953 76 S CB 0.103 63.248 63.200 -0.092 0.000 0.810 76 S HN 0.630 nan 8.310 nan 0.000 0.497 77 R N 0.342 120.773 120.500 -0.115 0.000 2.476 77 R HA 0.611 4.955 4.340 0.006 0.000 0.305 77 R C -1.124 175.128 176.300 -0.080 0.000 0.965 77 R CA -0.570 55.487 56.100 -0.072 0.000 0.867 77 R CB 1.446 31.729 30.300 -0.029 0.000 1.176 77 R HN 0.311 nan 8.270 nan 0.000 0.447 78 M N 2.071 121.631 119.600 -0.067 0.000 2.367 78 M HA 0.442 4.926 4.480 0.006 0.000 0.339 78 M C -0.845 175.453 176.300 -0.003 0.000 1.177 78 M CA 0.328 55.599 55.300 -0.048 0.000 1.068 78 M CB 1.361 33.928 32.600 -0.056 0.000 1.602 78 M HN 0.661 nan 8.290 nan 0.000 0.457 79 E N 1.240 121.457 120.200 0.027 0.000 2.445 79 E HA 0.658 5.012 4.350 0.006 0.000 0.273 79 E C -0.411 176.208 176.600 0.032 0.000 0.961 79 E CA -0.458 55.962 56.400 0.033 0.000 0.807 79 E CB 1.716 31.448 29.700 0.053 0.000 1.362 79 E HN 0.759 nan 8.360 nan 0.000 0.453 80 A N 0.705 123.537 122.820 0.020 0.000 2.206 80 A HA -0.092 4.232 4.320 0.006 0.000 0.211 80 A C 1.164 178.761 177.584 0.021 0.000 1.158 80 A CA 0.863 52.906 52.037 0.010 0.000 0.761 80 A CB -0.206 18.792 19.000 -0.004 0.000 0.801 80 A HN 0.521 nan 8.150 nan 0.000 0.473 81 E N -0.855 119.369 120.200 0.039 0.000 2.498 81 E HA 0.031 4.384 4.350 0.006 0.000 0.203 81 E C -0.417 176.229 176.600 0.076 0.000 1.013 81 E CA 0.030 56.456 56.400 0.043 0.000 0.927 81 E CB -0.027 29.692 29.700 0.033 0.000 1.012 81 E HN 0.429 nan 8.360 nan 0.000 0.482 82 D N 1.707 122.178 120.400 0.118 0.000 2.354 82 D HA 0.100 4.743 4.640 0.006 0.000 0.209 82 D C 0.394 176.812 176.300 0.196 0.000 1.015 82 D CA 0.205 54.331 54.000 0.210 0.000 0.867 82 D CB 0.558 41.527 40.800 0.280 0.000 0.933 82 D HN 0.201 nan 8.370 nan 0.000 0.520 83 A N 1.058 123.947 122.820 0.115 0.000 2.473 83 A HA 0.512 4.835 4.320 0.006 0.000 0.282 83 A C 0.315 177.932 177.584 0.054 0.000 1.163 83 A CA 0.252 52.349 52.037 0.099 0.000 0.827 83 A CB -0.068 18.963 19.000 0.053 0.000 1.098 83 A HN 0.188 nan 8.150 nan 0.000 0.515 84 A N 2.298 125.145 122.820 0.046 0.000 2.467 84 A HA 0.783 5.107 4.320 0.006 0.000 0.301 84 A C -0.210 177.288 177.584 -0.144 0.000 1.126 84 A CA -0.469 51.517 52.037 -0.085 0.000 0.632 84 A CB 0.297 19.186 19.000 -0.184 0.000 1.331 84 A HN 0.752 nan 8.150 nan 0.000 0.482 85 T N 1.110 115.545 114.554 -0.198 0.000 2.799 85 T HA 0.599 4.953 4.350 0.006 0.000 0.286 85 T C -1.200 173.278 174.700 -0.371 0.000 0.973 85 T CA 0.461 62.445 62.100 -0.194 0.000 1.035 85 T CB 0.089 68.863 68.868 -0.158 0.000 0.932 85 T HN 0.334 nan 8.240 nan 0.000 0.469 86 Y N 1.456 121.678 120.300 -0.131 0.000 2.409 86 Y HA 0.603 5.156 4.550 0.005 0.000 0.339 86 Y C -0.413 175.422 175.900 -0.109 0.000 1.033 86 Y CA -1.005 57.134 58.100 0.065 0.000 1.094 86 Y CB 1.262 39.892 38.460 0.283 0.000 1.210 86 Y HN 0.579 nan 8.280 nan 0.000 0.456 87 Y N 0.484 121.122 120.300 0.563 0.000 2.576 87 Y HA 0.666 5.219 4.550 0.006 0.000 0.346 87 Y C -0.374 175.718 175.900 0.321 0.000 1.018 87 Y CA -1.488 56.856 58.100 0.407 0.000 1.050 87 Y CB 1.866 40.529 38.460 0.338 0.000 1.280 87 Y HN 0.740 nan 8.280 nan 0.000 0.474 88 c N 0.725 119.489 118.600 0.273 0.000 2.698 88 c HA 0.852 5.425 4.570 0.006 0.000 0.309 88 c C -1.071 173.027 174.090 0.012 0.000 1.186 88 c CA -0.578 55.679 56.329 -0.119 0.000 1.474 88 c CB 1.427 43.548 42.510 -0.648 0.000 2.020 88 c HN 0.912 nan 8.230 nan 0.000 0.474 89 Q N 1.256 121.023 119.800 -0.055 0.000 2.565 89 Q HA 0.717 5.061 4.340 0.006 0.000 0.294 89 Q C -1.807 174.033 176.000 -0.267 0.000 1.005 89 Q CA -0.214 55.453 55.803 -0.227 0.000 0.771 89 Q CB 2.824 31.259 28.738 -0.505 0.000 1.486 89 Q HN 1.002 nan 8.270 nan 0.000 0.422 90 Q N -0.563 119.062 119.800 -0.292 0.000 2.511 90 Q HA 0.488 4.831 4.340 0.006 0.000 0.289 90 Q C -1.287 174.619 176.000 -0.155 0.000 1.021 90 Q CA -0.777 54.842 55.803 -0.307 0.000 0.785 90 Q CB 1.348 29.872 28.738 -0.356 0.000 1.472 90 Q HN 0.687 nan 8.270 nan 0.000 0.411 91 W N 1.264 122.328 121.300 -0.393 0.000 2.252 91 W HA 0.322 4.985 4.660 0.006 0.000 0.338 91 W C 0.335 176.784 176.519 -0.115 0.000 0.914 91 W CA 0.308 57.552 57.345 -0.168 0.000 1.754 91 W CB 0.842 30.285 29.460 -0.029 0.000 1.135 91 W HN 0.905 nan 8.180 nan 0.000 0.531 92 S N -0.892 114.549 115.700 -0.433 0.000 2.321 92 S HA -0.033 4.440 4.470 0.006 0.000 0.188 92 S C 1.314 175.746 174.600 -0.280 0.000 1.080 92 S CA 1.498 59.468 58.200 -0.383 0.000 1.198 92 S CB -1.047 61.862 63.200 -0.484 0.000 0.926 92 S HN 0.048 nan 8.310 nan 0.000 0.426 93 T N 1.008 115.432 114.554 -0.216 0.000 3.379 93 T HA 0.441 4.794 4.350 0.006 0.000 0.274 93 T C -1.515 173.156 174.700 -0.048 0.000 1.555 93 T CA -0.546 61.468 62.100 -0.143 0.000 1.297 93 T CB -1.180 67.617 68.868 -0.119 0.000 1.132 93 T HN 0.414 nan 8.240 nan 0.000 0.722 94 Y N 2.159 122.311 120.300 -0.245 0.000 2.552 94 Y HA 0.475 5.028 4.550 0.006 0.000 0.337 94 Y C -2.531 173.275 175.900 -0.158 0.000 1.094 94 Y CA -2.458 55.529 58.100 -0.188 0.000 1.028 94 Y CB 2.421 40.764 38.460 -0.196 0.000 1.321 94 Y HN 0.144 nan 8.280 nan 0.000 0.456 95 P HA 0.219 nan 4.420 nan 0.000 0.254 95 P C -0.972 176.148 177.300 -0.299 0.000 1.620 95 P CA -0.160 62.826 63.100 -0.190 0.000 1.050 95 P CB -0.254 31.358 31.700 -0.147 0.000 1.539 96 L N -2.777 118.160 121.223 -0.476 0.000 2.975 96 L HA -0.111 4.232 4.340 0.006 0.000 0.550 96 L C -1.717 174.778 176.870 -0.626 0.000 1.001 96 L CA 0.830 55.363 54.840 -0.511 0.000 1.291 96 L CB -2.737 39.211 42.059 -0.186 0.000 1.434 96 L HN 0.082 nan 8.230 nan 0.000 0.696 97 T N 4.467 118.579 114.554 -0.737 0.000 2.932 97 T HA 0.753 5.106 4.350 0.006 0.000 0.318 97 T C -0.382 174.165 174.700 -0.254 0.000 1.265 97 T CA -0.381 61.508 62.100 -0.352 0.000 1.036 97 T CB 0.925 69.644 68.868 -0.250 0.000 1.209 97 T HN 0.480 nan 8.240 nan 0.000 0.484 98 F N 0.801 120.735 119.950 -0.025 0.000 2.380 98 F HA 0.689 5.220 4.527 0.006 0.000 0.319 98 F C 1.458 177.311 175.800 0.087 0.000 1.113 98 F CA -0.411 57.601 58.000 0.019 0.000 1.056 98 F CB 0.419 39.359 39.000 -0.099 0.000 1.289 98 F HN 0.748 nan 8.300 nan 0.000 0.515 99 G N -0.220 108.780 108.800 0.333 0.000 2.489 99 G HA2 0.413 4.376 3.960 0.006 0.000 0.271 99 G HA3 0.413 4.376 3.960 0.006 0.000 0.271 99 G C 0.689 175.765 174.900 0.294 0.000 1.427 99 G CA -0.047 45.208 45.100 0.257 0.000 1.057 99 G HN 0.806 nan 8.290 nan 0.000 0.532 100 A N -1.790 121.165 122.820 0.224 0.000 1.861 100 A HA 0.533 4.857 4.320 0.006 0.000 0.212 100 A C 1.396 179.114 177.584 0.223 0.000 1.199 100 A CA 1.702 53.856 52.037 0.196 0.000 0.613 100 A CB -0.592 18.485 19.000 0.128 0.000 0.846 100 A HN 2.437 nan 8.150 nan 0.000 0.446 101 G N -1.387 107.490 108.800 0.128 0.000 3.305 101 G HA2 0.199 4.162 3.960 0.006 0.000 0.649 101 G HA3 0.199 4.162 3.960 0.006 0.000 0.649 101 G C -0.529 174.353 174.900 -0.030 0.000 1.255 101 G CA -0.288 44.745 45.100 -0.113 0.000 1.137 101 G HN 0.460 nan 8.290 nan 0.000 0.535 102 T N 2.938 117.505 114.554 0.022 0.000 2.875 102 T HA 0.308 4.662 4.350 0.006 0.000 0.307 102 T C 0.654 175.436 174.700 0.136 0.000 1.013 102 T CA -0.148 62.022 62.100 0.116 0.000 0.970 102 T CB 0.883 69.865 68.868 0.190 0.000 0.986 102 T HN 0.540 nan 8.240 nan 0.000 0.536 103 K N 3.952 124.400 120.400 0.080 0.000 2.262 103 K HA 0.237 4.560 4.320 0.006 0.000 0.288 103 K C -0.477 176.193 176.600 0.117 0.000 1.090 103 K CA -0.632 55.704 56.287 0.081 0.000 0.918 103 K CB 0.105 32.638 32.500 0.055 0.000 1.139 103 K HN 0.333 nan 8.250 nan 0.000 0.462 104 L N 4.293 125.622 121.223 0.177 0.000 2.276 104 L HA 0.277 4.620 4.340 0.006 0.000 0.286 104 L C -0.552 176.391 176.870 0.122 0.000 1.061 104 L CA 0.350 55.289 54.840 0.166 0.000 0.807 104 L CB 1.075 43.292 42.059 0.262 0.000 1.177 104 L HN 0.612 nan 8.230 nan 0.000 0.429 105 E N 3.230 123.487 120.200 0.095 0.000 2.316 105 E HA 0.480 4.833 4.350 0.006 0.000 0.258 105 E C -1.553 175.085 176.600 0.064 0.000 0.952 105 E CA -1.119 55.325 56.400 0.074 0.000 0.818 105 E CB 2.229 31.984 29.700 0.091 0.000 1.260 105 E HN 0.441 nan 8.360 nan 0.000 0.416 106 L N 1.214 122.458 121.223 0.035 0.000 2.325 106 L HA 0.353 4.696 4.340 0.006 0.000 0.278 106 L C -0.655 176.218 176.870 0.005 0.000 1.023 106 L CA -0.193 54.654 54.840 0.010 0.000 0.811 106 L CB 1.161 43.207 42.059 -0.022 0.000 1.249 106 L HN 0.290 nan 8.230 nan 0.000 0.431 107 K N 4.479 124.870 120.400 -0.015 0.000 2.156 107 K HA 0.599 4.923 4.320 0.006 0.000 0.271 107 K C -0.590 175.873 176.600 -0.229 0.000 0.995 107 K CA -0.580 55.668 56.287 -0.064 0.000 0.890 107 K CB 0.994 33.512 32.500 0.029 0.000 1.073 107 K HN 0.836 nan 8.250 nan 0.000 0.454 108 R N 1.245 121.425 120.500 -0.532 0.000 3.041 108 R HA 0.649 4.993 4.340 0.006 0.000 0.254 108 R C -1.167 174.873 176.300 -0.434 0.000 1.244 108 R CA -1.065 54.775 56.100 -0.434 0.000 1.023 108 R CB 0.441 30.498 30.300 -0.405 0.000 1.332 108 R HN 0.438 nan 8.270 nan 0.000 0.463 109 A N 0.550 123.226 122.820 -0.240 0.000 2.351 109 A HA 0.271 4.595 4.320 0.006 0.000 0.257 109 A C -0.911 176.670 177.584 -0.005 0.000 1.087 109 A CA -0.424 51.558 52.037 -0.090 0.000 0.798 109 A CB -0.106 18.875 19.000 -0.032 0.000 1.033 109 A HN 0.685 nan 8.150 nan 0.000 0.488 110 D N 1.069 121.547 120.400 0.130 0.000 2.346 110 D HA 0.448 5.091 4.640 0.006 0.000 0.260 110 D C 0.256 176.688 176.300 0.220 0.000 1.252 110 D CA 0.948 55.103 54.000 0.260 0.000 