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 2pyg_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYNVKDFGAL GDGVSDDRAS IQAAIDAAYA AGGGTVYLPA GEYRVSAAGE DATA SEQUENCE PGDGCLMLKD GVYLAGAGMG ETVIKLIDGS DQKITGMVRS AYGEETSNFG DATA SEQUENCE MRDLTLDGNR DNTSGKVDGW FNGYIPGGDG ADRDVTIERV EVREMSGYGF DATA SEQUENCE DPHEQTINLT IRDSVAHDNG LDGFVADYLV DSVFENNVAY ANDRHGFNVV DATA SEQUENCE TSTHDFVMTN NVAYGNGSSG LVVQRGLEDL ALPSNILIDG GAYYDNAREG DATA SEQUENCE VLLKMTSDIT LQNADIHGNG SSGVRVYGAQ DVQILDNQIH DNAQAAAVPE DATA SEQUENCE VLLQSFDDTA GASGTYYTTL NTRIEGNTIS GSANSTYGIQ ERNDGTDYSS DATA SEQUENCE LIDNDIAGVQ QPIQLYGPHS TVSGEP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.154 176.300 -0.243 0.000 2.045 2 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 3 Y N 0.705 121.107 120.300 0.169 0.000 2.331 3 Y HA 0.391 4.941 4.550 0.000 0.000 0.326 3 Y C 0.032 176.089 175.900 0.261 0.000 1.020 3 Y CA -1.057 57.184 58.100 0.236 0.000 1.136 3 Y CB 1.435 40.015 38.460 0.200 0.000 1.157 3 Y HN 0.201 nan 8.280 nan 0.000 0.444 4 N N 2.479 121.416 118.700 0.396 0.000 2.420 4 N HA 0.059 4.800 4.740 0.000 0.000 0.262 4 N C 1.096 176.848 175.510 0.403 0.000 1.144 4 N CA 0.131 53.398 53.050 0.361 0.000 0.952 4 N CB 1.609 40.266 38.487 0.283 0.000 1.081 4 N HN 0.645 nan 8.380 nan 0.000 0.480 5 V N 2.860 122.940 119.914 0.277 0.000 2.469 5 V HA -0.173 3.947 4.120 0.000 0.000 0.251 5 V C 1.766 178.060 176.094 0.333 0.000 1.064 5 V CA 1.418 63.873 62.300 0.259 0.000 1.066 5 V CB -0.553 31.307 31.823 0.062 0.000 0.667 5 V HN 0.557 nan 8.190 nan 0.000 0.461 6 K N 0.196 120.761 120.400 0.275 0.000 2.442 6 K HA -0.094 4.226 4.320 0.000 0.000 0.198 6 K C 1.571 178.275 176.600 0.174 0.000 1.042 6 K CA 1.219 57.637 56.287 0.219 0.000 0.958 6 K CB -0.247 32.361 32.500 0.180 0.000 0.766 6 K HN 0.511 nan 8.250 nan 0.000 0.474 7 D N -0.177 120.342 120.400 0.200 0.000 2.317 7 D HA -0.057 4.583 4.640 0.000 0.000 0.211 7 D C 0.583 176.780 176.300 -0.172 0.000 0.966 7 D CA 0.878 54.880 54.000 0.002 0.000 0.876 7 D CB 0.145 40.910 40.800 -0.058 0.000 0.927 7 D HN 0.148 nan 8.370 nan 0.000 0.519 8 F N -0.702 119.304 119.950 0.092 0.000 2.639 8 F HA 0.336 4.863 4.527 0.000 0.000 0.302 8 F C 1.778 177.616 175.800 0.064 0.000 1.097 8 F CA -0.091 57.955 58.000 0.077 0.000 1.294 8 F CB 0.841 39.887 39.000 0.076 0.000 1.027 8 F HN -0.032 nan 8.300 nan 0.000 0.550 9 G N 0.133 109.041 108.800 0.181 0.000 2.195 9 G HA2 -0.135 3.825 3.960 0.000 0.000 0.224 9 G HA3 -0.135 3.825 3.960 0.000 0.000 0.224 9 G C 0.464 175.446 174.900 0.136 0.000 0.990 9 G CA -0.310 44.868 45.100 0.129 0.000 0.639 9 G HN 0.593 nan 8.290 nan 0.000 0.514 10 A N 0.130 123.063 122.820 0.188 0.000 2.520 10 A HA 0.678 4.998 4.320 0.000 0.000 0.245 10 A C 1.412 179.091 177.584 0.159 0.000 1.072 10 A CA 0.789 52.953 52.037 0.211 0.000 0.761 10 A CB 0.233 19.419 19.000 0.311 0.000 1.004 10 A HN 0.743 nan 8.150 nan 0.000 0.499 11 L N 2.580 123.848 121.223 0.076 0.000 2.388 11 L HA 0.242 4.582 4.340 0.000 0.000 0.209 11 L C 1.758 178.505 176.870 -0.205 0.000 1.061 11 L CA 0.649 55.474 54.840 -0.025 0.000 0.834 11 L CB -0.394 41.648 42.059 -0.030 0.000 1.029 11 L HN 1.092 nan 8.230 nan 0.000 0.473 12 G N 2.200 110.746 108.800 -0.424 0.000 2.338 12 G HA2 -0.283 3.677 3.960 0.000 0.000 0.296 12 G HA3 -0.283 3.677 3.960 0.000 0.000 0.296 12 G C 0.001 174.597 174.900 -0.508 0.000 1.040 12 G CA 0.757 45.226 45.100 -1.053 0.000 1.004 12 G HN 0.640 nan 8.290 nan 0.000 0.509 13 D N -1.585 118.654 120.400 -0.268 0.000 2.424 13 D HA 0.402 5.042 4.640 0.000 0.000 0.220 13 D C 1.705 177.937 176.300 -0.113 0.000 1.150 13 D CA 0.183 54.089 54.000 -0.157 0.000 0.831 13 D CB -0.219 40.523 40.800 -0.096 0.000 0.981 13 D HN 1.382 nan 8.370 nan 0.000 0.500 14 G N -0.603 108.121 108.800 -0.126 0.000 2.166 14 G HA2 -0.316 3.645 3.960 0.000 0.000 0.260 14 G HA3 -0.316 3.645 3.960 0.000 0.000 0.260 14 G C 0.751 175.625 174.900 -0.044 0.000 0.986 14 G CA 0.704 45.762 45.100 -0.069 0.000 0.683 14 G HN 0.423 nan 8.290 nan 0.000 0.527 15 V N -0.699 119.188 119.914 -0.046 0.000 3.261 15 V HA 0.227 4.347 4.120 0.000 0.000 0.212 15 V C 1.606 177.688 176.094 -0.020 0.000 1.381 15 V CA 1.111 63.394 62.300 -0.028 0.000 1.322 15 V CB 0.250 32.057 31.823 -0.026 0.000 1.188 15 V HN 0.335 nan 8.190 nan 0.000 0.520 16 S N 2.024 117.710 115.700 -0.024 0.000 2.560 16 S HA 0.109 4.579 4.470 0.000 0.000 0.284 16 S C -0.154 174.451 174.600 0.008 0.000 1.327 16 S CA 0.167 58.363 58.200 -0.007 0.000 1.055 16 S CB 0.494 63.690 63.200 -0.007 0.000 0.868 16 S HN 0.486 nan 8.310 nan 0.000 0.506 17 D N 1.314 121.723 120.400 0.015 0.000 2.374 17 D HA 0.086 4.727 4.640 0.000 0.000 0.240 17 D C -0.131 176.194 176.300 0.041 0.000 1.229 17 D CA -0.303 53.711 54.000 0.023 0.000 0.895 17 D CB 0.283 41.090 40.800 0.011 0.000 1.046 17 D HN 0.342 nan 8.370 nan 0.000 0.498 18 D N 3.129 123.571 120.400 0.071 0.000 2.328 18 D HA -0.035 4.605 4.640 0.000 0.000 0.221 18 D C 1.728 178.068 176.300 0.067 0.000 1.072 18 D CA -0.068 53.993 54.000 0.101 0.000 0.850 18 D CB 0.332 41.257 40.800 0.208 0.000 0.922 18 D HN 0.514 nan 8.370 nan 0.000 0.516 19 R N 1.566 122.087 120.500 0.035 0.000 2.122 19 R HA -0.231 4.109 4.340 0.000 0.000 0.236 19 R C 2.065 178.364 176.300 -0.002 0.000 1.129 19 R CA 2.055 58.157 56.100 0.005 0.000 0.925 19 R CB -0.225 30.069 30.300 -0.010 0.000 0.850 19 R HN 0.066 nan 8.270 nan 0.000 0.431 20 A N 0.154 122.978 122.820 0.008 0.000 1.917 20 A HA -0.192 4.128 4.320 0.000 0.000 0.219 20 A C 2.304 179.904 177.584 0.026 0.000 1.182 20 A CA 2.163 54.206 52.037 0.010 0.000 0.633 20 A CB -0.773 18.239 19.000 0.020 0.000 0.819 20 A HN 0.533 nan 8.150 nan 0.000 0.448 21 S N -0.265 115.470 115.700 0.059 0.000 2.348 21 S HA -0.127 4.343 4.470 0.000 0.000 0.221 21 S C 1.832 176.453 174.600 0.035 0.000 1.033 21 S CA 1.556 59.821 58.200 0.108 0.000 1.010 21 S CB -0.520 62.768 63.200 0.147 0.000 0.891 21 S HN 0.548 nan 8.310 nan 0.000 0.442 22 I N 1.296 121.866 120.570 -0.000 0.000 2.208 22 I HA -0.221 3.949 4.170 0.000 0.000 0.245 22 I C 2.721 178.753 176.117 -0.140 0.000 1.097 22 I CA 1.276 62.530 61.300 -0.077 0.000 1.363 22 I CB -0.365 37.591 38.000 -0.072 0.000 1.051 22 I HN 0.270 nan 8.210 nan 0.000 0.413 23 Q N 1.232 120.970 119.800 -0.104 0.000 2.167 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 23 Q C 2.111 178.011 176.000 -0.166 0.000 0.970 23 Q CA 1.900 57.628 55.803 -0.125 0.000 0.855 23 Q CB -0.219 28.466 28.738 -0.088 0.000 0.911 23 Q HN 0.505 nan 8.270 nan 0.000 0.438 24 A N 0.079 122.807 122.820 -0.154 0.000 1.898 24 A HA -0.004 4.316 4.320 0.000 0.000 0.216 24 A C 2.267 179.507 177.584 -0.574 0.000 1.181 24 A CA 1.664 53.601 52.037 -0.168 0.000 0.620 24 A CB -1.084 17.967 19.000 0.084 0.000 0.819 24 A HN 0.493 nan 8.150 nan 0.000 0.442 25 A N -0.089 122.159 122.820 -0.954 0.000 1.930 25 A HA -0.049 4.271 4.320 0.000 0.000 0.217 25 A C 2.101 179.269 177.584 -0.694 0.000 1.175 25 A CA 1.439 52.651 52.037 -1.375 0.000 0.627 25 A CB -0.580 17.886 19.000 -0.890 0.000 0.815 25 A HN 0.500 nan 8.150 nan 0.000 0.443 26 I N -0.031 120.291 120.570 -0.412 0.000 2.179 26 I HA -0.233 3.937 4.170 0.000 0.000 0.242 26 I C 1.736 177.716 176.117 -0.229 0.000 1.088 26 I CA 1.500 62.641 61.300 -0.264 0.000 1.357 26 I CB -0.469 37.423 38.000 -0.180 0.000 1.051 26 I HN 0.239 nan 8.210 nan 0.000 0.409 27 D N 1.091 121.368 120.400 -0.206 0.000 2.178 27 D HA -0.125 4.515 4.640 0.000 0.000 0.201 27 D C 2.213 178.472 176.300 -0.069 0.000 0.980 27 D CA 1.419 55.369 54.000 -0.083 0.000 0.842 27 D CB -0.147 40.614 40.800 -0.064 0.000 0.948 27 D HN 0.357 nan 8.370 nan 0.000 0.472 28 A N 1.282 123.968 122.820 -0.223 0.000 1.855 28 A HA -0.024 4.296 4.320 0.000 0.000 0.215 28 A C 2.366 179.716 177.584 -0.390 0.000 1.191 28 A CA 2.218 54.137 52.037 -0.198 0.000 0.613 28 A CB -0.891 18.034 19.000 -0.125 0.000 0.829 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 A N -1.335 121.006 122.820 -0.797 0.000 1.917 29 A HA -0.190 4.130 4.320 0.000 0.000 0.219 29 A C 2.164 179.652 177.584 -0.160 0.000 1.182 29 A CA 1.964 53.594 52.037 -0.677 0.000 0.633 29 A CB -0.944 17.743 19.000 -0.521 0.000 0.819 29 A HN 0.806 nan 8.150 nan 0.000 0.448 30 Y N 0.652 120.832 120.300 -0.199 0.000 2.097 30 Y HA -0.132 4.418 4.550 0.000 0.000 0.282 30 Y C 2.677 178.542 175.900 -0.059 0.000 1.152 30 Y CA 1.439 59.476 58.100 -0.104 0.000 1.136 30 Y CB -0.813 37.578 38.460 -0.115 0.000 0.975 30 Y HN 0.303 nan 8.280 nan 0.000 0.498 31 A N 0.580 123.306 122.820 -0.157 0.000 1.940 31 A HA -0.136 4.184 4.320 0.000 0.000 0.219 31 A C 2.283 179.783 177.584 -0.140 0.000 1.176 31 A CA 1.913 53.843 52.037 -0.178 0.000 0.631 31 A CB -1.488 17.503 19.000 -0.015 0.000 0.814 31 A HN 0.652 nan 8.150 nan 0.000 0.446 32 A N -1.890 120.895 122.820 -0.059 0.000 2.235 32 A HA 0.402 4.722 4.320 0.000 0.000 0.208 32 A C 1.712 179.290 177.584 -0.009 0.000 1.172 32 A CA 1.210 53.264 52.037 0.028 0.000 0.786 32 A CB -0.969 18.145 19.000 0.189 0.000 0.804 32 A HN 1.959 nan 8.150 nan 0.000 0.479 33 G N -2.505 106.230 108.800 -0.108 0.000 2.130 33 G HA2 0.339 4.300 3.960 0.000 0.000 0.216 33 G HA3 0.339 4.300 3.960 0.000 0.000 0.216 33 G C 1.030 175.927 174.900 -0.003 0.000 0.999 33 G CA 0.271 45.315 45.100 -0.092 0.000 0.686 33 G HN 2.458 nan 8.290 nan 0.000 0.515 34 G N -2.266 106.551 108.800 0.028 0.000 2.539 34 G HA2 0.637 4.597 3.960 0.000 0.000 0.686 34 G HA3 0.637 4.597 3.960 0.000 0.000 0.686 34 G C 0.588 175.602 174.900 0.191 0.000 1.258 34 G CA 0.927 46.102 45.100 0.124 0.000 0.846 34 G HN 2.562 nan 8.290 nan 0.000 0.647 35 G N -1.282 107.670 108.800 0.253 0.000 2.320 35 G HA2 0.692 4.652 3.960 0.000 0.000 0.297 35 G HA3 0.692 4.652 3.960 0.000 0.000 0.297 35 G C -0.786 174.316 174.900 0.338 0.000 1.344 35 G CA 0.483 45.774 45.100 0.318 0.000 0.851 35 G HN 1.420 nan 8.290 nan 0.000 0.567 36 T N 0.433 115.187 114.554 0.332 0.000 2.767 36 T HA 0.535 4.885 4.350 0.000 0.000 0.284 36 T C -0.079 174.821 174.700 0.335 0.000 0.973 36 T CA -0.268 62.014 62.100 0.303 0.000 0.996 36 T CB 1.576 70.571 68.868 0.212 0.000 0.927 36 T HN 0.581 nan 8.240 nan 0.000 0.456 37 V N 4.945 125.014 119.914 0.260 0.000 2.348 37 V HA 0.259 4.379 4.120 0.000 0.000 0.270 37 V C -0.624 175.597 176.094 0.212 0.000 1.037 37 V CA -0.791 61.635 62.300 0.208 0.000 0.872 37 V CB -0.026 31.831 31.823 0.056 0.000 1.002 37 V HN 0.779 nan 8.190 nan 0.000 0.464 38 Y N 6.432 126.799 120.300 0.113 0.000 2.320 38 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 38 Y C -0.655 175.267 175.900 0.036 0.000 1.055 38 Y CA -1.026 57.119 58.100 0.074 0.000 1.143 38 Y CB 1.368 39.881 38.460 0.088 0.000 1.193 38 Y HN 0.499 nan 8.280 nan 0.000 0.477 39 L N 9.335 130.112 121.223 -0.743 0.000 2.316 39 L HA 0.501 4.841 4.340 0.000 0.000 0.280 39 L C -2.352 174.030 176.870 -0.812 0.000 1.006 39 L CA -1.835 52.591 54.840 -0.691 0.000 0.836 39 L CB 1.300 42.906 42.059 -0.754 0.000 1.221 39 L HN 0.582 nan 8.230 nan 0.000 0.418 40 P HA 0.074 nan 4.420 nan 0.000 0.269 40 P C -0.330 177.017 177.300 0.078 0.000 1.217 40 P CA -0.294 62.737 63.100 -0.116 0.000 0.783 40 P CB 0.573 32.356 31.700 0.138 0.000 0.898 41 A N 1.881 124.757 122.820 0.092 0.000 2.587 41 A HA 0.425 4.745 4.320 0.000 0.000 0.235 41 A C 0.874 178.518 177.584 0.099 0.000 1.044 41 A CA 1.434 53.535 52.037 0.106 0.000 0.754 41 A CB -1.280 17.774 19.000 0.090 0.000 0.968 41 A HN 0.795 nan 8.150 nan 0.000 0.509 42 G N 0.482 109.340 108.800 0.095 0.000 2.359 42 G HA2 0.358 4.318 3.960 0.000 0.000 0.314 42 G HA3 0.358 4.318 3.960 0.000 0.000 0.314 42 G C -1.033 173.863 174.900 -0.007 0.000 1.364 42 G CA -0.232 44.847 45.100 -0.035 0.000 0.978 42 G HN 1.009 nan 8.290 nan 0.000 0.615 43 E N -0.110 120.014 120.200 -0.126 0.000 2.113 43 E HA 0.586 4.936 4.350 0.000 0.000 0.273 43 E C -1.233 175.283 176.600 -0.141 0.000 0.924 43 E CA -0.706 55.675 56.400 -0.032 0.000 0.764 43 E CB 0.747 30.433 29.700 -0.024 0.000 1.104 43 E HN 0.384 nan 8.360 nan 0.000 0.406 44 Y N 3.600 123.892 120.300 -0.013 0.000 2.342 44 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 44 Y C 0.421 176.312 175.900 -0.015 0.000 0.965 44 Y CA -0.972 57.120 58.100 -0.013 0.000 1.159 44 Y CB 0.866 39.317 38.460 -0.015 0.000 1.157 44 Y HN 0.276 nan 8.280 nan 0.000 0.486 45 R N 2.633 123.188 120.500 0.091 0.000 2.441 45 R HA 0.623 4.963 4.340 0.000 0.000 0.284 45 R C -0.573 175.758 176.300 0.053 0.000 1.070 45 R CA -0.558 55.572 56.100 0.050 0.000 1.047 45 R CB 1.345 31.654 30.300 0.015 0.000 1.016 45 R HN 0.591 nan 8.270 nan 0.000 0.477 46 V N -1.603 118.326 119.914 0.027 0.000 3.007 46 V HA 0.703 4.823 4.120 0.000 0.000 0.311 46 V C -0.097 175.992 176.094 -0.009 0.000 1.120 46 V CA -0.988 61.319 62.300 0.011 0.000 0.980 46 V CB 2.101 33.926 31.823 0.003 0.000 1.033 46 V HN 0.863 nan 8.190 nan 0.000 0.429 47 S N 1.910 117.600 115.700 -0.016 0.000 2.704 47 S HA 0.928 5.398 4.470 0.000 0.000 0.305 47 S C 0.295 174.872 174.600 -0.038 0.000 1.107 47 S CA -0.313 57.871 58.200 -0.026 0.000 0.993 47 S CB 1.580 64.766 63.200 -0.023 0.000 1.110 47 S HN 2.234 nan 8.310 nan 0.000 0.534 48 A N 0.271 123.063 122.820 -0.047 0.000 2.531 48 A HA 0.563 4.883 4.320 0.000 0.000 