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 2vwm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 V N 5.260 125.185 119.914 0.019 0.000 2.370 17 V HA 0.854 4.977 4.120 0.004 0.000 0.279 17 V C 0.909 177.017 176.094 0.023 0.000 1.029 17 V CA 0.738 63.051 62.300 0.021 0.000 0.870 17 V CB 0.829 32.651 31.823 -0.001 0.000 0.984 17 V HN 1.177 nan 8.190 nan 0.000 0.451 18 G N 4.071 112.888 108.800 0.028 0.000 2.553 18 G HA2 0.297 4.259 3.960 0.004 0.000 0.242 18 G HA3 0.297 4.259 3.960 0.004 0.000 0.242 18 G C 0.636 175.546 174.900 0.016 0.000 1.277 18 G CA -0.274 44.840 45.100 0.024 0.000 0.910 18 G HN 2.269 nan 8.290 nan 0.000 0.576 19 G N -1.034 107.775 108.800 0.014 0.000 2.578 19 G HA2 0.332 4.295 3.960 0.004 0.000 0.275 19 G HA3 0.332 4.295 3.960 0.004 0.000 0.275 19 G C 0.126 175.027 174.900 0.000 0.000 1.271 19 G CA 1.971 47.075 45.100 0.007 0.000 0.941 19 G HN 2.544 nan 8.290 nan 0.000 0.564 20 Q N -1.414 118.379 119.800 -0.011 0.000 2.590 20 Q HA 0.649 4.992 4.340 0.004 0.000 0.295 20 Q C -0.996 174.983 176.000 -0.035 0.000 0.973 20 Q CA -0.946 54.847 55.803 -0.016 0.000 0.768 20 Q CB 1.436 30.166 28.738 -0.013 0.000 1.479 20 Q HN 0.670 nan 8.270 nan 0.000 0.419 21 E N 0.443 120.621 120.200 -0.037 0.000 2.360 21 E HA 0.193 4.545 4.350 0.004 0.000 0.269 21 E C -0.506 176.052 176.600 -0.071 0.000 1.022 21 E CA -0.393 55.973 56.400 -0.057 0.000 0.887 21 E CB 0.807 30.483 29.700 -0.040 0.000 0.990 21 E HN 0.404 nan 8.360 nan 0.000 0.426 22 c N 3.617 122.152 118.600 -0.108 0.000 2.642 22 c HA 0.037 4.609 4.570 0.004 0.000 0.420 22 c C 0.869 174.899 174.090 -0.100 0.000 1.349 22 c CA -0.236 56.021 56.329 -0.121 0.000 1.821 22 c CB -0.816 41.587 42.510 -0.178 0.000 2.637 22 c HN 0.611 nan 8.230 nan 0.000 0.605 23 K N 1.692 122.039 120.400 -0.089 0.000 2.107 23 K HA 0.176 4.498 4.320 0.004 0.000 0.251 23 K C 0.105 176.648 176.600 -0.095 0.000 1.012 23 K CA -0.540 55.703 56.287 -0.074 0.000 0.920 23 K CB 0.390 32.857 32.500 -0.055 0.000 1.033 23 K HN 0.578 nan 8.250 nan 0.000 0.478 24 D N 0.590 120.945 120.400 -0.075 0.000 2.583 24 D HA -0.022 4.621 4.640 0.004 0.000 0.232 24 D C 1.135 177.368 176.300 -0.110 0.000 1.128 24 D CA 1.852 55.803 54.000 -0.082 0.000 0.859 24 D CB 0.678 41.445 40.800 -0.055 0.000 1.169 24 D HN 0.763 nan 8.370 nan 0.000 0.481 25 G N 3.252 111.962 108.800 -0.149 0.000 2.179 25 G HA2 -0.337 3.626 3.960 0.004 0.000 0.260 25 G HA3 -0.337 3.626 3.960 0.004 0.000 0.260 25 G C 0.921 175.652 174.900 -0.282 0.000 0.977 25 G CA 0.456 45.444 45.100 -0.188 0.000 0.641 25 G HN 0.591 nan 8.290 nan 0.000 0.533 26 E N -1.132 118.897 120.200 -0.285 0.000 2.400 26 E HA 0.184 4.537 4.350 0.004 0.000 0.195 26 E C 0.642 176.912 176.600 -0.551 0.000 1.012 26 E CA 0.818 57.019 56.400 -0.333 0.000 0.875 26 E CB 0.269 29.849 29.700 -0.200 0.000 0.859 26 E HN 0.475 nan 8.360 nan 0.000 0.498 27 c N 1.620 119.852 118.600 -0.613 0.000 3.290 27 c HA 0.230 4.803 4.570 0.004 0.000 0.206 27 c C -1.677 171.830 174.090 -0.972 0.000 1.639 27 c CA -0.974 54.870 56.329 -0.809 0.000 1.408 27 c CB 0.169 42.431 42.510 -0.414 0.000 2.197 27 c HN 0.270 nan 8.230 nan 0.000 0.508 28 P HA -0.034 nan 4.420 nan 0.000 0.236 28 P C 0.790 177.804 177.300 -0.477 0.000 1.177 28 P CA 1.010 63.684 63.100 -0.710 0.000 0.773 28 P CB -0.002 31.343 31.700 -0.592 0.000 0.878 29 W N -0.581 120.661 121.300 -0.096 0.000 3.256 29 W HA 0.379 5.042 4.660 0.005 0.000 0.269 29 W C 0.637 177.148 176.519 -0.014 0.000 1.310 29 W CA -0.612 56.696 57.345 -0.062 0.000 1.673 29 W CB -1.551 27.868 29.460 -0.068 0.000 1.115 29 W HN -0.140 nan 8.180 nan 0.000 0.686 30 Q N 2.546 122.365 119.800 0.031 0.000 2.274 30 Q HA 0.406 4.749 4.340 0.004 0.000 0.280 30 Q C -0.306 175.764 176.000 0.117 0.000 1.047 30 Q CA 0.419 56.274 55.803 0.086 0.000 0.907 30 Q CB 0.754 29.473 28.738 -0.031 0.000 1.171 30 Q HN 0.266 nan 8.270 nan 0.000 0.381 31 A N 3.972 126.879 122.820 0.144 0.000 2.384 31 A HA 0.779 5.102 4.320 0.004 0.000 0.312 31 A C -1.774 175.892 177.584 0.136 0.000 1.113 31 A CA -0.780 51.336 52.037 0.132 0.000 0.779 31 A CB 1.320 20.384 19.000 0.106 0.000 1.307 31 A HN 0.701 nan 8.150 nan 0.000 0.436 32 L N 1.304 122.581 121.223 0.091 0.000 2.385 32 L HA 0.603 4.945 4.340 0.004 0.000 0.273 32 L C -1.251 175.579 176.870 -0.065 0.000 0.990 32 L CA -0.313 54.531 54.840 0.006 0.000 0.821 32 L CB 1.477 43.472 42.059 -0.106 0.000 1.279 32 L HN 0.612 nan 8.230 nan 0.000 0.412 33 L N 6.582 127.669 121.223 -0.228 0.000 2.281 33 L HA 0.463 4.805 4.340 0.004 0.000 0.285 33 L C -0.134 176.611 176.870 -0.209 0.000 1.074 33 L CA -0.466 54.194 54.840 -0.300 0.000 0.817 33 L CB 0.788 42.321 42.059 -0.877 0.000 1.168 33 L HN 0.624 nan 8.230 nan 0.000 0.434 34 I N 0.473 121.153 120.570 0.184 0.000 2.406 34 I HA 0.437 4.609 4.170 0.004 0.000 0.290 34 I C -0.077 176.301 176.117 0.435 0.000 0.999 34 I CA -0.911 60.544 61.300 0.259 0.000 1.124 34 I CB 1.560 39.633 38.000 0.121 0.000 1.289 34 I HN 0.537 nan 8.210 nan 0.000 0.441 35 N N 4.744 123.682 118.700 0.397 0.000 2.285 35 N HA 0.059 4.801 4.740 0.004 0.000 0.278 35 N C 0.473 176.061 175.510 0.130 0.000 1.289 35 N CA -0.020 53.149 53.050 0.199 0.000 0.934 35 N CB 0.158 38.630 38.487 -0.024 0.000 1.048 35 N HN 0.697 nan 8.380 nan 0.000 0.499 36 E N -0.696 119.540 120.200 0.061 0.000 2.051 36 E HA -0.059 4.294 4.350 0.004 0.000 0.189 36 E C 0.565 177.184 176.600 0.033 0.000 0.979 36 E CA 0.674 57.098 56.400 0.041 0.000 0.803 36 E CB -0.126 29.585 29.700 0.018 0.000 0.761 36 E HN 0.587 nan 8.360 nan 0.000 0.451 37 E N 1.319 121.535 120.200 0.026 0.000 2.381 37 E HA -0.080 4.273 4.350 0.004 0.000 0.198 37 E C -0.252 176.368 176.600 0.034 0.000 1.204 37 E CA -0.183 56.231 56.400 0.024 0.000 0.998 37 E CB -0.265 29.445 29.700 0.017 0.000 1.080 37 E HN 0.155 nan 8.360 nan 0.000 0.481 38 N N 1.243 119.970 118.700 0.045 0.000 2.690 38 N HA -0.210 4.533 4.740 0.004 0.000 0.249 38 N C -0.967 174.569 175.510 0.045 0.000 1.125 38 N CA 1.184 54.261 53.050 0.045 0.000 0.794 38 N CB -0.780 37.719 38.487 0.021 0.000 1.152 38 N HN 0.397 nan 8.380 nan 0.000 0.571 39 E N -0.298 119.944 120.200 0.070 0.000 2.174 39 E HA 0.475 4.828 4.350 0.004 0.000 0.282 39 E C 0.858 177.538 176.600 0.134 0.000 0.992 39 E CA -0.250 56.192 56.400 0.070 0.000 0.803 39 E CB 0.776 30.519 29.700 0.070 0.000 1.090 39 E HN 0.305 nan 8.360 nan 0.000 0.396 40 G N 2.013 110.839 108.800 0.044 0.000 2.380 40 G HA2 0.154 4.117 3.960 0.004 0.000 0.242 40 G HA3 0.154 4.117 3.960 0.004 0.000 0.242 40 G C 0.054 175.019 174.900 0.109 0.000 1.298 40 G CA -0.073 45.032 45.100 0.008 0.000 0.878 40 G HN 0.678 nan 8.290 nan 0.000 0.542 41 F N -1.065 118.876 119.950 -0.015 0.000 2.880 41 F HA 0.568 5.097 4.527 0.002 0.000 0.346 41 F C 0.273 176.066 175.800 -0.011 0.000 1.054 41 F CA -1.210 56.786 58.000 -0.007 0.000 1.151 41 F CB 0.181 39.167 39.000 -0.022 0.000 1.066 41 F HN 0.518 nan 8.300 nan 0.000 0.566 42 c N 0.566 118.745 118.600 -0.701 0.000 3.311 42 c HA 0.789 5.362 4.570 0.004 0.000 0.325 42 c C 0.567 174.447 174.090 -0.350 0.000 1.352 42 c CA -0.510 55.526 56.329 -0.487 0.000 1.308 42 c CB 1.209 43.317 42.510 -0.671 0.000 1.619 42 c HN 0.684 nan 8.230 nan 0.000 0.469 43 G N -0.036 108.668 108.800 -0.161 0.000 2.601 43 G HA2 0.821 4.783 3.960 0.004 0.000 0.317 43 G HA3 0.821 4.783 3.960 0.004 0.000 0.317 43 G C -0.368 174.502 174.900 -0.050 0.000 1.246 43 G CA 0.154 45.229 45.100 -0.041 0.000 1.012 43 G HN 1.321 nan 8.290 nan 0.000 0.494 44 G N -2.013 106.806 108.800 0.032 0.000 2.682 44 G HA2 0.571 4.533 3.960 0.004 0.000 