0.895 110 D CB 0.808 41.733 40.800 0.208 0.000 1.097 110 D HN 0.731 nan 8.370 nan 0.000 0.489 111 A N 2.062 125.059 122.820 0.295 0.000 2.337 111 A HA 0.785 5.109 4.320 0.006 0.000 0.331 111 A C -0.217 177.551 177.584 0.307 0.000 1.137 111 A CA -0.802 51.382 52.037 0.244 0.000 0.807 111 A CB 1.252 20.373 19.000 0.202 0.000 1.250 111 A HN 0.588 nan 8.150 nan 0.000 0.468 112 A N 2.225 125.174 122.820 0.215 0.000 2.340 112 A HA 0.709 5.032 4.320 0.006 0.000 0.268 112 A C -2.365 175.304 177.584 0.142 0.000 1.100 112 A CA -1.479 50.665 52.037 0.178 0.000 0.803 112 A CB -0.169 18.901 19.000 0.116 0.000 1.043 112 A HN 0.626 nan 8.150 nan 0.000 0.488 113 P HA 0.238 nan 4.420 nan 0.000 0.278 113 P C -0.630 176.698 177.300 0.047 0.000 1.238 113 P CA -0.041 63.076 63.100 0.029 0.000 0.794 113 P CB 0.938 32.439 31.700 -0.331 0.000 0.955 114 T N 2.046 116.666 114.554 0.110 0.000 3.016 114 T HA 0.269 4.623 4.350 0.006 0.000 0.335 114 T C 0.311 175.063 174.700 0.087 0.000 1.176 114 T CA -0.298 61.854 62.100 0.088 0.000 0.987 114 T CB -0.237 68.694 68.868 0.105 0.000 1.073 114 T HN 0.090 nan 8.240 nan 0.000 0.547 115 V N 2.859 122.792 119.914 0.031 0.000 2.509 115 V HA 0.626 4.750 4.120 0.006 0.000 0.284 115 V C 0.331 176.427 176.094 0.003 0.000 1.047 115 V CA -0.517 61.792 62.300 0.015 0.000 0.952 115 V CB 1.517 33.306 31.823 -0.056 0.000 0.988 115 V HN 0.802 nan 8.190 nan 0.000 0.469 116 S N 4.035 119.743 115.700 0.013 0.000 2.566 116 S HA 0.561 5.035 4.470 0.006 0.000 0.273 116 S C -0.752 173.716 174.600 -0.220 0.000 1.157 116 S CA -0.408 57.709 58.200 -0.138 0.000 0.938 116 S CB 1.834 64.921 63.200 -0.189 0.000 1.087 116 S HN 0.695 nan 8.310 nan 0.000 0.474 117 I N 3.157 123.546 120.570 -0.301 0.000 2.385 117 I HA 0.573 4.746 4.170 0.006 0.000 0.294 117 I C -1.568 174.238 176.117 -0.518 0.000 0.988 117 I CA -0.671 60.508 61.300 -0.202 0.000 1.265 117 I CB 0.441 38.448 38.000 0.011 0.000 1.388 117 I HN 0.503 nan 8.210 nan 0.000 0.480 118 F N 7.499 127.351 119.950 -0.164 0.000 2.469 118 F HA 0.594 5.125 4.527 0.006 0.000 0.332 118 F C -2.235 173.369 175.800 -0.327 0.000 1.103 118 F CA -2.128 55.731 58.000 -0.236 0.000 0.979 118 F CB 1.169 40.057 39.000 -0.188 0.000 1.137 118 F HN 0.280 nan 8.300 nan 0.000 0.463 119 P HA 0.331 nan 4.420 nan 0.000 0.287 119 P C -2.550 174.687 177.300 -0.104 0.000 1.270 119 P CA -1.406 61.539 63.100 -0.260 0.000 0.844 119 P CB 0.595 32.095 31.700 -0.334 0.000 1.068 120 P HA 0.115 nan 4.420 nan 0.000 0.278 120 P C -0.354 176.880 177.300 -0.109 0.000 1.238 120 P CA -0.174 62.824 63.100 -0.168 0.000 0.794 120 P CB 0.601 32.101 31.700 -0.333 0.000 0.955 121 S N 0.471 116.121 115.700 -0.084 0.000 2.624 121 S HA 0.091 4.565 4.470 0.006 0.000 0.263 121 S C 1.498 176.070 174.600 -0.046 0.000 1.287 121 S CA 0.048 58.219 58.200 -0.049 0.000 0.990 121 S CB 0.105 63.284 63.200 -0.036 0.000 0.950 121 S HN 0.541 nan 8.310 nan 0.000 0.561 122 S N 0.069 115.755 115.700 -0.022 0.000 2.423 122 S HA -0.109 4.365 4.470 0.006 0.000 0.231 122 S C 1.296 175.884 174.600 -0.020 0.000 1.014 122 S CA 0.849 59.040 58.200 -0.014 0.000 0.965 122 S CB -0.762 62.438 63.200 -0.000 0.000 0.785 122 S HN 0.815 nan 8.310 nan 0.000 0.495 123 E N 1.002 121.187 120.200 -0.024 0.000 2.274 123 E HA -0.115 4.238 4.350 0.006 0.000 0.194 123 E C 2.167 178.746 176.600 -0.035 0.000 0.996 123 E CA 0.826 57.211 56.400 -0.024 0.000 0.840 123 E CB -0.140 29.546 29.700 -0.022 0.000 0.772 123 E HN 0.686 nan 8.360 nan 0.000 0.491 124 Q N 0.213 119.982 119.800 -0.051 0.000 2.204 124 Q HA -0.037 4.307 4.340 0.006 0.000 0.198 124 Q C 1.995 177.953 176.000 -0.070 0.000 0.946 124 Q CA 0.347 56.109 55.803 -0.068 0.000 0.859 124 Q CB 0.364 29.043 28.738 -0.099 0.000 0.946 124 Q HN 0.189 nan 8.270 nan 0.000 0.474 125 L N 0.670 121.853 121.223 -0.067 0.000 2.291 125 L HA -0.068 4.275 4.340 0.006 0.000 0.214 125 L C 2.296 179.155 176.870 -0.018 0.000 1.120 125 L CA 1.841 56.653 54.840 -0.047 0.000 0.799 125 L CB -1.157 40.885 42.059 -0.029 0.000 0.925 125 L HN 0.442 nan 8.230 nan 0.000 0.446 126 T N -5.412 109.132 114.554 -0.017 0.000 3.067 126 T HA -0.003 4.350 4.350 0.006 0.000 0.261 126 T C 1.998 176.691 174.700 -0.011 0.000 1.110 126 T CA 0.818 62.913 62.100 -0.008 0.000 1.113 126 T CB 0.079 68.944 68.868 -0.006 0.000 0.917 126 T HN 0.082 nan 8.240 nan 0.000 0.499 127 S N 0.951 116.640 115.700 -0.019 0.000 2.371 127 S HA 0.427 4.900 4.470 0.006 0.000 0.221 127 S C 1.815 176.405 174.600 -0.017 0.000 1.036 127 S CA 0.758 58.947 58.200 -0.019 0.000 0.965 127 S CB -0.176 63.009 63.200 -0.025 0.000 0.845 127 S HN 0.880 nan 8.310 nan 0.000 0.475 128 G N 0.014 108.802 108.800 -0.021 0.000 2.507 128 G HA2 