0.236 48 A C 1.312 178.861 177.584 -0.058 0.000 1.062 48 A CA -0.001 52.000 52.037 -0.060 0.000 0.760 48 A CB -0.582 18.380 19.000 -0.065 0.000 0.995 48 A HN 1.554 nan 8.150 nan 0.000 0.501 49 A N 1.421 124.199 122.820 -0.069 0.000 2.123 49 A HA 0.472 4.792 4.320 0.000 0.000 0.214 49 A C 1.387 178.930 177.584 -0.068 0.000 1.152 49 A CA 1.880 53.877 52.037 -0.067 0.000 0.728 49 A CB -0.390 18.563 19.000 -0.078 0.000 0.814 49 A HN 2.215 nan 8.150 nan 0.000 0.464 50 G N -1.275 107.480 108.800 -0.075 0.000 2.307 50 G HA2 0.222 4.182 3.960 0.000 0.000 0.077 50 G HA3 0.222 4.182 3.960 0.000 0.000 0.077 50 G C -1.072 173.776 174.900 -0.086 0.000 0.867 50 G CA -0.304 44.752 45.100 -0.074 0.000 1.246 50 G HN 0.084 nan 8.290 nan 0.000 0.489 51 E N 1.465 121.606 120.200 -0.098 0.000 2.345 51 E HA 0.354 4.704 4.350 0.000 0.000 0.259 51 E C -1.535 174.984 176.600 -0.135 0.000 1.117 51 E CA -1.664 54.668 56.400 -0.114 0.000 0.913 51 E CB 1.174 30.800 29.700 -0.124 0.000 1.057 51 E HN -0.031 nan 8.360 nan 0.000 0.432 52 P HA -0.156 nan 4.420 nan 0.000 0.216 52 P C 1.114 178.280 177.300 -0.222 0.000 1.154 52 P CA 1.880 64.874 63.100 -0.176 0.000 0.865 52 P CB 0.134 31.725 31.700 -0.182 0.000 0.789 53 G N -1.026 107.632 108.800 -0.237 0.000 2.559 53 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 53 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 53 G C 1.013 175.796 174.900 -0.196 0.000 1.126 53 G CA 0.466 45.409 45.100 -0.261 0.000 0.778 53 G HN 0.219 nan 8.290 nan 0.000 0.543 54 D N 0.503 120.804 120.400 -0.165 0.000 2.348 54 D HA 0.154 4.794 4.640 0.000 0.000 0.211 54 D C 2.018 178.237 176.300 -0.136 0.000 0.998 54 D CA 0.831 54.749 54.000 -0.136 0.000 0.873 54 D CB 0.352 41.082 40.800 -0.115 0.000 0.925 54 D HN 0.328 nan 8.370 nan 0.000 0.524 55 G N 0.554 109.264 108.800 -0.149 0.000 2.581 55 G HA2 -0.376 3.584 3.960 0.000 0.000 0.291 55 G HA3 -0.376 3.584 3.960 0.000 0.000 0.291 55 G C 1.092 175.927 174.900 -0.107 0.000 1.277 55 G CA 0.452 45.471 45.100 -0.136 0.000 0.959 55 G HN 0.374 nan 8.290 nan 0.000 0.554 56 C N -1.101 118.141 119.300 -0.096 0.000 2.341 56 C HA 0.558 5.018 4.460 0.000 0.000 0.372 56 C C 0.926 175.869 174.990 -0.078 0.000 1.430 56 C CA 0.503 59.475 59.018 -0.076 0.000 2.316 56 C CB -0.927 26.777 27.740 -0.060 0.000 2.416 56 C HN 0.502 nan 8.230 nan 0.000 0.583 57 L N 1.225 122.397 121.223 -0.084 0.000 2.362 57 L HA 0.558 4.899 4.340 0.000 0.000 0.275 57 L C -0.697 176.102 176.870 -0.120 0.000 0.998 57 L CA -0.218 54.569 54.840 -0.090 0.000 0.820 57 L CB 1.508 43.527 42.059 -0.067 0.000 1.270 57 L HN 0.153 nan 8.230 nan 0.000 0.415 58 M N 4.590 124.107 119.600 -0.138 0.000 2.047 58 M HA 0.420 4.900 4.480 0.000 0.000 0.342 58 M C -0.878 175.301 176.300 -0.203 0.000 1.058 58 M CA -0.056 55.137 55.300 -0.179 0.000 0.991 58 M CB 0.534 33.026 32.600 -0.181 0.000 1.474 58 M HN 0.410 nan 8.290 nan 0.000 0.419 59 L N 4.602 125.699 121.223 -0.211 0.000 2.472 59 L HA 0.421 4.761 4.340 0.000 0.000 0.260 59 L C 0.191 176.838 176.870 -0.372 0.000 1.209 59 L CA -0.122 54.594 54.840 -0.208 0.000 0.817 59 L CB 0.691 42.716 42.059 -0.057 0.000 1.106 59 L HN 0.662 nan 8.230 nan 0.000 0.479 60 K N -0.087 120.110 120.400 -0.339 0.000 2.469 60 K HA 0.309 4.629 4.320 0.000 0.000 0.268 60 K C -1.567 174.918 176.600 -0.191 0.000 1.027 60 K CA -1.195 54.853 56.287 -0.398 0.000 0.893 60 K CB 0.984 33.127 32.500 -0.594 0.000 1.460 60 K HN 0.336 nan 8.250 nan 0.000 0.449 61 D N 0.735 121.107 120.400 -0.047 0.000 2.648 61 D HA 0.072 4.712 4.640 0.000 0.000 0.229 61 D C 1.141 177.544 176.300 0.173 0.000 1.119 61 D CA 2.226 56.292 54.000 0.111 0.000 0.850 61 D CB 0.164 41.087 40.800 0.204 0.000 1.169 61 D HN 0.770 nan 8.370 nan 0.000 0.489 62 G N 1.077 109.964 108.800 0.145 0.000 2.168 62 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 62 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 62 G C 0.250 175.264 174.900 0.190 0.000 0.977 62 G CA 0.411 45.623 45.100 0.187 0.000 0.659 62 G HN 0.515 nan 8.290 nan 0.000 0.533 63 V N 0.280 120.230 119.914 0.060 0.000 2.435 63 V HA 0.736 4.856 4.120 0.000 0.000 0.290 63 V C -0.282 175.787 176.094 -0.043 0.000 1.030 63 V CA -0.874 61.475 62.300 0.083 0.000 0.881 63 V CB 1.322 33.169 31.823 0.040 0.000 0.983 63 V HN 0.230 nan 8.190 nan 0.000 0.445 64 Y N 3.612 124.013 120.300 0.169 0.000 2.462 64 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 64 Y C -0.112 175.872 175.900 0.140 0.000 0.976 64 Y CA -0.822 57.380 58.100 0.171 0.000 1.044 64 Y CB 1.834 40.378 38.460 0.139 0.000 1.230 64 Y HN 0.406 nan 8.280 nan 0.000 0.455 65 L N 2.881 124.272 121.223 0.279 0.000 2.325 65 L HA 0.887 5.227 4.340 0.000 0.000 0.279 65 L C -0.308 176.671 176.870 0.181 0.000 1.054 65 L CA -0.893 54.054 54.840 0.180 0.000 0.804 65 L CB 1.419 43.553 42.059 0.126 0.000 1.200 65 L HN 0.776 nan 8.230 nan 0.000 0.436 66 A N 1.847 124.759 122.820 0.154 0.000 2.427 66 A HA 0.789 5.109 4.320 0.000 0.000 0.298 66 A C -0.308 177.335 177.584 0.099 0.000 1.036 66 A CA -0.218 51.927 52.037 0.179 0.000 0.701 66 A CB 1.631 20.794 19.000 0.270 0.000 1.250 66 A HN 0.763 nan 8.150 nan 0.000 0.412 67 G N -0.323 108.515 108.800 0.063 0.000 2.938 67 G HA2 0.604 4.564 3.960 0.000 0.000 0.258 67 G HA3 0.604 4.564 3.960 0.000 0.000 0.258 67 G C 0.594 175.558 174.900 0.106 0.000 1.356 67 G CA 0.114 45.181 45.100 -0.055 0.000 1.052 67 G HN 1.576 nan 8.290 nan 0.000 0.550 68 A N -1.386 121.480 122.820 0.077 0.000 2.337 68 A HA 0.627 4.947 4.320 0.000 0.000 0.227 68 A C 1.004 178.666 177.584 0.130 0.000 1.259 68 A CA 0.944 53.089 52.037 0.181 0.000 0.870 68 A CB -0.836 18.263 19.000 0.165 0.000 0.927 68 A HN 2.349 nan 8.150 nan 0.000 0.497 69 G N -1.156 107.708 108.800 0.106 0.000 2.465 69 G HA2 0.100 4.060 3.960 0.000 0.000 0.681 69 G HA3 0.100 4.060 3.960 0.000 0.000 0.681 69 G C -0.458 174.492 174.900 0.084 0.000 1.340 69 G CA -0.773 44.382 45.100 0.092 0.000 0.884 69 G HN 0.233 nan 8.290 nan 0.000 0.650 70 M N 1.381 121.033 119.600 0.086 0.000 2.260 70 M HA 0.315 4.795 4.480 0.000 0.000 0.348 70 M C 1.752 178.105 176.300 0.088 0.000 1.342 70 M CA 2.443 57.798 55.300 0.090 0.000 1.040 70 M CB 0.335 32.998 32.600 0.106 0.000 1.810 70 M HN 2.373 nan 8.290 nan 0.000 0.453 71 G N 1.463 110.314 108.800 0.085 0.000 2.284 71 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 71 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 71 G C 0.871 175.815 174.900 0.073 0.000 0.997 71 G CA 0.430 45.578 45.100 0.081 0.000 0.621 71 G HN 0.691 nan 8.290 nan 0.000 0.534 72 E N 0.100 120.346 120.200 0.075 0.000 2.075 72 E HA 0.095 4.445 4.350 0.000 0.000 0.190 72 E C 0.862 177.513 176.600 0.085 0.000 0.969 72 E CA 1.158 57.604 56.400 0.076 0.000 0.815 72 E CB -0.127 29.622 29.700 0.081 0.000 0.776 72 E HN 0.392 nan 8.360 nan 0.000 0.457 73 T N 2.074 116.678 114.554 0.084 0.000 2.758 73 T HA 0.447 4.797 4.350 0.000 0.000 0.285 73 T C -0.446 174.312 174.700 0.097 0.000 0.981 73 T CA -0.325 61.838 62.100 0.104 0.000 0.965 73 T CB 1.643 70.525 68.868 0.024 0.000 0.927 73 T HN -0.254 nan 8.240 nan 0.000 0.448 74 V N 5.491 125.492 119.914 0.146 0.000 2.531 74 V HA 0.496 4.616 4.120 0.000 0.000 0.301 74 V C -0.276 175.903 176.094 0.142 0.000 1.034 74 V CA -0.861 61.502 62.300 0.105 0.000 0.865 74 V CB 1.791 33.660 31.823 0.076 0.000 0.995 74 V HN 0.809 nan 8.190 nan 0.000 0.424 75 I N 4.784 125.397 120.570 0.072 0.000 2.307 75 I HA 0.479 4.649 4.170 0.000 0.000 0.289 75 I C -0.034 176.102 176.117 0.032 0.000 1.021 75 I CA -0.263 61.077 61.300 0.066 0.000 1.224 75 I CB 1.150 39.155 38.000 0.009 0.000 1.376 75 I HN 0.544 nan 8.210 nan 0.000 0.470 76 K N 6.182 126.606 120.400 0.040 0.000 2.324 76 K HA 0.474 4.794 4.320 0.000 0.000 0.253 76 K C -1.028 175.572 176.600 -0.000 0.000 0.932 76 K CA -0.904 55.388 56.287 0.008 0.000 0.799 76 K CB 2.013 34.518 32.500 0.009 0.000 1.154 76 K HN 0.368 nan 8.250 nan 0.000 0.425 77 L N 5.965 127.176 121.223 -0.019 0.000 2.453 77 L HA 0.217 4.557 4.340 0.000 0.000 0.272 77 L C -0.076 176.782 176.870 -0.020 0.000 1.182 77 L CA 0.135 54.960 54.840 -0.024 0.000 0.858 77 L CB 0.247 42.282 42.059 -0.039 0.000 1.120 77 L HN 0.594 nan 8.230 nan 0.000 0.474 78 I N 0.849 121.409 120.570 -0.017 0.000 2.813 78 I HA 0.142 4.312 4.170 0.000 0.000 0.287 78 I C -0.040 176.065 176.117 -0.020 0.000 1.196 78 I CA -0.461 60.830 61.300 -0.016 0.000 1.421 78 I CB 0.051 38.042 38.000 -0.015 0.000 1.365 78 I HN 0.480 nan 8.210 nan 0.000 0.591 79 D N 4.335 124.724 120.400 -0.018 0.000 2.443 79 D HA 0.230 4.870 4.640 0.000 0.000 0.239 79 D C 1.217 177.504 176.300 -0.021 0.000 1.136 79 D CA 1.340 55.328 54.000 -0.020 0.000 0.879 79 D CB 1.193 41.983 40.800 -0.016 0.000 1.195 79 D HN 1.042 nan 8.370 nan 0.000 0.443 80 G N 1.407 110.192 108.800 -0.023 0.000 2.225 80 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 80 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 80 G C 0.634 175.517 174.900 -0.028 0.000 0.988 80 G CA 0.471 45.557 45.100 -0.024 0.000 0.625 80 G HN 0.691 nan 8.290 nan 0.000 0.527 81 S N 1.744 117.425 115.700 -0.031 0.000 2.558 81 S HA 0.397 4.867 4.470 0.000 0.000 0.293 81 S C 0.369 174.945 174.600 -0.040 0.000 1.292 81 S CA 0.940 59.118 58.200 -0.036 0.000 1.063 81 S CB 0.415 63.591 63.200 -0.040 0.000 0.831 81 S HN 0.837 nan 8.310 nan 0.000 0.499 82 D N 3.431 123.806 120.400 -0.041 0.000 2.849 82 D HA 0.201 4.841 4.640 0.000 0.000 0.314 82 D C -0.479 175.792 176.300 -0.048 0.000 1.210 82 D CA -0.521 53.453 54.000 -0.043 0.000 0.756 82 D CB -0.126 40.651 40.800 -0.038 0.000 1.222 82 D HN 0.734 nan 8.370 nan 0.000 0.521 83 Q N -0.837 118.930 119.800 -0.056 0.000 2.590 83 Q HA 0.376 4.716 4.340 0.000 0.000 0.295 83 Q C -1.334 174.622 176.000 -0.073 0.000 0.973 83 Q CA -1.185 54.580 55.803 -0.063 0.000 0.768 83 Q CB 1.964 30.664 28.738 -0.064 0.000 1.479 83 Q HN -0.018 nan 8.270 nan 0.000 0.419 84 K N 1.594 121.945 120.400 -0.082 0.000 2.339 84 K HA 0.351 4.671 4.320 0.000 0.000 0.286 84 K C -1.109 175.425 176.600 -0.110 0.000 1.050 84 K CA -0.161 56.070 56.287 -0.095 0.000 0.956 84 K CB 0.373 32.812 32.500 -0.101 0.000 0.990 84 K HN 0.603 nan 8.250 nan 0.000 0.475 85 I N 4.436 124.940 120.570 -0.110 0.000 2.466 85 I HA 0.090 4.260 4.170 0.000 0.000 0.279 85 I C -0.315 175.717 176.117 -0.143 0.000 1.033 85 I CA -0.651 60.575 61.300 -0.122 0.000 1.123 85 I CB 1.952 39.894 38.000 -0.098 0.000 1.237 85 I HN 0.538 nan 8.210 nan 0.000 0.460 86 T N 4.631 119.058 114.554 -0.212 0.000 3.945 86 T HA 0.421 4.771 4.350 0.000 0.000 0.306 86 T C 0.576 175.121 174.700 -0.257 0.000 1.475 86 T CA -0.332 61.586 62.100 -0.304 0.000 1.177 86 T CB -0.211 68.328 68.868 -0.549 0.000 1.272 86 T HN 1.003 nan 8.240 nan 0.000 0.930 87 G N 2.327 111.060 108.800 -0.113 0.000 3.224 87 G HA2 -0.155 3.805 3.960 0.000 0.000 0.684 87 G HA3 -0.155 3.805 3.960 0.000 0.000 0.684 87 G C 0.543 175.386 174.900 -0.095 0.000 1.180 87 G CA -0.736 44.325 45.100 -0.065 0.000 1.099 87 G HN 0.505 nan 8.290 nan 0.000 0.476 88 M N 0.029 119.588 119.600 -0.068 0.000 2.202 88 M HA -0.023 4.457 4.480 0.000 0.000 0.262 88 M C 0.955 177.217 176.300 -0.064 0.000 1.063 88 M CA 1.580 56.842 55.300 -0.064 0.000 1.097 88 M CB 0.065 32.635 32.600 -0.050 0.000 1.382 88 M HN 0.314 nan 8.290 nan 0.000 0.413 89 V N 1.107 120.984 119.914 -0.062 0.000 2.531 89 V HA 0.493 4.613 4.120 0.000 0.000 0.301 89 V C -0.330 175.561 176.094 -0.339 0.000 1.034 89 V CA -0.806 61.443 62.300 -0.086 0.000 0.865 89 V CB 1.790 33.685 31.823 0.120 0.000 0.995 89 V HN 0.432 nan 8.190 nan 0.000 0.424 90 R N 2.581 122.857 120.500 -0.373 0.000 2.762 90 R HA 0.813 5.153 4.340 0.000 0.000 0.271 90 R C -0.929 175.154 176.300 -0.362 0.000 1.038 90 R CA -0.700 55.106 56.100 -0.490 0.000 0.906 90 R CB 1.717 31.884 30.300 -0.221 0.000 1.259 90 R HN 0.617 nan 8.270 nan 0.000 0.457 91 S N 0.051 115.581 115.700 -0.283 0.000 2.664 91 S HA 0.786 5.256 4.470 0.000 0.000 0.304 91 S C -0.028 174.486 174.600 -0.144 0.000 1.099 91 S CA -0.576 57.445 58.200 -0.298 0.000 1.003 91 S CB 1.816 64.801 63.200 -0.358 0.000 1.092 91 S HN 0.880 nan 8.310 nan 0.000 0.525 92 A N 1.499 124.220 122.820 -0.166 0.000 2.477 92 A HA 0.388 4.708 4.320 0.000 0.000 0.246 92 A C -0.223 177.356 177.584 -0.008 0.000 1.078 92 A CA -0.383 51.604 52.037 -0.083 0.000 0.770 92 A CB -0.557 18.372 19.000 -0.117 0.000 1.011 92 A HN 0.962 nan 8.150 nan 0.000 0.494 93 Y N 2.131 122.377 120.300 -0.089 0.000 2.578 93 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 93 Y C 1.379 177.172 175.900 -0.178 0.000 1.231 93 Y CA 1.021 59.061 58.100 -0.100 0.000 1.461 93 Y CB 0.430 38.819 38.460 -0.120 0.000 1.323 93 Y HN 1.527 nan 8.280 nan 0.000 0.590 94 G N 3.373 111.469 108.800 -1.174 0.000 2.203 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 94 G C -0.258 174.394 174.900 -0.413 0.000 1.012 94 G CA 0.504 44.935 45.100 -1.115 0.000 0.749 94 G HN 0.695 nan 8.290 nan 0.000 0.512 95 E N -0.223 119.905 120.200 -0.120 0.000 2.256 95 E HA 0.322 4.672 4.350 0.000 0.000 0.268 95 E C -0.552 176.186 176.600 0.228 0.000 0.877 95 E CA -0.678 55.786 56.400 0.106 0.000 0.757 95 E CB 1.417 31.101 29.700 -0.027 0.000 1.183 95 E HN 0.406 nan 8.360 nan 0.000 0.418 96 E N 2.192 122.488 