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 2hzs_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYDVEN DATA SEQUENCE VNSRNQLVEP NRIKLSKEVP FSYLIDETMM DKPLNFRIXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSC SPWSLQISDI PAAGNNRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSR GTDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.327 62.300 0.045 0.000 1.235 2 V CB 0.000 31.853 31.823 0.051 0.000 1.184 3 Q N 3.950 123.785 119.800 0.057 0.000 2.307 3 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 3 Q C -0.772 175.275 176.000 0.079 0.000 0.961 3 Q CA -0.191 55.649 55.803 0.061 0.000 0.882 3 Q CB 1.987 30.760 28.738 0.058 0.000 1.264 3 Q HN 0.775 nan 8.270 nan 0.000 0.446 4 Q N 3.158 123.005 119.800 0.079 0.000 2.347 4 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 4 Q C -1.291 174.773 176.000 0.106 0.000 0.980 4 Q CA -0.689 55.175 55.803 0.101 0.000 0.867 4 Q CB 0.755 29.530 28.738 0.063 0.000 1.242 4 Q HN 0.378 nan 8.270 nan 0.000 0.453 5 L N 3.303 124.599 121.223 0.121 0.000 2.275 5 L HA 0.522 4.862 4.340 0.000 0.000 0.288 5 L C -0.237 176.701 176.870 0.113 0.000 1.046 5 L CA 0.236 55.135 54.840 0.099 0.000 0.805 5 L CB 1.570 43.671 42.059 0.070 0.000 1.193 5 L HN 0.749 nan 8.230 nan 0.000 0.426 6 S N 3.286 119.047 115.700 0.102 0.000 2.638 6 S HA 0.921 5.392 4.470 0.000 0.000 0.274 6 S C -1.095 173.531 174.600 0.043 0.000 1.157 6 S CA -0.919 57.312 58.200 0.053 0.000 0.826 6 S CB 1.586 64.806 63.200 0.034 0.000 1.139 6 S HN 0.362 nan 8.310 nan 0.000 0.474 7 L N 0.667 121.828 121.223 -0.103 0.000 2.466 7 L HA 0.691 5.031 4.340 0.000 0.000 0.258 7 L C -1.699 175.052 176.870 -0.197 0.000 0.973 7 L CA -0.571 54.265 54.840 -0.007 0.000 0.826 7 L CB 1.984 44.032 42.059 -0.019 0.000 1.372 7 L HN 0.721 nan 8.230 nan 0.000 0.409 8 F N -0.163 119.802 119.950 0.024 0.000 2.611 8 F HA 0.919 5.446 4.527 0.000 0.000 0.324 8 F C 0.662 176.466 175.800 0.007 0.000 1.061 8 F CA -0.569 57.446 58.000 0.024 0.000 0.954 8 F CB 2.334 41.348 39.000 0.024 0.000 1.301 8 F HN 0.445 nan 8.300 nan 0.000 0.482 9 G N -0.270 108.655 108.800 0.209 0.000 2.619 9 G HA2 0.628 4.588 3.960 0.000 0.000 0.305 9 G HA3 0.628 4.588 3.960 0.000 0.000 0.305 9 G C -1.683 173.281 174.900 0.107 0.000 1.330 9 G CA -0.434 44.727 45.100 0.102 0.000 0.789 9 G HN 1.026 nan 8.290 nan 0.000 0.487 10 S N -1.159 114.578 115.700 0.062 0.000 2.587 10 S HA 0.764 5.234 4.470 0.000 0.000 0.269 10 S C -1.205 173.435 174.600 0.067 0.000 