0.290 44 G HA3 0.571 4.533 3.960 0.004 0.000 0.290 44 G C -1.359 173.613 174.900 0.121 0.000 1.425 44 G CA -0.379 44.756 45.100 0.058 0.000 0.807 44 G HN 0.655 nan 8.290 nan 0.000 0.482 45 T N 0.958 115.596 114.554 0.141 0.000 2.812 45 T HA 0.447 4.799 4.350 0.004 0.000 0.282 45 T C 0.189 174.997 174.700 0.180 0.000 0.990 45 T CA -0.179 62.029 62.100 0.181 0.000 0.960 45 T CB 1.211 70.178 68.868 0.166 0.000 0.948 45 T HN 0.407 nan 8.240 nan 0.000 0.438 46 I N 4.065 124.757 120.570 0.203 0.000 2.517 46 I HA 0.077 4.249 4.170 0.004 0.000 0.285 46 I C 1.088 177.313 176.117 0.179 0.000 1.106 46 I CA 0.124 61.538 61.300 0.189 0.000 1.402 46 I CB 0.517 38.628 38.000 0.185 0.000 1.399 46 I HN 0.600 nan 8.210 nan 0.000 0.535 47 L N 5.198 126.539 121.223 0.197 0.000 2.515 47 L HA 0.185 4.528 4.340 0.004 0.000 0.223 47 L C 0.830 177.825 176.870 0.209 0.000 1.079 47 L CA 0.171 55.117 54.840 0.177 0.000 0.857 47 L CB -0.208 41.958 42.059 0.177 0.000 1.050 47 L HN 0.827 nan 8.230 nan 0.000 0.476 48 S N -1.769 114.110 115.700 0.297 0.000 2.680 48 S HA 0.067 4.540 4.470 0.004 0.000 0.276 48 S C 0.394 175.218 174.600 0.374 0.000 1.189 48 S CA -0.262 58.170 58.200 0.386 0.000 0.909 48 S CB 0.899 64.305 63.200 0.342 0.000 1.227 48 S HN 0.217 nan 8.310 nan 0.000 0.501 49 E N 0.229 120.517 120.200 0.146 0.000 2.204 49 E HA -0.036 4.317 4.350 0.004 0.000 0.194 49 E C 0.727 177.066 176.600 -0.436 0.000 0.989 49 E CA 1.139 57.333 56.400 -0.344 0.000 0.824 49 E CB -0.430 28.881 29.700 -0.649 0.000 0.756 49 E HN 0.540 nan 8.360 nan 0.000 0.477 50 F N -0.446 119.458 119.950 -0.076 0.000 2.731 50 F HA 0.290 4.819 4.527 0.004 0.000 0.298 50 F C 0.006 175.552 175.800 -0.423 0.000 1.106 50 F CA -0.079 57.737 58.000 -0.306 0.000 1.329 50 F CB 0.513 39.232 39.000 -0.469 0.000 1.100 50 F HN -0.132 nan 8.300 nan 0.000 0.592 51 Y N 0.384 120.792 120.300 0.181 0.000 2.425 51 Y HA 0.548 5.100 4.550 0.004 0.000 0.344 51 Y C -0.234 175.738 175.900 0.121 0.000 0.969 51 Y CA -1.410 56.776 58.100 0.143 0.000 1.052 51 Y CB 1.645 40.183 38.460 0.130 0.000 1.215 51 Y HN -0.368 nan 8.280 nan 0.000 0.451 52 I N 4.319 125.056 120.570 0.279 0.000 2.474 52 I HA 0.285 4.457 4.170 0.004 0.000 0.294 52 I C -0.776 175.466 176.117 0.209 0.000 1.005 52 I CA -0.933 60.491 61.300 0.207 0.000 1.113 52 I CB 1.654 39.749 38.000 0.158 0.000 1.289 52 I HN 0.438 nan 8.210 nan 0.000 0.436 53 L N 5.539 126.870 121.223 0.180 0.000 2.312 53 L HA 0.679 5.022 4.340 0.004 0.000 0.281 53 L C 0.074 177.015 176.870 0.119 0.000 1.070 53 L CA 0.812 55.752 54.840 0.167 0.000 0.805 53 L CB 1.441 43.602 42.059 0.169 0.000 1.174 53 L HN 0.838 nan 8.230 nan 0.000 0.434 54 T N 3.024 117.629 114.554 0.086 0.000 2.645 54 T HA 0.797 5.150 4.350 0.004 0.000 0.300 54 T C -1.434 173.231 174.700 -0.058 0.000 1.210 54 T CA -0.093 62.008 62.100 0.002 0.000 1.034 54 T CB 1.061 69.902 68.868 -0.045 0.000 1.537 54 T HN 0.873 nan 8.240 nan 0.000 0.492 55 A N 0.670 123.391 122.820 -0.164 0.000 2.309 55 A HA 0.732 5.055 4.320 0.004 0.000 0.298 55 A C 1.463 178.812 177.584 -0.392 0.000 1.165 55 A CA 0.207 52.094 52.037 -0.251 0.000 0.821 55 A CB 0.404 19.233 19.000 -0.286 0.000 1.102 55 A HN 1.248 nan 8.150 nan 0.000 0.500 56 A N 1.339 123.881 122.820 -0.463 0.000 2.024 56 A HA -0.186 4.136 4.320 0.004 0.000 0.220 56 A C 1.769 178.903 177.584 -0.751 0.000 1.164 56 A CA 1.878 53.542 52.037 -0.623 0.000 0.643 56 A CB -0.962 17.544 19.000 -0.823 0.000 0.806 56 A HN 1.089 nan 8.150 nan 0.000 0.451 57 H N -2.291 116.303 119.070 -0.793 0.000 2.529 57 H HA -0.022 4.536 4.556 0.004 0.000 0.277 57 H C 1.761 177.079 175.328 -0.016 0.000 0.999 57 H CA 1.180 56.995 56.048 -0.388 0.000 1.256 57 H CB -0.644 28.898 29.762 -0.367 0.000 1.402 57 H HN 0.412 nan 8.280 nan 0.000 0.566 58 c N 1.325 119.597 118.600 -0.546 0.000 2.432 58 c HA 0.012 4.584 4.570 0.004 0.000 0.280 58 c C 2.937 176.981 174.090 -0.077 0.000 1.353 58 c CA 0.213 56.392 56.329 -0.250 0.000 1.766 58 c CB -0.919 41.370 42.510 -0.368 0.000 1.924 58 c HN 0.536 nan 8.230 nan 0.000 0.509 59 L N -1.170 119.933 121.223 -0.199 0.000 2.275 59 L HA -0.110 4.232 4.340 0.004 0.000 0.215 59 L C 0.599 177.294 176.870 -0.292 0.000 1.119 59 L CA 1.230 55.913 54.840 -0.262 0.000 0.790 59 L CB -0.598 41.239 42.059 -0.370 0.000 0.919 59 L HN 0.403 nan 8.230 nan 0.000 0.443 60 Y N 0.971 121.278 120.300 0.010 0.000 2.826 60 Y HA 0.455 5.007 4.550 0.004 0.000 0.371 60 Y C 1.134 177.037 175.900 0.004 0.000 1.252 60 Y CA -0.965 57.157 58.100 0.038 0.000 1.813 60 Y CB -0.725 37.788 38.460 0.088 0.000 1.913 60 Y HN 0.034 nan 8.280 nan 0.000 0.447 61 A N 1.168 123.819 122.820 -0.282 0.000 2.583 61 A HA -0.227 4.096 4.320 0.004 0.000 0.254 61 A C 1.276 178.859 177.584 -0.001 0.000 0.960 61 A CA 0.648 52.541 52.037 -0.240 0.000 0.904 61 A CB 0.197 18.894 19.000 -0.506 0.000 0.827 61 A HN 0.842 nan 8.150 nan 0.000 0.450 62 K N 1.045 121.458 120.400 0.021 0.000 2.262 62 K HA 0.029 4.352 4.320 0.004 0.000 0.200 62 K C 0.418 177.061 176.600 0.073 0.000 1.049 62 K CA 0.909 57.225 56.287 0.049 0.000 0.979 62 K CB 0.187 32.698 32.500 0.017 0.000 0.773 62 K HN 0.734 nan 8.250 nan 0.000 0.474 63 R N 0.743 121.290 120.500 0.078 0.000 2.451 63 R HA 0.328 4.671 4.340 0.004 0.000 0.307 63 R C -1.201 175.189 176.300 0.150 0.000 0.965 63 R CA -0.618 55.503 56.100 0.035 0.000 0.865 63 R CB 1.126 31.426 30.300 0.000 0.000 1.174 63 R HN -0.051 nan 8.270 nan 0.000 0.455 64 F N -0.727 119.250 119.950 0.044 0.000 2.686 64 F HA 0.655 5.184 4.527 0.002 0.000 0.311 64 F C -1.249 174.614 175.800 0.105 0.000 1.128 64 F CA -1.228 56.844 58.000 0.119 0.000 0.946 64 F CB 1.618 40.789 39.000 0.286 0.000 1.336 64 F HN 0.111 nan 8.300 nan 0.000 0.457 65 K N 0.769 121.339 120.400 0.284 0.000 2.378 65 K HA 0.818 5.140 4.320 0.004 0.000 0.244 65 K C -1.786 174.980 176.600 0.277 0.000 1.039 65 K CA -1.345 55.032 56.287 0.150 0.000 0.863 65 K CB 2.783 35.332 32.500 0.081 0.000 1.326 65 K HN 0.506 nan 8.250 nan 0.000 0.460 66 V N 1.719 121.749 119.914 0.193 0.000 2.409 66 V HA 0.381 4.504 4.120 0.004 0.000 0.291 66 V C -0.321 175.862 176.094 0.148 0.000 1.020 66 V CA -0.797 61.609 62.300 0.177 0.000 0.848 66 V CB 1.300 33.222 31.823 0.165 0.000 0.990 66 V HN 0.578 nan 8.190 nan 0.000 0.430 67 R N 3.377 123.934 120.500 0.096 0.000 2.368 67 R HA 0.785 5.128 4.340 0.004 0.000 0.302 67 R C -0.777 175.577 176.300 0.090 0.000 1.002 67 R CA -0.330 55.818 56.100 0.080 0.000 0.929 67 R CB 1.828 32.130 30.300 0.002 0.000 1.073 67 R HN 0.690 nan 8.270 nan 0.000 0.464 68 V N 0.324 120.305 119.914 0.111 0.000 3.074 68 V HA 0.787 4.909 4.120 0.004 0.000 0.314 68 V C 0.603 176.749 176.094 0.086 0.000 1.117 68 V CA 0.113 62.472 62.300 0.099 0.000 1.014 68 V CB 1.515 33.392 31.823 0.089 0.000 1.057 68 V HN 0.952 nan 8.190 nan 0.000 0.438 69 G N 1.109 109.952 108.800 0.071 0.000 2.179 69 G HA2 -0.221 3.741 3.960 0.004 0.000 0.260 69 G HA3 -0.221 3.741 3.960 0.004 0.000 0.260 69 G C -0.063 174.873 174.900 0.060 0.000 0.977 69 G CA 0.530 45.659 45.100 0.049 0.000 0.641 69 G HN 1.128 nan 8.290 nan 0.000 0.533 70 D N -0.736 119.729 120.400 0.109 0.000 2.283 70 D HA 0.729 5.371 4.640 0.004 0.000 0.248 70 D C 1.418 177.893 176.300 0.291 0.000 1.072 70 D CA -0.395 53.698 54.000 0.156 0.000 0.929 70 D CB 0.607 41.449 40.800 0.070 0.000 1.182 70 D HN 0.235 nan 8.370 nan 0.000 0.433 71 R N 0.822 121.472 120.500 0.250 0.000 2.676 71 R HA 0.162 4.505 4.340 0.004 0.000 0.241 71 R C -0.343 176.112 176.300 0.258 0.000 0.964 71 R CA -0.269 55.955 56.100 0.207 0.000 1.054 71 R CB 0.545 30.871 30.300 0.043 