120.200 0.159 0.000 1.932 96 E HA 0.124 4.475 4.350 0.000 0.000 0.275 96 E C -0.756 175.850 176.600 0.011 0.000 1.159 96 E CA 0.030 56.446 56.400 0.027 0.000 0.905 96 E CB 0.649 30.271 29.700 -0.129 0.000 1.059 96 E HN 0.267 nan 8.360 nan 0.000 0.400 97 T N 1.913 116.469 114.554 0.003 0.000 2.845 97 T HA 0.363 4.713 4.350 0.000 0.000 0.288 97 T C -0.024 174.764 174.700 0.147 0.000 0.980 97 T CA -0.562 61.480 62.100 -0.097 0.000 1.071 97 T CB 1.232 69.812 68.868 -0.479 0.000 0.941 97 T HN 0.171 nan 8.240 nan 0.000 0.487 98 S N 2.088 117.891 115.700 0.172 0.000 2.595 98 S HA 0.570 5.040 4.470 0.000 0.000 0.281 98 S C -0.187 174.642 174.600 0.382 0.000 1.117 98 S CA -1.113 57.276 58.200 0.315 0.000 0.873 98 S CB 1.229 64.525 63.200 0.161 0.000 1.108 98 S HN 0.793 nan 8.310 nan 0.000 0.477 99 N N 0.674 119.564 118.700 0.317 0.000 2.681 99 N HA -0.151 4.589 4.740 0.000 0.000 0.259 99 N C -0.967 174.601 175.510 0.095 0.000 1.066 99 N CA 1.159 54.362 53.050 0.255 0.000 0.717 99 N CB -1.274 37.360 38.487 0.245 0.000 0.885 99 N HN 0.598 nan 8.380 nan 0.000 0.547 100 F N -2.372 117.364 119.950 -0.358 0.000 2.789 100 F HA 0.959 5.486 4.527 0.000 0.000 0.319 100 F C 0.689 176.184 175.800 -0.508 0.000 1.168 100 F CA -0.095 57.401 58.000 -0.839 0.000 0.934 100 F CB 0.823 39.635 39.000 -0.313 0.000 1.375 100 F HN 0.183 nan 8.300 nan 0.000 0.480 101 G N 0.142 108.778 108.800 -0.272 0.000 2.356 101 G HA2 0.541 4.501 3.960 0.000 0.000 0.266 101 G HA3 0.541 4.501 3.960 0.000 0.000 0.266 101 G C -1.876 173.158 174.900 0.224 0.000 1.312 101 G CA -0.419 44.680 45.100 -0.000 0.000 0.922 101 G HN 1.545 nan 8.290 nan 0.000 0.480 102 M N -1.181 118.508 119.600 0.149 0.000 2.732 102 M HA 0.875 5.355 4.480 0.000 0.000 0.272 102 M C -1.008 175.357 176.300 0.108 0.000 1.203 102 M CA -1.085 54.320 55.300 0.175 0.000 0.841 102 M CB 2.527 35.236 32.600 0.182 0.000 1.685 102 M HN 1.299 nan 8.290 nan 0.000 0.492 103 R N -0.844 119.725 120.500 0.115 0.000 2.716 103 R HA 0.460 4.800 4.340 0.000 0.000 0.271 103 R C -1.657 174.697 176.300 0.091 0.000 1.028 103 R CA -0.660 55.491 56.100 0.085 0.000 0.883 103 R CB 0.946 31.290 30.300 0.073 0.000 1.250 103 R HN 0.834 nan 8.270 nan 0.000 0.465 104 D N 1.063 121.512 120.400 0.083 0.000 2.735 104 D HA -0.167 4.474 4.640 0.000 0.000 0.235 104 D C -0.515 175.833 176.300 0.080 0.000 1.175 104 D CA 1.915 55.968 54.000 0.087 0.000 0.683 104 D CB -1.031 39.829 40.800 0.101 0.000 1.008 104 D HN 0.453 nan 8.370 nan 0.000 0.416 105 L N -4.051 117.216 121.223 0.074 0.000 2.892 105 L HA 0.733 5.073 4.340 0.000 0.000 0.269 105 L C -0.645 176.259 176.870 0.058 0.000 1.058 105 L CA -0.715 54.158 54.840 0.056 0.000 0.923 105 L CB 1.626 43.702 42.059 0.028 0.000 1.518 105 L HN -0.201 nan 8.230 nan 0.000 0.402 106 T N 1.585 116.164 114.554 0.042 0.000 2.841 106 T HA 0.764 5.115 4.350 0.000 0.000 0.283 106 T C -0.711 173.984 174.700 -0.009 0.000 1.000 106 T CA -0.329 61.784 62.100 0.023 0.000 0.977 106 T CB 1.329 70.220 68.868 0.038 0.000 0.979 106 T HN 0.594 nan 8.240 nan 0.000 0.446 107 L N 2.984 124.171 121.223 -0.061 0.000 2.287 107 L HA 0.514 4.854 4.340 0.000 0.000 0.287 107 L C -0.219 176.584 176.870 -0.112 0.000 1.022 107 L CA -0.772 54.020 54.840 -0.081 0.000 0.814 107 L CB 1.251 43.240 42.059 -0.117 0.000 1.217 107 L HN 0.553 nan 8.230 nan 0.000 0.420 108 D N 2.249 122.603 120.400 -0.077 0.000 2.425 108 D HA 0.231 4.871 4.640 0.000 0.000 0.240 108 D C 0.793 177.044 176.300 -0.081 0.000 1.080 108 D CA -0.339 53.611 54.000 -0.084 0.000 0.836 108 D CB 2.438 43.212 40.800 -0.044 0.000 1.125 108 D HN 0.684 nan 8.370 nan 0.000 0.525 109 G N 3.071 111.808 108.800 -0.105 0.000 2.650 109 G HA2 -0.217 3.744 3.960 0.000 0.000 0.214 109 G HA3 -0.217 3.744 3.960 0.000 0.000 0.214 109 G C 0.997 175.854 174.900 -0.072 0.000 1.136 109 G CA -0.026 45.019 45.100 -0.092 0.000 0.789 109 G HN 0.682 nan 8.290 nan 0.000 0.536 110 N N 0.330 118.993 118.700 -0.063 0.000 2.714 110 N HA -0.228 4.512 4.740 0.000 0.000 0.252 110 N C 1.661 177.142 175.510 -0.049 0.000 1.014 110 N CA 1.024 54.047 53.050 -0.046 0.000 0.735 110 N CB -0.948 37.517 38.487 -0.036 0.000 0.924 110 N HN 0.702 nan 8.380 nan 0.000 0.540 111 R N -1.637 118.828 120.500 -0.058 0.000 2.189 111 R HA -0.033 4.307 4.340 0.000 0.000 0.223 111 R C 0.952 177.226 176.300 -0.044 0.000 1.092 111 R CA 1.321 57.386 56.100 -0.058 0.000 0.989 111 R CB -0.118 30.140 30.300 -0.070 0.000 0.876 111 R HN 0.152 nan 8.270 nan 0.000 0.457 112 D N 1.169 121.547 120.400 -0.036 0.000 2.178 112 D HA -0.090 4.551 4.640 0.000 0.000 0.201 112 D C 0.530 176.815 176.300 -0.025 0.000 0.980 112 D CA 1.001 54.985 54.000 -0.027 0.000 0.842 112 D CB -0.070 40.719 40.800 -0.018 0.000 0.948 112 D HN 0.331 nan 8.370 nan 0.000 0.472 113 N N -0.109 118.575 118.700 -0.027 0.000 2.338 113 N HA 0.060 4.800 4.740 0.000 0.000 0.251 113 N C -0.195 175.298 175.510 -0.029 0.000 1.199 113 N CA 0.119 53.154 53.050 -0.024 0.000 0.879 113 N CB 1.326 39.801 38.487 -0.020 0.000 1.159 113 N HN 0.197 nan 8.380 nan 0.000 0.514 114 T N -2.425 112.108 114.554 -0.034 0.000 2.787 114 T HA 0.656 5.006 4.350 0.000 0.000 0.297 114 T C -0.415 174.260 174.700 -0.042 0.000 1.221 114 T CA -0.679 61.399 62.100 -0.038 0.000 1.006 114 T CB 2.120 70.963 68.868 -0.043 0.000 1.328 114 T HN 0.006 nan 8.240 nan 0.000 0.509 115 S N -0.911 114.763 115.700 -0.044 0.000 2.627 115 S HA 0.935 5.405 4.470 0.000 0.000 0.283 115 S C 0.267 174.835 174.600 -0.053 0.000 1.127 115 S CA -0.221 57.951 58.200 -0.047 0.000 0.863 115 S CB 1.133 64.308 63.200 -0.041 0.000 1.121 115 S HN 2.661 nan 8.310 nan 0.000 0.479 116 G N 0.616 109.382 108.800 -0.057 0.000 2.675 116 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 116 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 116 G C -0.876 173.981 174.900 -0.072 0.000 1.215 116 G CA -0.582 44.480 45.100 -0.063 0.000 0.777 116 G HN 0.902 nan 8.290 nan 0.000 0.638 117 K N 0.525 120.879 120.400 -0.078 0.000 2.338 117 K HA 0.484 4.804 4.320 0.000 0.000 0.290 117 K C 0.007 176.557 176.600 -0.083 0.000 1.069 117 K CA -0.484 55.751 56.287 -0.086 0.000 0.941 117 K CB 0.461 32.910 32.500 -0.085 0.000 1.023 117 K HN 0.483 nan 8.250 nan 0.000 0.477 118 V N 4.969 124.833 119.914 -0.083 0.000 2.448 118 V HA 0.233 4.353 4.120 0.000 0.000 0.295 118 V C -0.524 175.534 176.094 -0.060 0.000 1.025 118 V CA -0.915 61.339 62.300 -0.076 0.000 0.859 118 V CB 1.677 33.453 31.823 -0.079 0.000 0.988 118 V HN 0.791 nan 8.190 nan 0.000 0.431 119 D N 3.510 123.892 120.400 -0.030 0.000 2.192 119 D HA 0.362 5.002 4.640 0.000 0.000 0.246 119 D C 0.917 177.212 176.300 -0.009 0.000 1.042 119 D CA -0.149 53.869 54.000 0.031 0.000 0.847 119 D CB 2.596 43.484 40.800 0.147 0.000 1.186 119 D HN 0.554 nan 8.370 nan 0.000 0.461 120 G N 1.622 110.393 108.800 -0.050 0.000 2.524 120 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 120 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 120 G C 0.139 175.049 174.900 0.017 0.000 1.239 120 G CA 0.420 45.457 45.100 -0.105 0.000 0.798 120 G HN 0.534 nan 8.290 nan 0.000 0.557 121 W N -0.409 120.811 121.300 -0.133 0.000 2.702 121 W HA 0.685 5.345 4.660 0.000 0.000 0.331 121 W C -2.308 174.299 176.519 0.147 0.000 1.049 121 W CA -1.767 55.581 57.345 0.006 0.000 1.230 121 W CB 1.440 30.909 29.460 0.015 0.000 1.408 121 W HN -0.005 nan 8.180 nan 0.000 0.492 122 F N 7.193 126.729 119.950 -0.691 0.000 2.591 122 F HA 0.452 4.979 4.527 0.000 0.000 0.309 122 F C -1.023 174.413 175.800 -0.607 0.000 1.098 122 F CA -0.463 57.285 58.000 -0.421 0.000 0.937 122 F CB 1.415 40.262 39.000 -0.255 0.000 1.250 122 F HN 0.474 nan 8.300 nan 0.000 0.447 123 N N 3.398 121.596 118.700 -0.836 0.000 2.935 123 N HA 0.665 5.405 4.740 0.000 0.000 0.248 123 N C -1.188 174.131 175.510 -0.318 0.000 1.276 123 N CA -0.265 52.595 53.050 -0.318 0.000 0.906 123 N CB 1.824 40.386 38.487 0.125 0.000 1.564 123 N HN 1.169 nan 8.380 nan 0.000 0.500 124 G N -0.375 108.402 108.800 -0.039 0.000 2.343 124 G HA2 0.148 4.109 3.960 0.000 0.000 0.289 124 G HA3 0.148 4.109 3.960 0.000 0.000 0.289 124 G C -1.612 173.356 174.900 0.113 0.000 1.295 124 G CA -0.140 44.978 45.100 0.031 0.000 0.869 124 G HN 0.601 nan 8.290 nan 0.000 0.522 125 Y N -0.060 120.207 120.300 -0.055 0.000 2.503 125 Y HA 0.775 5.325 4.550 0.000 0.000 0.236 125 Y C 0.710 176.467 175.900 -0.239 0.000 1.047 125 Y CA 0.343 58.358 58.100 -0.141 0.000 1.267 125 Y CB 0.376 38.748 38.460 -0.147 0.000 1.093 125 Y HN 0.454 nan 8.280 nan 0.000 0.490 126 I N 1.549 121.964 120.570 -0.259 0.000 2.586 126 I HA 0.303 4.473 4.170 0.000 0.000 0.288 126 I C -2.725 173.410 176.117 0.030 0.000 1.147 126 I CA -2.180 58.931 61.300 -0.314 0.000 1.047 126 I CB 2.266 39.923 38.000 -0.571 0.000 1.244 126 I HN 0.111 nan 8.210 nan 0.000 0.429 127 P HA 0.050 nan 4.420 nan 0.000 0.261 127 P C 0.891 178.267 177.300 0.127 0.000 1.183 127 P CA 0.904 64.109 63.100 0.175 0.000 0.761 127 P CB 0.505 32.341 31.700 0.226 0.000 0.785 128 G N 2.358 111.235 108.800 0.127 0.000 2.189 128 G HA2 -0.192 3.768 3.960 0.000 0.000 0.267 128 G HA3 -0.192 3.768 3.960 0.000 0.000 0.267 128 G C 0.617 175.573 174.900 0.094 0.000 0.975 128 G CA -0.033 45.135 45.100 0.113 0.000 0.644 128 G HN 0.881 nan 8.290 nan 0.000 0.537 129 G N -0.789 108.068 108.800 0.094 0.000 2.437 129 G HA2 0.487 4.447 3.960 0.000 0.000 0.319 129 G HA3 0.487 4.447 3.960 0.000 0.000 0.319 129 G C -0.779 174.205 174.900 0.141 0.000 1.158 129 G CA 0.167 45.340 45.100 0.122 0.000 0.899 129 G HN 0.185 nan 8.290 nan 0.000 0.502 130 D N 0.031 120.509 120.400 0.129 0.000 2.468 130 D HA 0.522 5.162 4.640 0.000 0.000 0.218 130 D C 0.482 176.690 176.300 -0.154 0.000 1.155 130 D CA 0.390 54.396 54.000 0.010 0.000 0.924 130 D CB 0.148 40.950 40.800 0.004 0.000 1.029 130 D HN 0.707 nan 8.370 nan 0.000 0.515 131 G N 0.662 109.260 108.800 -0.336 0.000 2.328 131 G HA2 0.650 4.610 3.960 0.000 0.000 0.295 131 G HA3 0.650 4.610 3.960 0.000 0.000 0.295 131 G C -1.821 172.731 174.900 -0.581 0.000 1.413 131 G CA -0.105 44.456 45.100 -0.898 0.000 0.817 131 G HN 0.592 nan 8.290 nan 0.000 0.546 132 A N -0.113 122.404 122.820 -0.505 0.000 2.597 132 A HA 0.714 5.034 4.320 0.000 0.000 0.292 132 A C -1.752 175.786 177.584 -0.077 0.000 1.057 132 A CA -0.646 51.278 52.037 -0.189 0.000 0.674 132 A CB 1.503 20.395 19.000 -0.179 0.000 1.278 132 A HN 0.601 nan 8.150 nan 0.000 0.416 133 D N 0.554 120.977 120.400 0.039 0.000 2.313 133 D HA 0.647 5.287 4.640 0.000 0.000 0.247 133 D C 0.045 176.411 176.300 0.109 0.000 1.094 133 D CA 0.358 54.446 54.000 0.147 0.000 0.925 133 D CB 0.794 41.768 40.800 0.290 0.000 1.188 133 D HN 0.468 nan 8.370 nan 0.000 0.430 134 R N 0.779 121.371 120.500 0.153 0.000 2.771 134 R HA 0.265 4.605 4.340 0.000 0.000 0.274 134 R C -1.076 175.283 176.300 0.097 0.000 0.987 134 R CA -0.837 55.316 56.100 0.088 0.000 0.908 134 R CB 1.635 31.968 30.300 0.054 0.000 1.213 134 R HN 0.320 nan 8.270 nan 0.000 0.468 135 D N 0.786 121.215 120.400 0.048 0.000 2.927 135 D HA -0.125 4.515 4.640 0.000 0.000 0.236 135 D C -0.869 175.412 176.300 -0.031 0.000 1.163 135 D CA 0.783 54.807 54.000 0.041 0.000 0.801 135 D CB -0.888 39.965 40.800 0.088 0.000 0.975 135 D HN 0.073 nan 8.370 nan 0.000 0.413 136 V N 0.869 120.703 119.914 -0.133 0.000 2.435 136 V HA 0.541 4.661 4.120 0.000 0.000 0.290 136 V C 0.732 176.719 176.094 -0.179 0.000 1.030 136 V CA -0.212 61.872 62.300 -0.360 0.000 0.881 136 V CB 2.344 33.880 31.823 -0.479 0.000 0.983 136 V HN 0.222 nan 8.190 nan 0.000 0.445 137 T N 6.093 120.570 114.554 -0.129 0.000 2.881 137 T HA 0.640 4.990 4.350 0.000 0.000 0.291 137 T C -0.548 174.094 174.700 -0.097 0.000 0.990 137 T CA -0.146 61.929 62.100 -0.042 0.000 0.976 137 T CB 0.889 69.810 68.868 0.089 0.000 0.970 137 T HN 0.403 nan 8.240 nan 0.000 0.438 138 I N 3.204 123.666 120.570 -0.180 0.000 2.418 138 I HA 0.428 4.598 4.170 0.000 0.000 0.287 138 I C -0.209 175.828 176.117 -0.133 0.000 1.008 138 I CA -0.645 60.528 61.300 -0.211 0.000 1.104 138 I CB 1.848 39.606 38.000 -0.404 0.000 1.264 138 I HN 0.518 nan 8.210 nan 0.000 0.438 139 E N 5.996 126.161 120.200 -0.057 0.000 2.256 139 E HA 0.490 4.840 4.350 0.000 0.000 0.268 139 E C -0.909 175.698 176.600 0.011 0.000 0.877 139 E CA -0.998 55.383 56.400 -0.031 0.000 0.757 139 E CB 1.942 31.633 29.700 -0.015 0.000 1.183 139 E HN 0.394 nan 8.360 nan 0.000 0.418 140 R N 0.046 120.557 120.500 0.019 0.000 3.188 140 R HA -0.151 4.189 4.340 0.000 0.000 0.247 140 R C -0.994 175.361 176.300 0.090 0.000 0.918 140 R CA 0.125 56.260 56.100 0.058 0.000 0.629 140 R CB -1.728 28.605 30.300 0.055 0.000 1.087 140 R HN 0.177 nan 8.270 nan 0.000 0.462 141 V N 0.544 120.534 119.914 0.127 0.000 2.604 141 V HA 0.301 4.421 4.120 0.000 0.000 0.305 141 V C 0.263 176.516 176.094 0.266 0.000 1.043 141 V CA -0.681 61.731 62.300 0.187 0.000 0.888 141 V CB 2.039 34.004 31.823 0.237 0.000 0.995 141 V HN 0.323 nan 8.190 nan 0.000 0.429 142 E N 3.510 123.808 120.200 0.162 0.000 2.158 142 E HA 0.642 4.992 4.350 0.000 0.000 0.271 142 E C -1.851 174.707 176.600 -0.069 0.000 0.911 142 E CA -0.443 56.027 56.400 0.117 0.000 0.767 142 E CB 2.031 31.807 29.700 0.128 0.000 1.120 142 E HN 0.443 nan 8.360 nan 0.000 0.405 143 V N 