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 1rzg_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRASQSIS NWLAWYQQKP GRAPKLLMYK DATA SEQUENCE ASSLKSGVPS RFSGSGSGTE FTLTISSLQS DDFATYYcQQ HDSSPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.026 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 1.396 121.947 120.570 -0.032 0.000 3.352 2 I HA -0.240 3.931 4.170 0.001 0.000 0.344 2 I C 0.926 177.040 176.117 -0.004 0.000 1.229 2 I CA 1.177 62.467 61.300 -0.015 0.000 1.458 2 I CB 0.169 38.154 38.000 -0.025 0.000 1.321 2 I HN 0.283 nan 8.210 nan 0.000 0.494 3 Q N 7.635 127.444 119.800 0.015 0.000 2.241 3 Q HA 0.476 4.816 4.340 0.001 0.000 0.254 3 Q C -0.984 175.040 176.000 0.040 0.000 0.917 3 Q CA -0.928 54.893 55.803 0.030 0.000 0.919 3 Q CB 1.240 29.999 28.738 0.035 0.000 1.237 3 Q HN 0.487 nan 8.270 nan 0.000 0.434 4 M N 2.612 122.242 119.600 0.050 0.000 2.336 4 M HA 0.392 4.873 4.480 0.001 0.000 0.342 4 M C -0.903 175.446 176.300 0.081 0.000 1.128 4 M CA -0.407 54.926 55.300 0.055 0.000 1.016 4 M CB 1.499 34.121 32.600 0.037 0.000 1.665 4 M HN 0.572 nan 8.290 nan 0.000 0.445 5 T N 3.005 117.612 114.554 0.088 0.000 2.840 5 T HA 0.484 4.834 4.350 0.001 0.000 0.287 5 T C -0.329 174.445 174.700 0.124 0.000 0.991 5 T CA -0.603 61.557 62.100 0.101 0.000 0.964 5 T CB 1.780 70.701 68.868 0.088 0.000 0.954 5 T HN 0.502 nan 8.240 nan 0.000 0.438 6 Q N 1.772 121.654 119.800 0.136 0.000 2.274 6 Q HA 0.721 5.062 4.340 0.001 0.000 0.260 6 Q C -0.673 175.413 176.000 0.143 0.000 0.974 6 Q CA -0.770 55.134 55.803 0.170 0.000 0.876 6 Q CB 1.742 30.596 28.738 0.193 0.000 1.297 6 Q HN 0.820 nan 8.270 nan 0.000 0.446 7 S N 1.404 117.194 115.700 0.151 0.000 2.536 7 S HA 0.684 5.154 4.470 0.001 0.000 0.271 7 S C -2.896 171.768 174.600 0.106 0.000 1.134 7 S CA -1.436 56.831 58.200 0.112 0.000 0.897 7 S CB 1.969 65.225 63.200 0.093 0.000 1.094 7 S HN 0.268 nan 8.310 nan 0.000 0.473 8 P HA 0.445 nan 4.420 nan 0.000 0.279 8 P C 0.738 178.086 177.300 0.080 0.000 1.276 8 P CA -0.673 62.470 63.100 0.072 0.000 0.801 8 P CB 0.772 32.507 31.700 0.059 0.000 1.127 9 S N -1.372 114.369 115.700 0.067 0.000 2.387 9 S HA -0.003 4.467 4.470 0.001 0.000 0.226 9 S C 0.458 175.098 174.600 0.066 0.000 1.026 9 S CA 1.304 59.542 58.200 0.064 0.000 0.972 9 S CB -0.375 62.855 63.200 0.051 0.000 0.814 9 S HN 0.535 nan 8.310 nan 0.000 0.477 10 T N 1.299 115.892 114.554 0.065 0.000 2.879 10 T HA 0.513 4.864 4.350 0.001 0.000 0.290 10 T C -1.439 173.315 174.700 0.090 0.000 0.993 10 T CA -0.413 61.736 62.100 0.080 0.000 0.975 10 T CB 1.633 70.537 68.868 0.060 0.000 0.981 10 T HN 0.215 nan 8.240 nan 0.000 0.439 11 L N 2.955 124.247 121.223 0.116 0.000 2.319 11 L HA 0.595 4.936 4.340 0.001 0.000 0.281 11 L C -0.423 176.543 176.870 0.160 0.000 1.005 11 L CA -0.395 54.511 54.840 0.110 0.000 0.828 11 L CB 1.205 43.311 42.059 0.078 0.000 1.227 11 L HN 0.579 nan 8.230 nan 0.000 0.415 12 S N 3.896 119.692 115.700 0.159 0.000 2.457 12 S HA 0.852 5.322 4.470 0.001 0.000 0.289 12 S C -0.146 174.564 174.600 0.183 0.000 1.163 12 S CA -0.463 57.864 58.200 0.211 0.000 1.078 12 S CB 1.601 64.941 63.200 0.234 0.000 0.987 12 S HN 0.757 nan 8.310 nan 0.000 0.482 13 A N 2.638 125.605 122.820 0.245 0.000 2.567 13 A HA 0.894 5.215 4.320 0.001 0.000 0.289 13 A C -0.723 177.019 177.584 0.262 0.000 1.177 13 A CA -0.787 51.369 52.037 0.198 0.000 0.694 13 A CB 1.291 20.366 19.000 0.126 0.000 1.292 13 A HN 0.600 nan 8.150 nan 0.000 0.425 14 S N -0.176 115.632 115.700 0.180 0.000 2.532 14 S HA 0.597 5.068 4.470 0.001 0.000 0.301 14 S C 0.072 174.778 174.600 0.176 0.000 1.083 14 S CA -0.259 58.048 58.200 0.178 0.000 1.025 14 S CB 1.541 64.786 63.200 0.076 0.000 1.056 14 S HN 1.696 nan 8.310 nan 0.000 0.494 15 V N 0.902 120.947 119.914 0.218 0.000 2.928 15 V HA 0.529 4.649 4.120 0.001 0.000 0.307 15 V C 1.283 177.398 176.094 0.035 0.000 1.105 15 V CA 0.685 63.059 62.300 0.124 0.000 1.223 15 V CB -0.545 31.361 31.823 0.138 0.000 0.930 15 V HN 1.448 nan 8.190 nan 0.000 0.499 16 G N 2.167 110.956 108.800 -0.019 0.000 2.241 16 G HA2 -0.216 3.744 3.960 0.001 0.000 0.244 16 G HA3 -0.216 3.744 3.960 0.001 0.000 0.244 16 G C -0.008 174.863 174.900 -0.049 0.000 0.998 16 G CA 0.276 45.356 45.100 -0.033 0.000 0.621 16 G HN 0.927 nan 8.290 nan 0.000 0.519 17 D N 0.238 120.611 120.400 -0.045 0.000 2.357 17 D HA 0.417 5.057 4.640 0.001 0.000 0.242 17 D C 0.791 177.032 176.300 -0.099 0.000 1.153 17 D CA -0.054 53.914 54.000 -0.053 0.000 0.918 17 D CB 0.622 41.404 40.800 -0.029 0.000 1.181 17 D HN 0.423 nan 8.370 nan 0.000 0.435 18 R N 1.048 121.492 120.500 -0.093 0.000 2.255 18 R HA 0.449 4.789 4.340 0.001 0.000 0.326 18 R C -1.312 174.913 176.300 -0.125 0.000 0.986 18 R CA -0.517 55.510 56.100 -0.123 0.000 0.847 18 R CB 0.530 30.771 30.300 -0.098 0.000 1.111 18 R HN 0.141 nan 8.270 nan 0.000 0.452 19 V N 2.929 122.739 119.914 -0.174 0.000 2.815 19 V HA 0.541 4.661 4.120 0.001 0.000 0.314 19 V C -0.324 175.655 176.094 -0.193 0.000 1.064 19 V CA -0.622 61.577 62.300 -0.167 0.000 0.952 19 V CB 2.428 34.135 31.823 -0.192 0.000 1.020 19 V HN 0.831 nan 8.190 nan 0.000 0.439 20 T N 3.991 118.452 114.554 -0.155 0.000 2.991 20 T HA 0.633 4.984 4.350 0.001 0.000 0.303 20 T C -0.765 173.859 174.700 -0.127 0.000 1.015 20 T CA -0.191 61.814 62.100 -0.159 0.000 1.007 20 T CB 1.190 69.996 68.868 -0.104 0.000 1.034 20 T HN 0.381 nan 8.240 nan 0.000 0.446 21 I N 2.905 123.369 120.570 -0.177 0.000 2.562 21 I HA 0.578 4.748 4.170 0.001 0.000 0.301 21 I C 0.598 176.749 176.117 0.057 0.000 1.003 21 I CA -0.834 60.424 61.300 -0.070 0.000 1.127 21 I CB 2.242 40.170 38.000 -0.120 0.000 1.304 21 I HN 0.672 nan 8.210 nan 0.000 0.446 22 T N 1.242 115.915 114.554 0.198 0.000 2.912 22 T HA 0.598 4.949 4.350 0.001 0.000 0.288 22 T C -0.856 174.089 174.700 0.408 0.000 1.030 22 T CA -0.781 61.495 62.100 0.293 0.000 1.020 22 T CB 1.827 70.799 68.868 0.174 0.000 1.056 22 T HN 0.736 nan 8.240 nan 0.000 0.480 23 c N 2.845 121.702 118.600 0.428 0.000 2.516 23 c HA 0.721 5.292 4.570 0.001 0.000 0.338 23 c C -0.804 173.455 174.090 0.281 0.000 1.132 23 c CA -0.569 55.934 56.329 0.290 0.000 1.310 23 c CB 0.245 42.815 42.510 0.100 0.000 1.898 23 c HN 1.078 nan 8.230 nan 0.000 0.452 24 R N 3.975 124.592 120.500 0.195 0.000 2.562 24 R HA 0.758 5.098 4.340 0.001 0.000 0.298 24 R C -0.319 176.068 176.300 0.145 0.000 0.961 24 R CA -0.309 55.902 56.100 0.185 0.000 0.881 24 R CB 1.956 32.331 30.300 0.125 0.000 1.159 24 R HN 0.847 nan 8.270 nan 0.000 0.450 25 A N 0.999 123.920 122.820 0.169 0.000 2.306 25 A HA 0.249 4.570 4.320 0.001 0.000 0.314 25 A C 1.028 178.662 177.584 0.084 0.000 1.164 25 A CA -0.587 51.519 52.037 0.114 0.000 0.822 25 A CB 0.993 20.080 19.000 0.144 0.000 1.130 25 A HN 0.883 nan 8.150 nan 0.000 0.496 26 S N 1.317 117.051 115.700 0.057 0.000 2.515 26 S HA 0.024 4.494 4.470 0.001 0.000 0.231 26 S C 0.599 175.222 174.600 0.038 0.000 0.987 26 S CA 0.853 59.080 58.200 0.044 0.000 0.936 26 S CB -0.222 62.998 63.200 0.033 0.000 0.766 26 S HN 0.760 nan 8.310 nan 0.000 0.528 27 Q N -0.050 119.776 119.800 0.045 0.000 2.615 27 Q HA 0.528 4.868 4.340 0.001 0.000 0.298 27 Q C -1.167 174.868 176.000 0.059 0.000 1.023 27 Q CA -0.752 55.074 55.803 0.039 0.000 0.768 27 Q CB 1.825 30.579 28.738 0.027 0.000 1.500 27 Q HN 0.194 nan 8.270 nan 0.000 0.441 28 S N 0.528 116.258 