0.000 1.603 71 R HN 0.231 nan 8.270 nan 0.000 0.577 72 N N 0.619 119.443 118.700 0.207 0.000 2.549 72 N HA 0.017 4.760 4.740 0.004 0.000 0.281 72 N C 0.236 175.799 175.510 0.087 0.000 1.084 72 N CA 0.014 53.152 53.050 0.147 0.000 0.862 72 N CB 1.847 40.380 38.487 0.077 0.000 1.333 72 N HN 0.024 nan 8.380 nan 0.000 0.523 73 T N -0.425 114.168 114.554 0.065 0.000 3.113 73 T HA 0.066 4.418 4.350 0.004 0.000 0.263 73 T C 0.992 175.689 174.700 -0.005 0.000 1.143 73 T CA 0.960 63.041 62.100 -0.032 0.000 1.090 73 T CB 0.106 68.907 68.868 -0.111 0.000 0.922 73 T HN 0.494 nan 8.240 nan 0.000 0.521 74 E N 0.991 121.205 120.200 0.023 0.000 2.318 74 E HA 0.051 4.404 4.350 0.004 0.000 0.193 74 E C 0.752 177.360 176.600 0.014 0.000 0.998 74 E CA 0.166 56.577 56.400 0.018 0.000 0.859 74 E CB 0.261 29.976 29.700 0.026 0.000 0.812 74 E HN 0.778 nan 8.360 nan 0.000 0.492 75 Q N 0.576 120.386 119.800 0.017 0.000 2.312 75 Q HA 0.428 4.771 4.340 0.004 0.000 0.263 75 Q C -0.488 175.517 176.000 0.008 0.000 0.995 75 Q CA -0.462 55.349 55.803 0.012 0.000 0.853 75 Q CB 2.309 31.056 28.738 0.014 0.000 1.300 75 Q HN -0.091 nan 8.270 nan 0.000 0.448 79 G N -0.183 108.621 108.800 0.006 0.000 2.231 79 G HA2 -0.129 3.833 3.960 0.004 0.000 0.206 79 G HA3 -0.129 3.833 3.960 0.004 0.000 0.206 79 G C 0.306 175.219 174.900 0.023 0.000 0.996 79 G CA 1.234 46.342 45.100 0.013 0.000 0.645 79 G HN 1.157 nan 8.290 nan 0.000 0.498 80 E N 0.756 120.967 120.200 0.018 0.000 2.360 80 E HA 0.573 4.926 4.350 0.004 0.000 0.269 80 E C -0.050 176.563 176.600 0.022 0.000 1.022 80 E CA 0.169 56.583 56.400 0.024 0.000 0.887 80 E CB 0.959 30.666 29.700 0.012 0.000 0.990 80 E HN 1.233 nan 8.360 nan 0.000 0.426 81 A N 3.930 126.777 122.820 0.044 0.000 2.517 81 A HA 0.462 4.784 4.320 0.004 0.000 0.297 81 A C -1.250 176.379 177.584 0.075 0.000 1.050 81 A CA -0.767 51.292 52.037 0.037 0.000 0.694 81 A CB 1.771 20.809 19.000 0.065 0.000 1.277 81 A HN 0.423 nan 8.150 nan 0.000 0.400 82 V N 3.375 123.279 119.914 -0.017 0.000 2.532 82 V HA 0.498 4.620 4.120 0.004 0.000 0.295 82 V C -0.343 175.680 176.094 -0.118 0.000 1.041 82 V CA -0.422 61.883 62.300 0.009 0.000 0.926 82 V CB 1.509 33.326 31.823 -0.009 0.000 0.992 82 V HN 0.887 nan 8.190 nan 0.000 0.457 83 H N 2.612 121.684 119.070 0.003 0.000 2.609 83 H HA 0.393 4.952 4.556 0.004 0.000 0.344 83 H C -0.625 174.696 175.328 -0.011 0.000 1.040 83 H CA -0.597 55.447 56.048 -0.006 0.000 1.216 83 H CB 2.089 31.850 29.762 -0.002 0.000 1.529 83 H HN 0.696 nan 8.280 nan 0.000 0.519 84 E N 1.803 122.031 120.200 0.047 0.000 2.383 84 E HA 0.172 4.524 4.350 0.004 0.000 0.264 84 E C -0.255 176.339 176.600 -0.009 0.000 1.050 84 E CA -0.487 55.907 56.400 -0.010 0.000 0.896 84 E CB 1.521 31.197 29.700 -0.039 0.000 0.982 84 E HN 0.168 nan 8.360 nan 0.000 0.424 85 V N 2.937 122.790 119.914 -0.101 0.000 2.432 85 V HA -0.012 4.111 4.120 0.004 0.000 0.275 85 V C 1.231 177.266 176.094 -0.097 0.000 1.043 85 V CA 0.134 62.370 62.300 -0.106 0.000 0.925 85 V CB 1.142 32.822 31.823 -0.237 0.000 0.985 85 V HN 0.818 nan 8.190 nan 0.000 0.466 86 E N 4.199 124.366 120.200 -0.055 0.000 2.060 86 E HA 0.036 4.388 4.350 0.004 0.000 0.189 86 E C -0.018 176.551 176.600 -0.052 0.000 0.974 86 E CA 0.802 57.169 56.400 -0.056 0.000 0.808 86 E CB 0.646 30.312 29.700 -0.057 0.000 0.768 86 E HN 0.497 nan 8.360 nan 0.000 0.453 87 V N 1.311 121.204 119.914 -0.034 0.000 2.808 87 V HA 0.285 4.407 4.120 0.004 0.000 0.308 87 V C -0.935 175.179 176.094 0.033 0.000 1.099 87 V CA -0.873 61.423 62.300 -0.006 0.000 0.920 87 V CB 2.128 33.951 31.823 0.001 0.000 1.014 87 V HN -0.031 nan 8.190 nan 0.000 0.425 88 V N 5.892 125.833 119.914 0.045 0.000 2.378 88 V HA 0.524 4.646 4.120 0.004 0.000 0.288 88 V C -0.319 175.834 176.094 0.097 0.000 1.016 88 V CA -0.333 62.022 62.300 0.092 0.000 0.840 88 V CB 1.585 33.466 31.823 0.096 0.000 0.994 88 V HN 0.707 nan 8.190 nan 0.000 0.431 89 I N 4.963 125.611 120.570 0.129 0.000 2.361 89 I HA 0.380 4.553 4.170 0.004 0.000 0.282 89 I C 0.282 176.562 176.117 0.271 0.000 1.075 89 I CA -0.195 61.187 61.300 0.136 0.000 1.205 89 I CB 0.734 38.753 38.000 0.031 0.000 1.406 89 I HN 0.512 nan 8.210 nan 0.000 0.481 90 K N 4.675 125.213 120.400 0.231 0.000 2.174 90 K HA 0.193 4.516 4.320 0.004 0.000 0.275 90 K C 0.153 176.948 176.600 0.325 0.000 1.015 90 K CA -0.610 55.814 56.287 0.228 0.000 0.933 90 K CB 0.710 33.292 32.500 0.138 0.000 1.025 90 K HN 0.443 nan 8.250 nan 0.000 0.463 91 H N 3.909 123.047 119.070 0.113 0.000 3.046 91 H HA -0.065 4.493 4.556 0.004 0.000 0.303 91 H C 0.758 176.133 175.328 0.079 0.000 1.002 91 H CA 1.060 57.089 56.048 -0.032 0.000 1.460 91 H CB 0.528 30.007 29.762 -0.472 0.000 1.493 91 H HN 0.827 nan 8.280 nan 0.000 0.559 92 N N 3.992 122.763 118.700 0.119 0.000 2.443 92 N HA -0.128 4.615 4.740 0.004 0.000 0.184 92 N C 0.756 176.331 175.510 0.108 0.000 1.037 92 N CA 0.500 53.625 53.050 0.126 0.000 0.896 92 N CB 0.151 38.677 38.487 0.064 0.000 0.959 92 N HN 0.477 nan 8.380 nan 0.000 0.442 93 R N -0.505 120.083 120.500 0.146 0.000 2.334 93 R HA 0.129 4.471 4.340 0.004 0.000 0.216 93 R C -0.273 175.982 176.300 -0.076 0.000 0.905 93 R CA -0.419 55.538 56.100 -0.239 0.000 1.064 93 R CB -0.003 29.643 30.300 -1.091 0.000 1.046 93 R HN 0.167 nan 8.270 nan 0.000 0.508 94 F N 1.431 121.387 119.950 0.011 0.000 2.506 94 F HA 0.145 4.674 4.527 0.004 0.000 0.351 94 F C 0.231 176.037 175.800 0.009 0.000 1.136 94 F CA 0.610 58.638 58.000 0.046 0.000 1.298 94 F CB 1.046 40.079 39.000 0.056 0.000 1.145 94 F HN -0.238 nan 8.300 nan 0.000 0.593 95 T N 4.401 118.141 114.554 -1.356 0.000 3.012 95 T HA 0.243 4.595 4.350 0.004 0.000 0.330 95 T C 0.308 174.236 174.700 -1.287 0.000 1.321 95 T CA -0.775 60.636 62.100 -1.149 0.000 1.067 95 T CB 1.503 70.100 68.868 -0.453 0.000 1.235 95 T HN 0.746 nan 8.240 nan 0.000 0.479 96 K N 1.531 121.394 120.400 -0.895 0.000 2.211 96 K HA -0.037 4.285 4.320 0.004 0.000 0.203 96 K C 2.015 178.505 176.600 -0.183 0.000 1.050 96 K CA 1.389 57.407 56.287 -0.448 0.000 0.945 96 K CB 0.061 32.407 32.500 -0.258 0.000 0.732 96 K HN 0.737 nan 8.250 nan 0.000 0.451 97 E N 0.510 120.574 120.200 -0.227 0.000 2.097 97 E HA -0.243 4.109 4.350 0.004 0.000 0.196 97 E C 1.387 177.917 176.600 -0.118 0.000 1.000 97 E CA 2.021 58.337 56.400 -0.139 0.000 0.804 97 E CB 0.083 29.708 29.700 -0.125 0.000 0.740 97 E HN 0.444 nan 8.360 nan 0.000 0.454 98 T N -4.374 110.096 114.554 -0.140 0.000 2.969 98 T HA 0.012 4.365 4.350 0.004 0.000 0.250 98 T C 0.540 175.225 174.700 -0.025 0.000 1.021 98 T CA 0.279 62.330 62.100 -0.081 0.000 1.003 98 T CB -0.174 68.673 68.868 -0.036 0.000 1.040 98 T HN 0.257 nan 8.240 nan 0.000 0.492 99 Y N 1.282 121.396 120.300 -0.311 0.000 4.753 99 Y HA -0.166 4.386 4.550 0.003 0.000 0.232 99 Y C 0.421 176.382 175.900 0.102 0.000 1.029 99 Y CA 0.348 58.382 58.100 -0.111 0.000 1.996 99 Y CB -2.208 36.045 38.460 -0.344 0.000 1.602 99 Y HN 0.401 nan 8.280 nan 0.000 0.621 100 D N -0.559 119.924 120.400 0.137 0.000 2.368 100 D HA 0.190 4.832 4.640 0.004 0.000 0.240 100 D C 0.583 177.076 176.300 0.321 0.000 1.169 100 D CA 0.447 54.557 54.000 0.183 0.000 0.906 100 D CB 0.074 40.981 40.800 0.178 0.000 1.187 100 D HN 0.066 nan 8.370 nan 0.000 0.435 101 F N -0.107 119.904 119.950 0.102 0.000 3.074 101 F HA -0.239 4.290 4.527 0.004 0.000 0.287 101 F C 0.495 176.211 175.800 -0.141 0.000 0.932 101 F CA 0.372 58.296 58.000 -0.126 0.000 0.995 101 F CB -1.253 37.543 39.000 -0.339 0.000 0.966 101 F HN 0.291 nan 8.300 nan 0.000 0.721 102 D N 2.187 122.651 120.400 0.107 0.000 2.551 102 D HA 