5.857 125.630 119.914 -0.236 0.000 2.448 143 V HA 0.561 4.681 4.120 0.000 0.000 0.295 143 V C -0.202 175.600 176.094 -0.485 0.000 1.025 143 V CA -0.581 61.441 62.300 -0.464 0.000 0.859 143 V CB 1.379 32.642 31.823 -0.933 0.000 0.988 143 V HN 0.782 nan 8.190 nan 0.000 0.431 144 R N 2.751 122.989 120.500 -0.436 0.000 2.734 144 R HA 0.578 4.918 4.340 0.000 0.000 0.271 144 R C -0.763 175.351 176.300 -0.310 0.000 1.021 144 R CA -0.698 55.083 56.100 -0.532 0.000 0.893 144 R CB 1.385 31.250 30.300 -0.724 0.000 1.244 144 R HN 0.381 nan 8.270 nan 0.000 0.464 145 E N 0.843 120.886 120.200 -0.262 0.000 2.586 145 E HA -0.162 4.188 4.350 0.000 0.000 0.259 145 E C -0.495 176.018 176.600 -0.144 0.000 1.107 145 E CA 1.028 57.334 56.400 -0.157 0.000 0.754 145 E CB -0.990 28.646 29.700 -0.107 0.000 1.335 145 E HN 0.493 nan 8.360 nan 0.000 0.411 146 M N -0.000 119.497 119.600 -0.171 0.000 2.180 146 M HA 0.120 4.600 4.480 0.000 0.000 0.358 146 M C 1.898 178.117 176.300 -0.135 0.000 1.233 146 M CA 0.272 55.485 55.300 -0.145 0.000 1.114 146 M CB 0.979 33.485 32.600 -0.157 0.000 1.594 146 M HN 0.045 nan 8.290 nan 0.000 0.467 147 S N 1.394 117.024 115.700 -0.117 0.000 2.447 147 S HA 0.025 4.495 4.470 0.000 0.000 0.233 147 S C 1.037 175.545 174.600 -0.154 0.000 1.006 147 S CA 0.689 58.818 58.200 -0.118 0.000 0.957 147 S CB -0.202 62.939 63.200 -0.098 0.000 0.773 147 S HN 0.822 nan 8.310 nan 0.000 0.507 148 G N -0.204 108.500 108.800 -0.160 0.000 3.310 148 G HA2 0.557 4.517 3.960 0.000 0.000 0.176 148 G HA3 0.557 4.517 3.960 0.000 0.000 0.176 148 G C -0.799 173.943 174.900 -0.263 0.000 1.307 148 G CA -0.917 44.038 45.100 -0.242 0.000 0.935 148 G HN 0.315 nan 8.290 nan 0.000 0.628 149 Y N 0.327 120.604 120.300 -0.037 0.000 2.314 149 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 149 Y C 1.544 177.381 175.900 -0.104 0.000 1.266 149 Y CA 0.428 58.511 58.100 -0.029 0.000 1.391 149 Y CB 1.169 39.664 38.460 0.060 0.000 1.306 149 Y HN 0.460 nan 8.280 nan 0.000 0.558 150 G N 0.924 109.736 108.800 0.019 0.000 2.648 150 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 150 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 150 G C -0.642 174.084 174.900 -0.290 0.000 1.386 150 G CA -0.136 44.811 45.100 -0.255 0.000 0.920 150 G HN 0.370 nan 8.290 nan 0.000 0.540 151 F N 0.780 120.592 119.950 -0.229 0.000 2.410 151 F HA 0.421 4.948 4.527 0.000 0.000 0.349 151 F C -0.072 175.802 175.800 0.124 0.000 1.117 151 F CA -0.681 57.280 58.000 -0.065 0.000 1.104 151 F CB 1.902 40.720 39.000 -0.303 0.000 1.122 151 F HN 0.079 nan 8.300 nan 0.000 0.483 152 D N 4.887 125.547 120.400 0.434 0.000 2.963 152 D HA 0.186 4.826 4.640 0.000 0.000 0.361 152 D C -2.666 173.783 176.300 0.247 0.000 1.317 152 D CA -2.171 51.993 54.000 0.274 0.000 0.832 152 D CB 0.417 41.343 40.800 0.211 0.000 1.135 152 D HN 0.077 nan 8.370 nan 0.000 0.476 153 P HA 0.010 nan 4.420 nan 0.000 0.264 153 P C -0.165 177.175 177.300 0.066 0.000 1.193 153 P CA 0.321 63.597 63.100 0.294 0.000 0.763 153 P CB 0.975 32.877 31.700 0.336 0.000 0.810 154 H N 1.068 119.982 119.070 -0.260 0.000 2.812 154 H HA 0.208 4.764 4.556 0.000 0.000 0.355 154 H C -0.244 175.004 175.328 -0.134 0.000 1.207 154 H CA -0.868 55.012 56.048 -0.279 0.000 1.217 154 H CB 2.015 31.379 29.762 -0.663 0.000 1.874 154 H HN 0.457 nan 8.280 nan 0.000 0.581 155 E N 1.613 121.690 120.200 -0.206 0.000 2.493 155 E HA -0.028 4.322 4.350 0.000 0.000 0.255 155 E C -0.898 175.692 176.600 -0.017 0.000 0.999 155 E CA 0.183 56.524 56.400 -0.099 0.000 0.934 155 E CB 0.534 30.218 29.700 -0.027 0.000 0.940 155 E HN 0.373 nan 8.360 nan 0.000 0.473 156 Q N 2.652 122.394 119.800 -0.098 0.000 2.309 156 Q HA 0.365 4.705 4.340 0.000 0.000 0.264 156 Q C -1.260 174.662 176.000 -0.129 0.000 1.008 156 Q CA -0.724 54.906 55.803 -0.289 0.000 0.853 156 Q CB 2.396 30.847 28.738 -0.479 0.000 1.314 156 Q HN 0.497 nan 8.270 nan 0.000 0.448 157 T N 2.817 117.305 114.554 -0.111 0.000 2.881 157 T HA 0.526 4.876 4.350 0.000 0.000 0.291 157 T C -0.547 174.122 174.700 -0.050 0.000 0.990 157 T CA -0.436 61.644 62.100 -0.034 0.000 0.976 157 T CB 0.543 69.424 68.868 0.023 0.000 0.970 157 T HN 0.372 nan 8.240 nan 0.000 0.438 158 I N 3.085 123.636 120.570 -0.032 0.000 2.412 158 I HA 0.398 4.568 4.170 0.000 0.000 0.296 158 I C 0.505 176.622 176.117 -0.000 0.000 0.987 158 I CA -0.765 60.517 61.300 -0.030 0.000 1.180 158 I CB 1.336 39.313 38.000 -0.037 0.000 1.340 158 I HN 0.695 nan 8.210 nan 0.000 0.455 159 N N 4.171 122.876 118.700 0.007 0.000 2.708 159 N HA -0.202 4.538 4.740 0.000 0.000 0.255 159 N C -1.400 174.126 175.510 0.028 0.000 1.046 159 N CA 0.277 53.341 53.050 0.024 0.000 0.715 159 N CB -0.693 37.807 38.487 0.022 0.000 0.895 159 N HN 0.504 nan 8.380 nan 0.000 0.545 160 L N 0.343 121.596 121.223 0.050 0.000 2.325 160 L HA 0.754 5.094 4.340 0.000 0.000 0.279 160 L C -0.206 176.727 176.870 0.105 0.000 1.054 160 L CA 0.029 54.903 54.840 0.056 0.000 0.804 160 L CB 1.771 43.889 42.059 0.099 0.000 1.200 160 L HN 0.206 nan 8.230 nan 0.000 0.436 161 T N 6.445 121.029 114.554 0.049 0.000 2.881 161 T HA 0.591 4.941 4.350 0.000 0.000 0.291 161 T C -0.538 174.145 174.700 -0.029 0.000 0.990 161 T CA -0.116 62.016 62.100 0.053 0.000 0.976 161 T CB 0.661 69.537 68.868 0.013 0.000 0.970 161 T HN 0.465 nan 8.240 nan 0.000 0.438 162 I N 4.637 125.185 120.570 -0.036 0.000 2.418 162 I HA 0.588 4.758 4.170 0.000 0.000 0.287 162 I C -0.002 175.988 176.117 -0.212 0.000 1.008 162 I CA -0.900 60.248 61.300 -0.253 0.000 1.104 162 I CB 1.554 39.211 38.000 -0.573 0.000 1.264 162 I HN 0.557 nan 8.210 nan 0.000 0.438 163 R N 3.898 124.295 120.500 -0.172 0.000 2.774 163 R HA 0.478 4.818 4.340 0.000 0.000 0.272 163 R C -0.958 175.294 176.300 -0.080 0.000 1.000 163 R CA -0.753 55.278 56.100 -0.115 0.000 0.906 163 R CB 1.344 31.604 30.300 -0.067 0.000 1.227 163 R HN 0.481 nan 8.270 nan 0.000 0.468 164 D N 0.110 120.481 120.400 -0.047 0.000 2.737 164 D HA -0.165 4.475 4.640 0.000 0.000 0.233 164 D C -0.823 175.499 176.300 0.036 0.000 1.155 164 D CA 1.422 55.424 54.000 0.003 0.000 0.667 164 D CB -0.881 39.924 40.800 0.009 0.000 1.060 164 D HN 0.535 nan 8.370 nan 0.000 0.427 165 S N -1.040 114.678 115.700 0.029 0.000 2.718 165 S HA 0.764 5.234 4.470 0.000 0.000 0.300 165 S C 0.157 174.935 174.600 0.295 0.000 1.117 165 S CA -0.723 57.547 58.200 0.117 0.000 1.002 165 S CB 3.032 66.199 63.200 -0.055 0.000 1.092 165 S HN 0.049 nan 8.310 nan 0.000 0.542 166 V N 0.766 120.913 119.914 0.388 0.000 2.808 166 V HA 0.811 4.932 4.120 0.000 0.000 0.308 166 V C -0.775 175.511 176.094 0.319 0.000 1.099 166 V CA -0.762 61.791 62.300 0.421 0.000 0.920 166 V CB 1.555 33.596 31.823 0.364 0.000 1.014 166 V HN 0.979 nan 8.190 nan 0.000 0.425 167 A N 3.551 126.481 122.820 0.183 0.000 2.357 167 A HA 0.939 5.259 4.320 0.000 0.000 0.295 167 A C -0.875 176.564 177.584 -0.240 0.000 1.121 167 A CA -0.410 51.521 52.037 -0.177 0.000 0.742 167 A CB 0.767 19.456 19.000 -0.519 0.000 1.181 167 A HN 1.470 nan 8.150 nan 0.000 0.454 168 H N -0.737 118.087 119.070 -0.410 0.000 3.016 168 H HA 0.656 5.212 4.556 0.000 0.000 0.362 168 H C -0.670 174.429 175.328 -0.382 0.000 1.233 168 H CA -0.565 55.104 56.048 -0.631 0.000 1.124 168 H CB 0.982 29.942 29.762 -1.337 0.000 1.850 168 H HN 0.459 nan 8.280 nan 0.000 0.549 169 D N 0.907 121.188 120.400 -0.198 0.000 2.723 169 D HA -0.187 4.453 4.640 0.000 0.000 0.236 169 D C -0.772 175.426 176.300 -0.169 0.000 1.138 169 D CA 0.678 54.610 54.000 -0.113 0.000 0.676 169 D CB -0.857 39.944 40.800 0.001 0.000 1.069 169 D HN 0.622 nan 8.370 nan 0.000 0.430 170 N N -0.688 117.901 118.700 -0.185 0.000 2.443 170 N HA 0.384 5.124 4.740 0.000 0.000 0.293 170 N C 1.469 176.890 175.510 -0.148 0.000 1.159 170 N CA -0.005 52.938 53.050 -0.178 0.000 0.904 170 N CB 1.357 39.724 38.487 -0.200 0.000 1.214 170 N HN 0.107 nan 8.380 nan 0.000 0.513 171 G N 0.074 108.779 108.800 -0.158 0.000 2.443 171 G HA2 -0.006 3.954 3.960 0.000 0.000 0.219 171 G HA3 -0.006 3.954 3.960 0.000 0.000 0.219 171 G C 0.989 175.771 174.900 -0.196 0.000 1.131 171 G CA 0.863 45.867 45.100 -0.160 0.000 0.775 171 G HN 0.378 nan 8.290 nan 0.000 0.547 172 L N -1.004 120.068 121.223 -0.251 0.000 2.692 172 L HA 0.409 4.749 4.340 0.000 0.000 0.213 172 L C -0.382 176.413 176.870 -0.125 0.000 1.546 172 L CA -0.748 53.920 54.840 -0.286 0.000 2.855 172 L CB 0.014 41.668 42.059 -0.675 0.000 2.652 172 L HN -0.118 nan 8.230 nan 0.000 0.901 173 D N 0.262 120.684 120.400 0.038 0.000 2.193 173 D HA 0.234 4.874 4.640 0.000 0.000 0.249 173 D C 0.625 177.001 176.300 0.127 0.000 1.034 173 D CA -0.003 54.108 54.000 0.186 0.000 0.902 173 D CB 1.847 42.886 40.800 0.400 0.000 1.182 173 D HN 0.487 nan 8.370 nan 0.000 0.436 174 G N 0.927 109.752 108.800 0.041 0.000 2.453 174 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 174 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 174 G C 0.072 174.867 174.900 -0.175 0.000 1.201 174 G CA 0.666 45.705 45.100 -0.102 0.000 0.784 174 G HN 0.376 nan 8.290 nan 0.000 0.545 175 F N -0.802 119.090 119.950 -0.097 0.000 2.540 175 F HA 0.631 5.158 4.527 0.000 0.000 0.317 175 F C -0.366 175.595 175.800 0.267 0.000 1.104 175 F CA -1.034 57.008 58.000 0.071 0.000 0.913 175 F CB 2.594 41.523 39.000 -0.118 0.000 1.170 175 F HN -0.148 nan 8.300 nan 0.000 0.450 176 V N 1.993 122.190 119.914 0.472 0.000 2.628 176 V HA 0.823 4.943 4.120 0.000 0.000 0.306 176 V C -0.471 175.828 176.094 0.341 0.000 1.045 176 V CA -0.998 61.493 62.300 0.318 0.000 0.905 176 V CB 1.828 33.689 31.823 0.063 0.000 0.997 176 V HN 0.868 nan 8.190 nan 0.000 0.436 177 A N 2.376 125.266 122.820 0.117 0.000 2.842 177 A HA 0.430 4.750 4.320 0.000 0.000 0.339 177 A C -0.329 177.114 177.584 -0.234 0.000 1.177 177 A CA -0.377 51.556 52.037 -0.174 0.000 0.797 177 A CB 0.025 18.637 19.000 -0.647 0.000 1.094 177 A HN 0.803 nan 8.150 nan 0.000 0.474 178 D N 1.801 122.093 120.400 -0.179 0.000 2.380 178 D HA 0.204 4.844 4.640 0.000 0.000 0.230 178 D C -0.500 175.688 176.300 -0.187 0.000 1.154 178 D CA -0.132 53.712 54.000 -0.260 0.000 0.859 178 D CB 0.223 40.720 40.800 -0.505 0.000 1.045 178 D HN 0.515 nan 8.370 nan 0.000 0.495 179 Y N 3.082 123.204 120.300 -0.297 0.000 2.988 179 Y HA -0.264 4.286 4.550 0.000 0.000 0.193 179 Y C -1.042 174.698 175.900 -0.267 0.000 1.388 179 Y CA 0.124 58.079 58.100 -0.241 0.000 0.904 179 Y CB -1.360 36.996 38.460 -0.173 0.000 1.297 179 Y HN 0.461 nan 8.280 nan 0.000 0.432 180 L N 1.779 122.915 121.223 -0.144 0.000 2.360 180 L HA 0.745 5.085 4.340 0.000 0.000 0.271 180 L C 0.205 176.929 176.870 -0.243 0.000 1.057 180 L CA -1.170 53.531 54.840 -0.231 0.000 0.803 180 L CB 1.578 43.349 42.059 -0.481 0.000 1.207 180 L HN -0.037 nan 8.230 nan 0.000 0.445 181 V N 0.135 119.934 119.914 -0.190 0.000 2.709 181 V HA 0.250 4.370 4.120 0.000 0.000 0.308 181 V C -0.623 175.409 176.094 -0.103 0.000 1.062 181 V CA -0.777 61.368 62.300 -0.258 0.000 0.901 181 V CB 1.841 33.509 31.823 -0.258 0.000 1.003 181 V HN 0.836 nan 8.190 nan 0.000 0.425 182 D N 2.023 122.388 120.400 -0.059 0.000 2.697 182 D HA -0.146 4.494 4.640 0.000 0.000 0.235 182 D C 0.339 176.670 176.300 0.052 0.000 1.167 182 D CA 1.194 55.202 54.000 0.014 0.000 0.656 182 D CB -0.490 40.314 40.800 0.007 0.000 1.025 182 D HN 0.575 nan 8.370 nan 0.000 0.419 183 S N -1.140 114.640 115.700 0.133 0.000 2.751 183 S HA 0.812 5.282 4.470 0.000 0.000 0.310 183 S C -0.020 174.713 174.600 0.221 0.000 1.128 183 S CA -0.743 57.577 58.200 0.200 0.000 0.931 183 S CB 3.212 66.541 63.200 0.215 0.000 1.177 183 S HN 0.042 nan 8.310 nan 0.000 0.530 184 V N 1.747 121.786 119.914 0.209 0.000 2.851 184 V HA 0.521 4.641 4.120 0.000 0.000 0.307 184 V C -1.874 174.393 176.094 0.287 0.000 1.129 184 V CA -0.593 61.734 62.300 0.045 0.000 0.932 184 V CB 1.750 33.573 31.823 0.001 0.000 1.024 184 V HN 0.758 nan 8.190 nan 0.000 0.426 185 F N 2.985 122.780 119.950 -0.259 0.000 2.427 185 F HA 0.659 5.186 4.527 0.000 0.000 0.348 185 F C 0.132 175.785 175.800 -0.245 0.000 1.125 185 F CA -1.168 56.719 58.000 -0.188 0.000 0.989 185 F CB 1.697 40.595 39.000 -0.169 0.000 1.165 185 F HN 0.607 nan 8.300 nan 0.000 0.442 186 E N 3.526 123.698 120.200 -0.047 0.000 2.275 186 E HA 0.328 4.678 4.350 0.000 0.000 0.270 186 E C -0.476 176.070 176.600 -0.089 0.000 0.882 186 E CA -0.471 55.879 56.400 -0.082 0.000 0.758 186 E CB 0.856 30.518 29.700 -0.063 0.000 1.195 186 E HN 0.559 nan 8.360 nan 0.000 0.419 187 N N 2.639 121.291 118.700 -0.081 0.000 2.735 187 N HA -0.164 4.576 4.740 0.000 0.000 0.248 187 N C -1.232 174.257 175.510 -0.035 0.000 1.083 187 N CA 0.804 53.826 53.050 -0.048 0.000 0.703 187 N CB -1.311 37.160 38.487 -0.027 0.000 1.005 187 N HN 0.568 nan 8.380 nan 0.000 0.550 188 N N -0.026 118.630 118.700 -0.073 0.000 2.472 188 N HA 0.576 5.316 4.740 0.000 0.000 0.289 188 N C -0.062 175.518 175.510 0.116 0.000 1.156 188 N CA -0.308 52.709 53.050 -0.056 0.000 0.940 188 N CB 2.038 40.275 38.487 -0.417 0.000 1.200 188 N HN -0.121 nan 8.380 nan 0.000 0.511 189 V N 0.298 120.351 119.914 0.232 0.000 2.588 189 V HA 0.715 4.835 4.120 0.000 0.000 0.304 189 V C -0.576 175.749 176.094 0.385 0.000 1.042 189 V CA -0.902 61.592 62.300 0.324 0.000 0.877 189 V CB 1.511 33.535 31.823 