0.186 4.149 3.960 0.006 0.000 0.205 128 G HA3 0.186 4.149 3.960 0.006 0.000 0.205 128 G C 0.028 174.915 174.900 -0.022 0.000 0.996 128 G CA -0.285 44.807 45.100 -0.015 0.000 0.776 128 G HN 0.808 nan 8.290 nan 0.000 0.532 129 G N -0.952 107.822 108.800 -0.044 0.000 2.818 129 G HA2 0.973 4.937 3.960 0.006 0.000 0.286 129 G HA3 0.973 4.937 3.960 0.006 0.000 0.286 129 G C -0.863 173.966 174.900 -0.117 0.000 1.364 129 G CA -0.216 44.847 45.100 -0.063 0.000 0.938 129 G HN 1.647 nan 8.290 nan 0.000 0.490 130 A N -0.234 122.490 122.820 -0.160 0.000 2.485 130 A HA 0.688 5.011 4.320 0.006 0.000 0.285 130 A C -0.675 176.748 177.584 -0.269 0.000 1.045 130 A CA -0.389 51.468 52.037 -0.301 0.000 0.792 130 A CB 1.184 19.876 19.000 -0.513 0.000 1.307 130 A HN 0.948 nan 8.150 nan 0.000 0.406 131 S N 1.186 116.734 115.700 -0.253 0.000 2.498 131 S HA 0.539 5.013 4.470 0.006 0.000 0.317 131 S C -0.266 174.202 174.600 -0.220 0.000 1.090 131 S CA -0.504 57.566 58.200 -0.217 0.000 1.089 131 S CB 1.407 64.509 63.200 -0.163 0.000 0.997 131 S HN 0.727 nan 8.310 nan 0.000 0.470 132 V N 4.554 124.330 119.914 -0.230 0.000 2.348 132 V HA 0.355 4.478 4.120 0.006 0.000 0.270 132 V C 0.130 176.208 176.094 -0.027 0.000 1.037 132 V CA -0.586 61.644 62.300 -0.116 0.000 0.872 132 V CB 0.820 32.585 31.823 -0.096 0.000 1.002 132 V HN 0.668 nan 8.190 nan 0.000 0.464 133 V N 3.508 123.428 119.914 0.010 0.000 2.837 133 V HA 0.519 4.642 4.120 0.006 0.000 0.310 133 V C 0.057 176.223 176.094 0.121 0.000 1.059 133 V CA -0.548 61.707 62.300 -0.075 0.000 1.004 133 V CB 1.858 33.389 31.823 -0.485 0.000 1.045 133 V HN 0.968 nan 8.190 nan 0.000 0.465 134 c N 4.431 123.034 118.600 0.004 0.000 2.679 134 c HA 0.610 5.184 4.570 0.006 0.000 0.354 134 c C -1.070 173.036 174.090 0.026 0.000 1.067 134 c CA -0.679 55.711 56.329 0.101 0.000 1.317 134 c CB -0.617 41.897 42.510 0.006 0.000 1.843 134 c HN 0.631 nan 8.230 nan 0.000 0.459 135 F N 5.755 125.886 119.950 0.302 0.000 2.411 135 F HA 0.670 5.200 4.527 0.005 0.000 0.350 135 F C 0.079 175.975 175.800 0.161 0.000 1.114 135 F CA -0.722 57.383 58.000 0.176 0.000 1.135 135 F CB 1.237 40.315 39.000 0.129 0.000 1.120 135 F HN 0.315 nan 8.300 nan 0.000 0.495 136 L N 5.125 126.553 121.223 0.341 0.000 2.316 136 L HA 0.408 4.751 4.340 0.006 0.000 0.280 136 L C -0.291 176.817 176.870 0.397 0.000 1.006 136 L CA -0.218 54.779 54.840 0.263 0.000 0.836 136 L CB 0.936 43.058 42.059 0.105 0.000 1.221 136 L HN 0.506 nan 8.230 nan 0.000 0.418 137 N N 2.751 121.645 118.700 0.323 0.000 2.272 137 N HA 0.412 5.155 4.740 0.006 0.000 0.305 137 N C -1.018 174.650 175.510 0.263 0.000 1.103 137 N CA -0.952 52.242 53.050 0.240 0.000 0.791 137 N CB 1.851 40.409 38.487 0.118 0.000 1.356 137 N HN 0.518 nan 8.380 nan 0.000 0.486 138 N N 0.543 119.310 118.700 0.113 0.000 2.441 138 N HA -0.208 4.535 4.740 0.006 0.000 0.292 138 N C -1.662 174.012 175.510 0.273 0.000 1.378 138 N CA 0.926 54.033 53.050 0.094 0.000 0.651 138 N CB -1.171 37.370 38.487 0.090 0.000 0.926 138 N HN 0.506 nan 8.380 nan 0.000 0.517 139 F N -0.894 119.159 119.950 0.172 0.000 2.719 139 F HA 0.731 5.261 4.527 0.004 0.000 0.309 139 F C -1.613 174.458 175.800 0.453 0.000 1.138 139 F CA -1.292 56.839 58.000 0.218 0.000 0.943 139 F CB 1.218 40.196 39.000 -0.036 0.000 1.304 139 F HN 0.098 nan 8.300 nan 0.000 0.445 140 Y N 2.204 122.882 120.300 0.630 0.000 2.433 140 Y HA 0.701 5.255 4.550 0.006 0.000 0.337 140 Y C -2.951 173.238 175.900 0.481 0.000 1.026 140 Y CA -2.149 56.258 58.100 0.511 0.000 1.037 140 Y CB 2.916 41.549 38.460 0.288 0.000 1.245 140 Y HN 0.409 nan 8.280 nan 0.000 0.443 141 P HA 0.292 nan 4.420 nan 0.000 0.338 141 P C 0.141 177.397 177.300 -0.072 0.000 1.308 141 P CA -0.317 62.554 63.100 -0.382 0.000 0.753 141 P CB 1.006 32.431 31.700 -0.457 0.000 1.579 142 K N -0.522 119.526 120.400 -0.587 0.000 2.217 142 K HA -0.044 4.280 4.320 0.006 0.000 0.202 142 K C -0.390 176.142 176.600 -0.114 0.000 1.051 142 K CA 0.925 56.799 56.287 -0.688 0.000 0.952 142 K CB -0.554 31.254 32.500 -1.153 0.000 0.736 142 K HN 0.420 nan 8.250 nan 0.000 0.453 143 D N 0.821 121.164 120.400 -0.094 0.000 2.358 143 D HA 0.175 4.818 4.640 0.006 0.000 0.258 143 D C -0.644 175.784 176.300 0.212 0.000 1.223 143 D CA 0.548 54.560 54.000 0.021 0.000 0.886 143 D CB 0.763 41.526 40.800 -0.062 0.000 1.120 143 D HN 0.132 nan 8.370 nan 0.000 0.482 144 I N 1.993 122.732 120.570 0.283 0.000 2.787 144 I HA 0.214 4.388 4.170 0.006 0.000 0.294 144 I C -1.801 174.414 176.117 0.163 0.000 1.365 144 I CA -0.688 60.738 61.300 0.210 0.000 1.029 144 I CB 1.706 39.723 38.000 0.028 0.000 1.313 144 I HN 0.222 nan 8.210 nan 0.000 0.431 145 N N 6.650 125.392 118.700 0.070 