0.437 5.079 4.640 0.004 0.000 0.223 102 D C 0.024 176.215 176.300 -0.182 0.000 1.144 102 D CA 0.434 54.464 54.000 0.051 0.000 1.025 102 D CB -0.026 40.912 40.800 0.230 0.000 1.085 102 D HN 0.444 nan 8.370 nan 0.000 0.506 103 I N 0.741 121.121 120.570 -0.316 0.000 2.841 103 I HA 0.655 4.828 4.170 0.004 0.000 0.298 103 I C -1.952 174.042 176.117 -0.204 0.000 1.304 103 I CA -0.612 60.489 61.300 -0.332 0.000 1.019 103 I CB 1.811 39.422 38.000 -0.650 0.000 1.282 103 I HN 0.255 nan 8.210 nan 0.000 0.432 104 A N 5.401 128.237 122.820 0.027 0.000 2.605 104 A HA 0.735 5.058 4.320 0.004 0.000 0.294 104 A C -2.138 175.629 177.584 0.305 0.000 1.062 104 A CA -0.445 51.744 52.037 0.253 0.000 0.682 104 A CB 1.830 20.887 19.000 0.095 0.000 1.278 104 A HN 0.389 nan 8.150 nan 0.000 0.410 105 V N 1.954 122.069 119.914 0.335 0.000 2.555 105 V HA 0.550 4.673 4.120 0.004 0.000 0.302 105 V C -0.568 175.671 176.094 0.240 0.000 1.038 105 V CA -0.415 62.031 62.300 0.244 0.000 0.887 105 V CB 1.545 33.442 31.823 0.122 0.000 0.991 105 V HN 0.724 nan 8.190 nan 0.000 0.434 106 L N 4.837 126.218 121.223 0.263 0.000 2.307 106 L HA 0.650 4.992 4.340 0.004 0.000 0.284 106 L C 0.114 177.108 176.870 0.206 0.000 1.023 106 L CA -0.553 54.419 54.840 0.219 0.000 0.810 106 L CB 1.430 43.613 42.059 0.207 0.000 1.231 106 L HN 0.531 nan 8.230 nan 0.000 0.423 107 R N 3.054 123.601 120.500 0.080 0.000 2.297 107 R HA 0.572 4.914 4.340 0.004 0.000 0.308 107 R C -0.885 175.370 176.300 -0.075 0.000 1.029 107 R CA -0.597 55.389 56.100 -0.190 0.000 0.929 107 R CB 0.929 31.076 30.300 -0.256 0.000 1.046 107 R HN 0.601 nan 8.270 nan 0.000 0.461 108 L N 4.471 125.675 121.223 -0.032 0.000 2.399 108 L HA 0.230 4.573 4.340 0.004 0.000 0.266 108 L C 1.380 178.327 176.870 0.129 0.000 1.114 108 L CA -0.251 54.631 54.840 0.070 0.000 0.804 108 L CB 1.192 43.291 42.059 0.066 0.000 1.146 108 L HN 0.667 nan 8.230 nan 0.000 0.451 109 K N -0.011 120.451 120.400 0.102 0.000 2.116 109 K HA -0.011 4.311 4.320 0.004 0.000 0.203 109 K C 0.380 177.084 176.600 0.174 0.000 1.052 109 K CA 0.950 57.288 56.287 0.084 0.000 0.952 109 K CB 0.062 32.579 32.500 0.028 0.000 0.729 109 K HN 0.778 nan 8.250 nan 0.000 0.446 110 T N 0.388 115.064 114.554 0.204 0.000 2.863 110 T HA 0.356 4.709 4.350 0.004 0.000 0.285 110 T C -2.849 171.923 174.700 0.119 0.000 1.009 110 T CA -2.523 59.688 62.100 0.184 0.000 0.989 110 T CB 2.172 71.077 68.868 0.062 0.000 1.004 110 T HN -0.180 nan 8.240 nan 0.000 0.455 111 P HA 0.306 nan 4.420 nan 0.000 0.275 111 P C -0.069 177.046 177.300 -0.310 0.000 1.227 111 P CA -0.585 62.093 63.100 -0.702 0.000 0.781 111 P CB 0.702 31.777 31.700 -1.041 0.000 0.906 112 I N 1.901 122.180 120.570 -0.485 0.000 2.618 112 I HA 0.023 4.195 4.170 0.004 0.000 0.284 112 I C 0.893 176.714 176.117 -0.494 0.000 1.146 112 I CA 0.664 61.727 61.300 -0.396 0.000 1.425 112 I CB -0.014 37.763 38.000 -0.373 0.000 1.383 112 I HN 0.218 nan 8.210 nan 0.000 0.562 113 T N 7.063 121.457 114.554 -0.267 0.000 2.733 113 T HA 0.349 4.702 4.350 0.004 0.000 0.294 113 T C -0.122 174.507 174.700 -0.119 0.000 0.956 113 T CA -0.348 61.590 62.100 -0.271 0.000 0.987 113 T CB 0.046 68.846 68.868 -0.113 0.000 0.920 113 T HN 0.078 nan 8.240 nan 0.000 0.470 114 F N 4.832 124.765 119.950 -0.030 0.000 2.471 114 F HA 0.525 5.054 4.527 0.003 0.000 0.353 114 F C 1.329 177.119 175.800 -0.016 0.000 1.113 114 F CA -0.823 57.165 58.000 -0.020 0.000 1.262 114 F CB 0.377 39.371 39.000 -0.011 0.000 1.146 114 F HN 0.564 nan 8.300 nan 0.000 0.578 115 R N 1.681 122.296 120.500 0.191 0.000 2.921 115 R HA 0.464 4.806 4.340 0.004 0.000 0.268 115 R C -1.187 175.136 176.300 0.038 0.000 1.008 115 R CA -1.204 54.948 56.100 0.086 0.000 0.876 115 R CB 0.631 30.968 30.300 0.060 0.000 1.395 115 R HN 0.405 nan 8.270 nan 0.000 0.443 116 M N 2.758 122.365 119.600 0.010 0.000 2.286 116 M HA 0.079 4.561 4.480 0.004 0.000 0.365 116 M C -0.206 176.071 176.300 -0.038 0.000 1.443 116 M CA 1.092 56.379 55.300 -0.022 0.000 0.951 116 M CB -0.700 31.888 32.600 -0.020 0.000 1.961 116 M HN 0.723 nan 8.290 nan 0.000 0.468 117 N N 2.052 120.698 118.700 -0.090 0.000 2.878 117 N HA -0.141 4.601 4.740 0.004 0.000 0.247 117 N C -1.363 174.085 175.510 -0.104 0.000 1.021 117 N CA 1.058 54.032 53.050 -0.127 0.000 0.873 117 N CB -1.270 37.168 38.487 -0.082 0.000 1.128 117 N HN 0.517 nan 8.380 nan 0.000 0.571 118 V N -0.227 119.652 119.914 -0.058 0.000 2.498 118 V HA 0.830 4.953 4.120 0.004 0.000 0.283 118 V C -0.132 175.963 176.094 0.001 0.000 1.015 118 V CA -0.275 62.034 62.300 0.016 0.000 0.867 118 V CB 1.660 33.553 31.823 0.117 0.000 1.025 118 V HN 0.362 nan 8.190 nan 0.000 0.441 119 A N 6.447 129.176 122.820 -0.151 0.000 2.604 119 A HA 1.033 5.355 4.320 0.004 0.000 0.295 119 A C -3.309 174.123 177.584 -0.253 0.000 1.067 119 A CA -1.386 50.390 52.037 -0.435 0.000 0.683 119 A CB 2.546 21.387 19.000 -0.265 0.000 1.281 119 A HN 0.455 nan 8.150 nan 0.000 0.407 120 P HA 0.544 nan 4.420 nan 0.000 0.281 120 P C -0.234 177.109 177.300 0.072 0.000 1.249 120 P CA -0.056 62.986 63.100 -0.096 0.000 0.810 120 P CB 1.540 33.140 31.700 -0.167 0.000 1.008 121 A N 1.554 124.390 122.820 0.027 0.000 2.271 121 A HA 0.455 4.778 4.320 0.004 0.000 0.288 121 A C -0.012 177.462 177.584 -0.184 0.000 1.094 121 A CA -0.398 51.455 52.037 -0.307 0.000 0.828 121 A CB 0.003 18.651 19.000 -0.586 0.000 1.091 121 A HN 0.625 nan 8.150 nan 0.000 0.493 122 C N 1.063 120.205 119.300 -0.262 0.000 2.452 122 C HA 0.496 4.959 4.460 0.004 0.000 0.379 122 C C 0.929 175.977 174.990 0.098 0.000 1.275 122 C CA -0.447 58.507 59.018 -0.107 0.000 2.056 122 C CB -0.932 26.643 27.740 -0.276 0.000 2.506 122 C HN 0.725 nan 8.230 nan 0.000 0.560 123 L N 1.823 123.132 121.223 0.144 0.000 2.600 123 L HA 0.408 4.750 4.340 0.004 0.000 0.221 123 L C 0.729 177.757 176.870 0.263 0.000 1.197 123 L CA -0.169 54.784 54.840 0.190 0.000 0.838 123 L CB 0.155 42.295 42.059 0.135 0.000 1.474 123 L HN 0.615 nan 8.230 nan 0.000 0.514 124 E N 0.418 120.665 120.200 0.077 0.000 2.204 124 E HA 0.134 4.486 4.350 0.004 0.000 0.276 124 E C 0.319 176.971 176.600 0.087 0.000 0.974 124 E CA -0.438 55.999 56.400 0.062 0.000 0.815 124 E CB 1.755 31.462 29.700 0.012 0.000 1.119 124 E HN 0.432 nan 8.360 nan 0.000 0.393 125 R N 3.099 123.631 120.500 0.052 0.000 2.070 125 R HA -0.157 4.185 4.340 0.004 0.000 0.233 125 R C 0.706 176.998 176.300 -0.013 0.000 1.137 125 R CA 2.033 58.145 56.100 0.020 0.000 0.945 125 R CB 0.043 30.350 30.300 0.013 0.000 0.845 125 R HN 0.491 nan 8.270 nan 0.000 0.430 126 D N -0.592 119.810 120.400 0.003 0.000 2.123 126 D HA -0.173 4.469 4.640 0.004 0.000 0.200 126 D C 1.454 177.730 176.300 -0.041 0.000 0.976 126 D CA 0.954 54.937 54.000 -0.028 0.000 0.831 126 D CB -0.610 40.182 40.800 -0.013 0.000 0.974 126 D HN 0.364 nan 8.370 nan 0.000 0.469 127 W N 2.151 123.346 121.300 -0.175 0.000 2.338 127 W HA -0.173 4.489 4.660 0.004 0.000 0.304 127 W C 2.332 178.668 176.519 -0.304 0.000 1.212 127 W CA 2.415 59.614 57.345 -0.243 0.000 1.264 127 W CB -0.208 29.091 29.460 -0.270 0.000 1.142 127 W HN -0.030 nan 8.180 nan 0.000 0.512 128 A N 0.168 122.849 122.820 -0.230 0.000 1.902 128 A HA -0.210 4.113 4.320 0.004 0.000 0.217 128 A C 1.916 179.223 177.584 -0.462 0.000 1.181 128 A CA 1.796 53.569 52.037 -0.439 0.000 0.623 128 A CB -0.821 18.082 19.000 -0.162 0.000 0.818 128 A HN 0.336 nan 8.150 nan 0.000 0.443 129 E N 0.589 120.595 120.200 -0.324 0.000 2.110 129 E HA -0.121 4.231 4.350 0.004 0.000 0.193 129 E C 1.734 178.117 176.600 -0.361 0.000 0.988 129 E CA 1.461 57.675 56.400 -0.311 0.000 0.804 