0.336 0.000 0.996 189 V HN 0.816 nan 8.190 nan 0.000 0.425 190 A N 5.237 128.224 122.820 0.278 0.000 2.332 190 A HA 0.912 5.232 4.320 0.000 0.000 0.300 190 A C -1.172 176.383 177.584 -0.048 0.000 1.153 190 A CA -0.486 51.620 52.037 0.115 0.000 0.764 190 A CB 0.899 19.833 19.000 -0.110 0.000 1.174 190 A HN 1.273 nan 8.150 nan 0.000 0.467 191 Y N -0.980 119.174 120.300 -0.243 0.000 2.588 191 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 191 Y C 0.476 176.266 175.900 -0.183 0.000 1.065 191 Y CA -0.773 57.036 58.100 -0.484 0.000 1.038 191 Y CB 1.332 39.044 38.460 -1.247 0.000 1.297 191 Y HN 2.045 nan 8.280 nan 0.000 0.467 192 A N 1.384 124.191 122.820 -0.021 0.000 2.816 192 A HA -0.249 4.071 4.320 0.000 0.000 0.270 192 A C -0.679 176.866 177.584 -0.065 0.000 1.413 192 A CA 1.035 53.079 52.037 0.012 0.000 0.866 192 A CB -2.634 16.424 19.000 0.095 0.000 1.032 192 A HN 0.755 nan 8.150 nan 0.000 0.642 193 N N 0.355 119.003 118.700 -0.086 0.000 2.524 193 N HA 0.272 5.012 4.740 0.000 0.000 0.283 193 N C 0.262 175.736 175.510 -0.060 0.000 1.142 193 N CA -0.205 52.791 53.050 -0.090 0.000 0.984 193 N CB 0.739 39.173 38.487 -0.088 0.000 1.155 193 N HN 0.258 nan 8.380 nan 0.000 0.467 194 D N 0.720 121.073 120.400 -0.078 0.000 2.264 194 D HA -0.076 4.564 4.640 0.000 0.000 0.208 194 D C 1.286 177.529 176.300 -0.095 0.000 0.966 194 D CA 1.283 55.239 54.000 -0.074 0.000 0.864 194 D CB 0.774 41.523 40.800 -0.086 0.000 0.933 194 D HN 0.518 nan 8.370 nan 0.000 0.499 195 R N -1.085 119.339 120.500 -0.127 0.000 2.520 195 R HA 0.136 4.476 4.340 0.000 0.000 0.108 195 R C -0.030 176.173 176.300 -0.162 0.000 1.329 195 R CA -0.474 55.483 56.100 -0.238 0.000 1.130 195 R CB 0.494 30.579 30.300 -0.358 0.000 0.965 195 R HN 0.007 nan 8.270 nan 0.000 0.405 196 H N -0.622 118.496 119.070 0.080 0.000 2.505 196 H HA 0.191 4.747 4.556 0.000 0.000 0.351 196 H C 0.768 176.161 175.328 0.109 0.000 1.151 196 H CA 0.270 56.386 56.048 0.114 0.000 1.339 196 H CB 1.493 31.346 29.762 0.153 0.000 1.483 196 H HN 0.837 nan 8.280 nan 0.000 0.558 197 G N 1.668 110.637 108.800 0.282 0.000 2.434 197 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 197 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 197 G C -0.172 174.753 174.900 0.041 0.000 1.202 197 G CA 0.508 45.709 45.100 0.167 0.000 0.788 197 G HN 0.364 nan 8.290 nan 0.000 0.539 198 F N -0.372 119.772 119.950 0.323 0.000 2.540 198 F HA 0.522 5.049 4.527 0.000 0.000 0.317 198 F C -0.495 175.449 175.800 0.240 0.000 1.104 198 F CA -1.344 56.861 58.000 0.342 0.000 0.913 198 F CB 2.194 41.365 39.000 0.285 0.000 1.170 198 F HN -0.043 nan 8.300 nan 0.000 0.450 199 N N 2.385 121.329 118.700 0.407 0.000 2.576 199 N HA 0.393 5.133 4.740 0.000 0.000 0.269 199 N C -1.858 173.746 175.510 0.156 0.000 1.058 199 N CA -0.261 52.926 53.050 0.229 0.000 0.860 199 N CB 1.351 40.017 38.487 0.298 0.000 1.249 199 N HN 0.297 nan 8.380 nan 0.000 0.525 200 V N 3.288 123.245 119.914 0.071 0.000 2.383 200 V HA 0.609 4.729 4.120 0.000 0.000 0.275 200 V C 0.214 176.257 176.094 -0.085 0.000 1.036 200 V CA -0.487 61.793 62.300 -0.035 0.000 0.889 200 V CB 0.890 32.701 31.823 -0.020 0.000 0.985 200 V HN 0.435 nan 8.190 nan 0.000 0.459 201 V N 3.689 123.528 119.914 -0.126 0.000 3.226 201 V HA 0.581 4.701 4.120 0.000 0.000 0.304 201 V C -0.101 175.891 176.094 -0.171 0.000 1.336 201 V CA -0.009 62.215 62.300 -0.127 0.000 1.066 201 V CB 2.597 34.379 31.823 -0.069 0.000 1.087 201 V HN 0.958 nan 8.190 nan 0.000 0.451 202 T N 2.395 116.851 114.554 -0.162 0.000 3.655 202 T HA -0.148 4.202 4.350 0.000 0.000 0.396 202 T C 0.593 175.081 174.700 -0.353 0.000 0.764 202 T CA 1.151 63.140 62.100 -0.186 0.000 2.058 202 T CB -1.978 66.814 68.868 -0.127 0.000 1.737 202 T HN 1.927 nan 8.240 nan 0.000 0.746 203 S N -2.363 113.118 115.700 -0.364 0.000 3.127 203 S HA -0.226 4.244 4.470 0.000 0.000 0.281 203 S C 0.825 175.164 174.600 -0.436 0.000 1.293 203 S CA 1.308 59.212 58.200 -0.493 0.000 1.156 203 S CB -1.743 60.929 63.200 -0.880 0.000 1.389 203 S HN 1.066 nan 8.310 nan 0.000 0.672 204 T N 2.729 117.078 114.554 -0.341 0.000 2.905 204 T HA 0.307 4.657 4.350 0.000 0.000 0.299 204 T C 0.058 174.685 174.700 -0.121 0.000 1.024 204 T CA 1.019 62.946 62.100 -0.288 0.000 1.151 204 T CB -0.075 68.549 68.868 -0.408 0.000 0.987 204 T HN 0.808 nan 8.240 nan 0.000 0.535 205 H N -0.684 118.313 119.070 -0.123 0.000 3.037 205 H HA 0.493 5.049 4.556 0.000 0.000 0.355 205 H C -0.821 174.523 175.328 0.027 0.000 1.263 205 H CA -1.159 54.863 56.048 -0.044 0.000 1.129 205 H CB 0.779 30.505 29.762 -0.059 0.000 1.861 205 H HN 0.453 nan 8.280 nan 0.000 0.546 206 D N 0.308 120.806 120.400 0.164 0.000 2.746 206 D HA -0.218 4.422 4.640 0.000 0.000 0.241 206 D C -1.223 175.146 176.300 0.115 0.000 1.140 206 D CA 0.973 55.041 54.000 0.114 0.000 0.707 206 D CB -0.909 39.966 40.800 0.125 0.000 1.034 206 D HN 0.324 nan 8.370 nan 0.000 0.423 207 F N 0.516 120.412 119.950 -0.091 0.000 2.520 207 F HA 0.508 5.035 4.527 0.000 0.000 0.322 207 F C -0.795 174.931 175.800 -0.123 0.000 1.103 207 F CA -0.928 56.987 58.000 -0.141 0.000 0.926 207 F CB 1.703 40.583 39.000 -0.199 0.000 1.154 207 F HN -0.185 nan 8.300 nan 0.000 0.453 208 V N 7.210 126.791 119.914 -0.554 0.000 2.487 208 V HA 0.422 4.542 4.120 0.000 0.000 0.298 208 V C -0.396 175.259 176.094 -0.732 0.000 1.028 208 V CA -0.643 61.357 62.300 -0.501 0.000 0.860 208 V CB 1.705 33.382 31.823 -0.242 0.000 0.991 208 V HN 0.735 nan 8.190 nan 0.000 0.427 209 M N 4.113 123.360 119.600 -0.587 0.000 2.027 209 M HA 0.388 4.868 4.480 0.000 0.000 0.329 209 M C -0.466 175.681 176.300 -0.254 0.000 0.971 209 M CA -0.123 54.896 55.300 -0.468 0.000 0.933 209 M CB 1.394 33.712 32.600 -0.469 0.000 1.392 209 M HN 0.522 nan 8.290 nan 0.000 0.394 210 T N 1.758 116.196 114.554 -0.193 0.000 2.767 210 T HA 0.210 4.561 4.350 0.000 0.000 0.284 210 T C 0.530 175.168 174.700 -0.103 0.000 0.973 210 T CA -0.362 61.664 62.100 -0.123 0.000 0.996 210 T CB 0.613 69.421 68.868 -0.100 0.000 0.927 210 T HN 0.805 nan 8.240 nan 0.000 0.456 211 N N 3.493 122.147 118.700 -0.076 0.000 2.714 211 N HA -0.198 4.542 4.740 0.000 0.000 0.252 211 N C -0.661 174.787 175.510 -0.102 0.000 1.014 211 N CA 0.389 53.397 53.050 -0.070 0.000 0.735 211 N CB -1.101 37.356 38.487 -0.050 0.000 0.924 211 N HN 0.556 nan 8.380 nan 0.000 0.540 212 N N -0.515 118.090 118.700 -0.157 0.000 2.508 212 N HA 0.443 5.183 4.740 0.000 0.000 0.285 212 N C -0.531 174.819 175.510 -0.266 0.000 1.144 212 N CA -0.282 52.629 53.050 -0.231 0.000 0.978 212 N CB 1.606 39.770 38.487 -0.539 0.000 1.180 212 N HN 0.001 nan 8.380 nan 0.000 0.484 213 V N 0.497 120.365 119.914 -0.077 0.000 2.604 213 V HA 0.745 4.865 4.120 0.000 0.000 0.305 213 V C -0.428 175.791 176.094 0.208 0.000 1.043 213 V CA -0.839 61.439 62.300 -0.037 0.000 0.888 213 V CB 1.501 33.411 31.823 0.145 0.000 0.995 213 V HN 0.815 nan 8.190 nan 0.000 0.429 214 A N 4.923 127.812 122.820 0.116 0.000 2.381 214 A HA 0.950 5.270 4.320 0.000 0.000 0.299 214 A C -1.331 176.244 177.584 -0.015 0.000 1.049 214 A CA -0.514 51.656 52.037 0.222 0.000 0.715 214 A CB 1.360 20.677 19.000 0.528 0.000 1.222 214 A HN 1.368 nan 8.150 nan 0.000 0.428 215 Y N -1.081 119.121 120.300 -0.163 0.000 2.609 215 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 215 Y C 0.682 176.525 175.900 -0.096 0.000 1.129 215 Y CA -0.949 56.901 58.100 -0.416 0.000 1.040 215 Y CB 0.835 38.621 38.460 -1.124 0.000 1.310 215 Y HN 1.970 nan 8.280 nan 0.000 0.460 216 G N 1.839 110.722 108.800 0.138 0.000 2.258 216 G HA2 -0.286 3.674 3.960 0.000 0.000 0.274 216 G HA3 -0.286 3.674 3.960 0.000 0.000 0.274 216 G C -0.621 174.324 174.900 0.075 0.000 1.021 216 G CA 0.348 45.541 45.100 0.155 0.000 0.798 216 G HN 0.790 nan 8.290 nan 0.000 0.507 217 N N -0.420 118.312 118.700 0.052 0.000 2.508 217 N HA 0.435 5.175 4.740 0.000 0.000 0.285 217 N C 1.478 177.019 175.510 0.052 0.000 1.144 217 N CA 0.249 53.326 53.050 0.044 0.000 0.978 217 N CB 1.247 39.775 38.487 0.069 0.000 1.180 217 N HN 0.166 nan 8.380 nan 0.000 0.484 218 G N -0.279 108.534 108.800 0.022 0.000 2.598 218 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 218 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 218 G C 0.982 175.894 174.900 0.021 0.000 1.131 218 G CA 0.608 45.715 45.100 0.012 0.000 0.785 218 G HN 0.469 nan 8.290 nan 0.000 0.539 219 S N -1.549 114.180 115.700 0.048 0.000 4.107 219 S HA 0.543 5.013 4.470 0.000 0.000 0.196 219 S C 0.301 175.031 174.600 0.216 0.000 1.125 219 S CA -0.251 58.016 58.200 0.112 0.000 1.614 219 S CB 0.492 63.693 63.200 0.003 0.000 1.234 219 S HN 0.148 nan 8.310 nan 0.000 0.799 220 S N 0.683 116.625 115.700 0.403 0.000 2.617 220 S HA 0.513 4.983 4.470 0.000 0.000 0.283 220 S C 1.172 175.926 174.600 0.257 0.000 1.189 220 S CA -0.206 58.148 58.200 0.257 0.000 1.036 220 S CB 1.240 64.523 63.200 0.139 0.000 1.014 220 S HN 0.736 nan 8.310 nan 0.000 0.522 221 G N 0.635 109.560 108.800 0.208 0.000 2.414 221 G HA2 0.040 4.000 3.960 0.000 0.000 0.215 221 G HA3 0.040 4.000 3.960 0.000 0.000 0.215 221 G C 0.036 175.148 174.900 0.355 0.000 1.188 221 G CA 0.887 46.162 45.100 0.291 0.000 0.783 221 G HN 0.464 nan 8.290 nan 0.000 0.537 222 L N 0.084 121.404 121.223 0.162 0.000 2.436 222 L HA 0.746 5.086 4.340 0.000 0.000 0.268 222 L C -1.232 175.603 176.870 -0.059 0.000 0.974 222 L CA -1.310 53.574 54.840 0.074 0.000 0.826 222 L CB 2.376 44.304 42.059 -0.218 0.000 1.291 222 L HN -0.070 nan 8.230 nan 0.000 0.406 223 V N 5.249 125.127 119.914 -0.060 0.000 2.709 223 V HA 0.659 4.779 4.120 0.000 0.000 0.308 223 V C -0.845 175.192 176.094 -0.095 0.000 1.062 223 V CA -0.650 61.557 62.300 -0.154 0.000 0.901 223 V CB 2.282 33.874 31.823 -0.386 0.000 1.003 223 V HN 0.530 nan 8.190 nan 0.000 0.425 224 V N 5.808 125.661 119.914 -0.103 0.000 2.407 224 V HA 0.619 4.739 4.120 0.000 0.000 0.291 224 V C -0.344 175.675 176.094 -0.126 0.000 1.018 224 V CA -0.377 61.869 62.300 -0.091 0.000 0.842 224 V CB 1.421 33.199 31.823 -0.076 0.000 0.996 224 V HN 1.030 nan 8.190 nan 0.000 0.426 225 Q N 3.933 123.649 119.800 -0.140 0.000 2.462 225 Q HA 0.572 4.912 4.340 0.000 0.000 0.285 225 Q C 0.503 176.384 176.000 -0.199 0.000 1.035 225 Q CA -0.957 54.731 55.803 -0.191 0.000 0.799 225 Q CB 2.311 30.938 28.738 -0.186 0.000 1.452 225 Q HN 0.371 nan 8.270 nan 0.000 0.404 226 R N 0.721 121.061 120.500 -0.266 0.000 2.081 226 R HA 0.081 4.421 4.340 0.000 0.000 0.235 226 R C 0.408 176.603 176.300 -0.176 0.000 1.131 226 R CA 2.072 58.029 56.100 -0.238 0.000 0.960 226 R CB -0.493 29.619 30.300 -0.313 0.000 0.856 226 R HN 0.977 nan 8.270 nan 0.000 0.436 227 G N -1.243 107.451 108.800 -0.176 0.000 2.498 227 G HA2 -0.203 3.757 3.960 0.000 0.000 0.651 227 G HA3 -0.203 3.757 3.960 0.000 0.000 0.651 227 G C 0.194 175.038 174.900 -0.093 0.000 1.284 227 G CA -0.234 44.807 45.100 -0.099 0.000 0.950 227 G HN 0.158 nan 8.290 nan 0.000 0.511 228 L N 0.373 121.577 121.223 -0.033 0.000 2.291 228 L HA 0.160 4.500 4.340 0.000 0.000 0.214 228 L C 1.514 178.380 176.870 -0.006 0.000 1.120 228 L CA 1.098 55.931 54.840 -0.013 0.000 0.799 228 L CB -0.332 41.740 42.059 0.021 0.000 0.925 228 L HN 0.537 nan 8.230 nan 0.000 0.446 229 E N 0.006 120.202 120.200 -0.007 0.000 2.248 229 E HA 0.068 4.418 4.350 0.000 0.000 0.272 229 E C -0.598 176.001 176.600 -0.001 0.000 1.008 229 E CA -0.575 55.829 56.400 0.007 0.000 0.856 229 E CB 1.123 30.835 29.700 0.019 0.000 1.120 229 E HN -0.102 nan 8.360 nan 0.000 0.397 230 D N 2.675 123.087 120.400 0.020 0.000 2.545 230 D HA 0.121 4.761 4.640 0.000 0.000 0.227 230 D C -1.107 175.203 176.300 0.018 0.000 1.150 230 D CA 0.236 54.255 54.000 0.031 0.000 1.046 230 D CB -0.466 40.360 40.800 0.043 0.000 1.098 230 D HN 0.239 nan 8.370 nan 0.000 0.502 231 L N 1.079 122.299 121.223 -0.004 0.000 2.279 231 L HA 0.684 5.024 4.340 0.000 0.000 0.262 231 L C 0.492 177.335 176.870 -0.045 0.000 1.019 231 L CA -1.799 53.028 54.840 -0.022 0.000 0.823 231 L CB 1.468 43.505 42.059 -0.037 0.000 1.358 231 L HN 0.131 nan 8.230 nan 0.000 0.432 232 A N 1.538 124.319 122.820 -0.065 0.000 2.567 232 A HA 0.259 4.579 4.320 0.000 0.000 0.240 232 A C -0.080 177.430 177.584 -0.124 0.000 1.053 232 A CA -0.052 51.933 52.037 -0.087 0.000 0.755 232 A CB -0.440 18.492 19.000 -0.114 0.000 0.978 232 A HN 0.543 nan 8.150 nan 0.000 0.507 233 L N 3.475 124.641 121.223 -0.094 0.000 2.439 233 L HA 0.252 4.592 4.340 0.000 0.000 0.269 233 L C -2.055 174.737 176.870 -0.131 0.000 1.179 233 L CA -1.739 53.033 54.840 -0.115 0.000 0.828 233 L CB 0.082 42.094 42.059 -0.079 0.000 1.106 233 L HN 0.432 nan 8.230 nan 0.000 0.467 234 P HA 0.120 nan 4.420 nan 0.000 0.271 234 P C -0.808 176.450 177.300 -0.070 0.000 1.216 234 P CA -0.089 62.941 63.100 -0.116 0.000 0.776 234 P CB 1.128 32.751 31.700 -0.128 0.000 0.881 235 S N 1.297 116.983 115.700 -0.023 0.000 2.615 235 S HA 0.465 4.935 4.470 0.000 0.000 0.269 235 S C -0.597 174.023 174.600 0.033 0.000 1.161 235 S CA -0.860 57.333 58.200 -0.012 0.000 0.817 235 S CB 0.896 64.073 63.200 -0.038 0.000 1.131 235 S HN 0.466 nan 8.310 nan 0.000 0.467 236 N N 0.089 118.801 118.700 0.019 0.000 2.681 236 N HA -0.119 4.621 4.740 0.000 0.000 0.259 236 N C -1.291 174.247 175.510 0.047 0.000 1.066 