0.000 2.446 145 N HA 0.438 5.181 4.740 0.006 0.000 0.265 145 N C -1.686 173.808 175.510 -0.028 0.000 0.975 145 N CA -0.319 52.757 53.050 0.045 0.000 0.928 145 N CB 1.893 40.404 38.487 0.040 0.000 1.160 145 N HN 0.336 nan 8.380 nan 0.000 0.495 146 V N 4.054 123.939 119.914 -0.047 0.000 2.370 146 V HA 0.351 4.475 4.120 0.006 0.000 0.279 146 V C -0.030 176.005 176.094 -0.099 0.000 1.029 146 V CA -0.501 61.721 62.300 -0.129 0.000 0.870 146 V CB 1.190 32.914 31.823 -0.166 0.000 0.984 146 V HN 0.511 nan 8.190 nan 0.000 0.451 147 K N 3.892 124.200 120.400 -0.152 0.000 2.270 147 K HA 0.470 4.793 4.320 0.006 0.000 0.255 147 K C -1.486 175.025 176.600 -0.149 0.000 0.936 147 K CA -0.438 55.807 56.287 -0.070 0.000 0.809 147 K CB 2.114 34.593 32.500 -0.035 0.000 1.131 147 K HN 0.574 nan 8.250 nan 0.000 0.427 148 W N 2.827 124.126 121.300 -0.001 0.000 2.349 148 W HA 0.323 4.988 4.660 0.008 0.000 0.309 148 W C -0.116 176.389 176.519 -0.023 0.000 1.083 148 W CA -0.520 56.830 57.345 0.008 0.000 1.224 148 W CB 1.174 30.650 29.460 0.026 0.000 1.256 148 W HN 0.149 nan 8.180 nan 0.000 0.461 149 K N 5.182 125.683 120.400 0.169 0.000 2.425 149 K HA 0.439 4.763 4.320 0.006 0.000 0.259 149 K C -0.730 175.851 176.600 -0.031 0.000 0.978 149 K CA -0.668 55.645 56.287 0.043 0.000 0.883 149 K CB 1.393 33.888 32.500 -0.008 0.000 1.110 149 K HN 0.382 nan 8.250 nan 0.000 0.436 150 I N 3.105 123.584 120.570 -0.151 0.000 2.306 150 I HA 0.069 4.242 4.170 0.006 0.000 0.288 150 I C -0.346 175.555 176.117 -0.360 0.000 1.036 150 I CA -0.254 60.792 61.300 -0.424 0.000 1.221 150 I CB 0.778 38.377 38.000 -0.669 0.000 1.385 150 I HN 0.711 nan 8.210 nan 0.000 0.472 151 D N 4.785 125.007 120.400 -0.298 0.000 3.039 151 D HA -0.226 4.417 4.640 0.006 0.000 0.222 151 D C 1.010 177.244 176.300 -0.109 0.000 1.179 151 D CA 1.691 55.584 54.000 -0.178 0.000 0.880 151 D CB -0.785 39.933 40.800 -0.136 0.000 1.115 151 D HN 1.057 nan 8.370 nan 0.000 0.416 152 G N -2.245 106.494 108.800 -0.102 0.000 2.796 152 G HA2 -0.181 3.782 3.960 0.006 0.000 0.198 152 G HA3 -0.181 3.782 3.960 0.006 0.000 0.198 152 G C 0.333 175.199 174.900 -0.056 0.000 1.062 152 G CA -0.033 45.028 45.100 -0.064 0.000 0.752 152 G HN 0.450 nan 8.290 nan 0.000 0.487 153 S N 1.282 116.940 115.700 -0.070 0.000 2.548 153 S HA 0.481 4.954 4.470 0.006 0.000 0.277 153 S C -0.043 174.529 174.600 -0.046 0.000 1.315 153 S CA -0.163 58.005 58.200 -0.054 0.000 1.050 153 S CB 1.843 65.009 63.200 -0.057 0.000 0.918 153 S HN 0.479 nan 8.310 nan 0.000 0.497 154 E N 1.542 121.733 120.200 -0.015 0.000 2.194 154 E HA 0.253 4.606 4.350 0.006 0.000 0.284 154 E C -0.236 176.379 176.600 0.025 0.000 1.035 154 E CA -0.619 55.790 56.400 0.016 0.000 0.836 154 E CB 0.575 30.289 29.700 0.023 0.000 1.070 154 E HN 0.275 nan 8.360 nan 0.000 0.401 155 R N 2.772 123.305 120.500 0.055 0.000 2.368 155 R HA 0.122 4.465 4.340 0.006 0.000 0.302 155 R C 0.076 176.424 176.300 0.080 0.000 1.002 155 R CA -0.000 56.126 56.100 0.044 0.000 0.929 155 R CB 1.123 31.434 30.300 0.019 0.000 1.073 155 R HN 0.487 nan 8.270 nan 0.000 0.464 156 Q N 1.548 121.377 119.800 0.048 0.000 2.342 156 Q HA 0.176 4.519 4.340 0.006 0.000 0.261 156 Q C -0.892 175.127 176.000 0.031 0.000 0.841 156 Q CA 0.366 56.203 55.803 0.058 0.000 0.969 156 Q CB 0.388 29.155 28.738 0.049 0.000 1.136 156 Q HN 0.786 nan 8.270 nan 0.000 0.528 157 N N -0.933 117.772 118.700 0.008 0.000 2.499 157 N HA 0.455 5.199 4.740 0.006 0.000 0.281 157 N C 0.535 176.021 175.510 -0.039 0.000 1.098 157 N CA 0.326 53.372 53.050 -0.007 0.000 0.979 157 N CB 1.274 39.759 38.487 -0.003 0.000 1.121 157 N HN 0.177 nan 8.380 nan 0.000 0.466 158 G N -0.016 108.760 108.800 -0.041 0.000 2.132 158 G HA2 -0.235 3.728 3.960 0.006 0.000 0.234 158 G HA3 -0.235 3.728 3.960 0.006 0.000 0.234 158 G C -0.405 174.429 174.900 -0.110 0.000 0.989 158 G CA 0.091 45.148 45.100 -0.072 0.000 0.676 158 G HN 0.584 nan 8.290 nan 0.000 0.522 159 V N 1.674 121.546 119.914 -0.070 0.000 2.364 159 V HA 0.539 4.662 4.120 0.006 0.000 0.272 159 V C 0.720 176.812 176.094 -0.003 0.000 1.036 159 V CA -0.445 61.825 62.300 -0.050 0.000 0.880 159 V CB 1.442 33.295 31.823 0.051 0.000 0.991 159 V HN 0.303 nan 8.190 nan 0.000 0.460 160 L N 5.935 127.152 121.223 -0.011 0.000 2.264 160 L HA 0.497 4.840 4.340 0.006 0.000 0.287 160 L C 0.004 176.880 176.870 0.010 0.000 1.039 160 L CA -0.280 54.562 54.840 0.003 0.000 0.829 160 L CB 0.616 42.669 42.059 -0.010 0.000 1.211 160 L HN 0.585 nan 8.230 nan 0.000 0.427 161 N N 1.950 120.651 118.700 0.002 0.000 2.456 161 N HA 0.346 5.089 4.740 0.006 0.000 0.288 161 N C -0.714 174.764 175.510 -0.053 0.000 1.059 161 N CA -0.190 52.813 53.050 -0.078 0.000 0.946 