115.700 0.050 0.000 2.580 28 S HA 0.425 4.895 4.470 0.001 0.000 0.274 28 S C 0.253 174.901 174.600 0.081 0.000 1.329 28 S CA -0.317 57.920 58.200 0.062 0.000 1.036 28 S CB 0.129 63.349 63.200 0.032 0.000 0.919 28 S HN 0.560 nan 8.310 nan 0.000 0.515 29 I N 0.443 121.079 120.570 0.110 0.000 3.820 29 I HA 0.354 4.524 4.170 0.001 0.000 0.323 29 I C 0.329 176.442 176.117 -0.006 0.000 1.482 29 I CA -0.652 60.717 61.300 0.115 0.000 1.048 29 I CB -0.470 37.587 38.000 0.094 0.000 1.436 29 I HN 0.607 nan 8.210 nan 0.000 0.575 30 S N 2.597 118.248 115.700 -0.082 0.000 4.059 30 S HA -0.342 4.128 4.470 0.001 0.000 0.624 30 S C 0.666 175.111 174.600 -0.258 0.000 2.019 30 S CA 1.881 59.886 58.200 -0.325 0.000 4.197 30 S CB -1.170 61.555 63.200 -0.791 0.000 0.215 30 S HN 0.823 nan 8.310 nan 0.000 0.609 31 N N 0.637 118.928 118.700 -0.680 0.000 2.275 31 N HA 0.232 4.973 4.740 0.001 0.000 0.236 31 N C -0.832 174.531 175.510 -0.244 0.000 1.154 31 N CA -0.047 52.837 53.050 -0.278 0.000 0.866 31 N CB 0.310 38.611 38.487 -0.310 0.000 1.093 31 N HN 0.537 nan 8.380 nan 0.000 0.515 32 W N 2.067 123.267 121.300 -0.166 0.000 1.395 32 W HA 0.326 4.986 4.660 0.000 0.000 0.451 32 W C -0.345 175.787 176.519 -0.645 0.000 0.619 32 W CA -0.814 56.137 57.345 -0.656 0.000 2.212 32 W CB -0.055 29.012 29.460 -0.654 0.000 1.537 32 W HN 0.020 nan 8.180 nan 0.000 0.275 33 L N 1.943 123.098 121.223 -0.113 0.000 2.386 33 L HA 0.845 5.185 4.340 0.001 0.000 0.271 33 L C -0.343 176.526 176.870 -0.002 0.000 0.993 33 L CA -0.723 53.962 54.840 -0.259 0.000 0.819 33 L CB 1.400 42.866 42.059 -0.988 0.000 1.294 33 L HN 0.063 nan 8.230 nan 0.000 0.414 34 A N 3.408 126.172 122.820 -0.094 0.000 2.354 34 A HA 0.838 5.159 4.320 0.001 0.000 0.321 34 A C -1.980 175.379 177.584 -0.374 0.000 1.125 34 A CA -0.453 51.483 52.037 -0.167 0.000 0.799 34 A CB 0.814 19.696 19.000 -0.198 0.000 1.293 34 A HN 0.731 nan 8.150 nan 0.000 0.452 35 W N -0.058 121.107 121.300 -0.225 0.000 2.785 35 W HA 0.661 5.322 4.660 0.001 0.000 0.333 35 W C -1.321 175.045 176.519 -0.256 0.000 1.062 35 W CA 0.030 57.337 57.345 -0.064 0.000 1.233 35 W CB 1.695 31.181 29.460 0.043 0.000 1.413 35 W HN 0.621 nan 8.180 nan 0.000 0.489 36 Y N 1.042 121.630 120.300 0.480 0.000 2.536 36 Y HA 0.418 4.969 4.550 0.001 0.000 0.347 36 Y C -0.127 175.939 175.900 0.276 0.000 1.000 36 Y CA -1.395 56.896 58.100 0.318 0.000 1.051 36 Y CB 2.203 40.829 38.460 0.277 0.000 1.259 36 Y HN 0.294 nan 8.280 nan 0.000 0.468 37 Q N 2.437 122.369 119.800 0.220 0.000 2.337 37 Q HA 0.463 4.803 4.340 0.001 0.000 0.266 37 Q C -1.634 174.342 176.000 -0.040 0.000 1.023 37 Q CA -0.857 54.849 55.803 -0.163 0.000 0.829 37 Q CB 2.239 30.832 28.738 -0.241 0.000 1.306 37 Q HN 0.831 nan 8.270 nan 0.000 0.449 38 Q N 3.119 122.863 119.800 -0.094 0.000 2.289 38 Q HA 0.398 4.739 4.340 0.001 0.000 0.270 38 Q C -1.715 174.276 176.000 -0.016 0.000 1.038 38 Q CA -0.572 55.240 55.803 0.014 0.000 0.812 38 Q CB 1.865 30.688 28.738 0.141 0.000 1.300 38 Q HN 0.533 nan 8.270 nan 0.000 0.427 39 K N 3.634 124.036 120.400 0.003 0.000 2.123 39 K HA 0.502 4.822 4.320 0.001 0.000 0.259 39 K C -2.551 174.068 176.600 0.033 0.000 0.960 39 K CA -2.047 54.252 56.287 0.021 0.000 0.872 39 K CB 1.384 33.899 32.500 0.025 0.000 1.079 39 K HN 0.416 nan 8.250 nan 0.000 0.440 40 P HA -0.144 nan 4.420 nan 0.000 0.261 40 P C 0.579 177.896 177.300 0.027 0.000 1.165 40 P CA 1.295 64.420 63.100 0.041 0.000 0.759 40 P CB 0.347 32.076 31.700 0.048 0.000 0.772 41 G N 2.374 111.186 108.800 0.021 0.000 2.257 41 G HA2 -0.304 3.656 3.960 0.001 0.000 0.267 41 G HA3 -0.304 3.656 3.960 0.001 0.000 0.267 41 G C 0.241 175.143 174.900 0.003 0.000 0.984 41 G CA 0.020 45.126 45.100 0.010 0.000 0.626 41 G HN 0.590 nan 8.290 nan 0.000 0.540 42 R N 0.406 120.910 120.500 0.006 0.000 2.643 42 R HA 0.738 5.079 4.340 0.001 0.000 0.272 42 R C 0.521 176.816 176.300 -0.009 0.000 0.995 42 R CA -0.234 55.867 56.100 0.001 0.000 1.032 42 R CB 1.134 31.439 30.300 0.008 0.000 1.126 42 R HN 0.456 nan 8.270 nan 0.000 0.505 43 A N 2.608 125.420 122.820 -0.015 0.000 2.407 43 A HA 0.354 4.675 4.320 0.001 0.000 0.248 43 A C -2.028 175.547 177.584 -0.015 0.000 1.082 43 A CA -1.210 50.808 52.037 -0.031 0.000 0.785 43 A CB -0.274 18.709 19.000 -0.029 0.000 1.020 43 A HN 0.415 nan 8.150 nan 0.000 0.489 44 P HA 0.214 nan 4.420 nan 0.000 0.269 44 P C -0.550 176.803 177.300 0.090 0.000 1.217 44 P CA -0.016 63.096 63.100 0.020 0.000 0.783 44 P CB 0.428 32.073 31.700 -0.092 0.000 0.898 45 K N 1.724 122.225 120.400 0.167 0.000 2.378 45 K HA 0.440 4.761 4.320 0.001 0.000 0.252 45 K C -1.224 175.527 176.600 0.252 0.000 0.931 45 K CA -0.983 55.398 56.287 0.157 0.000 0.794 45 K CB 0.977 33.512 32.500 0.058 0.000 1.181 45 K HN 0.235 nan 8.250 nan 0.000 0.425 46 L N 5.908 127.253 121.223 0.202 0.000 2.361 46 L HA 0.196 4.537 4.340 0.001 0.000 0.278 46 L C -0.058 176.788 176.870 -0.041 0.000 1.113 46 L CA 0.412 55.270 54.840 0.030 0.000 0.849 46 L CB 0.499 42.582 42.059 0.041 0.000 1.155 46 L HN 0.878 nan 8.230 nan 0.000 0.452 47 L N 4.158 125.323 121.223 -0.096 0.000 2.349 47 L HA 0.331 4.672 4.340 0.001 0.000 0.200 47 L C 0.641 177.480 176.870 -0.053 0.000 1.064 47 L CA 0.335 55.109 54.840 -0.110 0.000 0.821 47 L CB 0.051 42.033 42.059 -0.128 0.000 1.027 47 L HN 0.573 nan 8.230 nan 0.000 0.476 48 M N -1.215 118.382 119.600 -0.006 0.000 2.520 48 M HA 0.362 4.842 4.480 0.001 0.000 0.283 48 M C -1.889 174.436 176.300 0.043 0.000 1.237 48 M CA -0.698 54.605 55.300 0.005 0.000 0.885 48 M CB 3.176 35.828 32.600 0.087 0.000 1.727 48 M HN -0.038 nan 8.290 nan 0.000 0.468 49 Y N -1.194 119.116 120.300 0.017 0.000 2.581 49 Y HA 0.641 5.191 4.550 0.001 0.000 0.345 49 Y C -0.439 175.563 175.900 0.169 0.000 1.036 49 Y CA -1.574 56.526 58.100 -0.001 0.000 1.042 49 Y CB 1.171 39.561 38.460 -0.118 0.000 1.289 49 Y HN 0.774 nan 8.280 nan 0.000 0.471 50 K N 1.799 122.528 120.400 0.550 0.000 3.117 50 K HA -0.163 4.157 4.320 0.001 0.000 0.269 50 K C 0.760 177.502 176.600 0.238 0.000 1.098 50 K CA 0.687 57.281 56.287 0.513 0.000 0.785 50 K CB -1.729 31.074 32.500 0.504 0.000 1.242 50 K HN 1.644 nan 8.250 nan 0.000 0.491 51 A N -1.357 121.600 122.820 0.227 0.000 2.617 51 A HA -0.375 3.945 4.320 0.001 0.000 0.236 51 A C 1.281 178.993 177.584 0.214 0.000 0.551 51 A CA 2.660 54.844 52.037 0.246 0.000 1.144 51 A CB -1.913 17.275 19.000 0.313 0.000 1.384 51 A HN 1.247 nan 8.150 nan 0.000 0.694 52 S N -1.946 113.804 115.700 0.084 0.000 2.993 52 S HA 0.533 5.003 4.470 0.001 0.000 0.257 52 S C 0.012 174.553 174.600 -0.097 0.000 0.997 52 S CA 0.817 59.030 58.200 0.021 0.000 1.191 52 S CB 0.157 63.377 63.200 0.033 0.000 1.143 52 S HN 1.071 nan 8.310 nan 0.000 0.655 53 S N 2.994 118.531 115.700 -0.272 0.000 2.415 53 S HA 0.533 5.003 4.470 0.001 0.000 0.313 53 S C -0.244 174.004 174.600 -0.587 0.000 1.067 53 S CA -0.537 57.354 58.200 -0.516 0.000 1.099 53 S CB 0.251 62.895 63.200 -0.927 0.000 0.991 53 S HN 0.342 nan 8.310 nan 0.000 0.491 54 L N 3.055 124.131 121.223 -0.245 0.000 2.456 54 L HA 0.281 4.621 4.340 0.001 0.000 0.272 54 L C 0.560 177.408 176.870 -0.037 0.000 1.189 54 L CA 0.118 54.888 54.840 -0.117 0.000 0.846 54 L CB 0.095 42.134 42.059 -0.034 0.000 1.111 54 L HN 0.395 nan 8.230 nan 0.000 0.475 55 K N 1.119 121.548 120.400 0.048 0.000 2.295 55 K HA 0.196 4.516 4.320 0.001 0.000 0.270 55 K C -0.250 176.396 176.600 0.076 0.000 1.011 55 K CA 0.097 56.469 56.287 0.141 0.000 0.953 55 K CB 0.594 33.154 32.500 0.101 0.000 0.956 55 K HN 0.608 nan 8.250 nan 0.000 0.477 56 S N 2.087 117.839 115.700 0.086 0.000 2.544 56 S HA 0.312 4.782 4.470 0.001 0.000 0.290 56 S C 1.054 175.676 174.600 0.036 0.000 1.276 56 S CA 0.641 58.874 58.200 0.055 0.000 1.075 56 S CB 0.211 63.442 63.200 0.052 0.000 0.849 56 S HN 0.865 nan 8.310 nan 0.000 0.494 57 G N 2.001 110.819 108.800 0.030 0.000 2.259 57 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 57 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 57 G C 0.112 175.024 174.900 0.019 0.000 1.001 57 G CA -0.239 44.875 45.100 0.024 0.000 0.627 57 G HN 0.722 nan 8.290 nan 0.000 0.501 58 V N 3.404 123.322 119.914 0.006 0.000 2.529 58 V HA 0.359 4.479 4.120 0.001 0.000 0.292 58 V C -1.133 174.995 176.094 0.057 0.000 1.028 58 V CA -0.725 61.563 62.300 -0.021 0.000 1.074 58 V CB 0.873 32.645 31.823 -0.086 0.000 0.958 58 V HN 0.228 nan 8.190 nan 0.000 0.481 59 P HA 0.055 nan 4.420 nan 0.000 0.265 59 P C 0.789 178.217 177.300 0.213 0.000 1.187 59 P CA 0.275 63.490 63.100 0.193 0.000 0.766 59 P CB 0.448 32.315 31.700 0.278 0.000 0.820 60 S N 2.099 117.865 115.700 0.110 0.000 2.469 60 S HA -0.172 4.299 4.470 0.001 0.000 0.238 60 S C 1.534 176.160 174.600 0.043 0.000 0.998 60 S CA 0.939 59.181 58.200 0.069 0.000 0.957 60 S CB -0.513 62.706 63.200 0.031 0.000 0.764 60 S HN 0.575 nan 8.310 nan 0.000 0.514 61 R N 0.161 120.671 120.500 0.016 0.000 2.280 61 R HA 0.069 4.410 4.340 0.001 0.000 0.207 61 R C -0.397 175.762 176.300 -0.235 0.000 1.043 61 R CA 0.545 56.560 56.100 -0.141 0.000 1.006 61 R CB -0.429 29.723 30.300 -0.246 0.000 0.885 61 R HN 0.243 nan 8.270 nan 0.000 0.467 62 F N 1.962 121.865 119.950 -0.079 0.000 2.410 62 F HA 0.315 4.842 4.527 0.001 0.000 0.349 62 F C 0.303 176.039 175.800 -0.107 0.000 1.117 62 F CA -0.389 57.545 58.000 -0.110 0.000 1.104 62 F CB 1.763 40.715 39.000 -0.080 0.000 1.122 62 F HN 0.059 nan 8.300 nan 0.000 0.483 63 S N 1.727 117.440 115.700 0.022 0.000 2.536 63 S HA 0.883 5.353 4.470 0.001 0.000 0.271 63 S C -0.752 173.810 174.600 -0.064 0.000 1.134 63 S CA -0.812 57.378 58.200 -0.017 0.000 0.897 63 S CB 1.628 64.807 63.200 -0.035 0.000 1.094 63 S HN 0.914 nan 8.310 nan 0.000 0.473 64 G N 0.721 109.509 108.800 -0.020 0.000 2.481 64 G HA2 0.771 4.731 3.960 0.001 0.000 0.315 64 G HA3 0.771 4.731 3.960 0.001 0.000 0.315 64 G C -0.630 174.323 174.900 0.088 0.000 1.231 64 G CA -0.503 44.610 45.100 0.021 0.000 0.968 64 G HN 1.614 nan 8.290 nan 0.000 0.482 65 S N -0.887 114.900 115.700 0.144 0.000 2.638 65 S HA 0.960 5.430 4.470 0.001 0.000 0.274 65 S C -0.072 174.631 174.600 0.172 0.000 1.157 65 S CA 0.009 58.280 58.200 0.119 0.000 0.826 65 S CB 1.715 64.935 63.200 0.034 0.000 1.139 65 S HN 2.630 nan 8.310 nan 0.000 0.474 66 G N -0.099 108.712 108.800 0.018 0.000 2.423 66 G HA2 0.460 4.420 3.960 0.001 0.000 0.684 66 G HA3 0.460 4.420 3.960 0.001 0.000 0.684 66 G C -0.608 174.034 174.900 -0.430 0.000 1.309 66 G CA 0.091 45.031 45.100 -0.267 0.000 0.950 66 G HN 2.446 nan 8.290 nan 0.000 0.587 67 S N -1.162 113.999 115.700 -0.899 0.000 2.558 67 S HA 0.833 5.303 4.470 0.001 0.000 0.277 67 S C 1.138 175.434 174.600 -0.507 0.000 1.143 67 S CA 0.773 58.655 58.200 -0.530 0.000 0.865 67 S CB 1.263 64.332 63.200 -0.219 0.000 1.102 67 S HN 3.102 nan 8.310 nan 0.000 0.454 68 G N 1.793 110.531 108.800 -0.103 0.000 5.266 68 G HA2 -0.379 3.582 3.960 0.001 0.000 0.262 68 G HA3 -0.379 3.582 3.960 0.001 0.000 0.262 68 G C 0.952 175.909 174.900 0.095 0.000 1.359 68 G CA 1.531 46.622 45.100 -0.015 0.000 0.955 68 G HN 2.104 nan 8.290 nan 0.000 0.754 69 T N -0.023 114.487 114.554 -0.074 0.000 3.046 69 T HA 0.361 4.711 4.350 0.001 0.000 0.270 69 T C -0.319 174.381 174.700 -0.000 0.000 0.920 69 T CA 1.153 63.296 62.100 0.071 0.000 0.874 69 T CB 0.228 69.115 68.868 0.030 0.000 1.214 69 T HN 0.359 nan 8.240 nan 0.000 0.536 70 E N 1.253 121.223 120.200 -0.382 0.000 2.165 70 E HA 0.554 4.904 4.350 0.001 0.000 0.266 70 E C -1.515 174.727 176.600 -0.598 0.000 0.889 70 E CA -0.365 55.867 56.400 -0.279 0.000 0.756 70 E CB 1.362 30.954 29.700 -0.180 0.000 1.131 70 E HN 0.373 nan 8.360 nan 0.000 0.411 71 F N 0.110 120.135 119.950 0.125 0.000 2.613 71 F HA 0.531 5.058 4.527 0.001 0.000 0.314 71 F C 0.419 176.400 175.800 0.301 0.000 1.075 71 F CA -0.805 57.321 58.000 0.209 0.000 0.945 71 F CB 2.181 41.333 39.000 0.253 0.000 1.310 71 F HN 0.169 nan 8.300 nan 0.000 0.467 72 T N -0.022 114.806 114.554 0.456 0.000 2.916 72 T HA 0.710 5.060 4.350 0.001 0.000 0.305 72 T C -1.886 172.775 174.700 -0.065 0.000 1.119 72 T CA -0.738 61.491 62.100 0.214 0.000 1.008 72 T CB 1.821 70.725 68.868 0.059 0.000 1.129 72 T HN 0.647 nan 8.240 nan 0.000 0.480 73 L N 1.894 122.800 121.223 -0.529 0.000 2.333 73 L HA 0.788 5.129 4.340 0.001 0.000 0.280 73 L C -0.628 175.959 176.870 -0.472 0.000 1.004 73 L CA 0.101 54.439 54.840 -0.837 0.000 0.820 73 L CB 1.857 42.895 42.059 -1.701 0.000 1.247 73 L HN 0.978 nan 8.230 nan 0.000 0.416 74 T N 6.250 120.610 114.554 -0.323 0.000 2.841 74 T HA 0.610 4.960 4.350 0.001 0.000 0.283 74 T C -0.328 174.183 174.700 -0.314 0.000 1.000 74 T CA -0.169 61.769 62.100 -0.270 0.000 0.977 74 T CB 1.174 69.934 68.868 -0.180 0.000 0.979 74 T HN 0.444 nan 8.240 nan 0.000 0.446 75 I N 2.976 123.318 120.570 -0.380 0.000 2.390 75 I HA 0.167 4.337 4.170 0.001 0.000 0.283 75 I C 1.639 177.547 176.117 -0.348 0.000 1.016 75 I CA -0.514 60.474 61.300 -0.520 0.000 1.151 75 I CB 1.719 39.325 38.000 -0.656 0.000 1.293 75 I HN 0.803 nan 8.210 nan 0.000 0.458 76 S N 3.314 118.841 115.700 -0.289 0.000 2.359 76 S HA -0.140 4.330 4.470 0.001 0.000 0.223 76 S C 1.005 175.499 174.600 -0.177 0.000 1.039 76 S CA 0.854 58.939 58.200 -0.192 0.000 1.042 76 S CB -0.054 63.057 63.200 -0.148 0.000 0.915 76 S HN 0.565 nan 8.310 nan 0.000 0.439 77 S N 0.589 116.167 115.700 -0.202 0.000 2.746 77 S HA 0.511 4.981 4.470 0.001 0.000 0.273 77 S C -0.872 173.608 174.600 -0.201 0.000 1.172 77 S CA -0.837 57.267 58.200 -0.160 0.000 1.116 77 S CB 0.554 63.688 63.200 -0.111 0.000 1.057 77 S HN 0.426 nan 8.310 nan 0.000 0.483 78 L N 5.205 126.300 121.223 -0.213 0.000 2.559 78 L HA 0.252 4.593 4.340 0.001 0.000 0.274 78 L C 0.105 176.862 176.870 -0.188 0.000 1.205 78 L CA 1.237 55.916 54.840 -0.269 0.000 0.907 78 L CB 0.368 42.256 42.059 -0.285 0.000 1.153 78 L HN 0.625 nan 8.230 nan 0.000 0.490 79 Q N 2.710 122.394 119.800 -0.194 0.000 2.248 79 Q HA 0.329 4.669 4.340 0.001 0.000 0.263 79 Q C 1.123 177.110 176.000 -0.022 0.000 1.007 79 Q CA -0.447 55.316 55.803 -0.066 0.000 0.877 79 Q CB 1.700 30.423 28.738 -0.026 0.000 1.315 79 Q HN 0.711 nan 8.270 nan 0.000 0.454 80 S N 0.865 116.636 115.700 0.119 0.000 2.387 80 S HA -0.212 4.259 4.470 0.001 0.000 0.230 80 S C 1.155 175.900 174.600 0.241 0.000 1.035 80 S CA 1.946 60.307 58.200 0.268 0.000 1.014 80 S CB -0.064 63.244 63.200 0.180 0.000 0.836 80 S HN 0.699 nan 8.310 nan 0.000 0.466 81 D N 0.776 121.257 120.400 0.135 0.000 2.371 81 D HA -0.070 4.570 4.640 0.001 0.000 0.221 81 D C 0.967 177.356 176.300 0.149 0.000 0.986 81 D CA 0.671 54.753 54.000 0.136 0.000 0.899 81 D CB -0.050 40.819 40.800 0.114 0.000 0.902 81 D HN 0.215 nan 8.370 nan 0.000 0.530 82 D N -0.743 119.698 120.400 0.069 0.000 2.305 82 D HA -0.033 