236 N CA 0.931 54.001 53.050 0.033 0.000 0.717 236 N CB -1.170 37.351 38.487 0.058 0.000 0.885 236 N HN 0.707 nan 8.380 nan 0.000 0.547 237 I N 1.167 121.750 120.570 0.023 0.000 2.545 237 I HA 0.342 4.512 4.170 0.000 0.000 0.292 237 I C -0.144 175.949 176.117 -0.039 0.000 1.040 237 I CA -0.938 60.373 61.300 0.017 0.000 1.068 237 I CB 1.998 40.027 38.000 0.049 0.000 1.251 237 I HN -0.001 nan 8.210 nan 0.000 0.424 238 L N 7.910 129.081 121.223 -0.087 0.000 2.298 238 L HA 0.583 4.923 4.340 0.000 0.000 0.284 238 L C -0.962 175.819 176.870 -0.149 0.000 1.013 238 L CA -0.007 54.773 54.840 -0.099 0.000 0.824 238 L CB 1.042 43.047 42.059 -0.090 0.000 1.221 238 L HN 0.414 nan 8.230 nan 0.000 0.418 239 I N 4.676 125.175 120.570 -0.120 0.000 2.337 239 I HA 0.284 4.454 4.170 0.000 0.000 0.285 239 I C -0.744 175.332 176.117 -0.068 0.000 1.041 239 I CA -0.312 60.911 61.300 -0.128 0.000 1.199 239 I CB 0.996 38.905 38.000 -0.151 0.000 1.370 239 I HN 0.554 nan 8.210 nan 0.000 0.470 240 D N 5.819 126.179 120.400 -0.067 0.000 2.414 240 D HA 0.571 5.211 4.640 0.000 0.000 0.232 240 D C 0.453 176.747 176.300 -0.009 0.000 1.070 240 D CA 0.569 54.548 54.000 -0.035 0.000 0.839 240 D CB 1.164 41.931 40.800 -0.055 0.000 1.079 240 D HN 0.748 nan 8.370 nan 0.000 0.521 241 G N 2.366 111.182 108.800 0.027 0.000 2.642 241 G HA2 0.366 4.326 3.960 0.000 0.000 0.231 241 G HA3 0.366 4.326 3.960 0.000 0.000 0.231 241 G C 0.529 175.460 174.900 0.052 0.000 1.338 241 G CA -0.230 44.889 45.100 0.032 0.000 0.883 241 G HN 1.645 nan 8.290 nan 0.000 0.570 242 G N -2.053 106.734 108.800 -0.021 0.000 2.728 242 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 242 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 242 G C 0.032 174.787 174.900 -0.241 0.000 1.342 242 G CA 0.927 45.937 45.100 -0.151 0.000 0.866 242 G HN 2.947 nan 8.290 nan 0.000 0.534 243 A N -0.748 121.745 122.820 -0.545 0.000 2.455 243 A HA 0.824 5.145 4.320 0.000 0.000 0.300 243 A C -1.342 175.831 177.584 -0.685 0.000 1.040 243 A CA -0.482 51.347 52.037 -0.347 0.000 0.697 243 A CB 1.398 20.426 19.000 0.046 0.000 1.265 243 A HN 1.679 nan 8.150 nan 0.000 0.407 244 Y N 1.879 122.296 120.300 0.195 0.000 2.402 244 Y HA 0.568 5.118 4.550 0.000 0.000 0.325 244 Y C -0.562 175.377 175.900 0.065 0.000 1.009 244 Y CA -0.669 57.494 58.100 0.104 0.000 1.278 244 Y CB 1.080 39.577 38.460 0.062 0.000 1.105 244 Y HN 0.736 nan 8.280 nan 0.000 0.476 245 Y N -1.336 118.938 120.300 -0.044 0.000 2.597 245 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 245 Y C -0.239 175.653 175.900 -0.013 0.000 1.097 245 Y CA -2.360 55.601 58.100 -0.232 0.000 1.037 245 Y CB 1.363 39.325 38.460 -0.831 0.000 1.305 245 Y HN 0.383 nan 8.280 nan 0.000 0.463 246 D N 0.283 120.746 120.400 0.105 0.000 2.772 246 D HA -0.211 4.429 4.640 0.000 0.000 0.233 246 D C -0.977 175.373 176.300 0.084 0.000 1.143 246 D CA 0.974 55.048 54.000 0.124 0.000 0.700 246 D CB -1.031 39.887 40.800 0.197 0.000 1.076 246 D HN 0.697 nan 8.370 nan 0.000 0.430 247 N N -0.495 118.248 118.700 0.073 0.000 2.492 247 N HA 0.465 5.205 4.740 0.000 0.000 0.289 247 N C 1.311 176.874 175.510 0.087 0.000 1.133 247 N CA 0.221 53.322 53.050 0.085 0.000 0.961 247 N CB 1.259 39.808 38.487 0.104 0.000 1.186 247 N HN 0.071 nan 8.380 nan 0.000 0.493 248 A N 1.575 124.445 122.820 0.084 0.000 1.972 248 A HA -0.119 4.201 4.320 0.000 0.000 0.219 248 A C 1.502 179.133 177.584 0.079 0.000 1.169 248 A CA 1.315 53.398 52.037 0.075 0.000 0.635 248 A CB 0.088 19.126 19.000 0.063 0.000 0.810 248 A HN 0.599 nan 8.150 nan 0.000 0.446 249 R N -1.097 119.459 120.500 0.094 0.000 2.618 249 R HA 0.373 4.713 4.340 0.000 0.000 0.108 249 R C -0.522 175.832 176.300 0.090 0.000 1.220 249 R CA -0.641 55.515 56.100 0.094 0.000 1.020 249 R CB -0.312 30.058 30.300 0.115 0.000 0.950 249 R HN 0.242 nan 8.270 nan 0.000 0.397 250 E N 0.041 120.296 120.200 0.091 0.000 2.374 250 E HA 0.146 4.496 4.350 0.000 0.000 0.260 250 E C 0.962 177.611 176.600 0.082 0.000 1.101 250 E CA 0.180 56.624 56.400 0.073 0.000 0.907 250 E CB 0.797 30.530 29.700 0.055 0.000 1.014 250 E HN 0.659 nan 8.360 nan 0.000 0.427 251 G N 0.796 109.641 108.800 0.074 0.000 2.404 251 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 251 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 251 G C -0.075 174.848 174.900 0.038 0.000 1.189 251 G CA 0.296 45.460 45.100 0.106 0.000 0.789 251 G HN 0.303 nan 8.290 nan 0.000 0.533 252 V N 0.685 120.581 119.914 -0.030 0.000 2.577 252 V HA 0.542 4.663 4.120 0.000 0.000 0.303 252 V C -1.238 174.818 176.094 -0.063 0.000 1.042 252 V CA -0.737 61.489 62.300 -0.123 0.000 0.872 252 V CB 1.880 33.573 31.823 -0.217 0.000 0.998 252 V HN 0.266 nan 8.190 nan 0.000 0.423 253 L N 6.657 127.840 121.223 -0.067 0.000 2.333 253 L HA 0.705 5.045 4.340 0.000 0.000 0.280 253 L C -1.090 175.748 176.870 -0.053 0.000 1.004 253 L CA -0.089 54.732 54.840 -0.032 0.000 0.820 253 L CB 1.537 43.586 42.059 -0.016 0.000 1.247 253 L HN 0.581 nan 8.230 nan 0.000 0.416 254 L N 5.515 126.725 121.223 -0.023 0.000 2.345 254 L HA 0.565 4.905 4.340 0.000 0.000 0.274 254 L C -0.567 176.284 176.870 -0.030 0.000 0.999 254 L CA -0.553 54.260 54.840 -0.044 0.000 0.849 254 L CB 1.373 43.411 42.059 -0.036 0.000 1.220 254 L HN 0.613 nan 8.230 nan 0.000 0.422 255 K N 4.975 125.308 120.400 -0.112 0.000 2.426 255 K HA 0.563 4.883 4.320 0.000 0.000 0.254 255 K C -0.120 176.239 176.600 -0.402 0.000 0.936 255 K CA -0.638 55.514 56.287 -0.225 0.000 0.801 255 K CB 1.366 33.709 32.500 -0.262 0.000 1.139 255 K HN 0.558 nan 8.250 nan 0.000 0.424 256 M N 2.078 121.367 119.600 -0.519 0.000 2.573 256 M HA -0.240 4.240 4.480 0.000 0.000 0.184 256 M C -0.532 175.533 176.300 -0.392 0.000 0.953 256 M CA 0.963 55.837 55.300 -0.709 0.000 0.592 256 M CB -1.807 30.129 32.600 -1.106 0.000 1.151 256 M HN 0.876 nan 8.290 nan 0.000 0.850 257 T N -1.091 113.334 114.554 -0.214 0.000 2.671 257 T HA 0.858 5.208 4.350 0.000 0.000 0.300 257 T C -1.124 173.541 174.700 -0.059 0.000 1.238 257 T CA 0.239 62.263 62.100 -0.128 0.000 1.020 257 T CB 2.035 70.830 68.868 -0.122 0.000 1.503 257 T HN 0.817 nan 8.240 nan 0.000 0.497 258 S N 0.589 116.263 115.700 -0.043 0.000 2.587 258 S HA 0.548 5.018 4.470 0.000 0.000 0.269 258 S C -1.150 173.438 174.600 -0.021 0.000 1.154 258 S CA 0.147 58.336 58.200 -0.019 0.000 0.824 258 S CB 1.353 64.549 63.200 -0.007 0.000 1.118 258 S HN 1.017 nan 8.310 nan 0.000 0.462 259 D N 0.013 120.406 120.400 -0.013 0.000 2.716 259 D HA -0.110 4.530 4.640 0.000 0.000 0.239 259 D C -0.711 175.581 176.300 -0.013 0.000 1.125 259 D CA 0.791 54.783 54.000 -0.012 0.000 0.681 259 D CB -1.245 39.547 40.800 -0.014 0.000 1.070 259 D HN 0.593 nan 8.370 nan 0.000 0.432 260 I N 0.434 120.993 120.570 -0.017 0.000 2.412 260 I HA 0.346 4.516 4.170 0.000 0.000 0.296 260 I C 0.856 176.958 176.117 -0.025 0.000 0.987 260 I CA -0.269 61.016 61.300 -0.025 0.000 1.180 260 I CB 1.820 39.799 38.000 -0.035 0.000 1.340 260 I HN -0.124 nan 8.210 nan 0.000 0.455 261 T N 6.832 121.366 114.554 -0.032 0.000 2.809 261 T HA 0.491 4.841 4.350 0.000 0.000 0.284 261 T C -0.592 174.082 174.700 -0.042 0.000 0.992 261 T CA -0.368 61.715 62.100 -0.029 0.000 0.957 261 T CB 1.502 70.355 68.868 -0.025 0.000 0.942 261 T HN 0.342 nan 8.240 nan 0.000 0.439 262 L N 5.523 126.725 121.223 -0.034 0.000 2.316 262 L HA 0.584 4.924 4.340 0.000 0.000 0.280 262 L C -0.432 176.434 176.870 -0.007 0.000 1.006 262 L CA -0.130 54.687 54.840 -0.038 0.000 0.836 262 L CB 0.938 42.966 42.059 -0.052 0.000 1.221 262 L HN 0.740 nan 8.230 nan 0.000 0.418 263 Q N 2.841 122.642 119.800 0.002 0.000 2.456 263 Q HA 0.517 4.857 4.340 0.000 0.000 0.283 263 Q C -0.613 175.408 176.000 0.034 0.000 1.084 263 Q CA -0.919 54.895 55.803 0.017 0.000 0.801 263 Q CB 1.316 30.056 28.738 0.004 0.000 1.434 263 Q HN 0.558 nan 8.270 nan 0.000 0.419 264 N N -1.259 117.464 118.700 0.038 0.000 2.696 264 N HA -0.230 4.510 4.740 0.000 0.000 0.249 264 N C -0.987 174.564 175.510 0.068 0.000 1.090 264 N CA 1.416 54.492 53.050 0.043 0.000 0.716 264 N CB -1.397 37.104 38.487 0.023 0.000 1.020 264 N HN 0.768 nan 8.380 nan 0.000 0.548 265 A N -0.152 122.730 122.820 0.103 0.000 2.294 265 A HA 0.561 4.881 4.320 0.000 0.000 0.330 265 A C -0.167 177.515 177.584 0.164 0.000 1.133 265 A CA -0.477 51.656 52.037 0.160 0.000 0.836 265 A CB 1.250 20.416 19.000 0.276 0.000 1.190 265 A HN 0.088 nan 8.150 nan 0.000 0.492 266 D N 0.903 121.405 120.400 0.169 0.000 2.414 266 D HA 0.535 5.175 4.640 0.000 0.000 0.232 266 D C -1.095 175.333 176.300 0.215 0.000 1.070 266 D CA 0.008 54.137 54.000 0.214 0.000 0.839 266 D CB 0.411 41.330 40.800 0.198 0.000 1.079 266 D HN 0.338 nan 8.370 nan 0.000 0.521 267 I N 4.760 125.442 120.570 0.187 0.000 2.411 267 I HA 0.396 4.566 4.170 0.000 0.000 0.284 267 I C -0.661 175.417 176.117 -0.066 0.000 1.012 267 I CA -0.780 60.580 61.300 0.100 0.000 1.119 267 I CB 1.225 39.310 38.000 0.141 0.000 1.261 267 I HN 0.470 nan 8.210 nan 0.000 0.448 268 H N 2.458 121.467 119.070 -0.101 0.000 3.014 268 H HA 0.634 5.190 4.556 0.000 0.000 0.337 268 H C 0.421 175.746 175.328 -0.006 0.000 1.320 268 H CA -0.524 55.366 56.048 -0.262 0.000 1.128 268 H CB 1.330 30.664 29.762 -0.713 0.000 1.862 268 H HN 0.603 nan 8.280 nan 0.000 0.536 269 G N 0.617 109.500 108.800 0.138 0.000 2.175 269 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 269 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 269 G C -0.324 174.640 174.900 0.108 0.000 0.979 269 G CA 0.300 45.495 45.100 0.159 0.000 0.663 269 G HN 0.867 nan 8.290 nan 0.000 0.533 270 N N 0.317 119.063 118.700 0.077 0.000 2.444 270 N HA 0.330 5.070 4.740 0.000 0.000 0.255 270 N C 1.607 177.161 175.510 0.074 0.000 1.255 270 N CA 0.577 53.673 53.050 0.076 0.000 0.933 270 N CB 0.796 39.326 38.487 0.072 0.000 1.143 270 N HN 0.219 nan 8.380 nan 0.000 0.453 271 G N 0.483 109.327 108.800 0.073 0.000 2.408 271 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 271 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 271 G C 0.825 175.762 174.900 0.060 0.000 1.150 271 G CA 0.672 45.811 45.100 0.066 0.000 0.776 271 G HN 0.475 nan 8.290 nan 0.000 0.542 272 S N -0.533 115.204 115.700 0.062 0.000 3.339 272 S HA 0.490 4.960 4.470 0.000 0.000 0.221 272 S C 0.573 175.206 174.600 0.055 0.000 1.059 272 S CA -0.548 57.686 58.200 0.056 0.000 1.365 272 S CB 0.474 63.707 63.200 0.055 0.000 1.065 272 S HN 0.216 nan 8.310 nan 0.000 0.618 273 S N 0.805 116.535 115.700 0.050 0.000 2.603 273 S HA 0.390 4.860 4.470 0.000 0.000 0.268 273 S C 1.475 176.105 174.600 0.051 0.000 1.317 273 S CA -0.233 57.996 58.200 0.049 0.000 1.012 273 S CB 0.881 64.105 63.200 0.039 0.000 0.926 273 S HN 0.763 nan 8.310 nan 0.000 0.539 274 G N 0.725 109.557 108.800 0.053 0.000 2.394 274 G HA2 0.108 4.068 3.960 0.000 0.000 0.215 274 G HA3 0.108 4.068 3.960 0.000 0.000 0.215 274 G C 0.044 174.970 174.900 0.043 0.000 1.165 274 G CA 0.484 45.616 45.100 0.053 0.000 0.784 274 G HN 0.530 nan 8.290 nan 0.000 0.535 275 V N -0.233 119.703 119.914 0.036 0.000 2.623 275 V HA 0.571 4.691 4.120 0.000 0.000 0.304 275 V C -0.620 175.485 176.094 0.018 0.000 1.054 275 V CA -0.953 61.357 62.300 0.017 0.000 0.882 275 V CB 2.100 33.934 31.823 0.017 0.000 1.002 275 V HN 0.290 nan 8.190 nan 0.000 0.424 276 R N 3.501 124.007 120.500 0.011 0.000 2.473 276 R HA 0.700 5.040 4.340 0.000 0.000 0.303 276 R C -1.810 174.508 176.300 0.030 0.000 1.002 276 R CA -0.369 55.739 56.100 0.012 0.000 0.884 276 R CB 1.914 32.219 30.300 0.008 0.000 1.173 276 R HN 0.547 nan 8.270 nan 0.000 0.464 277 V N 5.463 125.399 119.914 0.037 0.000 2.383 277 V HA 0.268 4.388 4.120 0.000 0.000 0.275 277 V C -0.820 175.359 176.094 0.141 0.000 1.036 277 V CA -0.474 61.868 62.300 0.070 0.000 0.889 277 V CB 1.164 33.021 31.823 0.057 0.000 0.985 277 V HN 0.592 nan 8.190 nan 0.000 0.459 278 Y N 3.787 124.095 120.300 0.013 0.000 2.681 278 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 278 Y C 0.616 176.539 175.900 0.039 0.000 1.029 278 Y CA -0.980 57.153 58.100 0.056 0.000 1.279 278 Y CB 1.007 39.513 38.460 0.078 0.000 1.096 278 Y HN 0.890 nan 8.280 nan 0.000 0.580 279 G N 3.125 112.100 108.800 0.292 0.000 2.417 279 G HA2 0.207 4.168 3.960 0.000 0.000 0.291 279 G HA3 0.207 4.168 3.960 0.000 0.000 0.291 279 G C -0.476 174.455 174.900 0.053 0.000 1.094 279 G CA 0.226 45.423 45.100 0.162 0.000 1.146 279 G HN 1.208 nan 8.290 nan 0.000 0.519 280 A N 0.394 123.263 122.820 0.081 0.000 2.515 280 A HA 0.903 5.223 4.320 0.000 0.000 0.298 280 A C -0.302 177.320 177.584 0.062 0.000 1.059 280 A CA -0.584 51.478 52.037 0.042 0.000 0.698 280 A CB 1.489 20.492 19.000 0.005 0.000 1.289 280 A HN 0.584 nan 8.150 nan 0.000 0.404 281 Q N 0.550 120.378 119.800 0.046 0.000 2.348 281 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 281 Q C -1.208 174.803 176.000 0.020 0.000 1.067 281 Q CA -0.923 54.904 55.803 0.040 0.000 0.839 281 Q CB 1.735 30.495 28.738 0.035 0.000 1.354 281 Q HN 0.727 nan 8.270 nan 0.000 0.447 282 D N -0.036 120.375 120.400 0.018 0.000 2.723 282 D HA -0.138 4.503 4.640 0.000 0.000 0.236 282 D C -0.774 175.531 176.300 0.009 0.000 1.138 282 D CA 0.559 54.565 54.000 0.009 0.000 0.676 282 D CB -1.487 39.311 40.800 -0.003 0.000 1.069 282 