1.154 10 S CA -0.614 57.637 58.200 0.084 0.000 0.824 10 S CB 1.980 65.225 63.200 0.075 0.000 1.118 10 S HN 2.044 nan 8.310 nan 0.000 0.462 11 I N -1.251 119.393 120.570 0.124 0.000 2.913 11 I HA 0.850 5.020 4.170 0.000 0.000 0.302 11 I C 0.119 176.350 176.117 0.191 0.000 1.246 11 I CA -0.628 60.751 61.300 0.132 0.000 1.010 11 I CB 1.021 39.097 38.000 0.128 0.000 1.259 11 I HN 0.999 nan 8.210 nan 0.000 0.434 12 G N 1.970 110.864 108.800 0.156 0.000 2.537 12 G HA2 0.277 4.237 3.960 0.000 0.000 0.273 12 G HA3 0.277 4.237 3.960 0.000 0.000 0.273 12 G C 0.325 175.359 174.900 0.225 0.000 1.189 12 G CA -0.259 44.925 45.100 0.140 0.000 0.881 12 G HN 0.758 nan 8.290 nan 0.000 0.535 13 D N 0.468 120.978 120.400 0.184 0.000 2.191 13 D HA -0.148 4.492 4.640 0.000 0.000 0.195 13 D C 1.521 177.980 176.300 0.264 0.000 1.003 13 D CA 1.322 55.476 54.000 0.257 0.000 0.867 13 D CB 0.091 40.956 40.800 0.108 0.000 0.926 13 D HN 0.374 nan 8.370 nan 0.000 0.450 14 D N -0.219 120.288 120.400 0.178 0.000 2.350 14 D HA -0.049 4.591 4.640 0.000 0.000 0.216 14 D C 1.970 178.375 176.300 0.174 0.000 0.968 14 D CA 0.748 54.842 54.000 0.156 0.000 0.894 14 D CB -0.324 40.540 40.800 0.107 0.000 0.909 14 D HN 0.308 nan 8.370 nan 0.000 0.520 15 G N -0.824 108.097 108.800 0.203 0.000 3.088 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 15 G C 1.260 176.265 174.900 0.174 0.000 1.159 15 G CA -0.289 44.921 45.100 0.183 0.000 0.760 15 G HN 0.181 nan 8.290 nan 0.000 0.550 16 Y N 2.196 122.551 120.300 0.092 0.000 2.040 16 Y HA -0.275 4.275 4.550 0.000 0.000 0.275 16 Y C 2.309 178.208 175.900 -0.001 0.000 1.171 16 Y CA 2.342 60.434 58.100 -0.013 0.000 1.123 16 Y CB 0.013 38.488 38.460 0.025 0.000 0.963 16 Y HN 0.206 nan 8.280 nan 0.000 0.493 17 D N -0.113 120.343 120.400 0.094 0.000 2.123 17 D HA -0.191 4.449 4.640 0.000 0.000 0.196 17 D C 2.187 178.459 176.300 -0.047 0.000 0.992 17 D CA 1.501 55.504 54.000 0.004 0.000 0.833 17 D CB -0.599 40.260 40.800 0.098 0.000 0.954 17 D HN 0.380 nan 8.370 nan 0.000 0.455 18 L N 0.599 121.828 121.223 0.009 0.000 2.005 18 L HA -0.098 4.242 4.340 0.000 0.000 0.207 18 L C 2.168 179.064 176.870 0.043 0.000 1.072 18 L CA 1.248 56.101 54.840 0.023 0.000 0.744 18 L CB -0.866 41.225 42.059 0.052 0.000 0.895 18 L HN -0.008 nan 8.230 nan 0.000 0.433 19 L N -0.688 120.568 121.223 0.055 0.000 2.042 19 L HA -0.215 4.125 4.340 0.000 0.000 0.210 19 L C 2.352 179.131 176.870 -0.152 0.000 1.076 19 L CA 1.751 56.583 54.840 -0.013 0.000 