4.607 4.640 0.001 0.000 0.206 82 D C 0.020 176.362 176.300 0.070 0.000 0.974 82 D CA 0.110 54.163 54.000 0.089 0.000 0.871 82 D CB -0.205 40.519 40.800 -0.127 0.000 0.947 82 D HN 0.271 nan 8.370 nan 0.000 0.516 83 F N 1.238 121.297 119.950 0.182 0.000 2.519 83 F HA 0.352 4.879 4.527 0.001 0.000 0.375 83 F C 1.034 176.920 175.800 0.142 0.000 1.084 83 F CA -0.120 57.980 58.000 0.167 0.000 1.147 83 F CB 0.389 39.449 39.000 0.100 0.000 1.088 83 F HN -0.117 nan 8.300 nan 0.000 0.555 84 A N 2.026 125.023 122.820 0.295 0.000 2.775 84 A HA 0.694 5.014 4.320 0.001 0.000 0.305 84 A C -0.972 176.634 177.584 0.037 0.000 1.082 84 A CA -0.883 51.209 52.037 0.091 0.000 0.591 84 A CB 0.548 19.496 19.000 -0.087 0.000 1.472 84 A HN 0.319 nan 8.150 nan 0.000 0.636 85 T N 0.777 115.252 114.554 -0.131 0.000 2.823 85 T HA 0.659 5.009 4.350 0.001 0.000 0.279 85 T C -1.567 172.927 174.700 -0.343 0.000 0.998 85 T CA 0.235 62.256 62.100 -0.131 0.000 0.994 85 T CB 0.494 69.282 68.868 -0.134 0.000 0.960 85 T HN 0.358 nan 8.240 nan 0.000 0.448 86 Y N 1.500 121.755 120.300 -0.075 0.000 2.393 86 Y HA 0.576 5.126 4.550 0.001 0.000 0.341 86 Y C -0.573 175.330 175.900 0.006 0.000 0.988 86 Y CA -1.092 57.064 58.100 0.093 0.000 1.078 86 Y CB 1.228 39.814 38.460 0.210 0.000 1.203 86 Y HN 0.584 nan 8.280 nan 0.000 0.453 87 Y N 1.463 122.066 120.300 0.504 0.000 2.446 87 Y HA 0.577 5.127 4.550 0.001 0.000 0.345 87 Y C 0.041 176.176 175.900 0.393 0.000 0.984 87 Y CA -1.304 57.045 58.100 0.415 0.000 1.058 87 Y CB 1.506 40.157 38.460 0.318 0.000 1.220 87 Y HN 0.753 nan 8.280 nan 0.000 0.455 88 c N 1.618 120.349 118.600 0.217 0.000 2.399 88 c HA 0.818 5.389 4.570 0.001 0.000 0.348 88 c C -0.704 173.370 174.090 -0.027 0.000 1.183 88 c CA -0.657 55.460 56.329 -0.352 0.000 2.023 88 c CB 1.424 43.293 42.510 -1.067 0.000 2.361 88 c HN 0.883 nan 8.230 nan 0.000 0.521 89 Q N 1.636 121.347 119.800 -0.149 0.000 2.268 89 Q HA 0.395 4.735 4.340 0.001 0.000 0.266 89 Q C -1.486 174.422 176.000 -0.154 0.000 1.006 89 Q CA -0.045 55.639 55.803 -0.197 0.000 0.824 89 Q CB 2.183 30.761 28.738 -0.267 0.000 1.306 89 Q HN 0.973 nan 8.270 nan 0.000 0.424 90 Q N 3.002 122.719 119.800 -0.139 0.000 2.267 90 Q HA 0.250 4.590 4.340 0.001 0.000 0.255 90 Q C -0.339 175.743 176.000 0.137 0.000 0.923 90 Q CA 0.013 55.785 55.803 -0.051 0.000 0.925 90 Q CB 0.638 29.332 28.738 -0.073 0.000 1.195 90 Q HN 0.650 nan 8.270 nan 0.000 0.417 91 H N 0.721 119.847 119.070 0.094 0.000 2.502 91 H HA 0.286 4.843 4.556 0.001 0.000 0.268 91 H C -0.765 174.658 175.328 0.159 0.000 1.177 91 H CA -0.204 55.933 56.048 0.149 0.000 0.961 91 H CB 0.235 29.967 29.762 -0.049 0.000 1.737 91 H HN 0.847 nan 8.280 nan 0.000 0.569 92 D N 1.645 122.101 120.400 0.092 0.000 2.197 92 D HA -0.046 4.594 4.640 0.001 0.000 0.212 92 D C 0.413 176.717 176.300 0.007 0.000 0.963 92 D CA 1.139 55.172 54.000 0.055 0.000 0.864 92 D CB 0.668 41.583 40.800 0.192 0.000 1.009 92 D HN 0.439 nan 8.370 nan 0.000 0.479 93 S N -1.767 113.885 115.700 -0.080 0.000 2.587 93 S HA 0.422 4.893 4.470 0.001 0.000 0.269 93 S C -0.814 173.298 174.600 -0.815 0.000 1.154 93 S CA -0.966 57.064 58.200 -0.284 0.000 0.824 93 S CB 1.276 64.385 63.200 -0.151 0.000 1.118 93 S HN 0.022 nan 8.310 nan 0.000 0.462 94 S N 2.153 117.375 115.700 -0.798 0.000 2.565 94 S HA 0.552 5.022 4.470 0.001 0.000 0.276 94 S C -2.236 172.128 174.600 -0.393 0.000 1.326 94 S CA -0.907 56.819 58.200 -0.790 0.000 1.045 94 S CB -0.268 62.721 63.200 -0.352 0.000 0.918 94 S HN 0.673 nan 8.310 nan 0.000 0.505 95 P HA 0.214 nan 4.420 nan 0.000 0.281 95 P C -1.281 175.809 177.300 -0.350 0.000 1.252 95 P CA -0.358 62.579 63.100 -0.272 0.000 0.778 95 P CB 0.180 31.817 31.700 -0.104 0.000 0.895 96 Y N 1.358 121.622 120.300 -0.060 0.000 2.544 96 Y HA 0.238 4.789 4.550 0.001 0.000 0.330 96 Y C 1.615 177.425 175.900 -0.150 0.000 1.136 96 Y CA 0.512 58.537 58.100 -0.125 0.000 1.417 96 Y CB 0.357 38.725 38.460 -0.154 0.000 1.229 96 Y HN 0.352 nan 8.280 nan 0.000 0.532 97 T N 0.534 115.034 114.554 -0.090 0.000 2.887 97 T HA 0.728 5.078 4.350 0.001 0.000 0.288 97 T C -0.903 173.685 174.700 -0.187 0.000 1.021 97 T CA -0.949 61.114 62.100 -0.062 0.000 1.000 97 T CB 1.233 70.098 68.868 -0.005 0.000 1.034 97 T HN 0.250 nan 8.240 nan 0.000 0.467 98 F N 0.294 120.263 119.950 0.033 0.000 2.523 98 F HA 0.712 5.240 4.527 0.000 0.000 0.329 98 F C 1.230 177.077 175.800 0.078 0.000 1.061 98 F CA -0.680 57.347 58.000 0.045 0.000 0.967 98 F CB 1.425 40.427 39.000 0.003 0.000 1.218 98 F HN 0.985 nan 8.300 nan 0.000 0.480 99 G N 0.108 109.100 108.800 0.320 0.000 2.599 99 G HA2 0.223 4.183 3.960 0.001 0.000 0.264 99 G HA3 0.223 4.183 3.960 0.001 0.000 0.264 99 G C 0.161 175.263 174.900 0.337 0.000 1.200 99 G CA -0.422 44.823 45.100 0.242 0.000 0.896 99 G HN 0.524 nan 8.290 nan 0.000 0.536 100 Q N -0.247 119.703 119.800 0.249 0.000 2.444 100 Q HA 0.198 4.538 4.340 0.001 0.000 0.206 100 Q C 1.256 177.400 176.000 0.240 0.000 0.948 100 Q CA 0.729 56.685 55.803 0.255 0.000 0.946 100 Q CB -0.067 28.768 28.738 0.161 0.000 1.027 100 Q HN 1.185 nan 8.270 nan 0.000 0.513 101 G N 0.327 109.210 108.800 0.139 0.000 2.692 101 G HA2 -0.157 3.803 3.960 0.001 0.000 0.686 101 G HA3 -0.157 3.803 3.960 0.001 0.000 0.686 101 G C -0.717 174.143 174.900 -0.066 0.000 1.243 101 G CA -0.507 44.435 45.100 -0.262 0.000 0.782 101 G HN 0.062 nan 8.290 nan 0.000 0.625 102 T N 2.023 116.557 114.554 -0.033 0.000 2.847 102 T HA 0.484 4.834 4.350 0.001 0.000 0.291 102 T C 0.242 175.006 174.700 0.107 0.000 0.998 102 T CA -0.603 61.547 62.100 0.083 0.000 0.967 102 T CB 1.517 70.478 68.868 0.156 0.000 0.954 102 T HN 0.707 nan 8.240 nan 0.000 0.441 103 K N 4.148 124.607 120.400 0.097 0.000 2.316 103 K HA 0.375 4.695 4.320 0.001 0.000 0.289 103 K C -0.598 176.125 176.600 0.205 0.000 1.070 103 K CA -0.524 55.847 56.287 0.139 0.000 0.928 103 K CB 0.482 33.052 32.500 0.116 0.000 1.039 103 K HN 0.534 nan 8.250 nan 0.000 0.480 104 L N 5.965 127.361 121.223 0.287 0.000 2.259 104 L HA 0.227 4.568 4.340 0.001 0.000 0.288 104 L C -0.424 176.721 176.870 0.457 0.000 1.051 104 L CA -0.233 54.797 54.840 0.316 0.000 0.824 104 L CB 0.479 42.716 42.059 0.296 0.000 1.206 104 L HN 0.759 nan 8.230 nan 0.000 0.429 105 E N 4.529 124.981 120.200 0.420 0.000 2.281 105 E HA 0.496 4.846 4.350 0.001 0.000 0.262 105 E C -0.793 175.951 176.600 0.241 0.000 0.933 105 E CA -0.976 55.641 56.400 0.361 0.000 0.809 105 E CB 1.937 31.826 29.700 0.315 0.000 1.242 105 E HN 0.459 nan 8.360 nan 0.000 0.418 106 I N 1.734 122.154 120.570 -0.250 0.000 2.452 106 I HA 0.083 4.253 4.170 0.001 0.000 0.287 106 I C 0.521 176.544 176.117 -0.155 0.000 1.079 106 I CA -0.223 60.790 61.300 -0.479 0.000 1.387 106 I CB 0.441 37.985 38.000 -0.760 0.000 1.404 106 I HN 0.466 nan 8.210 nan 0.000 0.522 107 K N 8.073 128.443 120.400 -0.051 0.000 2.249 107 K HA 0.468 4.788 4.320 0.001 0.000 0.280 107 K C -0.344 176.116 176.600 -0.233 0.000 1.033 107 K CA -0.412 55.851 56.287 -0.040 0.000 0.946 107 K CB 0.797 33.343 32.500 0.076 0.000 1.005 107 K HN 0.743 nan 8.250 nan 0.000 0.469 108 R N 0.216 120.444 120.500 -0.454 0.000 2.810 108 R HA 0.321 4.662 4.340 0.001 0.000 0.266 108 R C -0.942 175.207 176.300 -0.252 0.000 1.061 108 R CA -1.008 54.851 56.100 -0.401 0.000 0.943 108 R CB 0.266 30.243 30.300 -0.538 0.000 1.237 108 R HN 0.574 nan 8.270 nan 0.000 0.459 