129 E CB -0.386 29.188 29.700 -0.211 0.000 0.745 129 E HN 0.689 nan 8.360 nan 0.000 0.458 130 S N 0.315 115.783 115.700 -0.387 0.000 2.667 130 S HA 0.130 4.602 4.470 0.004 0.000 0.251 130 S C 1.064 175.379 174.600 -0.475 0.000 1.075 130 S CA -0.180 57.804 58.200 -0.359 0.000 1.130 130 S CB 0.069 63.110 63.200 -0.265 0.000 0.795 130 S HN 0.069 nan 8.310 nan 0.000 0.462 131 M N 0.379 119.610 119.600 -0.616 0.000 2.792 131 M HA -0.226 4.256 4.480 0.004 0.000 0.144 131 M C 1.298 177.040 176.300 -0.931 0.000 0.701 131 M CA 2.276 57.011 55.300 -0.941 0.000 0.545 131 M CB -3.259 28.924 32.600 -0.695 0.000 2.012 131 M HN 0.795 nan 8.290 nan 0.000 0.267 132 T N -2.511 111.693 114.554 -0.582 0.000 3.086 132 T HA 0.200 4.552 4.350 0.004 0.000 0.250 132 T C 0.878 175.415 174.700 -0.272 0.000 1.074 132 T CA -0.103 61.761 62.100 -0.394 0.000 0.988 132 T CB 0.399 69.088 68.868 -0.298 0.000 0.988 132 T HN 0.444 nan 8.240 nan 0.000 0.530 133 Q N 1.322 120.968 119.800 -0.256 0.000 2.471 133 Q HA 0.310 4.653 4.340 0.004 0.000 0.223 133 Q C 0.952 176.992 176.000 0.066 0.000 1.045 133 Q CA -0.067 55.706 55.803 -0.051 0.000 0.956 133 Q CB 1.034 29.799 28.738 0.045 0.000 1.249 133 Q HN 0.293 nan 8.270 nan 0.000 0.549 134 K N -0.065 120.392 120.400 0.094 0.000 2.062 134 K HA -0.059 4.263 4.320 0.004 0.000 0.205 134 K C 0.903 177.614 176.600 0.185 0.000 1.051 134 K CA 1.408 57.764 56.287 0.114 0.000 0.941 134 K CB 0.196 32.730 32.500 0.056 0.000 0.719 134 K HN 0.802 nan 8.250 nan 0.000 0.440 135 T N -2.832 111.818 114.554 0.161 0.000 2.883 135 T HA 0.659 5.012 4.350 0.004 0.000 0.301 135 T C -0.123 174.558 174.700 -0.032 0.000 1.158 135 T CA -0.926 61.190 62.100 0.026 0.000 1.007 135 T CB 2.249 71.118 68.868 0.002 0.000 1.186 135 T HN 0.113 nan 8.240 nan 0.000 0.499 136 G N 0.293 108.929 108.800 -0.273 0.000 2.816 136 G HA2 0.693 4.656 3.960 0.004 0.000 0.288 136 G HA3 0.693 4.656 3.960 0.004 0.000 0.288 136 G C -1.418 173.261 174.900 -0.368 0.000 1.334 136 G CA -0.980 43.880 45.100 -0.401 0.000 0.978 136 G HN 0.748 nan 8.290 nan 0.000 0.493 137 I N 0.840 121.170 120.570 -0.399 0.000 2.436 137 I HA 0.442 4.615 4.170 0.004 0.000 0.289 137 I C -0.303 175.710 176.117 -0.173 0.000 1.010 137 I CA -0.857 60.343 61.300 -0.167 0.000 1.098 137 I CB 1.010 39.031 38.000 0.036 0.000 1.266 137 I HN 0.258 nan 8.210 nan 0.000 0.434 138 V N 6.507 126.398 119.914 -0.038 0.000 2.769 138 V HA 0.863 4.985 4.120 0.004 0.000 0.312 138 V C -0.265 175.873 176.094 0.073 0.000 1.058 138 V CA -0.110 62.246 62.300 0.092 0.000 0.952 138 V CB 2.164 34.135 31.823 0.246 0.000 1.019 138 V HN 0.971 nan 8.190 nan 0.000 0.445 139 S N 3.345 119.093 115.700 0.080 0.000 2.556 139 S HA 1.012 5.485 4.470 0.004 0.000 0.271 139 S C -0.453 174.132 174.600 -0.024 0.000 1.135 139 S CA -0.141 58.059 58.200 0.001 0.000 0.858 139 S CB 1.669 64.860 63.200 -0.015 0.000 1.114 139 S HN 1.973 nan 8.310 nan 0.000 0.468 140 G N -0.133 108.590 108.800 -0.128 0.000 2.368 140 G HA2 0.492 4.455 3.960 0.004 0.000 0.293 140 G HA3 0.492 4.455 3.960 0.004 0.000 0.293 140 G C -1.183 173.570 174.900 -0.244 0.000 1.467 140 G CA -0.847 44.178 45.100 -0.125 0.000 0.804 140 G HN 0.554 nan 8.290 nan 0.000 0.535 141 F N 1.295 121.248 119.950 0.004 0.000 2.641 141 F HA 0.372 4.903 4.527 0.007 0.000 0.302 141 F C 1.885 177.694 175.800 0.015 0.000 1.098 141 F CA 0.158 58.162 58.000 0.007 0.000 1.318 141 F CB 0.659 39.659 39.000 0.001 0.000 1.035 141 F HN 0.634 nan 8.300 nan 0.000 0.551 142 G N 0.532 109.427 108.800 0.157 0.000 2.631 142 G HA2 0.173 4.136 3.960 0.004 0.000 0.271 142 G HA3 0.173 4.136 3.960 0.004 0.000 0.271 142 G C 0.156 175.113 174.900 0.096 0.000 1.302 142 G CA -0.754 44.414 45.100 0.114 0.000 1.002 142 G HN 0.151 nan 8.290 nan 0.000 0.519 143 R N -1.036 119.513 120.500 0.082 0.000 2.640 143 R HA 0.086 4.429 4.340 0.004 0.000 0.270 143 R C 1.396 177.737 176.300 0.069 0.000 1.024 143 R CA 0.861 57.009 56.100 0.079 0.000 1.085 143 R CB 0.217 30.561 30.300 0.074 0.000 0.963 143 R HN 0.658 nan 8.270 nan 0.000 0.426 144 T N -2.036 112.569 114.554 0.085 0.000 3.086 144 T HA 0.042 4.394 4.350 0.004 0.000 0.250 144 T C 0.553 175.329 174.700 0.126 0.000 1.074 144 T CA 0.163 62.312 62.100 0.082 0.000 0.988 144 T CB -0.061 68.852 68.868 0.075 0.000 0.988 144 T HN 0.639 nan 8.240 nan 0.000 0.530 148 K N 0.833 121.428 120.400 0.325 0.000 2.373 148 K HA 0.296 4.618 4.320 0.004 0.000 0.202 148 K C 0.547 177.292 176.600 0.240 0.000 1.025 148 K CA 0.364 56.819 56.287 0.281 0.000 1.115 148 K CB 1.465 34.116 32.500 0.253 0.000 0.858 148 K HN 0.152 nan 8.250 nan 0.000 0.525 149 G N 0.644 109.626 108.800 0.303 0.000 2.489 149 G HA2 0.121 4.084 3.960 0.004 0.000 0.271 149 G HA3 0.121 4.084 3.960 0.004 0.000 0.271 149 G C -0.507 174.458 174.900 0.108 0.000 1.427 149 G CA -0.429 44.768 45.100 0.161 0.000 1.057 149 G HN 0.106 nan 8.290 nan 0.000 0.532 150 E N -0.462 119.789 120.200 0.085 0.000 2.235 150 E HA 0.218 4.571 4.350 0.004 0.000 0.265 150 E C -0.284 176.365 176.600 0.082 0.000 0.940 150 E CA -0.520 55.924 56.400 0.074 0.000 0.819 150 E CB 1.597 31.331 29.700 0.057 0.000 1.206 150 E HN 0.413 nan 8.360 nan 0.000 0.409 151 Q N 0.718 120.568 119.800 0.085 0.000 2.414 151 Q HA 0.011 4.354 4.340 0.004 0.000 0.288 151 Q C -0.069 175.995 176.000 0.105 0.000 1.086 151 Q CA 0.434 56.298 55.803 0.101 0.000 0.943 151 Q CB 0.607 29.408 28.738 0.104 0.000 1.282 151 Q HN 0.303 nan 8.270 nan 0.000 0.438 152 S N 0.108 115.887 115.700 0.132 0.000 2.537 152 S HA 0.115 4.588 4.470 0.004 0.000 0.275 152 S C 1.171 175.887 174.600 0.193 0.000 1.272 152 S CA -0.232 58.047 58.200 0.132 0.000 1.050 152 S CB 0.990 64.252 63.200 0.104 0.000 0.961 152 S HN 0.695 nan 8.310 nan 0.000 0.496 153 T N 2.438 117.079 114.554 0.145 0.000 2.995 153 T HA 0.129 4.482 4.350 0.004 0.000 0.269 153 T C 0.631 175.479 174.700 0.247 0.000 1.091 153 T CA 0.384 62.575 62.100 0.152 0.000 1.128 153 T CB -0.126 68.792 68.868 0.084 0.000 0.891 153 T HN 0.538 nan 8.240 nan 0.000 0.492 154 R N 1.049 121.667 120.500 0.196 0.000 2.407 154 R HA 0.478 4.821 4.340 0.004 0.000 0.303 154 R C -0.687 175.611 176.300 -0.004 0.000 0.981 154 R CA -1.076 55.106 56.100 0.137 0.000 0.905 154 R CB 1.278 31.605 30.300 0.045 0.000 1.099 154 R HN 0.204 nan 8.270 nan 0.000 0.459 155 L N 3.325 124.405 121.223 -0.238 0.000 2.534 155 L HA 0.067 4.410 4.340 0.004 0.000 0.271 155 L C -0.225 176.434 176.870 -0.351 0.000 1.178 155 L CA 0.966 55.358 54.840 -0.746 0.000 0.907 155 L CB -0.036 41.581 42.059 -0.738 0.000 1.164 155 L HN 0.451 nan 8.230 nan 0.000 0.482 156 K N 6.100 126.317 120.400 -0.304 0.000 2.238 156 K HA 0.776 5.099 4.320 0.004 0.000 0.239 156 K C -0.675 175.843 176.600 -0.137 0.000 0.987 156 K CA -0.795 55.397 56.287 -0.160 0.000 0.857 156 K CB 1.931 34.379 32.500 -0.088 0.000 1.154 156 K HN 0.701 nan 8.250 nan 0.000 0.439 157 M N 0.102 119.653 119.600 -0.081 0.000 2.667 157 M HA 0.696 5.179 4.480 0.004 0.000 0.286 157 M C -1.652 174.638 176.300 -0.016 0.000 1.270 157 M CA -1.311 53.962 55.300 -0.046 0.000 0.826 157 M CB 1.851 34.424 32.600 -0.046 0.000 1.743 157 M HN 0.427 nan 8.290 nan 0.000 0.460 158 L N 0.896 122.121 121.223 0.003 0.000 2.588 158 L HA 0.481 4.824 4.340 0.004 0.000 0.263 158 L C -1.334 175.542 176.870 0.009 0.000 0.935 158 L CA -0.010 54.838 54.840 0.013 0.000 0.891 158 L CB 2.360 44.436 42.059 0.027 0.000 1.318 158 L HN 0.947 nan 8.230 nan 0.000 0.409 159 E N 3.377 123.582 120.200 0.008 0.000 2.290 159 E HA 0.531 4.883 4.350 0.004 0.000 0.277 159 E C -1.017 175.579 176.600 -0.008 0.000 1.035 159 E CA -0.413 55.984 56.400 -0.006 0.000 0.873 159 E CB 0.870 30.574 29.700 0.008 0.000 1.029 159 E HN 0.542 nan 8.360 nan 0.000 0.419 160 V N 2.621 122.509 119.914 -0.043 0.000 2.487 160 V HA 0.552 4.674 4.120 0.004 0.000 0.298 160 V C -2.595 173.451 176.094 -0.079 0.000 1.028 160 V CA -2.887 59.395 62.300 -0.029 0.000 0.860 160 V CB 1.300 33.125 31.823 0.004 0.000 0.991 160 V HN 0.607 nan 8.190 nan 0.000 0.427 161 P HA 0.216 nan 4.420 nan 0.000 0.268 161 P C -0.904 176.368 177.300 -0.046 0.000 1.204 161 P CA 0.196 63.290 63.100 -0.010 0.000 0.768 161 P CB 0.073 31.790 31.700 0.029 0.000 0.842 162 Y N 1.390 121.698 120.300 0.014 0.000 2.620 162 Y HA 0.120 4.673 4.550 0.005 0.000 0.330 162 Y C 0.881 176.742 175.900 -0.065 0.000 1.186 162 Y CA 0.630 58.725 58.100 -0.008 0.000 1.467 162 Y CB 0.098 38.520 38.460 -0.063 0.000 1.262 162 Y HN 0.083 nan 8.280 nan 0.000 0.550 163 V N 3.859 123.800 119.914 0.044 0.000 2.547 163 V HA 0.120 4.242 4.120 0.004 0.000 0.299 163 V C -0.256 175.783 176.094 -0.091 0.000 1.040 163 V CA -1.307 60.903 62.300 -0.149 0.000 0.913 163 V CB 1.792 33.289 31.823 -0.544 0.000 0.992 163 V HN 0.772 nan 8.190 nan 0.000 0.449 164 D N 3.152 123.493 120.400 -0.100 0.000 2.488 164 D HA -0.026 4.617 4.640 0.004 0.000 0.238 164 D C 1.317 177.582 176.300 -0.058 0.000 1.138 164 D CA 0.221 54.182 54.000 -0.065 0.000 0.873 164 D CB 0.704 41.471 40.800 -0.055 0.000 1.183 164 D HN 0.555 nan 8.370 nan 0.000 0.458 165 R N 3.057 123.539 120.500 -0.030 0.000 2.091 165 R HA -0.216 4.126 4.340 0.004 0.000 0.238 165 R C 1.201 177.499 176.300 -0.004 0.000 1.136 165 R CA 1.347 57.442 56.100 -0.008 0.000 0.959 165 R CB -0.155 30.144 30.300 -0.001 0.000 0.856 165 R HN 0.517 nan 8.270 nan 0.000 0.437 166 N N 0.219 118.914 118.700 -0.009 0.000 2.104 166 N HA -0.112 4.631 4.740 0.004 0.000 0.190 166 N C 1.750 177.269 175.510 0.015 0.000 1.024 166 N CA 1.828 54.881 53.050 0.004 0.000 0.853 166 N CB -0.302 38.185 38.487 -0.000 0.000 1.008 166 N HN 0.178 nan 8.380 nan 0.000 0.424 167 S N 0.165 115.866 115.700 0.001 0.000 2.355 167 S HA -0.124 4.349 4.470 0.004 0.000 0.222 167 S C 2.264 176.907 174.600 0.071 0.000 1.031 167 S CA 0.750 58.968 58.200 0.029 0.000 0.993 167 S CB -0.672 62.526 63.200 -0.002 0.000 0.859 167 S HN 0.523 nan 8.310 nan 0.000 0.453 168 c N 2.503 121.104 118.600 0.001 0.000 2.349 168 c HA -0.222 4.351 4.570 0.004 0.000 0.274 168 c C 2.590 176.745 174.090 0.109 0.000 1.178 168 c CA 1.463 57.820 56.329 0.046 0.000 1.769 168 c CB -1.202 41.296 42.510 -0.019 0.000 2.047 168 c HN 0.551 nan 8.230 nan 0.000 0.448 169 K N -0.194 120.253 120.400 0.078 0.000 2.032 169 K HA -0.147 4.175 4.320 0.004 0.000 0.209 169 K C 1.931 178.581 176.600 0.083 0.000 1.048 169 K CA 1.687 58.025 56.287 0.084 0.000 0.927 169 K CB -0.401 32.135 32.500 0.060 0.000 0.712 169 K HN 0.567 nan 8.250 nan 0.000 0.441 170 L N 1.039 122.307 121.223 0.075 0.000 2.083 170 L HA -0.177 4.166 4.340 0.004 0.000 0.209 170 L C 2.610 179.525 176.870 0.076 0.000 1.083 170 L CA 1.410 56.288 54.840 0.064 0.000 0.752 170 L CB -0.551 41.543 42.059 0.058 0.000 0.899 170 L HN 0.266 nan 8.230 nan 0.000 0.433 171 S N -2.110 113.662 115.700 0.121 0.000 2.481 171 S HA -0.059 4.414 4.470 0.004 0.000 0.231 171 S C 1.106 175.765 174.600 0.097 0.000 0.996 171 S CA 0.247 58.519 58.200 0.119 0.000 0.942 171 S CB -0.136 63.206 63.200 0.236 0.000 0.768 171 S HN 0.260 nan 8.310 nan 0.000 0.520 172 S N 0.119 115.892 115.700 0.122 0.000 2.525 172 S HA 0.531 5.003 4.470 0.004 0.000 0.290 172 S C 0.651 175.303 174.600 0.088 0.000 1.152 172 S CA -0.710 57.588 58.200 0.163 0.000 1.072 172 S CB 1.477 64.828 63.200 0.252 0.000 1.027 172 S HN 0.333 nan 8.310 nan 0.000 0.500 173 S N 3.062 118.788 115.700 0.043 0.000 2.558 173 S HA 0.293 4.766 4.470 0.004 0.000 0.217 173 S C -0.423 173.876 174.600 -0.501 0.000 0.975 173 S CA 0.158 58.205 58.200 -0.255 0.000 0.912 173 S CB -0.153 62.801 63.200 -0.411 0.000 0.776 173 S HN 0.642 nan 8.310 nan 0.000 0.526 174 F N 0.277 120.276 119.950 0.081 0.000 2.598 174 F HA 0.523 5.053 4.527 0.005 0.000 0.327 174 F C 0.105 175.969 175.800 0.106 0.000 1.057 174 F CA -1.393 56.611 58.000 0.007 0.000 0.957 174 F CB 0.729 39.590 39.000 -0.230 0.000 1.278 174 F HN -0.163 nan 8.300 nan 0.000 0.484 175 I N 3.892 124.605 120.570 0.238 0.000 2.587 175 I HA 0.035 4.207 4.170 0.004 0.000 0.284 175 I C -0.453 175.822 176.117 0.263 0.000 1.134 175 I CA 0.003 61.414 61.300 0.185 0.000 1.410 175 I CB 0.162 38.230 38.000 0.113 0.000 1.392 175 I HN 0.192 nan 8.210 nan 0.000 0.545 176 I N 6.625 127.341 120.570 0.244 0.000 2.312 176 I HA 0.139 4.312 4.170 0.004 0.000 0.291 176 I C 0.922 177.128 176.117 0.149 0.000 1.031 176 I CA -0.151 61.294 61.300 0.243 0.000 1.293 176 I CB 0.584 38.688 38.000 0.172 0.000 1.403 176 I HN 0.560 nan 8.210 nan 0.000 0.484 177 T N 3.058 117.696 114.554 0.140 0.000 2.862 177 T HA 0.217 4.570 4.350 0.004 0.000 0.276 177 T C 0.858 175.577 174.700 0.031 0.000 0.974 177 T CA -0.572 61.566 62.100 0.063 0.000 0.966 177 T CB 1.407 70.291 68.868 0.027 0.000 1.072 177 T HN 0.464 nan 8.240 nan 0.000 0.538 178 Q N 0.331 120.118 119.800 -0.020 0.000 2.488 178 Q HA 0.030 4.372 4.340 0.004 0.000 0.211 178 Q C 1.023 176.977 176.000 -0.077 0.000 0.967 178 Q CA 0.536 56.314 55.803 -0.042 0.000 0.926 178 Q CB -0.227 28.472 28.738 -0.064 0.000 0.992 178 Q HN 0.581 nan 8.270 nan 0.000 0.506 179 N N -0.269 118.366 118.700 -0.109 0.000 2.322 179 N HA 0.117 4.859 4.740 0.004 0.000 0.194 179 N C 0.094 175.662 175.510 0.097 0.000 1.126 179 N CA 0.289 53.280 53.050 -0.097 0.000 0.845 179 N CB 0.457 38.796 38.487 -0.247 0.000 0.976 179 N HN 0.256 nan 8.380 nan 0.000 0.475 180 M N 0.207 119.873 119.600 0.109 0.000 2.602 180 M HA 0.462 4.944 4.480 0.004 0.000 0.312 180 M C -0.992 175.420 176.300 0.187 0.000 1.181 180 M CA -1.059 54.319 55.300 0.129 0.000 0.910 180 M CB 2.297 34.970 32.600 0.120 0.000 1.723 180 M HN -0.068 nan 8.290 nan 0.000 0.459 181 F N -1.069 118.894 119.950 0.022 0.000 2.613 181 F HA 0.822 5.352 4.527 0.005 0.000 0.314 181 F C -1.411 174.387 175.800 -0.002 0.000 1.075 181 F CA -1.311 56.686 58.000 -0.004 0.000 0.945 181 F CB 0.769 39.766 39.000 -0.004 0.000 1.310 181 F HN 0.470 nan 8.300 nan 0.000 0.467 182 c N 2.288 120.931 118.600 0.071 0.000 2.370 182 c HA 0.965 5.537 4.570 0.004 0.000 0.354 182 c C 0.209 174.329 174.090 0.050 0.000 1.218 182 c CA 0.205 56.514 56.329 -0.033 0.000 2.154 182 c CB 0.382 42.822 42.510 -0.117 0.000 2.391 182 c HN 1.096 nan 8.230 nan 0.000 0.540 183 A N 1.987 124.827 122.820 0.033 0.000 2.594 183 A HA 0.964 5.287 4.320 0.004 0.000 0.295 183 A C -0.200 177.461 177.584 0.130 0.000 1.071 183 A CA 0.376 52.409 52.037 -0.007 0.000 0.685 183 A CB 1.166 20.017 19.000 -0.250 0.000 1.285 183 A HN 2.201 nan 8.150 nan 0.000 0.405 184 G N -0.381 108.485 108.800 0.110 0.000 2.265 184 G HA2 0.359 4.321 3.960 0.004 0.000 0.246 184 G HA3 0.359 4.321 3.960 0.004 0.000 0.246 184 G C 0.966 176.023 174.900 0.261 0.000 1.299 184 G CA 0.680 45.897 45.100 0.195 0.000 1.117 184 G HN 2.189 nan 8.290 nan 0.000 0.485 185 T N -0.718 113.819 114.554 -0.028 0.000 2.771 185 T HA -0.284 4.069 4.350 0.004 0.000 0.262 185 T C 1.331 176.024 174.700 -0.012 0.000 1.027 185 T CA 2.358 64.441 62.100 -0.029 0.000 1.159 185 T CB -0.453 68.407 68.868 -0.012 0.000 0.844 185 T HN 0.807 nan 8.240 nan 0.000 0.478 186 K N 1.831 122.235 120.400 0.008 0.000 2.530 186 K HA -0.073 4.250 4.320 0.004 0.000 0.280 186 K C 0.205 176.810 176.600 0.009 0.000 1.004 186 K CA 0.141 56.437 56.287 0.015 0.000 1.071 186 K CB 0.274 