0.749 19 L CB -0.709 41.273 42.059 -0.128 0.000 0.893 19 L HN 0.261 nan 8.230 nan 0.000 0.432 20 I N -0.488 119.924 120.570 -0.263 0.000 2.163 20 I HA -0.293 3.878 4.170 0.000 0.000 0.243 20 I C 2.773 178.844 176.117 -0.076 0.000 1.085 20 I CA 1.806 62.987 61.300 -0.199 0.000 1.347 20 I CB -0.856 36.925 38.000 -0.365 0.000 1.044 20 I HN 0.505 nan 8.210 nan 0.000 0.408 21 S N -1.381 114.279 115.700 -0.067 0.000 2.399 21 S HA -0.171 4.299 4.470 0.000 0.000 0.231 21 S C 2.029 176.604 174.600 -0.041 0.000 1.022 21 S CA 1.676 59.858 58.200 -0.029 0.000 0.983 21 S CB -1.057 62.130 63.200 -0.022 0.000 0.803 21 S HN 0.438 nan 8.310 nan 0.000 0.480 22 T N 2.978 117.506 114.554 -0.042 0.000 2.737 22 T HA 0.153 4.503 4.350 0.000 0.000 0.265 22 T C 1.699 176.322 174.700 -0.127 0.000 1.038 22 T CA 1.445 63.527 62.100 -0.030 0.000 1.144 22 T CB -0.484 68.457 68.868 0.121 0.000 0.866 22 T HN 0.334 nan 8.240 nan 0.000 0.434 23 L N 0.800 121.858 121.223 -0.275 0.000 2.201 23 L HA -0.067 4.273 4.340 0.000 0.000 0.212 23 L C 2.817 179.423 176.870 -0.439 0.000 1.105 23 L CA 0.969 55.468 54.840 -0.568 0.000 0.775 23 L CB -0.969 40.354 42.059 -1.226 0.000 0.913 23 L HN 0.289 nan 8.230 nan 0.000 0.440 24 T N -1.192 113.268 114.554 -0.157 0.000 2.777 24 T HA -0.153 4.197 4.350 0.000 0.000 0.266 24 T C 1.931 176.632 174.700 0.002 0.000 1.040 24 T CA 1.855 63.989 62.100 0.058 0.000 1.141 24 T CB -0.245 68.687 68.868 0.106 0.000 0.868 24 T HN 0.341 nan 8.240 nan 0.000 0.444 25 T N 2.651 117.185 114.554 -0.034 0.000 2.737 25 T HA -0.020 4.330 4.350 0.000 0.000 0.265 25 T C 1.968 176.647 174.700 -0.036 0.000 1.038 25 T CA 0.732 62.817 62.100 -0.026 0.000 1.144 25 T CB -0.287 68.564 68.868 -0.029 0.000 0.866 25 T HN 0.169 nan 8.240 nan 0.000 0.434 26 I N 2.342 122.868 120.570 -0.073 0.000 2.163 26 I HA -0.136 4.034 4.170 0.000 0.000 0.243 26 I C 2.726 178.811 176.117 -0.053 0.000 1.085 26 I CA 1.859 63.115 61.300 -0.073 0.000 1.347 26 I CB -1.508 36.421 38.000 -0.119 0.000 1.044 26 I HN 0.361 nan 8.210 nan 0.000 0.408 27 S N -0.462 115.202 115.700 -0.059 0.000 2.492 27 S HA 0.239 4.709 4.470 0.000 0.000 0.218 27 S C 1.748 176.377 174.600 0.049 0.000 1.016 27 S CA 0.553 58.757 58.200 0.006 0.000 0.916 27 S CB 0.436 63.663 63.200 0.045 0.000 0.791 27 S HN 0.587 nan 8.310 nan 0.000 0.513 28 G N 1.495 110.325 108.800 0.049 0.000 2.159 28 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 28 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 28 G C -0.296 174.657 174.900 0.088 0.000 0.977 28 G CA 0.094 45.228 45.100 0.057 0.000 0.652 28 G HN 0.568 nan 8.290 nan 0.000 0.531 29 N N 0.959 119.749 118.700 0.150 0.000 2.238 29 N HA 0.545 5.285 4.740 0.000 0.000 0.302 29 N C -2.772 172.864 175.510 0.209 0.000 1.072 29 N CA -1.228 51.915 53.050 0.156 0.000 0.792 29 N CB 2.866 41.454 38.487 0.169 0.000 1.425 29 N HN 0.097 nan 8.380 nan 0.000 0.478 30 P HA 0.254 nan 4.420 nan 0.000 0.274 30 P C -2.568 174.657 177.300 -0.125 0.000 1.256 30 P CA -0.938 62.213 63.100 0.086 0.000 0.795 30 P CB -0.262 31.460 31.700 0.037 0.000 1.038 31 P HA 0.196 nan 4.420 nan 0.000 0.272 31 P C -0.742 176.343 177.300 -0.358 0.000 1.223 31 P CA 0.210 62.825 63.100 -0.809 0.000 0.784 31 P CB 0.682 32.011 31.700 -0.618 0.000 0.923 32 L N 2.587 123.612 121.223 -0.330 0.000 2.305 32 L HA 0.336 4.676 4.340 0.000 0.000 0.284 32 L C 0.548 177.440 176.870 0.037 0.000 1.013 32 L CA -1.299 53.487 54.840 -0.090 0.000 0.819 32 L CB 1.474 43.509 42.059 -0.040 0.000 1.227 32 L HN 0.305 nan 8.230 nan 0.000 0.417 33 L N 5.481 126.747 121.223 0.071 0.000 2.416 33 L HA 0.310 4.650 4.340 0.000 0.000 0.272 33 L C -0.657 176.400 176.870 0.313 0.000 1.161 33 L CA 0.498 55.415 54.840 0.129 0.000 0.845 33 L CB 0.242 42.299 42.059 -0.004 0.000 1.119 33 L HN 0.488 nan 8.230 nan 0.000 0.464 34 Y N 2.753 123.199 120.300 0.242 0.000 2.656 34 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 34 Y C -1.279 174.790 175.900 0.281 0.000 1.179 34 Y CA -1.392 56.864 58.100 0.260 0.000 1.050 34 Y CB 0.958 39.499 38.460 0.136 0.000 1.308 34 Y HN 0.801 nan 8.280 nan 0.000 0.456 35 N N 0.316 119.085 118.700 0.114 0.000 2.647 35 N HA 0.803 5.543 4.740 0.000 0.000 0.266 35 N C -1.855 173.703 175.510 0.081 0.000 1.373 35 N CA -0.165 52.845 53.050 -0.067 0.000 0.807 35 N CB 2.273 40.573 38.487 -0.312 0.000 1.513 35 N HN 1.266 nan 8.380 nan 0.000 0.505 36 S N -0.504 115.231 115.700 0.057 0.000 2.570 36 S HA 0.479 4.949 4.470 0.000 0.000 0.286 36 S C -1.853 172.761 174.600 0.023 0.000 1.143 36 S CA -1.004 57.232 58.200 0.060 0.000 0.921 36 S CB 0.538 63.828 63.200 0.150 0.000 1.108 36 S HN 0.825 nan 8.310 nan 0.000 0.456 37 L N 2.430 123.650 121.223 -0.005 0.000 2.295 37 L HA 0.858 5.198 4.340 0.000 0.000 0.285 37 L C -1.004 175.876 176.870 0.016 0.000 1.035 37 L CA -0.054 54.789 54.840 0.005 0.000 0.806 37 L CB 1.053 43.141 42.059 0.047 0.000 1.214 37 L HN 1.021 nan 8.230 nan 0.000 0.426 38 C N 2.895 122.081 119.300 -0.189 0.000 2.369 