161 N CB 2.226 40.636 38.487 -0.128 0.000 1.150 161 N HN 0.376 nan 8.380 nan 0.000 0.479 162 S N 1.845 117.474 115.700 -0.119 0.000 2.677 162 S HA 0.395 4.869 4.470 0.006 0.000 0.283 162 S C -1.481 173.108 174.600 -0.019 0.000 1.159 162 S CA -0.745 57.458 58.200 0.005 0.000 1.001 162 S CB 0.591 63.819 63.200 0.046 0.000 1.032 162 S HN 0.401 nan 8.310 nan 0.000 0.487 163 W N 3.479 124.840 121.300 0.103 0.000 2.512 163 W HA 0.452 5.115 4.660 0.005 0.000 0.335 163 W C 0.592 177.171 176.519 0.100 0.000 1.088 163 W CA -0.510 56.903 57.345 0.112 0.000 1.236 163 W CB 1.887 31.402 29.460 0.092 0.000 1.307 163 W HN 0.744 nan 8.180 nan 0.000 0.567 164 T N -1.002 113.775 114.554 0.371 0.000 2.937 164 T HA 0.358 4.711 4.350 0.006 0.000 0.283 164 T C -0.121 174.725 174.700 0.243 0.000 1.012 164 T CA -0.815 61.423 62.100 0.229 0.000 0.997 164 T CB 2.031 70.980 68.868 0.135 0.000 1.136 164 T HN 0.216 nan 8.240 nan 0.000 0.551 165 D N 0.476 120.963 120.400 0.144 0.000 2.383 165 D HA 0.156 4.800 4.640 0.006 0.000 0.248 165 D C 0.082 176.398 176.300 0.026 0.000 1.170 165 D CA -0.333 53.733 54.000 0.110 0.000 0.977 165 D CB 0.844 41.684 40.800 0.067 0.000 1.120 165 D HN 0.536 nan 8.370 nan 0.000 0.481 166 Q N 0.462 120.228 119.800 -0.056 0.000 2.352 166 Q HA 0.069 4.413 4.340 0.006 0.000 0.260 166 Q C -0.741 175.187 176.000 -0.120 0.000 0.976 166 Q CA -0.155 55.521 55.803 -0.211 0.000 0.881 166 Q CB 0.711 29.293 28.738 -0.261 0.000 1.235 166 Q HN 0.263 nan 8.270 nan 0.000 0.419 167 D N -0.174 120.144 120.400 -0.136 0.000 2.371 167 D HA -0.017 4.626 4.640 0.006 0.000 0.242 167 D C 0.660 176.919 176.300 -0.068 0.000 1.218 167 D CA 0.332 54.280 54.000 -0.086 0.000 0.945 167 D CB 0.820 41.569 40.800 -0.085 0.000 1.137 167 D HN 0.565 nan 8.370 nan 0.000 0.464 168 S N -0.854 114.818 115.700 -0.047 0.000 2.512 168 S HA -0.016 4.457 4.470 0.006 0.000 0.216 168 S C 1.310 175.890 174.600 -0.033 0.000 1.006 168 S CA -0.270 57.910 58.200 -0.035 0.000 0.915 168 S CB -0.028 63.157 63.200 -0.024 0.000 0.824 168 S HN 0.509 nan 8.310 nan 0.000 0.497 169 K N 2.284 122.661 120.400 -0.038 0.000 2.067 169 K HA 0.054 4.378 4.320 0.006 0.000 0.203 169 K C 1.204 177.781 176.600 -0.039 0.000 1.048 169 K CA 1.479 57.746 56.287 -0.033 0.000 0.954 169 K CB -0.254 32.228 32.500 -0.030 0.000 0.737 169 K HN 0.468 nan 8.250 nan 0.000 0.444 170 D N -0.611 119.758 120.400 -0.051 0.000 2.490 170 D HA 0.020 4.664 4.640 0.006 0.000 0.246 170 D C -0.655 175.593 176.300 -0.087 0.000 1.196 170 D CA -0.161 53.804 54.000 -0.059 0.000 0.812 170 D CB 0.492 41.264 40.800 -0.047 0.000 1.191 170 D HN 0.027 nan 8.370 nan 0.000 0.531 171 S N -0.033 115.609 115.700 -0.098 0.000 3.578 171 S HA -0.108 4.366 4.470 0.006 0.000 0.449 171 S C -0.293 174.200 174.600 -0.178 0.000 0.853 171 S CA 0.984 59.102 58.200 -0.137 0.000 1.348 171 S CB -1.747 61.382 63.200 -0.118 0.000 0.907 171 S HN 0.713 nan 8.310 nan 0.000 0.627 172 T N 0.668 115.100 114.554 -0.204 0.000 2.887 172 T HA 0.739 5.093 4.350 0.006 0.000 0.292 172 T C -1.142 173.336 174.700 -0.371 0.000 1.087 172 T CA -0.523 61.453 62.100 -0.206 0.000 1.009 172 T CB 0.823 69.637 68.868 -0.089 0.000 1.203 172 T HN 0.247 nan 8.240 nan 0.000 0.518 173 Y N 0.601 120.759 120.300 -0.236 0.000 2.453 173 Y HA 0.686 5.239 4.550 0.005 0.000 0.326 173 Y C 0.593 176.030 175.900 -0.773 0.000 1.186 173 Y CA -0.504 57.342 58.100 -0.422 0.000 1.200 173 Y CB 2.082 40.292 38.460 -0.417 0.000 1.247 173 Y HN 0.504 nan 8.280 nan 0.000 0.482 174 S N 2.784 118.363 115.700 -0.201 0.000 2.546 174 S HA 0.608 5.081 4.470 0.006 0.000 0.272 174 S C -1.190 173.514 174.600 0.174 0.000 1.140 174 S CA -0.847 57.319 58.200 -0.057 0.000 0.920 174 S CB 1.582 64.776 63.200 -0.009 0.000 1.083 174 S HN 0.633 nan 8.310 nan 0.000 0.476 175 M N 2.629 122.401 119.600 0.287 0.000 2.572 175 M HA 0.612 5.096 4.480 0.006 0.000 0.299 175 M C -1.369 174.991 176.300 0.100 0.000 1.205 175 M CA -0.468 54.861 55.300 0.048 0.000 0.876 175 M CB 2.129 34.630 32.600 -0.165 0.000 1.728 175 M HN 0.776 nan 8.290 nan 0.000 0.458 176 S N 1.177 116.894 115.700 0.029 0.000 2.538 176 S HA 0.703 5.177 4.470 0.006 0.000 0.288 176 S C -1.058 173.563 174.600 0.035 0.000 1.108 176 S CA -0.713 57.581 58.200 0.157 0.000 0.971 176 S CB 1.893 65.271 63.200 0.297 0.000 1.041 176 S HN 0.614 nan 8.310 nan 0.000 0.483 177 S N 1.629 117.371 115.700 0.070 0.000 2.647 177 S HA 0.707 5.180 4.470 0.006 0.000 0.300 177 S C -1.093 173.631 174.600 0.206 0.000 1.129 177 S CA -0.389 57.905 58.200 0.156 0.000 1.029 177 S CB 1.038 64.393 63.200 0.258 0.000 1.007 177 S HN 0.811 nan 8.310 nan 0.000 0.484 178 T N 4.904 119.503 114.554 0.076 0.000 2.812 178 T HA 0.468 4.821 