109 T N -0.939 113.548 114.554 -0.112 0.000 2.898 109 T HA 0.274 4.624 4.350 0.001 0.000 0.301 109 T C 0.596 175.400 174.700 0.172 0.000 1.049 109 T CA -0.779 61.345 62.100 0.039 0.000 1.095 109 T CB 0.936 69.821 68.868 0.029 0.000 0.976 109 T HN 0.307 nan 8.240 nan 0.000 0.539 110 V N 1.888 121.950 119.914 0.247 0.000 2.673 110 V HA 0.455 4.575 4.120 0.001 0.000 0.303 110 V C 0.714 176.971 176.094 0.271 0.000 1.046 110 V CA 0.175 62.677 62.300 0.335 0.000 1.126 110 V CB 0.030 31.988 31.823 0.225 0.000 0.934 110 V HN 1.252 nan 8.190 nan 0.000 0.487 111 A N 4.681 127.707 122.820 0.343 0.000 2.381 111 A HA 0.840 5.160 4.320 0.001 0.000 0.299 111 A C -0.066 177.645 177.584 0.210 0.000 1.049 111 A CA -0.209 51.967 52.037 0.231 0.000 0.715 111 A CB 1.356 20.470 19.000 0.190 0.000 1.222 111 A HN 1.279 nan 8.150 nan 0.000 0.428 112 A N 3.403 126.300 122.820 0.128 0.000 2.386 112 A HA 0.694 5.015 4.320 0.001 0.000 0.248 112 A C -2.525 175.041 177.584 -0.030 0.000 1.082 112 A CA -1.179 50.874 52.037 0.026 0.000 0.789 112 A CB -0.433 18.593 19.000 0.043 0.000 1.025 112 A HN 0.538 nan 8.150 nan 0.000 0.490 113 P HA 0.254 nan 4.420 nan 0.000 0.275 113 P C -0.619 176.653 177.300 -0.047 0.000 1.228 113 P CA -0.062 62.990 63.100 -0.080 0.000 0.786 113 P CB 0.971 32.443 31.700 -0.379 0.000 0.927 114 S N 1.151 116.876 115.700 0.041 0.000 2.457 114 S HA 0.378 4.849 4.470 0.001 0.000 0.289 114 S C -0.110 174.398 174.600 -0.152 0.000 1.163 114 S CA -0.558 57.608 58.200 -0.057 0.000 1.078 114 S CB 0.387 63.665 63.200 0.130 0.000 0.987 114 S HN 0.119 nan 8.310 nan 0.000 0.482 115 V N 4.570 124.221 119.914 -0.438 0.000 2.483 115 V HA 0.631 4.752 4.120 0.001 0.000 0.295 115 V C -0.873 174.775 176.094 -0.743 0.000 1.035 115 V CA -0.549 61.518 62.300 -0.388 0.000 0.896 115 V CB 0.767 32.427 31.823 -0.271 0.000 0.986 115 V HN 0.763 nan 8.190 nan 0.000 0.447 116 F N 3.906 123.790 119.950 -0.112 0.000 2.578 116 F HA 0.671 5.199 4.527 0.001 0.000 0.311 116 F C -0.318 175.273 175.800 -0.349 0.000 1.094 116 F CA -0.606 57.234 58.000 -0.266 0.000 0.923 116 F CB 1.941 40.758 39.000 -0.305 0.000 1.230 116 F HN 0.327 nan 8.300 nan 0.000 0.450 117 I N 2.441 122.830 120.570 -0.301 0.000 2.569 117 I HA 0.633 4.803 4.170 0.001 0.000 0.296 117 I C -1.819 174.036 176.117 -0.437 0.000 1.028 117 I CA -0.749 60.454 61.300 -0.162 0.000 1.082 117 I CB 1.584 39.648 38.000 0.106 0.000 1.264 117 I HN 0.482 nan 8.210 nan 0.000 0.429 118 F N 7.579 127.588 119.950 0.098 0.000 2.518 118 F HA 0.565 5.092 4.527 0.001 0.000 0.323 118 F C -2.221 173.456 175.800 -0.205 0.000 1.129 118 F CA -1.980 55.976 58.000 -0.073 0.000 0.920 118 F CB 1.568 40.555 39.000 -0.021 0.000 1.160 118 F HN 0.251 nan 8.300 nan 0.000 0.440 119 P HA 0.244 nan 4.420 nan 0.000 0.276 119 P C -2.689 174.481 177.300 -0.216 0.000 1.261 119 P CA -1.497 61.295 63.100 -0.513 0.000 0.800 119 P CB 0.454 31.621 31.700 -0.890 0.000 1.066 120 P HA 0.053 nan 4.420 nan 0.000 0.274 120 P C -0.007 177.188 177.300 -0.176 0.000 1.237 120 P CA 0.001 62.938 63.100 -0.271 0.000 0.793 120 P CB 0.388 31.791 31.700 -0.494 0.000 0.977 121 S N 0.140 115.763 115.700 -0.130 0.000 2.610 121 S HA 0.159 4.629 4.470 0.001 0.000 0.273 121 S C 0.855 175.416 174.600 -0.065 0.000 1.274 121 S CA -0.498 57.653 58.200 -0.081 0.000 1.023 121 S CB 0.546 63.704 63.200 -0.070 0.000 0.962 121 S HN 0.344 nan 8.310 nan 0.000 0.523 122 D N 0.963 121.344 120.400 -0.031 0.000 2.144 122 D HA -0.137 4.503 4.640 0.001 0.000 0.199 122 D C 1.688 177.975 176.300 -0.021 0.000 0.984 122 D CA 1.385 55.377 54.000 -0.012 0.000 0.834 122 D CB -0.246 40.556 40.800 0.005 0.000 0.955 122 D HN 0.894 nan 8.370 nan 0.000 0.465 123 E N 0.805 120.987 120.200 -0.029 0.000 2.070 123 E HA -0.262 4.089 4.350 0.001 0.000 0.197 123 E C 2.040 178.618 176.600 -0.037 0.000 1.004 123 E CA 1.204 57.587 56.400 -0.029 0.000 0.805 123 E CB 0.022 29.702 29.700 -0.033 0.000 0.744 123 E HN 0.258 nan 8.360 nan 0.000 0.451 124 Q N 0.222 119.990 119.800 -0.053 0.000 2.123 124 Q HA -0.132 4.209 4.340 0.001 0.000 0.199 124 Q C 2.413 178.378 176.000 -0.058 0.000 0.966 124 Q CA 1.018 56.783 55.803 -0.063 0.000 0.845 124 Q CB -0.053 28.632 28.738 -0.089 0.000 0.907 124 Q HN 0.387 nan 8.270 nan 0.000 0.439 125 L N 0.675 121.864 121.223 -0.058 0.000 2.129 125 L HA -0.238 4.102 4.340 0.001 0.000 0.212 125 L C 2.354 179.216 176.870 -0.013 0.000 1.087 125 L CA 1.378 56.197 54.840 -0.035 0.000 0.757 125 L CB -0.455 41.601 42.059 -0.005 0.000 0.896 125 L HN 0.207 nan 8.230 nan 0.000 0.434 126 K N 0.064 120.456 120.400 -0.013 0.000 2.147 126 K HA -0.150 4.171 4.320 0.001 0.000 0.205 126 K C 2.260 178.855 176.600 -0.010 0.000 1.049 126 K CA 1.674 57.957 56.287 -0.007 0.000 0.936 126 K CB -0.202 32.293 32.500 -0.009 0.000 0.722 126 K HN 0.417 nan 8.250 nan 0.000 0.446 127 S N -0.591 115.099 115.700 -0.018 0.000 2.481 127 S HA 0.011 4.481 4.470 0.001 0.000 0.231 127 S C 1.540 176.132 174.600 -0.014 0.000 0.996 127 S CA 0.791 58.980 58.200 -0.018 0.000 0.942 127 S CB 0.045 63.230 63.200 -0.026 0.000 0.768 127 S HN 0.473 nan 8.310 nan 0.000 0.520 128 G N -0.241 108.552 108.800 -0.012 0.000 2.194 128 G HA2 -0.192 3.768 3.960 0.001 0.000 0.236 128 G HA3 -0.192 3.768 3.960 0.001 0.000 0.236 128 G C 0.175 175.070 174.900 -0.009 0.000 0.987 128 G CA 0.218 45.316 45.100 -0.003 0.000 0.635 128 G HN 0.690 nan 8.290 nan 0.000 0.520 129 T N 0.240 114.777 114.554 -0.028 0.000 2.932 129 T HA 0.814 5.164 4.350 0.001 0.000 0.289 129 T C -0.187 174.460 174.700 -0.089 0.000 1.039 129 T CA 0.356 62.429 62.100 -0.044 0.000 1.024 129 T CB 2.048 70.889 68.868 -0.046 0.000 1.090 129 T HN 1.543 nan 8.240 nan 0.000 0.496 130 A N 1.453 124.197 122.820 -0.127 0.000 2.414 130 A HA 0.677 4.998 4.320 0.001 0.000 0.286 130 A C -0.460 176.979 177.584 -0.242 0.000 1.073 130 A CA -0.717 51.166 52.037 -0.256 0.000 0.727 130 A CB 1.164 19.902 19.000 -0.436 0.000 1.215 130 A HN 0.625 nan 8.150 nan 0.000 0.430 131 S N 1.099 116.665 115.700 -0.223 0.000 2.437 131 S HA 0.578 5.049 4.470 0.001 0.000 0.305 131 S C -0.194 174.303 174.600 -0.173 0.000 1.109 131 S CA -0.504 57.592 58.200 -0.175 0.000 1.099 131 S CB 1.349 64.483 63.200 -0.111 0.000 1.004 131 S HN 0.638 nan 8.310 nan 0.000 0.475 132 V N 3.944 123.753 119.914 -0.175 0.000 2.398 132 V HA 0.522 4.642 4.120 0.001 0.000 0.286 132 V C -0.243 175.919 176.094 0.114 0.000 1.026 132 V CA -0.658 61.619 62.300 -0.038 0.000 0.868 132 V CB 1.502 33.283 31.823 -0.071 0.000 0.982 132 V HN 0.659 nan 8.190 nan 0.000 0.443 133 V N 3.629 123.763 119.914 0.366 0.000 2.555 133 V HA 0.481 4.602 4.120 0.001 0.000 0.302 133 V C -0.309 176.177 176.094 0.655 0.000 1.038 133 V CA -0.511 62.087 62.300 0.497 0.000 0.887 133 V CB 1.933 33.951 31.823 0.326 0.000 0.991 133 V HN 1.018 nan 8.190 nan 0.000 0.434 134 c N 6.437 125.387 118.600 0.583 0.000 2.408 134 c HA 0.818 5.389 4.570 0.001 0.000 0.321 134 c C -0.692 173.565 174.090 0.279 0.000 1.245 134 c CA -0.587 55.912 56.329 0.283 0.000 1.523 134 c CB 0.558 43.000 42.510 -0.114 0.000 2.178 134 c HN 0.861 nan 8.230 nan 0.000 0.488 135 L N 6.655 128.056 121.223 0.296 0.000 2.333 135 L HA 0.771 5.112 4.340 0.001 0.000 0.280 135 L C -1.332 175.700 176.870 0.270 0.000 1.004 135 L CA -0.138 54.898 54.840 0.326 0.000 0.820 135 L CB 1.348 43.681 42.059 0.456 0.000 1.247 135 L HN 0.591 nan 8.230 nan 0.000 