38 C HA 0.760 5.220 4.460 0.000 0.000 0.322 38 C C -0.038 174.828 174.990 -0.208 0.000 1.258 38 C CA -0.502 58.364 59.018 -0.252 0.000 1.487 38 C CB 1.254 28.580 27.740 -0.691 0.000 2.165 38 C HN 0.887 nan 8.230 nan 0.000 0.483 39 T N 0.799 115.335 114.554 -0.030 0.000 2.786 39 T HA 0.683 5.033 4.350 0.000 0.000 0.283 39 T C -0.674 173.896 174.700 -0.217 0.000 0.992 39 T CA -0.475 61.579 62.100 -0.077 0.000 0.954 39 T CB 0.924 69.897 68.868 0.175 0.000 0.934 39 T HN 0.372 nan 8.240 nan 0.000 0.440 40 V N 3.796 123.288 119.914 -0.703 0.000 2.427 40 V HA 0.584 4.704 4.120 0.000 0.000 0.286 40 V C -0.801 174.845 176.094 -0.747 0.000 1.034 40 V CA -0.829 61.081 62.300 -0.649 0.000 0.893 40 V CB 0.694 31.819 31.823 -1.164 0.000 0.982 40 V HN 0.919 nan 8.190 nan 0.000 0.452 41 W N 3.604 124.755 121.300 -0.250 0.000 2.781 41 W HA 0.778 5.439 4.660 0.000 0.000 0.345 41 W C -0.092 176.516 176.519 0.149 0.000 1.085 41 W CA -0.974 56.334 57.345 -0.063 0.000 1.198 41 W CB 1.438 30.906 29.460 0.013 0.000 1.423 41 W HN 0.555 nan 8.180 nan 0.000 0.532 42 K N 0.625 121.244 120.400 0.366 0.000 2.444 42 K HA 0.736 5.057 4.320 0.000 0.000 0.252 42 K C -2.954 173.526 176.600 -0.200 0.000 0.993 42 K CA -2.257 54.144 56.287 0.190 0.000 0.847 42 K CB 1.994 34.523 32.500 0.049 0.000 1.340 42 K HN -0.025 nan 8.250 nan 0.000 0.446 43 P HA -0.066 nan 4.420 nan 0.000 0.264 43 P C -0.927 176.171 177.300 -0.336 0.000 1.193 43 P CA -0.142 62.501 63.100 -0.761 0.000 0.763 43 P CB 0.320 31.723 31.700 -0.494 0.000 0.810 44 N N 5.816 124.341 118.700 -0.292 0.000 2.417 44 N HA -0.040 4.700 4.740 0.000 0.000 0.272 44 N C -1.150 174.224 175.510 -0.228 0.000 1.304 44 N CA -1.396 51.480 53.050 -0.290 0.000 0.906 44 N CB 0.133 38.263 38.487 -0.596 0.000 1.135 44 N HN 0.282 nan 8.380 nan 0.000 0.483 45 P HA -0.072 nan 4.420 nan 0.000 0.225 45 P C 0.866 178.117 177.300 -0.082 0.000 1.148 45 P CA 0.775 63.816 63.100 -0.099 0.000 0.779 45 P CB 0.423 32.079 31.700 -0.073 0.000 0.780 46 S N -1.225 114.388 115.700 -0.145 0.000 2.357 46 S HA -0.038 4.433 4.470 0.000 0.000 0.221 46 S C 0.795 175.435 174.600 0.068 0.000 1.031 46 S CA 0.711 58.868 58.200 -0.071 0.000 0.982 46 S CB -0.618 62.507 63.200 -0.124 0.000 0.853 46 S HN 0.095 nan 8.310 nan 0.000 0.458 47 Y N 1.859 122.148 120.300 -0.018 0.000 2.314 47 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 47 Y C 0.190 176.073 175.900 -0.029 0.000 1.266 47 Y CA -1.687 56.401 58.100 -0.020 0.000 1.391 47 Y CB 0.045 