4.350 0.006 0.000 0.282 178 T C -1.097 173.479 174.700 -0.207 0.000 0.990 178 T CA -0.440 61.627 62.100 -0.056 0.000 0.960 178 T CB 1.224 70.041 68.868 -0.084 0.000 0.948 178 T HN 0.478 nan 8.240 nan 0.000 0.438 179 L N 4.087 125.044 121.223 -0.443 0.000 2.283 179 L HA 0.450 4.793 4.340 0.006 0.000 0.281 179 L C -0.083 176.587 176.870 -0.334 0.000 1.033 179 L CA -0.030 54.473 54.840 -0.562 0.000 0.848 179 L CB 0.652 42.042 42.059 -1.115 0.000 1.226 179 L HN 0.617 nan 8.230 nan 0.000 0.429 180 T N 6.471 120.896 114.554 -0.214 0.000 2.723 180 T HA 0.528 4.881 4.350 0.006 0.000 0.297 180 T C 0.130 174.765 174.700 -0.109 0.000 0.925 180 T CA -0.125 61.888 62.100 -0.146 0.000 1.030 180 T CB 0.090 68.897 68.868 -0.103 0.000 0.905 180 T HN 0.399 nan 8.240 nan 0.000 0.502 181 L N 2.078 123.248 121.223 -0.089 0.000 2.230 181 L HA 0.657 5.001 4.340 0.006 0.000 0.255 181 L C 0.939 177.801 176.870 -0.014 0.000 1.039 181 L CA -1.353 53.473 54.840 -0.024 0.000 0.846 181 L CB 1.809 43.895 42.059 0.045 0.000 1.419 181 L HN 0.550 nan 8.230 nan 0.000 0.435 182 T N -3.540 111.032 114.554 0.030 0.000 2.862 182 T HA 0.204 4.557 4.350 0.006 0.000 0.276 182 T C 0.658 175.396 174.700 0.062 0.000 0.974 182 T CA -0.684 61.433 62.100 0.028 0.000 0.966 182 T CB 1.795 70.684 68.868 0.035 0.000 1.072 182 T HN 0.615 nan 8.240 nan 0.000 0.538 183 K N 0.308 120.736 120.400 0.048 0.000 2.103 183 K HA -0.136 4.187 4.320 0.006 0.000 0.204 183 K C 1.667 178.342 176.600 0.124 0.000 1.052 183 K CA 1.870 58.205 56.287 0.080 0.000 0.945 183 K CB -0.507 32.019 32.500 0.042 0.000 0.722 183 K HN 0.853 nan 8.250 nan 0.000 0.443 184 D N -0.470 119.979 120.400 0.081 0.000 2.310 184 D HA -0.170 4.473 4.640 0.006 0.000 0.212 184 D C 1.629 177.971 176.300 0.070 0.000 0.965 184 D CA 0.869 54.907 54.000 0.063 0.000 0.879 184 D CB 0.090 40.910 40.800 0.034 0.000 0.921 184 D HN 0.331 nan 8.370 nan 0.000 0.510 185 E N -1.758 118.515 120.200 0.122 0.000 2.415 185 E HA -0.054 4.299 4.350 0.006 0.000 0.197 185 E C 1.009 177.785 176.600 0.294 0.000 1.007 185 E CA -0.127 56.371 56.400 0.164 0.000 0.890 185 E CB 0.012 29.823 29.700 0.185 0.000 0.891 185 E HN 0.381 nan 8.360 nan 0.000 0.496 186 Y N 1.472 121.865 120.300 0.154 0.000 2.269 186 Y HA 0.029 4.582 4.550 0.005 0.000 0.294 186 Y C 1.510 177.508 175.900 0.163 0.000 1.120 186 Y CA 1.434 59.654 58.100 0.200 0.000 1.159 186 Y CB 0.359 38.869 38.460 0.084 0.000 1.024 186 Y HN -0.014 nan 8.280 nan 0.000 0.532 187 E N -0.330 119.939 120.200 0.115 0.000 2.427 187 E HA -0.114 4.239 4.350 0.006 0.000 0.196 187 E C 2.036 178.606 176.600 -0.051 0.000 1.028 187 E CA 0.192 56.599 56.400 0.012 0.000 0.864 187 E CB 0.041 29.777 29.700 0.060 0.000 0.813 187 E HN 0.378 nan 8.360 nan 0.000 0.514 188 R N 0.056 120.507 120.500 -0.081 0.000 2.100 188 R HA 0.009 4.352 4.340 0.006 0.000 0.220 188 R C 0.455 176.580 176.300 -0.292 0.000 1.091 188 R CA 0.645 56.620 56.100 -0.210 0.000 0.986 188 R CB 0.260 30.375 30.300 -0.309 0.000 0.888 188 R HN 0.195 nan 8.270 nan 0.000 0.444 189 H N -1.722 117.302 119.070 -0.077 0.000 2.580 189 H HA 0.239 4.798 4.556 0.006 0.000 0.324 189 H C 0.496 175.722 175.328 -0.169 0.000 1.436 189 H CA -0.449 55.514 56.048 -0.143 0.000 1.464 189 H CB 1.131 30.761 29.762 -0.220 0.000 1.752 189 H HN 0.013 nan 8.280 nan 0.000 0.726 190 N N -0.771 117.894 118.700 -0.058 0.000 3.233 190 N HA -0.022 4.721 4.740 0.006 0.000 0.244 190 N C -0.495 174.908 175.510 -0.177 0.000 1.007 190 N CA 0.340 53.318 53.050 -0.120 0.000 1.103 190 N CB 0.444 38.871 38.487 -0.099 0.000 1.573 190 N HN 0.508 nan 8.380 nan 0.000 0.694 191 S N 0.378 115.942 115.700 -0.228 0.000 2.513 191 S HA 0.496 4.970 4.470 0.006 0.000 0.276 191 S C -1.102 173.293 174.600 -0.341 0.000 1.254 191 S CA -0.440 57.604 58.200 -0.260 0.000 1.053 191 S CB 0.782 63.875 63.200 -0.178 0.000 0.958 191 S HN 0.251 nan 8.310 nan 0.000 0.491 192 Y N 0.744 120.863 120.300 -0.302 0.000 2.391 192 Y HA 0.524 5.077 4.550 0.005 0.000 0.341 192 Y C 0.420 176.361 175.900 0.068 0.000 0.965 192 Y CA -0.577 57.499 58.100 -0.039 0.000 1.067 192 Y CB 2.522 41.044 38.460 0.104 0.000 1.199 192 Y HN 0.729 nan 8.280 nan 0.000 0.450 193 T N 1.841 116.529 114.554 0.222 0.000 2.887 193 T HA 0.423 4.776 4.350 0.006 0.000 0.288 193 T C -1.393 173.230 174.700 -0.128 0.000 1.021 193 T CA -0.638 61.503 62.100 0.070 0.000 1.000 193 T CB 1.497 70.359 68.868 -0.010 0.000 1.034 193 T HN 0.708 nan 8.240 nan 0.000 0.467 194 c N 3.399 121.819 118.600 -0.300 0.000 2.356 194 c HA 0.538 5.112 4.570 0.006 0.000 0.324 194 c C -0.050 173.819 174.090 -0.368 0.000 1.167 194 c CA -0.447 55.497 56.329 -0.642 0.000 1.420 194 c CB -0.875 41.200 42.510 -0.725 