0.416 136 L N 5.252 126.607 121.223 0.221 0.000 2.276 136 L HA 0.523 4.864 4.340 0.001 0.000 0.286 136 L C -0.359 176.744 176.870 0.387 0.000 1.024 136 L CA -0.014 54.923 54.840 0.162 0.000 0.826 136 L CB 0.969 42.972 42.059 -0.093 0.000 1.211 136 L HN 0.636 nan 8.230 nan 0.000 0.422 137 N N 2.346 121.273 118.700 0.379 0.000 2.362 137 N HA 0.367 5.108 4.740 0.001 0.000 0.298 137 N C -0.548 175.152 175.510 0.317 0.000 1.048 137 N CA -0.425 52.836 53.050 0.352 0.000 0.858 137 N CB 0.914 39.594 38.487 0.322 0.000 1.218 137 N HN 0.515 nan 8.380 nan 0.000 0.488 138 N N 1.424 120.235 118.700 0.184 0.000 2.642 138 N HA -0.239 4.501 4.740 0.001 0.000 0.269 138 N C -1.306 174.285 175.510 0.135 0.000 1.073 138 N CA 0.475 53.571 53.050 0.076 0.000 0.748 138 N CB -1.257 37.273 38.487 0.071 0.000 0.894 138 N HN 0.384 nan 8.380 nan 0.000 0.548 139 F N -0.792 119.202 119.950 0.074 0.000 2.618 139 F HA 0.857 5.384 4.527 0.001 0.000 0.332 139 F C -0.511 175.437 175.800 0.247 0.000 1.061 139 F CA -1.367 56.646 58.000 0.022 0.000 0.974 139 F CB 1.204 40.041 39.000 -0.271 0.000 1.310 139 F HN 0.044 nan 8.300 nan 0.000 0.491 140 Y N 1.392 121.896 120.300 0.339 0.000 2.465 140 Y HA 0.447 4.997 4.550 0.001 0.000 0.323 140 Y C -3.030 173.171 175.900 0.501 0.000 1.191 140 Y CA -2.062 56.268 58.100 0.383 0.000 1.082 140 Y CB 2.101 40.679 38.460 0.197 0.000 1.334 140 Y HN 0.553 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.282 141 P C 0.164 177.431 177.300 -0.056 0.000 1.286 141 P CA 0.043 62.669 63.100 -0.789 0.000 0.777 141 P CB 1.051 32.364 31.700 -0.644 0.000 1.184 142 R N -0.244 120.061 120.500 -0.326 0.000 2.096 142 R HA -0.116 4.225 4.340 0.001 0.000 0.235 142 R C 0.197 176.537 176.300 0.067 0.000 1.127 142 R CA 1.156 57.033 56.100 -0.371 0.000 0.968 142 R CB -0.411 29.383 30.300 -0.844 0.000 0.861 142 R HN 0.466 nan 8.270 nan 0.000 0.440 143 E N 0.281 120.469 120.200 -0.020 0.000 2.480 143 E HA 0.167 4.517 4.350 0.001 0.000 0.258 143 E C -0.963 175.676 176.600 0.065 0.000 0.984 143 E CA 0.676 57.074 56.400 -0.005 0.000 0.930 143 E CB 1.261 30.914 29.700 -0.079 0.000 0.936 143 E HN 0.404 nan 8.360 nan 0.000 0.466 144 A N 3.486 126.329 122.820 0.038 0.000 2.594 144 A HA 0.635 4.956 4.320 0.001 0.000 0.295 144 A C -1.173 176.383 177.584 -0.046 0.000 1.071 144 A CA -0.867 51.159 52.037 -0.018 0.000 0.685 144 A CB 1.587 20.468 19.000 -0.197 0.000 1.285 144 A HN 0.413 nan 8.150 nan 0.000 0.405 145 K N 1.318 121.677 120.400 -0.068 0.000 2.376 145 K HA 0.670 4.991 4.320 0.001 0.000 0.257 145 K C -1.775 174.773 176.600 -0.085 0.000 0.939 145 K CA -0.420 55.834 56.287 -0.056 0.000 0.809 145 K CB 1.840 34.312 32.500 -0.047 0.000 1.121 145 K HN 0.498 nan 8.250 nan 0.000 0.425 146 V N 4.145 124.017 119.914 -0.069 0.000 2.448 146 V HA 0.346 4.466 4.120 0.001 0.000 0.295 146 V C -0.705 175.332 176.094 -0.096 0.000 1.025 146 V CA -0.767 61.459 62.300 -0.125 0.000 0.859 146 V CB 1.534 33.289 31.823 -0.113 0.000 0.988 146 V HN 0.797 nan 8.190 nan 0.000 0.431 147 Q N 2.826 122.529 119.800 -0.163 0.000 2.321 147 Q HA 0.451 4.791 4.340 0.001 0.000 0.270 147 Q C -1.740 174.184 176.000 -0.126 0.000 1.032 147 Q CA -0.518 55.244 55.803 -0.068 0.000 0.784 147 Q CB 2.300 31.014 28.738 -0.040 0.000 1.264 147 Q HN 0.737 nan 8.270 nan 0.000 0.448 148 W N 2.670 123.982 121.300 0.019 0.000 2.438 148 W HA 0.462 5.123 4.660 0.001 0.000 0.324 148 W C -0.252 176.264 176.519 -0.005 0.000 1.119 148 W CA -0.365 56.998 57.345 0.031 0.000 1.221 148 W CB 1.213 30.712 29.460 0.064 0.000 1.253 148 W HN 0.257 nan 8.180 nan 0.000 0.555 149 K N 2.189 122.724 120.400 0.224 0.000 2.507 149 K HA 0.540 4.861 4.320 0.001 0.000 0.251 149 K C -1.454 175.134 176.600 -0.021 0.000 0.943 149 K CA -0.954 55.369 56.287 0.061 0.000 0.794 149 K CB 2.362 34.857 32.500 -0.009 0.000 1.188 149 K HN 0.127 nan 8.250 nan 0.000 0.428 150 V N 3.382 123.204 119.914 -0.154 0.000 2.313 150 V HA 0.140 4.260 4.120 0.001 0.000 0.278 150 V C -0.232 175.614 176.094 -0.414 0.000 1.017 150 V CA -0.564 61.487 62.300 -0.414 0.000 0.823 150 V CB 0.900 32.416 31.823 -0.511 0.000 1.010 150 V HN 0.893 nan 8.190 nan 0.000 0.443 151 D N 3.936 124.123 120.400 -0.355 0.000 2.870 151 D HA -0.196 4.445 4.640 0.001 0.000 0.228 151 D C 0.943 177.145 176.300 -0.163 0.000 1.147 151 D CA 1.117 54.978 54.000 -0.232 0.000 0.757 151 D CB -0.889 39.788 40.800 -0.206 0.000 1.091 151 D HN 0.834 nan 8.370 nan 0.000 0.429 152 N N -2.310 116.303 118.700 -0.145 0.000 2.878 152 N HA -0.221 4.519 4.740 0.001 0.000 0.247 152 N C -0.164 175.293 175.510 -0.088 0.000 1.021 152 N CA 1.224 54.216 53.050 -0.096 0.000 0.873 152 N CB -1.073 37.368 38.487 -0.075 0.000 1.128 152 N HN 0.541 nan 8.380 nan 0.000 0.571 153 A N 1.177 123.924 122.820 -0.121 0.000 2.478 153 A HA 0.445 4.765 4.320 0.001 0.000 0.327 153 A C 0.754 178.300 177.584 -0.064 0.000 1.431 153 A CA -0.364 51.612 52.037 -0.103 0.000 1.014 153 A CB 0.209 19.114 19.000 -0.158 0.000 1.143 153 A HN 0.339 nan 8.150 nan 0.000 0.532 154 L N 2.536 123.743 121.223 -0.027 0.000 2.640 154 L HA -0.045 4.296 4.340 0.001 0.000 0.280 154 L C 0.020 176.906 176.870 0.027 0.000 1.229 154 L CA 0.282 55.130 54.840 0.012 0.000 0.919 154 L CB 0.389 42.455 42.059 0.010 0.000 1.168 154 L HN 0.661 nan 8.230 nan 0.000 0.496 155 Q N 3.498 123.344 119.800 0.078 0.000 2.259 155 Q HA 0.382 4.722 4.340 0.001 0.000 0.246 155 Q C -0.485 175.565 176.000 0.083 0.000 0.920 155 Q CA -0.159 55.689 55.803 0.076 0.000 0.895 155 Q CB 1.900 30.704 28.738 0.109 0.000 1.220 155 Q HN 0.638 nan 8.270 nan 0.000 0.439 156 S N -0.816 114.916 115.700 0.053 0.000 2.546 156 S HA 0.567 5.037 4.470 0.001 0.000 0.272 156 S C 0.398 175.019 174.600 0.036 0.000 1.140 156 S CA 0.415 58.645 58.200 0.051 0.000 0.920 156 S CB 1.163 64.385 63.200 0.038 0.000 1.083 156 S HN 0.894 nan 8.310 nan 0.000 0.476 157 G N 3.796 112.619 108.800 0.039 0.000 2.212 157 G HA2 -0.285 3.675 3.960 0.001 0.000 0.266 157 G HA3 -0.285 3.675 3.960 0.001 0.000 0.266 157 G C 0.283 175.192 174.900 0.014 0.000 0.978 157 G CA 0.710 45.826 45.100 0.027 0.000 0.632 157 G HN 1.338 nan 8.290 nan 0.000 0.537 158 N N 0.107 118.809 118.700 0.003 0.000 2.275 158 N HA 0.339 5.079 4.740 0.001 0.000 0.236 158 N C 0.210 175.676 175.510 -0.073 0.000 1.154 158 N CA 0.653 53.685 53.050 -0.031 0.000 0.866 158 N CB 0.275 38.738 38.487 -0.039 0.000 1.093 158 N HN 0.924 nan 8.380 nan 0.000 0.515 159 S N -0.964 114.721 115.700 -0.026 0.000 2.536 159 S HA 0.582 5.052 4.470 0.001 0.000 0.287 159 S C -0.844 173.793 174.600 0.062 0.000 1.101 159 S CA -0.752 57.440 58.200 -0.014 0.000 0.950 159 S CB 2.406 65.646 63.200 0.066 0.000 1.056 159 S HN 0.147 nan 8.310 nan 0.000 0.481 160 Q N 0.902 120.746 119.800 0.073 0.000 2.394 160 Q HA 0.533 4.874 4.340 0.001 0.000 0.273 160 Q C -1.084 174.990 176.000 0.122 0.000 1.089 160 Q CA -0.763 55.090 55.803 0.083 0.000 0.812 160 Q CB 2.568 31.336 28.738 0.051 0.000 1.353 160 Q HN 0.896 nan 8.270 nan 0.000 0.438 161 E N -0.135 120.135 120.200 0.116 0.000 2.392 161 E HA 0.743 5.093 4.350 0.001 0.000 0.269 161 E C -1.293 175.372 176.600 0.107 0.000 0.924 161 E CA -0.881 55.598 56.400 0.131 0.000 0.784 161 E CB 2.321 32.107 29.700 0.143 0.000 1.292 161 E HN 0.303 nan 8.360 nan 0.000 0.447 162 S N 0.724 116.495 115.700 0.117 0.000 2.540 162 S HA 0.534 5.004 4.470 0.001 0.000 0.275 162 S C -1.458 