38.492 38.460 -0.023 0.000 1.306 47 Y HN 0.081 nan 8.280 nan 0.000 0.558 48 D N -0.717 119.773 120.400 0.149 0.000 2.717 48 D HA 0.590 5.230 4.640 0.000 0.000 0.223 48 D C -1.527 174.798 176.300 0.042 0.000 1.240 48 D CA -0.381 53.659 54.000 0.067 0.000 0.801 48 D CB 2.712 43.536 40.800 0.041 0.000 1.556 48 D HN 0.367 nan 8.370 nan 0.000 0.462 49 V N 0.767 120.696 119.914 0.025 0.000 3.203 49 V HA 0.582 4.702 4.120 0.000 0.000 0.305 49 V C -1.404 174.696 176.094 0.011 0.000 1.361 49 V CA -0.515 61.794 62.300 0.015 0.000 1.066 49 V CB 2.216 34.048 31.823 0.015 0.000 1.085 49 V HN 0.533 nan 8.190 nan 0.000 0.456 50 E N 1.602 121.807 120.200 0.009 0.000 2.318 50 E HA 0.427 4.777 4.350 0.000 0.000 0.265 50 E C -0.495 176.111 176.600 0.010 0.000 1.069 50 E CA -0.374 56.030 56.400 0.008 0.000 0.893 50 E CB 0.401 30.105 29.700 0.007 0.000 1.076 50 E HN 0.579 nan 8.360 nan 0.000 0.414 51 N N 1.134 119.839 118.700 0.010 0.000 3.091 51 N HA 0.115 4.855 4.740 0.000 0.000 0.301 51 N C -0.939 174.579 175.510 0.013 0.000 1.325 51 N CA 0.074 53.131 53.050 0.013 0.000 1.143 51 N CB 0.347 38.841 38.487 0.012 0.000 1.450 51 N HN 0.133 nan 8.380 nan 0.000 0.542 52 V N 0.350 120.272 119.914 0.013 0.000 3.130 52 V HA 0.516 4.636 4.120 0.000 0.000 0.310 52 V C -1.172 174.930 176.094 0.013 0.000 1.158 52 V CA -0.848 61.459 62.300 0.012 0.000 1.029 52 V CB 2.522 34.351 31.823 0.009 0.000 1.057 52 V HN 0.385 nan 8.190 nan 0.000 0.436 53 N N 1.370 120.078 118.700 0.012 0.000 3.255 53 N HA 0.300 5.040 4.740 0.000 0.000 0.359 53 N C 1.108 176.624 175.510 0.009 0.000 1.463 53 N CA 0.216 53.274 53.050 0.012 0.000 0.695 53 N CB 0.680 39.175 38.487 0.014 0.000 1.581 53 N HN 0.713 nan 8.380 nan 0.000 0.622 54 S N -0.248 115.456 115.700 0.008 0.000 2.345 54 S HA -0.068 4.402 4.470 0.000 0.000 0.220 54 S C 0.446 175.049 174.600 0.006 0.000 1.031 54 S CA 0.546 58.749 58.200 0.006 0.000 0.996 54 S CB -0.446 62.757 63.200 0.005 0.000 0.882 54 S HN 0.536 nan 8.310 nan 0.000 0.445 55 R N 2.683 123.188 120.500 0.007 0.000 2.267 55 R HA 0.389 4.729 4.340 0.000 0.000 0.319 55 R C -0.312 175.992 176.300 0.007 0.000 1.067 55 R CA -0.133 55.971 56.100 0.007 0.000 0.936 55 R CB -0.626 29.678 30.300 0.007 0.000 1.006 55 R HN 0.338 nan 8.270 nan 0.000 0.452 56 N N 2.479 121.183 118.700 0.006 0.000 2.921 56 N HA -0.110 4.630 4.740 0.000 0.000 0.325 56 N C -0.773 174.742 175.510 0.008 0.000 1.194 56 N CA 0.435 53.489 53.050 0.007 0.000 1.184 56 N CB 0.118 38.608 38.487 