D HN 0.145 nan 8.370 nan 0.000 0.430 283 V N 0.652 120.576 119.914 0.016 0.000 2.498 283 V HA 0.152 4.272 4.120 0.000 0.000 0.279 283 V C 0.751 176.853 176.094 0.013 0.000 1.048 283 V CA -0.097 62.209 62.300 0.010 0.000 0.967 283 V CB 1.752 33.583 31.823 0.013 0.000 0.988 283 V HN 0.037 nan 8.190 nan 0.000 0.473 284 Q N 4.876 124.678 119.800 0.005 0.000 2.333 284 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 284 Q C -1.109 174.894 176.000 0.005 0.000 1.007 284 Q CA -0.381 55.427 55.803 0.008 0.000 0.810 284 Q CB 2.537 31.278 28.738 0.005 0.000 1.264 284 Q HN 0.643 nan 8.270 nan 0.000 0.452 285 I N 4.657 125.234 120.570 0.013 0.000 2.388 285 I HA 0.307 4.477 4.170 0.000 0.000 0.281 285 I C -0.898 175.232 176.117 0.020 0.000 1.046 285 I CA -0.294 61.014 61.300 0.014 0.000 1.187 285 I CB 0.609 38.621 38.000 0.020 0.000 1.351 285 I HN 0.356 nan 8.210 nan 0.000 0.472 286 L N 5.288 126.522 121.223 0.018 0.000 2.341 286 L HA 0.486 4.826 4.340 0.000 0.000 0.278 286 L C -0.256 176.629 176.870 0.025 0.000 1.005 286 L CA -0.913 53.939 54.840 0.020 0.000 0.818 286 L CB 1.433 43.500 42.059 0.013 0.000 1.259 286 L HN 0.507 nan 8.230 nan 0.000 0.418 287 D N 1.525 121.941 120.400 0.027 0.000 2.686 287 D HA -0.186 4.454 4.640 0.000 0.000 0.235 287 D C -0.299 176.026 176.300 0.042 0.000 1.160 287 D CA 0.904 54.922 54.000 0.030 0.000 0.645 287 D CB -0.953 39.860 40.800 0.021 0.000 1.039 287 D HN 0.584 nan 8.370 nan 0.000 0.423 288 N N 0.742 119.474 118.700 0.055 0.000 2.443 288 N HA 0.229 4.969 4.740 0.000 0.000 0.293 288 N C 0.211 175.780 175.510 0.099 0.000 1.159 288 N CA -0.507 52.590 53.050 0.080 0.000 0.904 288 N CB 1.122 39.661 38.487 0.086 0.000 1.214 288 N HN -0.027 nan 8.380 nan 0.000 0.513 289 Q N 1.623 121.507 119.800 0.140 0.000 2.430 289 Q HA 0.438 4.778 4.340 0.000 0.000 0.245 289 Q C -0.486 175.700 176.000 0.309 0.000 1.021 289 Q CA -0.119 55.806 55.803 0.205 0.000 0.867 289 Q CB 0.738 29.598 28.738 0.204 0.000 1.210 289 Q HN 0.494 nan 8.270 nan 0.000 0.487 290 I N 4.265 124.986 120.570 0.252 0.000 2.354 290 I HA 0.317 4.487 4.170 0.000 0.000 0.286 290 I C -0.397 175.864 176.117 0.239 0.000 1.007 290 I CA -0.701 60.713 61.300 0.190 0.000 1.167 290 I CB 0.595 38.668 38.000 0.122 0.000 1.320 290 I HN 0.555 nan 8.210 nan 0.000 0.458 291 H N 2.650 121.791 119.070 0.118 0.000 3.046 291 H HA 0.395 4.951 4.556 0.000 0.000 0.361 291 H C -0.853 174.548 175.328 0.123 0.000 1.235 291 H CA -1.054 55.051 56.048 0.095 0.000 1.146 291 H CB 1.297 31.093 29.762 0.058 0.000 1.859 291 H HN 0.465 nan 8.280 nan 0.000 0.548 292 D N 0.951 121.436 120.400 0.142 0.000 2.723 292 D HA -0.196 4.444 4.640 0.000 0.000 0.236 292 D C -0.466 175.876 176.300 0.071 0.000 1.138 292 D CA 0.734 54.795 54.000 0.102 0.000 0.676 292 D CB -0.638 40.242 40.800 0.134 0.000 1.069 292 D HN 0.650 nan 8.370 nan 0.000 0.430 293 N N -0.139 118.598 118.700 0.062 0.000 2.752 293 N HA 0.501 5.241 4.740 0.000 0.000 0.316 293 N C 0.850 176.396 175.510 0.060 0.000 1.343 293 N CA 0.279 53.364 53.050 0.059 0.000 0.875 293 N CB 0.153 38.672 38.487 0.054 0.000 1.120 293 N HN 0.163 nan 8.380 nan 0.000 0.562 294 A N 0.027 122.882 122.820 0.058 0.000 2.745 294 A HA -0.185 4.135 4.320 0.000 0.000 0.296 294 A C 1.145 178.759 177.584 0.051 0.000 1.500 294 A CA 0.639 52.708 52.037 0.053 0.000 0.766 294 A CB -1.709 17.321 19.000 0.050 0.000 1.030 294 A HN 0.535 nan 8.150 nan 0.000 0.489 295 Q N -1.607 118.227 119.800 0.057 0.000 2.311 295 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 295 Q C 1.855 177.884 176.000 0.050 0.000 0.954 295 Q CA 1.522 57.358 55.803 0.056 0.000 0.885 295 Q CB -0.023 28.756 28.738 0.067 0.000 0.963 295 Q HN 1.432 nan 8.270 nan 0.000 0.471 296 A N -0.992 121.858 122.820 0.049 0.000 2.508 296 A HA 0.639 4.959 4.320 0.000 0.000 0.250 296 A C 0.287 177.895 177.584 0.040 0.000 1.208 296 A CA 0.411 52.475 52.037 0.044 0.000 0.960 296 A CB 0.666 19.695 19.000 0.048 0.000 1.099 296 A HN 0.124 nan 8.150 nan 0.000 0.542 297 A N -1.022 121.822 122.820 0.040 0.000 2.608 297 A HA 0.682 5.002 4.320 0.000 0.000 0.292 297 A C -0.331 177.276 177.584 0.037 0.000 1.066 297 A CA 0.044 52.103 52.037 0.037 0.000 0.676 297 A CB 0.180 19.203 19.000 0.039 0.000 1.277 297 A HN 1.378 nan 8.150 nan 0.000 0.413 298 A N 1.030 123.871 122.820 0.034 0.000 2.671 298 A HA 0.542 4.862 4.320 0.000 0.000 0.306 298 A C 0.273 177.887 177.584 0.050 0.000 1.473 298 A CA 0.424 52.481 52.037 0.033 0.000 1.155 298 A CB -1.382 17.633 19.000 0.026 0.000 1.123 298 A HN 2.224 nan 8.150 nan 0.000 0.545 299 V N -0.320 119.629 119.914 0.057 0.000 3.159 299 V HA 0.828 4.948 4.120 0.000 0.000 0.308 299 V C -3.009 173.143 176.094 0.097 0.000 1.190 299 V CA -2.455 59.891 62.300 0.078 0.000 1.037 299 V CB 2.235 34.092 31.823 0.057 0.000 1.060 299 V HN 0.493 nan 8.190 nan 0.000 0.437 300 P HA 0.371 nan 4.420 nan 0.000 0.278 300 P C 0.097 177.458 177.300 0.101 0.000 1.258 300 P CA -0.028 63.164 63.100 0.153 0.000 0.811 300 P CB 1.341 33.165 31.700 0.206 0.000 1.063 301 E N -0.231 120.029 120.200 0.100 0.000 2.072 301 E HA -0.009 4.341 4.350 0.000 0.000 0.191 301 E C 0.268 176.911 176.600 0.072 0.000 0.985 301 E CA 1.285 57.735 56.400 0.083 0.000 0.801 301 E CB -0.206 29.547 29.700 0.088 0.000 0.750 301 E HN 0.226 nan 8.360 nan 0.000 0.452 302 V N 1.982 121.940 119.914 0.073 0.000 2.443 302 V HA 0.237 4.357 4.120 0.000 0.000 0.293 302 V C -0.689 175.432 176.094 0.044 0.000 1.021 302 V CA -0.824 61.508 62.300 0.054 0.000 0.848 302 V CB 1.836 33.690 31.823 0.052 0.000 0.998 302 V HN 0.027 nan 8.190 nan 0.000 0.424 303 L N 6.986 128.225 121.223 0.027 0.000 2.313 303 L HA 0.705 5.045 4.340 0.000 0.000 0.283 303 L C -0.965 175.903 176.870 -0.003 0.000 1.013 303 L CA -0.033 54.810 54.840 0.004 0.000 0.816 303 L CB 1.409 43.459 42.059 -0.015 0.000 1.236 303 L HN 0.559 nan 8.230 nan 0.000 0.419 304 L N 6.228 127.450 121.223 -0.001 0.000 2.343 304 L HA 0.636 4.976 4.340 0.000 0.000 0.278 304 L C -0.544 176.337 176.870 0.019 0.000 0.996 304 L CA -0.461 54.392 54.840 0.021 0.000 0.831 304 L CB 1.541 43.623 42.059 0.039 0.000 1.232 304 L HN 0.762 nan 8.230 nan 0.000 0.413 305 Q N 1.660 121.480 119.800 0.032 0.000 2.565 305 Q HA 0.674 5.015 4.340 0.000 0.000 0.294 305 Q C -1.451 174.655 176.000 0.176 0.000 1.005 305 Q CA -0.977 54.855 55.803 0.049 0.000 0.771 305 Q CB 2.184 30.870 28.738 -0.087 0.000 1.486 305 Q HN 0.413 nan 8.270 nan 0.000 0.422 306 S N 0.187 116.003 115.700 0.193 0.000 2.638 306 S HA 0.639 5.109 4.470 0.000 0.000 0.298 306 S C -1.508 173.233 174.600 0.235 0.000 1.111 306 S CA -0.597 57.726 58.200 0.204 0.000 1.027 306 S CB 0.729 64.017 63.200 0.146 0.000 1.064 306 S HN 0.461 nan 8.310 nan 0.000 0.525 307 F N 2.470 122.383 119.950 -0.061 0.000 2.402 307 F HA 0.310 4.837 4.527 0.000 0.000 0.355 307 F C -0.286 175.310 175.800 -0.340 0.000 1.123 307 F CA -0.953 56.924 58.000 -0.206 0.000 1.021 307 F CB 0.798 39.532 39.000 -0.443 0.000 1.160 307 F HN 0.417 nan 8.300 nan 0.000 0.451 308 D N 4.363 124.376 120.400 -0.646 0.000 2.374 308 D HA 0.071 4.711 4.640 0.000 0.000 0.240 308 D C -0.314 175.864 176.300 -0.202 0.000 1.229 308 D CA 0.299 54.024 54.000 -0.458 0.000 0.895 308 D CB 0.700 41.374 40.800 -0.210 0.000 1.046 308 D HN 0.618 nan 8.370 nan 0.000 0.498 309 D N 1.736 122.212 120.400 0.127 0.000 2.593 309 D HA 0.007 4.647 4.640 0.000 0.000 0.241 309 D C 1.502 177.896 176.300 0.157 0.000 1.257 309 D CA 0.152 54.311 54.000 0.265 0.000 0.828 309 D CB 0.400 41.540 40.800 0.566 0.000 1.049 309 D HN 0.367 nan 8.370 nan 0.000 0.490 310 T N -2.752 111.872 114.554 0.117 0.000 2.833 310 T HA -0.107 4.243 4.350 0.000 0.000 0.269 310 T C 1.640 176.383 174.700 0.071 0.000 1.054 310 T CA 0.987 63.145 62.100 0.097 0.000 1.135 310 T CB -0.084 68.856 68.868 0.119 0.000 0.869 310 T HN 0.101 nan 8.240 nan 0.000 0.466 311 A N 0.744 123.605 122.820 0.067 0.000 2.460 311 A HA 0.715 5.035 4.320 0.000 0.000 0.258 311 A C 1.164 178.786 177.584 0.062 0.000 1.300 311 A CA -0.050 52.018 52.037 0.053 0.000 0.913 311 A CB -0.416 18.607 19.000 0.039 0.000 1.031 311 A HN 0.648 nan 8.150 nan 0.000 0.512 312 G N -2.222 106.631 108.800 0.088 0.000 2.990 312 G HA2 0.473 4.433 3.960 0.000 0.000 0.208 312 G HA3 0.473 4.433 3.960 0.000 0.000 0.208 312 G C 1.148 176.100 174.900 0.086 0.000 1.334 312 G CA 0.208 45.368 45.100 0.101 0.000 1.024 312 G HN 0.441 nan 8.290 nan 0.000 0.574 313 A N -0.520 122.352 122.820 0.087 0.000 1.940 313 A HA -0.044 4.276 4.320 0.000 0.000 0.219 313 A C 2.570 180.196 177.584 0.069 0.000 1.176 313 A CA 3.106 55.182 52.037 0.066 0.000 0.631 313 A CB -0.769 18.264 19.000 0.055 0.000 0.814 313 A HN 1.210 nan 8.150 nan 0.000 0.446 314 S N -2.384 113.376 115.700 0.100 0.000 2.470 314 S HA 0.359 4.829 4.470 0.000 0.000 0.222 314 S C 1.573 176.196 174.600 0.039 0.000 1.024 314 S CA 1.207 59.456 58.200 0.081 0.000 0.931 314 S CB -0.355 62.931 63.200 0.144 0.000 0.791 314 S HN 1.960 nan 8.310 nan 0.000 0.513 315 G N 0.721 109.555 108.800 0.057 0.000 2.153 315 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 315 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 315 G C 0.116 175.019 174.900 0.005 0.000 0.994 315 G CA 0.561 45.682 45.100 0.036 0.000 0.698 315 G HN 0.677 nan 8.290 nan 0.000 0.521 316 T N -0.370 114.160 114.554 -0.040 0.000 2.859 316 T HA 0.496 4.846 4.350 0.000 0.000 0.281 316 T C -0.696 173.922 174.700 -0.136 0.000 1.005 316 T CA -0.380 61.608 62.100 -0.188 0.000 1.025 316 T CB 1.722 70.274 68.868 -0.528 0.000 0.977 316 T HN 0.296 nan 8.240 nan 0.000 0.458 317 Y N 2.918 123.112 120.300 -0.176 0.000 2.454 317 Y HA 0.368 4.918 4.550 0.000 0.000 0.345 317 Y C -0.946 174.913 175.900 -0.068 0.000 0.970 317 Y CA -1.045 57.031 58.100 -0.040 0.000 1.204 317 Y CB 0.099 38.550 38.460 -0.015 0.000 1.122 317 Y HN 0.598 nan 8.280 nan 0.000 0.514 318 Y N 4.284 124.526 120.300 -0.096 0.000 2.613 318 Y HA 0.154 4.704 4.550 0.000 0.000 0.354 318 Y C 0.762 176.668 175.900 0.011 0.000 1.063 318 Y CA -0.229 57.867 58.100 -0.007 0.000 1.384 318 Y CB 0.109 38.564 38.460 -0.010 0.000 1.199 318 Y HN 0.472 nan 8.280 nan 0.000 0.517 319 T N 2.657 117.353 114.554 0.237 0.000 2.761 319 T HA 0.096 4.446 4.350 0.000 0.000 0.296 319 T C 0.443 175.259 174.700 0.194 0.000 0.934 319 T CA -0.434 61.822 62.100 0.260 0.000 1.091 319 T CB 0.294 69.323 68.868 0.267 0.000 0.896 319 T HN 0.462 nan 8.240 nan 0.000 0.515 320 T N 5.730 120.396 114.554 0.186 0.000 2.799 320 T HA 0.411 4.761 4.350 0.000 0.000 0.296 320 T C -0.070 174.718 174.700 0.147 0.000 0.947 320 T CA -0.084 62.107 62.100 0.152 0.000 1.141 320 T CB -0.202 68.753 68.868 0.145 0.000 0.891 320 T HN 0.327 nan 8.240 nan 0.000 0.533 321 L N 3.670 124.964 121.223 0.118 0.000 2.409 321 L HA 0.498 4.838 4.340 0.000 0.000 0.262 321 L C 0.442 177.366 176.870 0.090 0.000 0.992 321 L CA -1.198 53.714 54.840 0.120 0.000 0.817 321 L CB 1.726 43.822 42.059 0.061 0.000 1.350 321 L HN 0.560 nan 8.230 nan 0.000 0.411 322 N N 0.537 119.317 118.700 0.132 0.000 2.758 322 N HA -0.147 4.593 4.740 0.000 0.000 0.248 322 N C -0.651 174.905 175.510 0.078 0.000 1.076 322 N CA 0.843 53.952 53.050 0.098 0.000 0.696 322 N CB -0.664 37.835 38.487 0.019 0.000 0.979 322 N HN 0.724 nan 8.380 nan 0.000 0.550 323 T N 1.247 115.855 114.554 0.090 0.000 2.727 323 T HA 0.127 4.477 4.350 0.000 0.000 0.295 323 T C 0.594 175.330 174.700 0.060 0.000 0.915 323 T CA -0.400 61.739 62.100 0.065 0.000 1.066 323 T CB 0.772 69.680 68.868 0.065 0.000 0.891 323 T HN 0.245 nan 8.240 nan 0.000 0.516 324 R N 4.391 124.918 120.500 0.046 0.000 2.207 324 R HA 0.422 4.762 4.340 0.000 0.000 0.334 324 R C -0.870 175.450 176.300 0.033 0.000 1.013 324 R CA -0.459 55.665 56.100 0.041 0.000 0.858 324 R CB 0.190 30.510 30.300 0.033 0.000 1.094 324 R HN 0.617 nan 8.270 nan 0.000 0.457 325 I N 4.462 125.052 120.570 0.034 0.000 2.405 325 I HA 0.247 4.417 4.170 0.000 0.000 0.280 325 I C -0.518 175.616 176.117 0.029 0.000 1.027 325 I CA -0.350 60.969 61.300 0.031 0.000 1.161 325 I CB 1.513 39.534 38.000 0.034 0.000 1.300 325 I HN 0.625 nan 8.210 nan 0.000 0.463 326 E N 4.652 124.868 120.200 0.026 0.000 2.272 326 E HA 0.538 4.888 4.350 0.000 0.000 0.269 326 E C 0.583 177.197 176.600 0.023 0.000 0.877 326 E CA -0.404 56.010 56.400 0.024 0.000 0.755 326 E CB 1.904 31.617 29.700 0.021 0.000 1.192 326 E HN 0.710 nan 8.360 nan 0.000 0.422 327 G N 3.424 112.237 108.800 0.022 0.000 2.153 327 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 327 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 327 G C -0.237 174.679 174.900 0.026 0.000 0.994 327 G CA 0.240 45.352 45.100 0.021 0.000 0.698 327 G HN 0.579 nan 8.290 nan 0.000 0.521 328 N N 0.175 118.894 118.700 0.032 0.000 2.493 328 N HA 0.439 5.179 4.740 0.000 0.000 0.275 328 N C -0.379 175.156 175.510 0.041 0.000 1.186 328 N CA 0.311 53.387 53.050 0.042 0.000 0.978 328 N CB 0.965 39.483 38.487 0.050 0.000 1.184 328 N HN 0.085 nan 8.380 nan 0.000 0.487 329 T N 1.780 116.364 114.554 0.050 0.000 2.788 329 T HA 0.497 4.847 4.350 0.000 0.000 0.296 329 T C 0.202 174.944 174.700 0.071 0.000 1.009 329 T CA -0.381 61.744 62.100 0.042 0.000 0.949 329 T CB 0.211 69.091 68.868 0.020 0.000 0.946 329 T HN 0.260 nan 8.240 nan 