173.219 174.600 0.128 0.000 1.123 162 S CA -0.591 57.672 58.200 0.104 0.000 0.907 162 S CB 1.580 64.832 63.200 0.087 0.000 1.081 162 S HN 0.424 nan 8.310 nan 0.000 0.476 163 V N 3.565 123.552 119.914 0.123 0.000 2.656 163 V HA 0.587 4.707 4.120 0.001 0.000 0.307 163 V C 0.606 176.781 176.094 0.136 0.000 1.051 163 V CA -0.824 61.566 62.300 0.151 0.000 0.893 163 V CB 1.804 33.716 31.823 0.148 0.000 0.999 163 V HN 1.021 nan 8.190 nan 0.000 0.426 164 T N 0.656 115.295 114.554 0.142 0.000 2.754 164 T HA 0.435 4.786 4.350 0.001 0.000 0.286 164 T C -0.080 174.715 174.700 0.159 0.000 0.997 164 T CA -0.661 61.505 62.100 0.109 0.000 0.982 164 T CB 0.988 69.891 68.868 0.059 0.000 1.027 164 T HN 0.588 nan 8.240 nan 0.000 0.529 165 E N 0.570 120.825 120.200 0.091 0.000 2.318 165 E HA 0.128 4.478 4.350 0.001 0.000 0.265 165 E C 0.113 176.665 176.600 -0.079 0.000 1.069 165 E CA -0.457 55.998 56.400 0.092 0.000 0.893 165 E CB 0.781 30.513 29.700 0.053 0.000 1.076 165 E HN 0.739 nan 8.360 nan 0.000 0.414 166 Q N 1.810 121.467 119.800 -0.239 0.000 2.308 166 Q HA -0.137 4.204 4.340 0.001 0.000 0.313 166 Q C -0.143 175.644 176.000 -0.355 0.000 1.075 166 Q CA 0.411 55.825 55.803 -0.650 0.000 0.995 166 Q CB 0.385 28.799 28.738 -0.540 0.000 1.107 166 Q HN 0.320 nan 8.270 nan 0.000 0.380 167 D N 2.528 122.712 120.400 -0.359 0.000 2.412 167 D HA -0.059 4.582 4.640 0.001 0.000 0.257 167 D C 0.759 176.944 176.300 -0.192 0.000 1.217 167 D CA 0.475 54.345 54.000 -0.217 0.000 0.897 167 D CB 0.842 41.529 40.800 -0.188 0.000 1.132 167 D HN 0.759 nan 8.370 nan 0.000 0.493 168 S N 3.883 119.501 115.700 -0.137 0.000 2.420 168 S HA -0.253 4.218 4.470 0.001 0.000 0.237 168 S C 1.628 176.160 174.600 -0.113 0.000 1.023 168 S CA 1.034 59.164 58.200 -0.116 0.000 0.991 168 S CB 0.086 63.244 63.200 -0.070 0.000 0.792 168 S HN 0.593 nan 8.310 nan 0.000 0.488 169 K N 1.846 122.183 120.400 -0.105 0.000 2.019 169 K HA -0.064 4.256 4.320 0.001 0.000 0.209 169 K C 1.398 177.932 176.600 -0.111 0.000 1.032 169 K CA 1.419 57.652 56.287 -0.091 0.000 0.947 169 K CB -0.228 32.231 32.500 -0.069 0.000 0.757 169 K HN 0.515 nan 8.250 nan 0.000 0.444 170 D N -0.767 119.561 120.400 -0.120 0.000 2.339 170 D HA 0.062 4.703 4.640 0.001 0.000 0.217 170 D C -0.219 175.966 176.300 -0.191 0.000 1.050 170 D CA 0.138 54.059 54.000 -0.130 0.000 0.856 170 D CB 0.557 41.301 40.800 -0.094 0.000 0.922 170 D HN 0.136 nan 8.370 nan 0.000 0.518 171 S N -1.050 114.507 115.700 -0.239 0.000 3.445 171 S HA -0.204 4.267 4.470 0.001 0.000 0.319 171 S C 0.603 174.986 174.600 -0.363 0.000 1.209 171 S CA 1.094 59.096 58.200 -0.330 0.000 0.934 171 S CB -2.532 60.453 63.200 -0.358 0.000 0.999 171 S HN 0.847 nan 8.310 nan 0.000 0.582 172 T N -1.555 112.816 114.554 -0.306 0.000 2.910 172 T HA 0.767 5.118 4.350 0.001 0.000 0.279 172 T C -0.329 174.075 174.700 -0.493 0.000 0.989 172 T CA -0.621 61.329 62.100 -0.250 0.000 0.968 172 T CB 1.056 69.849 68.868 -0.124 0.000 1.135 172 T HN 0.166 nan 8.240 nan 0.000 0.562 173 Y N -0.963 119.095 120.300 -0.404 0.000 2.562 173 Y HA 0.675 5.225 4.550 0.001 0.000 0.343 173 Y C 0.416 175.857 175.900 -0.764 0.000 1.025 173 Y CA -0.871 56.895 58.100 -0.557 0.000 1.082 173 Y CB 2.705 40.756 38.460 -0.683 0.000 1.264 173 Y HN 0.758 nan 8.280 nan 0.000 0.478 174 S N 1.704 117.313 115.700 -0.152 0.000 2.570 174 S HA 0.757 5.228 4.470 0.001 0.000 0.286 174 S C -1.761 173.029 174.600 0.316 0.000 1.099 174 S CA -0.760 57.521 58.200 0.135 0.000 0.913 174 S CB 1.886 65.159 63.200 0.121 0.000 1.085 174 S HN 0.572 nan 8.310 nan 0.000 0.480 175 L N 1.295 122.798 121.223 0.467 0.000 2.434 175 L HA 0.802 5.143 4.340 0.001 0.000 0.260 175 L C -1.055 175.964 176.870 0.248 0.000 0.983 175 L CA -0.173 54.872 54.840 0.342 0.000 0.820 175 L CB 2.166 44.458 42.059 0.387 0.000 1.361 175 L HN 0.663 nan 8.230 nan 0.000 0.410 176 S N 1.799 117.620 115.700 0.201 0.000 2.532 176 S HA 0.665 5.136 4.470 0.001 0.000 0.299 176 S C -1.220 173.505 174.600 0.207 0.000 1.105 176 S CA -0.382 57.937 58.200 0.198 0.000 1.018 176 S CB 1.676 64.973 63.200 0.161 0.000 1.021 176 S HN 0.650 nan 8.310 nan 0.000 0.483 177 S N 3.135 118.997 115.700 0.271 0.000 2.552 177 S HA 0.654 5.125 4.470 0.001 0.000 0.314 177 S C -0.978 173.901 174.600 0.466 0.000 1.099 177 S CA -0.394 58.022 58.200 0.361 0.000 1.070 177 S CB 1.037 64.483 63.200 0.410 0.000 0.998 177 S HN 0.719 nan 8.310 nan 0.000 0.474 178 T N 5.409 120.130 114.554 0.279 0.000 2.770 178 T HA 0.433 4.784 4.350 0.001 0.000 0.283 178 T C -0.743 173.893 174.700 -0.108 0.000 0.988 178 T CA -0.393 61.779 62.100 0.120 0.000 0.957 178 T CB 0.925 69.828 68.868 0.058 0.000 0.930 178 T HN 0.554 nan 8.240 nan 0.000 0.443 179 L N 4.219 125.173 121.223 -0.448 0.000 2.275 179 L HA 0.573 4.914 4.340 0.001 0.000 0.288 179 L C -0.192 176.463 176.870 -0.359 0.000 1.046 179 L CA 0.196 54.622 54.840 -0.690 0.000 0.805 179 L CB 1.020 42.168 42.059 -1.518 0.000 1.193 179 L HN 0.558 nan 8.230 nan 0.000 0.426 180 T N 6.678 121.099 114.554 -0.222 0.000 2.771 180 T HA 0.687 5.037 4.350 0.001 0.000 0.281 180 T C -0.385 174.266 174.700 -0.082 0.000 0.982 180 T CA -0.359 61.662 62.100 -0.133 0.000 0.978 180 T CB 0.768 69.585 68.868 -0.084 0.000 0.930 180 T HN 0.472 nan 8.240 nan 0.000 0.447 181 L N 1.747 122.938 121.223 -0.053 0.000 2.376 181 L HA 0.634 4.974 4.340 0.001 0.000 0.258 181 L C 0.583 177.469 176.870 0.026 0.000 1.013 181 L CA -1.317 53.539 54.840 0.026 0.000 0.822 181 L CB 2.193 44.329 42.059 0.127 0.000 1.388 181 L HN 0.691 nan 8.230 nan 0.000 0.413 182 S N -0.305 115.429 115.700 0.057 0.000 2.600 182 S HA 0.130 4.601 4.470 0.001 0.000 0.265 182 S C 0.826 175.474 174.600 0.080 0.000 1.325 182 S CA -0.327 57.901 58.200 0.046 0.000 1.002 182 S CB 1.387 64.615 63.200 0.047 0.000 0.921 182 S HN 0.802 nan 8.310 nan 0.000 0.554 183 K N 0.998 121.434 120.400 0.060 0.000 2.026 183 K HA -0.134 4.186 4.320 0.001 0.000 0.208 183 K C 2.241 178.921 176.600 0.133 0.000 1.048 183 K CA 1.379 57.723 56.287 0.095 0.000 0.929 183 K CB -0.957 31.576 32.500 0.055 0.000 0.713 183 K HN 0.775 nan 8.250 nan 0.000 0.439 184 A N 1.831 124.698 122.820 0.079 0.000 1.883 184 A HA -0.223 4.098 4.320 0.001 0.000 0.217 184 A C 1.818 179.429 177.584 0.046 0.000 1.186 184 A CA 2.092 54.160 52.037 0.052 0.000 0.624 184 A CB -0.713 18.304 19.000 0.029 0.000 0.822 184 A HN 0.453 nan 8.150 nan 0.000 0.444 185 D N -1.706 118.740 120.400 0.077 0.000 2.117 185 D HA -0.172 4.469 4.640 0.001 0.000 0.197 185 D C 1.730 178.118 176.300 0.147 0.000 0.987 185 D CA 1.715 55.766 54.000 0.085 0.000 0.829 185 D CB -0.460 40.432 40.800 0.153 0.000 0.961 185 D HN 0.580 nan 8.370 nan 0.000 0.460 186 Y N 2.085 122.453 120.300 0.113 0.000 2.151 186 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 186 Y C 1.871 177.873 175.900 0.169 0.000 1.166 186 Y CA 1.684 59.890 58.100 0.178 0.000 1.163 186 Y CB -0.225 38.256 38.460 0.035 0.000 0.974 186 Y HN -0.018 nan 8.280 nan 0.000 0.511 187 E N -0.351 119.835 120.200 -0.025 0.000 2.478 187 E HA -0.117 4.233 4.350 0.001 0.000 0.198 187 E C 1.816 178.318 176.600 -0.163 0.000 1.046 187 E CA 0.461 56.786 56.400 -0.125 0.000 0.870 187 E CB 0.023 29.719 29.700 -0.006 0.000 0.818 187 E HN 0.551 nan 8.360 nan 0.000 0.527 188 K N -0.043 120.203 120.400 -0.257 0.000 2.116 188 K HA 0.006 4.327 4.320 0.001 0.000 0.203 188 K C 0.791 