0.006 0.000 1.433 56 N HN 0.460 nan 8.380 nan 0.000 0.539 57 Q N 0.310 120.115 119.800 0.009 0.000 2.248 57 Q HA 0.387 4.727 4.340 0.000 0.000 0.263 57 Q C -0.310 175.697 176.000 0.012 0.000 1.007 57 Q CA -0.960 54.850 55.803 0.010 0.000 0.877 57 Q CB 1.938 30.683 28.738 0.011 0.000 1.315 57 Q HN 0.313 nan 8.270 nan 0.000 0.454 58 L N 1.248 122.478 121.223 0.012 0.000 2.395 58 L HA 0.371 4.711 4.340 0.000 0.000 0.269 58 L C -0.664 176.217 176.870 0.017 0.000 1.133 58 L CA -0.553 54.296 54.840 0.014 0.000 0.812 58 L CB 0.961 43.027 42.059 0.013 0.000 1.125 58 L HN 0.340 nan 8.230 nan 0.000 0.452 59 V N 2.361 122.287 119.914 0.020 0.000 2.501 59 V HA 0.172 4.292 4.120 0.000 0.000 0.277 59 V C -0.427 175.684 176.094 0.028 0.000 1.004 59 V CA -0.782 61.534 62.300 0.026 0.000 0.862 59 V CB 1.282 33.123 31.823 0.029 0.000 1.035 59 V HN 0.692 nan 8.190 nan 0.000 0.448 60 E N 6.224 126.441 120.200 0.029 0.000 2.366 60 E HA 0.216 4.566 4.350 0.000 0.000 0.266 60 E C -2.094 174.531 176.600 0.041 0.000 1.015 60 E CA -1.206 55.212 56.400 0.029 0.000 0.906 60 E CB 0.730 30.447 29.700 0.027 0.000 0.979 60 E HN 0.483 nan 8.360 nan 0.000 0.443 61 P HA -0.020 nan 4.420 nan 0.000 0.265 61 P C -0.774 176.569 177.300 0.071 0.000 1.193 61 P CA 0.053 63.181 63.100 0.046 0.000 0.765 61 P CB 0.721 32.427 31.700 0.010 0.000 0.823 62 N N 1.886 120.660 118.700 0.125 0.000 2.455 62 N HA 0.300 5.041 4.740 0.000 0.000 0.278 62 N C -0.523 175.125 175.510 0.229 0.000 1.291 62 N CA -0.822 52.310 53.050 0.137 0.000 0.780 62 N CB 2.143 40.695 38.487 0.108 0.000 1.520 62 N HN 0.212 nan 8.380 nan 0.000 0.486 63 R N 0.732 121.344 120.500 0.187 0.000 2.531 63 R HA 0.500 4.840 4.340 0.000 0.000 0.273 63 R C -0.133 176.252 176.300 0.142 0.000 1.070 63 R CA -0.352 55.883 56.100 0.225 0.000 1.112 63 R CB 0.929 31.320 30.300 0.151 0.000 1.049 63 R HN 0.481 nan 8.270 nan 0.000 0.508 64 I N 1.535 122.165 120.570 0.100 0.000 2.404 64 I HA 0.254 4.424 4.170 0.000 0.000 0.293 64 I C -0.153 175.983 176.117 0.031 0.000 0.992 64 I CA -0.630 60.629 61.300 -0.069 0.000 1.149 64 I CB 1.812 39.577 38.000 -0.391 0.000 1.315 64 I HN 0.355 nan 8.210 nan 0.000 0.446 65 K N 6.154 126.558 120.400 0.006 0.000 2.235 65 K HA 0.565 4.885 4.320 0.000 0.000 0.266 65 K C -1.582 175.032 176.600 0.024 0.000 0.980 65 K CA -0.635 55.675 56.287 0.039 0.000 0.849 65 K CB 1.165 33.693 32.500 0.046 0.000 1.098 65 K HN 0.337 nan 8.250 nan 0.000 0.445 66 L N 2.654 123.911 121.223 0.057 0.000 2.313 