0.000 0.453 330 I N 3.435 124.045 120.570 0.067 0.000 2.436 330 I HA 0.554 4.725 4.170 0.000 0.000 0.289 330 I C 0.040 176.206 176.117 0.080 0.000 1.010 330 I CA -0.680 60.673 61.300 0.090 0.000 1.098 330 I CB 1.851 39.899 38.000 0.080 0.000 1.266 330 I HN 0.623 nan 8.210 nan 0.000 0.434 331 S N 3.408 119.174 115.700 0.109 0.000 2.540 331 S HA 0.835 5.305 4.470 0.000 0.000 0.275 331 S C -0.472 174.192 174.600 0.108 0.000 1.123 331 S CA -0.771 57.481 58.200 0.088 0.000 0.907 331 S CB 1.907 65.147 63.200 0.066 0.000 1.081 331 S HN 0.759 nan 8.310 nan 0.000 0.476 332 G N 1.036 109.881 108.800 0.074 0.000 2.613 332 G HA2 0.694 4.654 3.960 0.000 0.000 0.303 332 G HA3 0.694 4.654 3.960 0.000 0.000 0.303 332 G C 0.046 174.984 174.900 0.062 0.000 1.312 332 G CA -0.333 44.809 45.100 0.070 0.000 1.036 332 G HN 1.265 nan 8.290 nan 0.000 0.513 333 S N -1.478 114.254 115.700 0.054 0.000 2.647 333 S HA 0.561 5.031 4.470 0.000 0.000 0.284 333 S C 1.757 176.374 174.600 0.028 0.000 1.134 333 S CA 0.406 58.634 58.200 0.046 0.000 1.027 333 S CB 1.095 64.325 63.200 0.050 0.000 1.180 333 S HN 1.289 nan 8.310 nan 0.000 0.521 334 A N 0.801 123.635 122.820 0.023 0.000 2.067 334 A HA -0.012 4.308 4.320 0.000 0.000 0.219 334 A C 1.769 179.355 177.584 0.004 0.000 1.158 334 A CA 1.104 53.147 52.037 0.011 0.000 0.661 334 A CB -0.938 18.069 19.000 0.011 0.000 0.801 334 A HN 0.778 nan 8.150 nan 0.000 0.452 335 N N 0.192 118.900 118.700 0.013 0.000 2.392 335 N HA 0.017 4.757 4.740 0.000 0.000 0.177 335 N C -0.045 175.468 175.510 0.005 0.000 1.066 335 N CA 0.240 53.295 53.050 0.009 0.000 0.895 335 N CB -0.047 38.453 38.487 0.022 0.000 0.988 335 N HN 0.208 nan 8.380 nan 0.000 0.457 336 S N 1.366 117.073 115.700 0.013 0.000 2.670 336 S HA -0.018 4.453 4.470 0.000 0.000 0.308 336 S C 1.661 176.242 174.600 -0.031 0.000 1.232 336 S CA 0.041 58.252 58.200 0.018 0.000 1.126 336 S CB 0.550 63.771 63.200 0.035 0.000 0.897 336 S HN 0.438 nan 8.310 nan 0.000 0.508 337 T N 1.290 115.822 114.554 -0.036 0.000 2.812 337 T HA 0.005 4.356 4.350 0.000 0.000 0.264 337 T C 0.161 174.568 174.700 -0.488 0.000 1.042 337 T CA 0.873 62.844 62.100 -0.214 0.000 1.140 337 T CB -0.320 68.500 68.868 -0.080 0.000 0.870 337 T HN 0.556 nan 8.240 nan 0.000 0.445 338 Y N -1.247 119.068 120.300 0.025 0.000 2.615 338 Y HA 0.652 5.202 4.550 0.000 0.000 0.341 338 Y C 1.431 177.347 175.900 0.027 0.000 1.089 338 Y CA -1.053 57.060 58.100 0.023 0.000 1.049 338 Y CB 1.023 39.496 38.460 0.022 0.000 1.296 338 Y HN -0.047 nan 8.280 nan 0.000 0.470 339 G N 0.587 109.505 108.800 0.196 0.000 2.404 339 G HA2 0.097 4.057 3.960 0.000 0.000 0.214 339 G HA3 0.097 4.057 3.960 0.000 0.000 0.214 339 G C 0.101 175.075 174.900 0.123 0.000 1.189 339 G CA 0.632 45.807 45.100 0.125 0.000 0.789 339 G HN 0.407 nan 8.290 nan 0.000 0.533 340 I N -0.284 120.359 120.570 0.122 0.000 2.569 340 I HA 0.366 4.536 4.170 0.000 0.000 0.290 340 I C -0.985 175.139 176.117 0.013 0.000 1.088 340 I CA -0.594 60.746 61.300 0.067 0.000 1.047 340 I CB 2.535 40.561 38.000 0.043 0.000 1.237 340 I HN 0.113 nan 8.210 nan 0.000 0.421 341 Q N 5.929 125.709 119.800 -0.033 0.000 2.305 341 Q HA 0.449 4.789 4.340 0.000 0.000 0.271 341 Q C -1.585 174.365 176.000 -0.082 0.000 1.046 341 Q CA -0.662 55.038 55.803 -0.171 0.000 0.798 341 Q CB 2.521 31.073 28.738 -0.312 0.000 1.286 341 Q HN 0.618 nan 8.270 nan 0.000 0.435 342 E N 2.649 122.816 120.200 -0.055 0.000 2.204 342 E HA 0.409 4.760 4.350 0.000 0.000 0.276 342 E C -0.604 176.047 176.600 0.086 0.000 0.974 342 E CA -0.973 55.448 56.400 0.034 0.000 0.815 342 E CB 1.313 31.061 29.700 0.079 0.000 1.119 342 E HN 0.346 nan 8.360 nan 0.000 0.393 343 R N 1.547 122.073 120.500 0.043 0.000 2.560 343 R HA 0.152 4.492 4.340 0.000 0.000 0.270 343 R C 0.156 176.410 176.300 -0.076 0.000 1.074 343 R CA -0.608 55.483 56.100 -0.014 0.000 1.140 343 R CB 0.193 30.467 30.300 -0.043 0.000 1.073 343 R HN 0.418 nan 8.270 nan 0.000 0.527 344 N N 1.888 120.351 118.700 -0.395 0.000 3.298 344 N HA -0.016 4.724 4.740 0.000 0.000 0.292 344 N C -0.874 174.504 175.510 -0.219 0.000 1.271 344 N CA -0.130 52.575 53.050 -0.575 0.000 1.184 344 N CB -0.070 37.614 38.487 -1.337 0.000 1.452 344 N HN 0.392 nan 8.380 nan 0.000 0.534 345 D N -0.414 119.958 120.400 -0.046 0.000 2.620 345 D HA 0.252 4.892 4.640 0.000 0.000 0.260 345 D C 1.069 177.476 176.300 0.179 0.000 1.367 345 D CA -0.101 53.943 54.000 0.074 0.000 0.805 345 D CB -0.219 40.647 40.800 0.110 0.000 1.096 345 D HN 0.278 nan 8.370 nan 0.000 0.488 346 G N -0.086 108.786 108.800 0.121 0.000 2.232 346 G HA2 -0.262 3.699 3.960 0.000 0.000 0.226 346 G HA3 -0.262 3.699 3.960 0.000 0.000 0.226 346 G C 0.502 175.513 174.900 0.185 0.000 0.996 346 G CA -0.005 45.190 45.100 0.158 0.000 0.626 346 G HN 0.400 nan 8.290 nan 0.000 0.509 347 T N 1.951 116.609 114.554 0.173 0.000 2.866 347 T HA 0.441 4.791 4.350 0.000 0.000 0.293 347 T C -0.097 174.702 174.700 0.166 0.000 1.005 347 T CA 1.386 63.585 62.100 0.165 0.000 1.162 347 T CB 1.228 70.175 68.868 0.132 0.000 0.968 347 T HN 0.469 nan 8.240 nan 0.000 0.530 348 D N 0.418 120.936 120.400 0.196 0.000 2.664 348 D HA 0.264 4.904 4.640 0.000 0.000 0.292 348 D C -0.683 175.787 176.300 0.284 0.000 1.214 348 D CA -0.889 53.241 54.000 0.216 0.000 0.932 348 D CB 0.610 41.584 40.800 0.289 0.000 1.420 348 D HN 0.534 nan 8.370 nan 0.000 0.471 349 Y N -0.891 119.482 120.300 0.121 0.000 3.491 349 Y HA -0.224 4.327 4.550 0.000 0.000 0.215 349 Y C 0.189 176.127 175.900 0.064 0.000 1.219 349 Y CA 0.719 58.873 58.100 0.089 0.000 1.485 349 Y CB -1.611 36.878 38.460 0.049 0.000 1.450 349 Y HN 0.008 nan 8.280 nan 0.000 0.603 350 S N -0.087 115.692 115.700 0.132 0.000 2.562 350 S HA 0.576 5.046 4.470 0.000 0.000 0.275 350 S C 0.399 175.041 174.600 0.070 0.000 1.281 350 S CA -0.664 57.593 58.200 0.096 0.000 1.045 350 S CB 1.446 64.686 63.200 0.066 0.000 0.962 350 S HN 0.244 nan 8.310 nan 0.000 0.503 351 S N 3.083 118.823 115.700 0.066 0.000 2.667 351 S HA 0.369 4.839 4.470 0.000 0.000 0.304 351 S C -0.514 174.109 174.600 0.038 0.000 1.135 351 S CA -0.670 57.561 58.200 0.051 0.000 1.125 351 S CB 0.164 63.400 63.200 0.061 0.000 0.996 351 S HN 0.518 nan 8.310 nan 0.000 0.474 352 L N 4.601 125.840 121.223 0.027 0.000 2.261 352 L HA 0.560 4.900 4.340 0.000 0.000 0.289 352 L C -0.583 176.300 176.870 0.021 0.000 1.059 352 L CA -0.234 54.621 54.840 0.024 0.000 0.816 352 L CB 0.097 42.168 42.059 0.020 0.000 1.191 352 L HN 0.494 nan 8.230 nan 0.000 0.431 353 I N 3.325 123.909 120.570 0.023 0.000 2.418 353 I HA 0.247 4.417 4.170 0.000 0.000 0.287 353 I C -0.420 175.708 176.117 0.018 0.000 1.008 353 I CA -0.594 60.718 61.300 0.020 0.000 1.104 353 I CB 1.769 39.782 38.000 0.021 0.000 1.264 353 I HN 0.559 nan 8.210 nan 0.000 0.438 354 D N 3.765 124.174 120.400 0.015 0.000 2.697 354 D HA -0.181 4.459 4.640 0.000 0.000 0.235 354 D C -0.435 175.875 176.300 0.017 0.000 1.167 354 D CA 0.856 54.864 54.000 0.014 0.000 0.656 354 D CB -0.947 39.860 40.800 0.012 0.000 1.025 354 D HN 0.501 nan 8.370 nan 0.000 0.419 355 N N 1.332 120.043 118.700 0.019 0.000 2.430 355 N HA 0.181 4.921 4.740 0.000 0.000 0.292 355 N C -0.288 175.235 175.510 0.022 0.000 1.051 355 N CA -0.331 52.734 53.050 0.024 0.000 0.917 355 N CB 1.318 39.822 38.487 0.029 0.000 1.164 355 N HN -0.009 nan 8.380 nan 0.000 0.484 356 D N 2.231 122.645 120.400 0.023 0.000 2.249 356 D HA 0.402 5.042 4.640 0.000 0.000 0.246 356 D C 0.072 176.388 176.300 0.027 0.000 1.114 356 D CA 0.077 54.089 54.000 0.019 0.000 0.854 356 D CB 1.626 42.434 40.800 0.013 0.000 1.132 356 D HN 0.353 nan 8.370 nan 0.000 0.461 357 I N 1.490 122.076 120.570 0.027 0.000 2.533 357 I HA 0.630 4.800 4.170 0.000 0.000 0.290 357 I C -0.236 175.898 176.117 0.027 0.000 1.056 357 I CA -0.605 60.716 61.300 0.035 0.000 1.057 357 I CB 1.961 39.986 38.000 0.041 0.000 1.240 357 I HN 0.343 nan 8.210 nan 0.000 0.423 358 A N 3.442 126.280 122.820 0.029 0.000 2.599 358 A HA 0.748 5.068 4.320 0.000 0.000 0.290 358 A C 0.266 177.863 177.584 0.022 0.000 1.101 358 A CA -0.143 51.906 52.037 0.019 0.000 0.674 358 A CB 1.163 20.169 19.000 0.011 0.000 1.277 358 A HN 1.250 nan 8.150 nan 0.000 0.419 359 G N -1.068 107.740 108.800 0.013 0.000 2.305 359 G HA2 0.154 4.114 3.960 0.000 0.000 0.287 359 G HA3 0.154 4.114 3.960 0.000 0.000 0.287 359 G C 0.311 175.218 174.900 0.013 0.000 1.036 359 G CA 1.112 46.220 45.100 0.013 0.000 0.887 359 G HN 2.232 nan 8.290 nan 0.000 0.505 360 V N -4.524 115.392 119.914 0.004 0.000 3.001 360 V HA 0.640 4.761 4.120 0.000 0.000 0.314 360 V C 1.217 177.282 176.094 -0.048 0.000 1.099 360 V CA -0.332 61.961 62.300 -0.012 0.000 0.989 360 V CB 1.680 33.509 31.823 0.010 0.000 1.040 360 V HN 0.191 nan 8.190 nan 0.000 0.434 361 Q N 0.068 119.809 119.800 -0.097 0.000 2.096 361 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 361 Q C 0.048 175.956 176.000 -0.153 0.000 0.982 361 Q CA 1.493 57.214 55.803 -0.137 0.000 0.850 361 Q CB 0.046 28.664 28.738 -0.199 0.000 0.901 361 Q HN 0.732 nan 8.270 nan 0.000 0.422 362 Q N -2.001 117.680 119.800 -0.199 0.000 2.345 362 Q HA 0.228 4.568 4.340 0.000 0.000 0.275 362 Q C -2.151 173.874 176.000 0.042 0.000 1.063 362 Q CA -1.930 53.817 55.803 -0.093 0.000 0.819 362 Q CB 1.872 30.523 28.738 -0.146 0.000 1.356 362 Q HN -0.140 nan 8.270 nan 0.000 0.418 363 P HA 0.010 nan 4.420 nan 0.000 0.210 363 P C -0.066 177.322 177.300 0.146 0.000 1.191 363 P CA 1.283 64.436 63.100 0.089 0.000 0.917 363 P CB 0.425 32.157 31.700 0.054 0.000 0.778 364 I N -2.232 118.425 120.570 0.144 0.000 2.769 364 I HA 0.359 4.529 4.170 0.000 0.000 0.298 364 I C -0.588 175.547 176.117 0.030 0.000 1.128 364 I CA -0.842 60.513 61.300 0.092 0.000 1.031 364 I CB 2.651 40.667 38.000 0.027 0.000 1.235 364 I HN -0.191 nan 8.210 nan 0.000 0.423 365 Q N 6.214 125.926 119.800 -0.148 0.000 2.303 365 Q HA 0.637 4.977 4.340 0.000 0.000 0.267 365 Q C -2.155 173.691 176.000 -0.255 0.000 1.011 365 Q CA -0.464 55.149 55.803 -0.316 0.000 0.740 365 Q CB 1.539 29.822 28.738 -0.759 0.000 1.250 365 Q HN 0.610 nan 8.270 nan 0.000 0.458 366 L N 3.785 124.860 121.223 -0.248 0.000 2.334 366 L HA 0.459 4.799 4.340 0.000 0.000 0.276 366 L C -0.645 176.059 176.870 -0.277 0.000 1.014 366 L CA -0.661 54.077 54.840 -0.169 0.000 0.815 366 L CB 1.353 43.347 42.059 -0.109 0.000 1.268 366 L HN 0.803 nan 8.230 nan 0.000 0.428 367 Y N 0.165 120.433 120.300 -0.054 0.000 2.425 367 Y HA 0.238 4.788 4.550 0.000 0.000 0.261 367 Y C 1.397 177.278 175.900 -0.032 0.000 1.084 367 Y CA -0.468 57.607 58.100 -0.041 0.000 1.248 367 Y CB 1.036 39.478 38.460 -0.031 0.000 1.270 367 Y HN 0.616 nan 8.280 nan 0.000 0.524 368 G N 1.820 110.687 108.800 0.113 0.000 2.356 368 G HA2 0.200 4.160 3.960 0.000 0.000 0.273 368 G HA3 0.200 4.160 3.960 0.000 0.000 0.273 368 G C -1.877 172.998 174.900 -0.043 0.000 1.213 368 G CA -0.797 44.344 45.100 0.067 0.000 0.955 368 G HN 0.066 nan 8.290 nan 0.000 0.454 369 P HA -0.116 nan 4.420 nan 0.000 0.220 369 P C 0.639 177.597 177.300 -0.570 0.000 1.144 369 P CA 1.250 64.152 63.100 -0.330 0.000 0.800 369 P CB 0.202 31.659 31.700 -0.406 0.000 0.772 370 H N -3.175 115.729 119.070 -0.278 0.000 2.594 370 H HA 0.290 4.846 4.556 0.000 0.000 0.279 370 H C 0.395 175.482 175.328 -0.402 0.000 1.042 370 H CA -0.163 55.588 56.048 -0.495 0.000 1.177 370 H CB -0.031 29.009 29.762 -1.203 0.000 1.524 370 H HN -0.056 nan 8.280 nan 0.000 0.537 371 S N 1.192 116.803 115.700 -0.147 0.000 2.592 371 S HA 0.373 4.843 4.470 0.000 0.000 0.271 371 S C 0.607 175.170 174.600 -0.061 0.000 1.326 371 S CA -0.248 57.913 58.200 -0.065 0.000 1.024 371 S CB 0.939 64.126 63.200 -0.023 0.000 0.921 371 S HN 0.554 nan 8.310 nan 0.000 0.527 372 T N -1.404 113.135 114.554 -0.025 0.000 2.883 372 T HA 0.740 5.090 4.350 0.000 0.000 0.296 372 T C -1.010 173.685 174.700 -0.007 0.000 1.117 372 T CA -0.769 61.319 62.100 -0.021 0.000 1.006 372 T CB 1.091 69.954 68.868 -0.008 0.000 1.191 372 T HN 0.292 nan 8.240 nan 0.000 0.508 373 V N 1.964 121.872 119.914 -0.010 0.000 2.656 373 V HA 0.868 4.988 4.120 0.000 0.000 0.307 373 V C -0.137 175.958 176.094 0.000 0.000 1.051 373 V CA -0.533 61.766 62.300 -0.002 0.000 0.893 373 V CB 1.594 33.412 31.823 -0.007 0.000 0.999 373 V HN 1.389 nan 8.190 nan 0.000 0.426 374 S N 2.341 118.044 115.700 0.006 0.000 2.638 374 S HA 1.024 5.494 4.470 0.000 0.000 0.274 374 S C -0.407 174.197 174.600 0.008 0.000 1.157 374 S CA -0.142 58.062 58.200 0.007 0.000 0.826 374 S CB 2.158 65.364 63.200 0.009 0.000 1.139 374 S HN 2.391 nan 8.310 nan 0.000 0.474 375 G N 0.462 109.266 108.800 0.007 0.000 2.402 375 G HA2 0.246 4.206 3.960 0.000 0.000 0.666 375 G HA3 0.246 4.206 3.960 0.000 0.000 0.666 375 G C -1.573 173.330 174.900 0.005 0.000 1.402 375 G CA -1.029 44.075 45.100 0.007 0.000 0.920 375 G HN 0.721 nan 8.290 nan 0.000 0.651 376 E N 1.960 122.162 120.200 0.004 0.000 2.417 376 E HA 0.225 4.575 4.350 0.000 0.000 0.261 376 E C -0.583 176.019 176.600 0.003 0.000 1.000 376 E CA -0.564 55.838 56.400 0.003 0.000 0.919 376 E CB 0.532 30.234 29.700 0.002 0.000 0.955 376 E HN 0.565 nan 8.360 nan 0.000 0.455 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.101 63.100 0.001 0.000 0.800 377 P CB 0.000 31.700 31.700 0.000 0.000 0.726