32.791 32.500 0.029 0.000 0.876 186 K HN 0.250 nan 8.250 nan 0.000 0.487 187 Q N 3.996 123.804 119.800 0.012 0.000 3.254 187 Q HA 0.057 4.400 4.340 0.004 0.000 0.315 187 Q C -0.912 175.098 176.000 0.016 0.000 1.405 187 Q CA 0.635 56.444 55.803 0.010 0.000 0.966 187 Q CB -0.009 28.743 28.738 0.022 0.000 1.706 187 Q HN 0.509 nan 8.270 nan 0.000 0.525 188 E N 0.707 120.917 120.200 0.017 0.000 2.275 188 E HA 0.508 4.860 4.350 0.004 0.000 0.270 188 E C -1.181 175.437 176.600 0.030 0.000 0.882 188 E CA -0.526 55.889 56.400 0.025 0.000 0.758 188 E CB 1.875 31.595 29.700 0.032 0.000 1.195 188 E HN 0.058 nan 8.360 nan 0.000 0.419 189 D N 0.259 120.678 120.400 0.031 0.000 2.807 189 D HA 0.381 5.023 4.640 0.004 0.000 0.279 189 D C -1.461 174.860 176.300 0.036 0.000 1.247 189 D CA -0.352 53.671 54.000 0.039 0.000 0.749 189 D CB 1.390 42.192 40.800 0.003 0.000 1.264 189 D HN 0.449 nan 8.370 nan 0.000 0.421 190 A N -0.091 122.754 122.820 0.042 0.000 2.280 190 A HA 0.726 5.049 4.320 0.004 0.000 0.268 190 A C 0.104 177.680 177.584 -0.013 0.000 1.111 190 A CA -0.008 52.041 52.037 0.020 0.000 0.814 190 A CB 0.610 19.611 19.000 0.002 0.000 1.093 190 A HN 0.687 nan 8.150 nan 0.000 0.498 191 c N -1.815 116.783 118.600 -0.004 0.000 3.293 191 c HA 0.491 5.063 4.570 0.004 0.000 0.362 191 c C -0.283 173.824 174.090 0.027 0.000 1.539 191 c CA -0.509 55.819 56.329 -0.003 0.000 1.201 191 c CB 0.788 43.296 42.510 -0.004 0.000 1.770 191 c HN 1.074 nan 8.230 nan 0.000 0.440 192 Q N 0.505 120.328 119.800 0.039 0.000 2.310 192 Q HA 0.346 4.689 4.340 0.004 0.000 0.315 192 Q C 1.179 177.230 176.000 0.086 0.000 1.081 192 Q CA 2.049 57.896 55.803 0.074 0.000 0.981 192 Q CB 0.192 28.973 28.738 0.071 0.000 1.184 192 Q HN 1.763 nan 8.270 nan 0.000 0.389 193 G N 3.562 112.424 108.800 0.104 0.000 2.217 193 G HA2 -0.234 3.728 3.960 0.004 0.000 0.246 193 G HA3 -0.234 3.728 3.960 0.004 0.000 0.246 193 G C 0.313 175.254 174.900 0.067 0.000 0.990 193 G CA 0.315 45.470 45.100 0.091 0.000 0.627 193 G HN 0.767 nan 8.290 nan 0.000 0.522 194 D N 0.642 121.080 120.400 0.062 0.000 2.366 194 D HA 0.216 4.859 4.640 0.004 0.000 0.205 194 D C 1.330 177.651 176.300 0.036 0.000 1.022 194 D CA 0.562 54.592 54.000 0.050 0.000 0.868 194 D CB 0.204 41.029 40.800 0.042 0.000 0.953 194 D HN 0.329 nan 8.370 nan 0.000 0.514 195 S N -0.508 115.223 115.700 0.053 0.000 2.558 195 S HA 0.301 4.774 4.470 0.004 0.000 0.291 195 S C 1.530 176.108 174.600 -0.038 0.000 1.306 195 S CA 0.932 59.177 58.200 0.075 0.000 1.056 195 S CB 0.903 64.254 63.200 0.251 0.000 0.836 195 S HN 0.480 nan 8.310 nan 0.000 0.504 196 G N 2.107 110.884 108.800 -0.038 0.000 2.225 196 G HA2 -0.197 3.766 3.960 0.004 0.000 0.254 196 G HA3 -0.197 3.766 3.960 0.004 0.000 0.254 196 G C 0.445 175.348 174.900 0.006 0.000 0.988 196 G CA 0.061 45.115 45.100 -0.077 0.000 0.625 196 G HN 1.110 nan 8.290 nan 0.000 0.527 197 G N 0.519 109.345 108.800 0.043 0.000 2.588 197 G HA2 0.634 4.597 3.960 0.004 0.000 0.281 197 G HA3 0.634 4.597 3.960 0.004 0.000 0.281 197 G C -2.218 172.777 174.900 0.158 0.000 1.236 197 G CA -0.482 44.674 45.100 0.094 0.000 0.969 197 G HN 0.284 nan 8.290 nan 0.000 0.504 198 P HA 0.135 nan 4.420 nan 0.000 0.279 198 P C -0.887 176.571 177.300 0.264 0.000 1.239 198 P CA -0.010 63.220 63.100 0.217 0.000 0.789 198 P CB 0.975 32.815 31.700 0.233 0.000 0.933 199 H N 2.967 122.145 119.070 0.180 0.000 2.587 199 H HA 0.460 5.018 4.556 0.004 0.000 0.325 199 H C -1.179 174.212 175.328 0.104 0.000 1.012 199 H CA -0.696 55.428 56.048 0.127 0.000 1.213 199 H CB 1.241 31.055 29.762 0.087 0.000 1.431 199 H HN 0.213 nan 8.280 nan 0.000 0.492 200 V N 2.676 122.500 119.914 -0.149 0.000 2.914 200 V HA 0.665 4.788 4.120 0.004 0.000 0.314 200 V C -0.464 175.606 176.094 -0.041 0.000 1.084 200 V CA -0.718 61.562 62.300 -0.033 0.000 0.963 200 V CB 1.945 33.697 31.823 -0.119 0.000 1.025 200 V HN 0.730 nan 8.190 nan 0.000 0.432 201 T N 3.363 117.978 114.554 0.102 0.000 2.812 201 T HA 0.536 4.889 4.350 0.004 0.000 0.282 201 T C -0.354 174.425 174.700 0.132 0.000 0.990 201 T CA -0.446 61.725 62.100 0.118 0.000 0.960 201 T CB 1.369 70.344 68.868 0.179 0.000 0.948 201 T HN 0.976 nan 8.240 nan 0.000 0.438 202 R N 2.702 123.183 120.500 -0.031 0.000 2.308 202 R HA 0.540 4.883 4.340 0.004 0.000 0.305 202 R C -1.427 174.913 176.300 0.067 0.000 1.053 202 R CA -0.461 55.463 56.100 -0.294 0.000 0.957 202 R CB 0.425 30.370 30.300 -0.591 0.000 1.022 202 R HN 0.569 nan 8.270 nan 0.000 0.461 203 F N 4.616 124.605 119.950 0.065 0.000 2.539 203 F HA 0.285 4.814 4.527 0.004 0.000 0.328 203 F C -0.595 175.289 175.800 0.140 0.000 1.148 203 F CA -0.721 57.374 58.000 0.157 0.000 0.940 203 F CB 1.179 40.379 39.000 0.333 0.000 1.194 203 F HN 0.681 nan 8.300 nan 0.000 0.438 204 K N 6.224 126.315 120.400 -0.514 0.000 3.730 204 K HA -0.256 4.067 4.320 0.004 0.000 0.276 204 K C -0.408 176.130 176.600 -0.104 0.000 0.904 204 K CA 1.155 57.262 56.287 -0.300 0.000 0.741 204 K CB -1.069 31.255 32.500 -0.293 0.000 1.542 204 K HN 0.872 nan 8.250 nan 0.000 0.446 205 D N -2.498 117.829 120.400 -0.122 0.000 3.046 205 D HA -0.139 4.504 4.640 0.004 0.000 0.210 205 D C -0.297 175.981 176.300 -0.037 0.000 1.124 205 D CA 2.047 56.013 54.000 -0.057 0.000 0.986 205 D CB -1.072 39.731 40.800 0.005 0.000 1.118 205 D HN 0.527 nan 8.370 nan 0.000 0.416 206 T N 0.005 114.495 114.554 -0.106 0.000 2.841 206 T HA 0.537 4.889 4.350 0.004 0.000 0.283 206 T C -0.445 174.027 174.700 -0.380 0.000 1.000 206 T CA -0.504 61.501 62.100 -0.158 0.000 0.977 206 T CB 1.459 70.221 68.868 -0.176 0.000 0.979 206 T HN -0.104 nan 8.240 nan 0.000 0.446 207 Y N 1.638 121.686 120.300 -0.420 0.000 2.341 207 Y HA 0.619 5.172 4.550 0.005 0.000 0.337 207 Y C -0.457 175.032 175.900 -0.685 0.000 1.014 207 Y CA -1.065 56.773 58.100 -0.437 0.000 1.111 207 Y CB 0.939 39.014 38.460 -0.641 0.000 1.194 207 Y HN 0.542 nan 8.280 nan 0.000 0.462 208 F N 1.406 121.325 119.950 -0.052 0.000 2.495 208 F HA 0.498 5.028 4.527 0.004 0.000 0.327 208 F C -0.346 175.430 175.800 -0.039 0.000 1.103 208 F CA -1.415 56.567 58.000 -0.029 0.000 0.949 208 F CB 1.279 40.336 39.000 0.095 0.000 1.142 208 F HN 0.039 nan 8.300 nan 0.000 0.457 209 V N 2.207 122.199 119.914 0.131 0.000 2.485 209 V HA 0.059 4.181 4.120 0.004 0.000 0.287 209 V C 0.702 176.926 176.094 0.217 0.000 1.022 209 V CA 0.833 63.210 62.300 0.128 0.000 1.067 209 V CB 0.292 32.187 31.823 0.120 0.000 0.967 209 V HN 1.055 nan 8.190 nan 0.000 0.479 210 T N 0.727 115.452 114.554 0.284 0.000 2.959 210 T HA 0.460 4.813 4.350 0.004 0.000 0.254 210 T C 0.622 175.566 174.700 0.407 0.000 1.003 210 T CA 0.403 62.684 62.100 0.302 0.000 0.950 210 T CB 0.824 69.896 68.868 0.340 0.000 1.090 210 T HN 0.950 nan 8.240 nan 0.000 0.503 211 G N 0.459 109.551 108.800 0.487 0.000 2.660 211 G HA2 0.665 4.627 3.960 0.004 0.000 0.290 211 G HA3 0.665 4.627 3.960 0.004 0.000 0.290 211 G C -2.135 172.999 174.900 0.391 0.000 1.432 211 G CA -0.939 44.461 45.100 0.500 0.000 0.807 211 G HN 0.294 nan 8.290 nan 0.000 0.485 212 I N 0.579 121.339 120.570 0.317 0.000 2.499 212 I HA 0.289 4.461 4.170 0.004 0.000 0.288 212 I C 0.072 176.286 176.117 0.162 0.000 1.048 212 I CA -1.029 60.409 61.300 0.230 0.000 1.062 212 I CB 2.372 40.453 38.000 0.134 0.000 1.238 212 I HN 0.219 nan 8.210 nan 0.000 0.426 213 V N 4.952 124.939 119.914 0.120 0.000 2.557 213 V HA -0.020 4.102 4.120 0.004 0.000 0.301 213 V C 0.850 176.887 176.094 -0.095 0.000 1.026 213 V CA 0.846 63.036 62.300 -0.182 0.000 1.137 213 V CB 0.956 32.742 31.823 -0.062 0.000 0.917 213 V HN 0.980 nan 8.190 nan 