177.110 176.600 -0.469 0.000 1.052 188 K CA 0.667 56.703 56.287 -0.418 0.000 0.952 188 K CB 0.158 32.267 32.500 -0.652 0.000 0.729 188 K HN 0.167 nan 8.250 nan 0.000 0.446 189 H N -0.321 118.708 119.070 -0.069 0.000 2.559 189 H HA 0.197 4.754 4.556 0.001 0.000 0.343 189 H C 0.610 175.843 175.328 -0.159 0.000 1.209 189 H CA -0.166 55.785 56.048 -0.161 0.000 1.287 189 H CB 1.924 31.503 29.762 -0.306 0.000 1.650 189 H HN -0.098 nan 8.280 nan 0.000 0.567 190 K N 0.507 120.854 120.400 -0.088 0.000 2.380 190 K HA 0.232 4.552 4.320 0.001 0.000 0.200 190 K C -0.096 176.400 176.600 -0.174 0.000 1.201 190 K CA 0.063 56.304 56.287 -0.078 0.000 0.916 190 K CB 0.688 33.158 32.500 -0.050 0.000 1.187 190 K HN 0.328 nan 8.250 nan 0.000 0.498 191 L N 3.257 124.304 121.223 -0.295 0.000 2.295 191 L HA 0.273 4.614 4.340 0.001 0.000 0.288 191 L C -1.168 175.384 176.870 -0.530 0.000 1.079 191 L CA -0.622 54.028 54.840 -0.317 0.000 0.830 191 L CB 0.320 42.255 42.059 -0.207 0.000 1.200 191 L HN 0.122 nan 8.230 nan 0.000 0.438 192 Y N 2.632 122.693 120.300 -0.399 0.000 2.328 192 Y HA 0.678 5.229 4.550 0.001 0.000 0.337 192 Y C 0.284 176.100 175.900 -0.140 0.000 0.966 192 Y CA -0.522 57.399 58.100 -0.299 0.000 1.136 192 Y CB 1.958 40.053 38.460 -0.608 0.000 1.170 192 Y HN 0.589 nan 8.280 nan 0.000 0.470 193 A N 1.758 124.673 122.820 0.159 0.000 2.572 193 A HA 0.780 5.101 4.320 0.001 0.000 0.295 193 A C -1.290 176.273 177.584 -0.035 0.000 1.072 193 A CA -0.812 51.269 52.037 0.073 0.000 0.691 193 A CB 0.584 19.573 19.000 -0.020 0.000 1.291 193 A HN 0.911 nan 8.150 nan 0.000 0.404 194 c N 0.486 118.925 118.600 -0.268 0.000 2.369 194 c HA 0.832 5.402 4.570 0.001 0.000 0.322 194 c C -0.306 173.579 174.090 -0.342 0.000 1.258 194 c CA -0.659 55.321 56.329 -0.583 0.000 1.487 194 c CB 0.469 42.318 42.510 -1.102 0.000 2.165 194 c HN 0.989 nan 8.230 nan 0.000 0.483 195 E N 2.512 122.542 120.200 -0.284 0.000 2.134 195 E HA 0.598 4.948 4.350 0.001 0.000 0.278 195 E C -1.195 175.289 176.600 -0.193 0.000 0.959 195 E CA -0.383 55.904 56.400 -0.189 0.000 0.783 195 E CB 1.439 31.064 29.700 -0.126 0.000 1.095 195 E HN 0.704 nan 8.360 nan 0.000 0.399 196 V N 4.142 123.952 119.914 -0.173 0.000 2.435 196 V HA 0.349 4.469 4.120 0.001 0.000 0.290 196 V C -0.158 175.868 176.094 -0.115 0.000 1.030 196 V CA -0.543 61.658 62.300 -0.165 0.000 0.881 196 V CB 1.875 33.581 31.823 -0.195 0.000 0.983 196 V HN 0.757 nan 8.190 nan 0.000 0.445 197 T N 4.718 119.216 114.554 -0.094 0.000 2.807 197 T HA 0.580 4.930 4.350 0.001 0.000 0.279 197 T C -0.868 173.824 174.700 -0.012 0.000 0.993 197 T CA -0.353 61.714 62.100 -0.054 0.000 0.970 197 T CB 0.733 69.567 68.868 -0.057 0.000 0.950 197 T HN 0.799 nan 8.240 nan 0.000 0.441 198 H N 1.511 120.513 119.070 -0.113 0.000 3.064 198 H HA 0.191 4.748 4.556 0.001 0.000 0.352 198 H C 0.493 175.789 175.328 -0.054 0.000 1.260 198 H CA -0.450 55.535 56.048 -0.106 0.000 1.160 198 H CB 2.061 31.729 29.762 -0.157 0.000 1.879 198 H HN 0.687 nan 8.280 nan 0.000 0.544 199 Q N 2.148 121.581 119.800 -0.612 0.000 2.197 199 Q HA -0.086 4.255 4.340 0.001 0.000 0.207 199 Q C 1.334 177.313 176.000 -0.035 0.000 0.984 199 Q CA 2.099 57.725 55.803 -0.295 0.000 0.869 199 Q CB -0.223 28.310 28.738 -0.341 0.000 0.906 199 Q HN 0.792 nan 8.270 nan 0.000 0.426 200 G N 0.129 109.075 108.800 0.242 0.000 2.572 200 G HA2 0.067 4.027 3.960 0.001 0.000 0.216 200 G HA3 0.067 4.027 3.960 0.001 0.000 0.216 200 G C 0.309 175.297 174.900 0.146 0.000 1.133 200 G CA -0.162 45.095 45.100 0.262 0.000 0.791 200 G HN 0.204 nan 8.290 nan 0.000 0.538 201 L N 1.890 123.187 121.223 0.123 0.000 2.257 201 L HA 0.206 4.546 4.340 0.001 0.000 0.290 201 L C 1.838 178.718 176.870 0.017 0.000 1.044 201 L CA -0.439 54.429 54.840 0.046 0.000 0.810 201 L CB 1.823 43.895 42.059 0.021 0.000 1.193 201 L HN 0.190 nan 8.230 nan 0.000 0.425 202 S N 0.997 116.702 115.700 0.008 0.000 2.419 202 S HA -0.080 4.390 4.470 0.001 0.000 0.235 202 S C 0.715 175.309 174.600 -0.011 0.000 1.019 202 S CA 0.686 58.886 58.200 -0.001 0.000 0.982 202 S CB -0.195 63.005 63.200 -0.001 0.000 0.789 202 S HN 0.724 nan 8.310 nan 0.000 0.490 203 S N -0.137 115.553 115.700 -0.016 0.000 2.550 203 S HA 0.666 5.137 4.470 0.001 0.000 0.270 203 S C -3.509 171.072 174.600 -0.033 0.000 1.145 203 S CA -1.688 56.498 58.200 -0.024 0.000 0.852 203 S CB 0.998 64.184 63.200 -0.025 0.000 1.119 203 S HN 0.016 nan 8.310 nan 0.000 0.465 204 P HA 0.205 nan 4.420 nan 0.000 0.264 204 P C -0.981 176.280 177.300 -0.065 0.000 1.183 204 P CA -0.197 62.870 63.100 -0.055 0.000 0.763 204 P CB 0.348 32.014 31.700 -0.058 0.000 0.807 205 V N 3.932 123.796 119.914 -0.083 0.000 2.483 205 V HA 0.374 4.494 4.120 0.001 0.000 0.295 205 V C 0.296 176.321 176.094 -0.115 0.000 1.035 205 V CA -0.062 62.180 62.300 -0.096 0.000 0.896 205 V CB 1.880 33.637 31.823 -0.109 0.000 0.986 205 V HN 0.509 nan 8.190 nan 0.000 0.447 206 T N 5.116 119.607 114.554 -0.105 0.000 2.824 206 T HA 0.525 4.875 4.350 0.001 0.000 0.282 206 T C -0.545 174.093 174.700 -0.103 0.000 0.993 206 T CA -0.806 61.228 62.100 -0.110 0.000 0.967 206 T CB 1.334 70.151 68.868 -0.085 0.000 0.960 206 T HN 0.366 nan 8.240 nan 0.000 0.441 207 K N 2.281 122.614 120.400 -0.112 0.000 2.270 207 K HA 0.805 5.125 4.320 0.001 0.000 0.255 207 K C -0.391 176.206 176.600 -0.005 0.000 0.936 207 K CA -0.680 55.560 56.287 -0.078 0.000 0.809 207 K CB 2.018 34.445 32.500 -0.122 0.000 1.131 207 K HN 0.858 nan 8.250 nan 0.000 0.427 208 S N 0.824 116.561 115.700 0.063 0.000 2.656 208 S HA 0.840 5.310 4.470 0.001 0.000 0.273 208 S C -1.040 173.719 174.600 0.265 0.000 1.168 208 S CA -0.959 57.324 58.200 0.138 0.000 0.817 208 S CB 1.289 64.504 63.200 0.025 0.000 1.146 208 S HN 0.482 nan 8.310 nan 0.000 0.475 209 F N -1.107 118.922 119.950 0.131 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.841 174.066 175.800 0.178 0.000 1.117 209 F CA -1.066 57.013 58.000 0.132 0.000 0.951 209 F CB 0.874 39.959 39.000 0.140 0.000 1.323 209 F HN 0.493 nan 8.300 nan 0.000 0.451 210 N N 1.826 120.645 118.700 0.197 0.000 2.476 210 N HA 0.360 5.100 4.740 0.001 0.000 0.257 210 N C 0.701 176.358 175.510 0.247 0.000 0.970 210 N CA -0.787 52.318 53.050 0.092 0.000 0.938 210 N CB 1.909 40.440 38.487 0.072 0.000 1.144 210 N HN 0.786 nan 8.380 nan 0.000 0.500 211 R N 2.042 122.672 120.500 0.217 0.000 2.119 211 R HA -0.161 4.180 4.340 0.001 0.000 0.246 211 R C 1.391 177.786 176.300 0.158 0.000 1.146 211 R CA 2.059 58.314 56.100 0.258 0.000 0.962 211 R CB -0.311 29.985 30.300 -0.007 0.000 0.863 211 R HN 0.675 nan 8.270 nan 0.000 0.442 212 G N 0.111 108.963 108.800 0.088 0.000 2.629 212 G HA2 -0.195 3.765 3.960 0.001 0.000 0.213 212 G HA3 -0.195 3.765 3.960 0.001 0.000 0.213 212 G C 0.594 175.541 174.900 0.078 0.000 1.425 212 G CA 0.668 45.805 45.100 0.062 0.000 0.929 212 G HN 0.334 nan 8.290 nan 0.000 0.527 213 E N -0.628 119.609 120.200 0.061 0.000 2.520 213 E HA -0.258 4.092 4.350 0.001 0.000 0.248 213 E C 1.519 178.165 176.600 0.076 0.000 0.958 213 E CA 1.579 58.015 56.400 0.060 0.000 1.105 213 E CB -0.975 28.759 29.700 0.058 0.000 1.086 213 E HN 0.484 nan 8.360 nan 0.000 0.523 214 C N 0.000 119.363 119.300 0.104 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.082 59.018 0.107 0.000 1.963 214 C CB 0.000 27.801 27.740 0.102 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568