0.000 2.036 194 c HN 0.956 nan 8.230 nan 0.000 0.435 195 E N 2.637 122.634 120.200 -0.337 0.000 2.254 195 E HA 0.738 5.091 4.350 0.006 0.000 0.261 195 E C -0.442 176.033 176.600 -0.208 0.000 1.051 195 E CA -0.526 55.749 56.400 -0.208 0.000 0.902 195 E CB 1.725 31.339 29.700 -0.145 0.000 1.168 195 E HN 0.820 nan 8.360 nan 0.000 0.423 196 A N 1.273 124.003 122.820 -0.150 0.000 2.547 196 A HA 0.312 4.636 4.320 0.006 0.000 0.279 196 A C -0.920 176.611 177.584 -0.090 0.000 1.088 196 A CA -0.717 51.227 52.037 -0.154 0.000 0.796 196 A CB 1.006 19.880 19.000 -0.209 0.000 1.308 196 A HN 0.406 nan 8.150 nan 0.000 0.415 197 T N 2.837 117.361 114.554 -0.050 0.000 2.727 197 T HA 0.509 4.863 4.350 0.006 0.000 0.298 197 T C -0.266 174.479 174.700 0.076 0.000 0.942 197 T CA 0.345 62.448 62.100 0.005 0.000 0.997 197 T CB 0.104 68.974 68.868 0.003 0.000 0.917 197 T HN 0.703 nan 8.240 nan 0.000 0.487 198 H N 1.147 120.183 119.070 -0.057 0.000 2.824 198 H HA 0.473 5.032 4.556 0.005 0.000 0.345 198 H C 1.050 176.374 175.328 -0.006 0.000 1.252 198 H CA -1.175 54.848 56.048 -0.042 0.000 1.246 198 H CB 1.669 31.396 29.762 -0.057 0.000 1.908 198 H HN 0.414 nan 8.280 nan 0.000 0.601 199 K N -0.507 119.640 120.400 -0.422 0.000 2.167 199 K HA -0.084 4.239 4.320 0.006 0.000 0.203 199 K C 1.272 177.810 176.600 -0.103 0.000 1.052 199 K CA 1.510 57.645 56.287 -0.254 0.000 0.956 199 K CB -0.012 32.291 32.500 -0.329 0.000 0.735 199 K HN 0.756 nan 8.250 nan 0.000 0.451 200 T N -1.378 113.151 114.554 -0.042 0.000 2.962 200 T HA -0.050 4.303 4.350 0.006 0.000 0.270 200 T C 0.946 175.684 174.700 0.064 0.000 1.088 200 T CA 0.615 62.758 62.100 0.071 0.000 1.127 200 T CB -0.169 68.810 68.868 0.185 0.000 0.883 200 T HN 0.173 nan 8.240 nan 0.000 0.493 201 S N -0.480 115.258 115.700 0.062 0.000 2.548 201 S HA 0.529 5.002 4.470 0.006 0.000 0.286 201 S C 0.571 175.186 174.600 0.026 0.000 1.098 201 S CA -0.703 57.524 58.200 0.044 0.000 0.930 201 S CB 2.052 65.282 63.200 0.049 0.000 1.070 201 S HN 0.078 nan 8.310 nan 0.000 0.480 202 T N 1.634 116.198 114.554 0.016 0.000 2.851 202 T HA 0.088 4.442 4.350 0.006 0.000 0.262 202 T C 1.028 175.732 174.700 0.006 0.000 1.043 202 T CA 1.154 63.259 62.100 0.008 0.000 1.140 202 T CB -0.408 68.463 68.868 0.006 0.000 0.872 202 T HN 0.896 nan 8.240 nan 0.000 0.446 203 S N 2.729 118.433 115.700 0.006 0.000 2.554 203 S HA 0.503 4.976 4.470 0.006 0.000 0.278 203 S C -2.768 171.831 174.600 -0.002 0.000 1.242 203 S CA -1.602 56.598 58.200 -0.000 0.000 1.051 203 S CB 1.064 64.264 63.200 -0.001 0.000 0.986 203 S HN 0.098 nan 8.310 nan 0.000 0.502 204 P HA 0.257 nan 4.420 nan 0.000 0.274 204 P C -0.582 176.698 177.300 -0.033 0.000 1.231 204 P CA -0.579 62.505 63.100 -0.025 0.000 0.790 204 P CB 0.383 32.061 31.700 -0.037 0.000 0.951 205 I N 2.708 123.249 120.570 -0.048 0.000 2.329 205 I HA 0.083 4.256 4.170 0.006 0.000 0.295 205 I C 0.514 176.590 176.117 -0.067 0.000 1.109 205 I CA -0.415 60.855 61.300 -0.051 0.000 1.297 205 I CB -0.163 37.801 38.000 -0.060 0.000 1.433 205 I HN 0.022 nan 8.210 nan 0.000 0.509 206 V N 7.185 127.068 119.914 -0.051 0.000 2.509 206 V HA 0.411 4.534 4.120 0.006 0.000 0.284 206 V C 0.235 176.303 176.094 -0.044 0.000 1.047 206 V CA -0.505 61.763 62.300 -0.054 0.000 0.952 206 V CB 1.679 33.478 31.823 -0.039 0.000 0.988 206 V HN 0.616 nan 8.190 nan 0.000 0.469 207 K N 2.654 123.025 120.400 -0.048 0.000 2.619 207 K HA 0.623 4.947 4.320 0.006 0.000 0.251 207 K C -1.011 175.602 176.600 0.022 0.000 0.987 207 K CA 0.044 56.316 56.287 -0.024 0.000 0.844 207 K CB 1.917 34.386 32.500 -0.051 0.000 1.237 207 K HN 0.753 nan 8.250 nan 0.000 0.447 208 S N 3.333 119.075 115.700 0.071 0.000 2.618 208 S HA 0.883 5.357 4.470 0.006 0.000 0.277 208 S C -1.742 173.002 174.600 0.241 0.000 1.138 208 S CA -0.697 57.592 58.200 0.148 0.000 0.844 208 S CB 0.436 63.667 63.200 0.053 0.000 1.127 208 S HN 0.464 nan 8.310 nan 0.000 0.474 209 F N 0.931 120.912 119.950 0.052 0.000 2.626 209 F HA 0.806 5.336 4.527 0.005 0.000 0.311 209 F C -1.043 174.801 175.800 0.072 0.000 1.088 209 F CA -0.995 57.033 58.000 0.048 0.000 0.949 209 F CB 0.811 39.837 39.000 0.042 0.000 1.322 209 F HN 0.478 nan 8.300 nan 0.000 0.461 210 N N 1.257 119.976 118.700 0.031 0.000 2.319 210 N HA 0.534 5.278 4.740 0.006 0.000 0.305 210 N C -0.814 174.711 175.510 0.024 0.000 1.103 210 N CA -0.961 52.040 53.050 -0.081 0.000 0.815 210 N CB 1.896 40.369 38.487 -0.024 0.000 1.288 210 N HN 0.534 nan 8.380 nan 0.000 0.493 211 R N 0.000 120.475 120.500 -0.041 0.000 2.786 211 R HA 0.000 4.343 4.340 0.006 0.000 0.208 211 R CA 0.000 56.119 56.100 0.032 0.000 0.921 211 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535