0.000 0.484 214 S N 4.797 120.376 115.700 -0.202 0.000 3.148 214 S HA 0.331 4.803 4.470 0.004 0.000 0.246 214 S C -0.147 174.618 174.600 0.276 0.000 1.041 214 S CA 0.040 58.329 58.200 0.148 0.000 0.813 214 S CB 0.556 63.855 63.200 0.166 0.000 0.813 214 S HN 0.888 nan 8.310 nan 0.000 0.546 215 W N -0.137 121.062 121.300 -0.169 0.000 2.989 215 W HA 0.622 5.284 4.660 0.003 0.000 0.344 215 W C -0.822 175.551 176.519 -0.243 0.000 1.233 215 W CA -0.659 56.546 57.345 -0.233 0.000 1.187 215 W CB 0.378 29.602 29.460 -0.393 0.000 1.443 215 W HN 0.473 nan 8.180 nan 0.000 0.573 216 G N 0.419 109.284 108.800 0.109 0.000 2.703 216 G HA2 0.445 4.407 3.960 0.004 0.000 0.294 216 G HA3 0.445 4.407 3.960 0.004 0.000 0.294 216 G C -1.926 173.061 174.900 0.145 0.000 1.451 216 G CA -0.927 44.176 45.100 0.005 0.000 0.869 216 G HN 0.398 nan 8.290 nan 0.000 0.516 217 E N 0.882 121.178 120.200 0.160 0.000 1.893 217 E HA 0.456 4.809 4.350 0.004 0.000 0.269 217 E C 0.890 177.519 176.600 0.048 0.000 1.129 217 E CA 0.689 57.177 56.400 0.148 0.000 0.904 217 E CB 0.726 30.561 29.700 0.225 0.000 1.077 217 E HN 1.328 nan 8.360 nan 0.000 0.407 221 A N 1.981 124.755 122.820 -0.077 0.000 2.847 221 A HA -0.236 4.086 4.320 0.004 0.000 0.263 221 A C 1.284 178.820 177.584 -0.080 0.000 1.391 221 A CA 1.961 53.957 52.037 -0.068 0.000 0.866 221 A CB -1.355 17.612 19.000 -0.055 0.000 1.057 221 A HN 0.931 nan 8.150 nan 0.000 0.673 222 R N -0.774 119.673 120.500 -0.089 0.000 0.587 222 R HA 0.262 4.604 4.340 0.004 0.000 0.048 222 R C 2.039 178.273 176.300 -0.111 0.000 0.448 222 R CA 0.654 56.704 56.100 -0.083 0.000 2.164 222 R CB -0.712 29.548 30.300 -0.066 0.000 0.482 222 R HN 1.400 nan 8.270 nan 0.000 0.806 223 G N 1.606 110.288 108.800 -0.197 0.000 2.414 223 G HA2 -0.304 3.658 3.960 0.004 0.000 0.340 223 G HA3 -0.304 3.658 3.960 0.004 0.000 0.340 223 G C -0.110 174.595 174.900 -0.325 0.000 0.922 223 G CA 1.307 46.272 45.100 -0.225 0.000 0.725 223 G HN 0.167 nan 8.290 nan 0.000 0.516 224 K N -1.248 118.899 120.400 -0.422 0.000 2.435 224 K HA 0.638 4.960 4.320 0.004 0.000 0.251 224 K C -0.919 175.334 176.600 -0.579 0.000 0.954 224 K CA -0.794 55.269 56.287 -0.373 0.000 0.820 224 K CB 1.743 34.157 32.500 -0.143 0.000 1.292 224 K HN 0.107 nan 8.250 nan 0.000 0.436 225 Y N -1.120 119.147 120.300 -0.055 0.000 2.659 225 Y HA 0.497 5.049 4.550 0.004 0.000 0.333 225 Y C 1.084 176.895 175.900 -0.148 0.000 1.064 225 Y CA -1.023 57.034 58.100 -0.071 0.000 1.141 225 Y CB 1.208 39.637 38.460 -0.053 0.000 1.316 225 Y HN 0.685 nan 8.280 nan 0.000 0.509 226 G N 1.511 110.358 108.800 0.078 0.000 2.403 226 G HA2 0.458 4.421 3.960 0.004 0.000 0.259 226 G HA3 0.458 4.421 3.960 0.004 0.000 0.259 226 G C -0.867 173.845 174.900 -0.313 0.000 1.244 226 G CA -0.284 44.736 45.100 -0.133 0.000 0.849 226 G HN 0.301 nan 8.290 nan 0.000 0.532 227 I N 1.898 122.019 120.570 -0.748 0.000 2.354 227 I HA 0.364 4.537 4.170 0.004 0.000 0.292 227 I C -0.777 174.780 176.117 -0.934 0.000 0.989 227 I CA -1.427 59.330 61.300 -0.904 0.000 1.188 227 I CB 0.913 37.895 38.000 -1.698 0.000 1.342 227 I HN 0.386 nan 8.210 nan 0.000 0.457 228 Y N 2.796 122.647 120.300 -0.748 0.000 2.446 228 Y HA 0.365 4.918 4.550 0.004 0.000 0.345 228 Y C 0.885 176.524 175.900 -0.435 0.000 0.984 228 Y CA -0.826 56.856 58.100 -0.697 0.000 1.058 228 Y CB 1.826 39.461 38.460 -1.376 0.000 1.220 228 Y HN 0.437 nan 8.280 nan 0.000 0.455 229 T N 3.228 117.792 114.554 0.016 0.000 2.902 229 T HA 0.010 4.362 4.350 0.004 0.000 0.301 229 T C 0.003 174.900 174.700 0.328 0.000 1.012 229 T CA -0.361 61.839 62.100 0.167 0.000 1.151 229 T CB 0.165 69.121 68.868 0.148 0.000 0.946 229 T HN 0.374 nan 8.240 nan 0.000 0.542 230 K N 3.904 124.551 120.400 0.411 0.000 2.250 230 K HA 0.192 4.515 4.320 0.004 0.000 0.285 230 K C 0.926 177.743 176.600 0.362 0.000 1.097 230 K CA -0.359 56.219 56.287 0.485 0.000 0.913 230 K CB 0.222 32.914 32.500 0.320 0.000 1.179 230 K HN 0.383 nan 8.250 nan 0.000 0.462 231 V N 3.167 123.296 119.914 0.359 0.000 2.490 231 V HA -0.255 3.867 4.120 0.004 0.000 0.250 231 V C 2.263 178.496 176.094 0.232 0.000 1.061 231 V CA 2.344 64.846 62.300 0.337 0.000 1.064 231 V CB -0.816 31.178 31.823 0.286 0.000 0.670 231 V HN 0.928 nan 8.190 nan 0.000 0.461 232 T N -1.002 113.613 114.554 0.101 0.000 2.881 232 T HA -0.121 4.232 4.350 0.004 0.000 0.270 232 T C 1.806 176.488 174.700 -0.031 0.000 1.068 232 T CA 1.290 63.404 62.100 0.023 0.000 1.131 232 T CB -0.407 68.425 68.868 -0.059 0.000 0.871 232 T HN 0.495 nan 8.240 nan 0.000 0.479 233 A N 0.291 123.035 122.820 -0.127 0.000 2.119 233 A HA 0.357 4.680 4.320 0.004 0.000 0.217 233 A C 1.182 178.414 177.584 -0.587 0.000 1.153 233 A CA 0.356 52.133 52.037 -0.433 0.000 0.692 233 A CB -0.580 18.006 19.000 -0.690 0.000 0.799 233 A HN 0.573 nan 8.150 nan 0.000 0.458 234 F N -1.522 118.509 119.950 0.135 0.000 2.791 234 F HA 0.341 4.871 4.527 0.005 0.000 0.316 234 F C 1.092 177.064 175.800 0.285 0.000 1.134 234 F CA -0.498 57.646 58.000 0.240 0.000 1.222 234 F CB -0.024 39.112 39.000 0.226 0.000 1.034 234 F HN 0.006 nan 8.300 nan 0.000 0.516 235 L N -0.052 121.352 121.223 0.301 0.000 2.131 235 L HA -0.182 4.161 4.340 0.004 0.000 0.210 235 L C 2.180 179.186 176.870 0.227 0.000 1.092 235 L CA 1.552 56.537 54.840 0.242 0.000 0.759 235 L CB -0.281 41.869 42.059 0.152 0.000 0.903 235 L HN 0.154 nan 8.230 nan 0.000 0.435 236 K N -1.360 119.180 120.400 0.233 0.000 2.116 236 K HA -0.189 4.134 4.320 0.004 0.000 0.203 236 K C 1.889 178.628 176.600 0.232 0.000 1.052 236 K CA 1.318 57.718 56.287 0.187 0.000 0.952 236 K CB -0.235 32.362 32.500 0.162 0.000 0.729 236 K HN 0.271 nan 8.250 nan 0.000 0.446 237 W N 2.107 123.520 121.300 0.187 0.000 2.358 237 W HA -0.119 4.543 4.660 0.004 0.000 0.303 237 W C 1.547 178.133 176.519 0.113 0.000 1.208 237 W CA 1.263 58.721 57.345 0.190 0.000 1.274 237 W CB -0.110 29.580 29.460 0.383 0.000 1.138 237 W HN -0.112 nan 8.180 nan 0.000 0.515 238 I N 0.302 121.090 120.570 0.364 0.000 2.163 238 I HA -0.350 3.822 4.170 0.004 0.000 0.243 238 I C 2.461 178.501 176.117 -0.128 0.000 1.085 238 I CA 1.912 63.263 61.300 0.086 0.000 1.347 238 I CB -0.827 37.315 38.000 0.237 0.000 1.044 238 I HN -0.008 nan 8.210 nan 0.000 0.408 239 D N 0.955 121.337 120.400 -0.030 0.000 2.126 239 D HA -0.219 4.424 4.640 0.004 0.000 0.190 239 D C 2.359 178.565 176.300 -0.156 0.000 1.001 239 D CA 1.673 55.632 54.000 -0.068 0.000 0.841 239 D CB -0.016 40.784 40.800 0.000 0.000 0.949 239 D HN 0.315 nan 8.370 nan 0.000 0.446 240 R N 0.163 120.558 120.500 -0.175 0.000 2.075 240 R HA -0.026 4.316 4.340 0.004 0.000 0.232 240 R C 2.559 178.660 176.300 -0.331 0.000 1.126 240 R CA 1.023 56.996 56.100 -0.213 0.000 0.963 240 R CB -0.251 29.934 30.300 -0.191 0.000 0.858 240 R HN 0.027 nan 8.270 nan 0.000 0.435 241 S N 0.892 116.272 115.700 -0.532 0.000 2.442 241 S HA -0.062 4.411 4.470 0.004 0.000 0.236 241 S C 1.664 175.957 174.600 -0.512 0.000 1.007 241 S CA 1.132 58.978 58.200 -0.590 0.000 0.965 241 S CB 0.004 62.657 63.200 -0.912 0.000 0.773 241 S HN 0.286 nan 8.310 nan 0.000 0.504 242 M N 0.042 119.303 119.600 -0.565 0.000 2.428 242 M HA 0.192 4.675 4.480 0.004 0.000 0.239 242 M C 0.305 176.385 176.300 -0.367 0.000 1.121 242 M CA 0.422 55.180 55.300 -0.902 0.000 1.019 242 M CB 0.257 32.406 32.600 -0.751 0.000 1.485 242 M HN 0.037 nan 8.290 nan 0.000 0.484 243 K N 0.000 120.279 120.400 -0.202 0.000 2.780 243 K HA 0.000 4.323 4.320 0.004 0.000 0.191 243 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 243 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543