66 L HA 0.457 4.797 4.340 0.000 0.000 0.283 66 L C -0.519 176.512 176.870 0.269 0.000 1.013 66 L CA 0.101 54.966 54.840 0.043 0.000 0.816 66 L CB 1.527 43.403 42.059 -0.306 0.000 1.236 66 L HN 0.645 nan 8.230 nan 0.000 0.419 67 S N 3.759 119.704 115.700 0.409 0.000 2.549 67 S HA 0.943 5.413 4.470 0.000 0.000 0.280 67 S C -1.083 173.682 174.600 0.276 0.000 1.109 67 S CA -0.590 57.817 58.200 0.346 0.000 0.905 67 S CB 1.354 64.642 63.200 0.146 0.000 1.081 67 S HN 0.690 nan 8.310 nan 0.000 0.477 68 K N 1.304 121.729 120.400 0.042 0.000 2.617 68 K HA 0.489 4.809 4.320 0.000 0.000 0.293 68 K C -1.687 174.812 176.600 -0.168 0.000 1.034 68 K CA -0.968 55.197 56.287 -0.203 0.000 0.884 68 K CB 0.684 32.770 32.500 -0.690 0.000 1.541 68 K HN 0.464 nan 8.250 nan 0.000 0.409 69 E N 1.552 121.641 120.200 -0.185 0.000 2.216 69 E HA 0.301 4.651 4.350 0.000 0.000 0.279 69 E C -1.101 175.372 176.600 -0.211 0.000 0.997 69 E CA -0.794 55.518 56.400 -0.147 0.000 0.817 69 E CB 1.775 31.423 29.700 -0.088 0.000 1.096 69 E HN 0.358 nan 8.360 nan 0.000 0.393 70 V N 5.637 125.418 119.914 -0.221 0.000 2.370 70 V HA 0.279 4.399 4.120 0.000 0.000 0.279 70 V C -2.014 173.928 176.094 -0.253 0.000 1.029 70 V CA -1.902 60.268 62.300 -0.217 0.000 0.870 70 V CB 1.429 33.149 31.823 -0.172 0.000 0.984 70 V HN 0.674 nan 8.190 nan 0.000 0.451 71 P HA 0.035 nan 4.420 nan 0.000 0.265 71 P C 0.664 177.931 177.300 -0.056 0.000 1.193 71 P CA 0.130 63.191 63.100 -0.064 0.000 0.765 71 P CB 0.582 32.317 31.700 0.059 0.000 0.823 72 F N 1.831 121.807 119.950 0.043 0.000 2.147 72 F HA -0.230 4.297 4.527 0.000 0.000 0.301 72 F C 2.570 178.372 175.800 0.004 0.000 1.084 72 F CA 2.484 60.493 58.000 0.015 0.000 1.268 72 F CB -1.160 37.839 39.000 -0.001 0.000 1.009 72 F HN 0.330 nan 8.300 nan 0.000 0.486 73 S N -2.200 113.601 115.700 0.170 0.000 2.603 73 S HA -0.143 4.327 4.470 0.000 0.000 0.229 73 S C 1.228 175.766 174.600 -0.103 0.000 0.972 73 S CA 0.600 58.811 58.200 0.019 0.000 0.935 73 S CB -0.799 62.382 63.200 -0.032 0.000 0.769 73 S HN 0.448 nan 8.310 nan 0.000 0.536 74 Y N 0.541 120.826 120.300 -0.026 0.000 2.481 74 Y HA 0.480 5.031 4.550 0.000 0.000 0.247 74 Y C 1.622 177.483 175.900 -0.065 0.000 1.151 74 Y CA -0.737 57.332 58.100 -0.052 0.000 1.238 74 Y CB 0.066 38.489 38.460 -0.062 0.000 1.179 74 Y HN 0.178 nan 8.280 nan 0.000 0.524 75 L N -0.444 120.811 121.223 0.054 0.000 2.012 75 L HA -0.285 4.055 4.340 0.000 0.000 0.210 75 L C 1.891 178.747 176.870 -0.023 0.000 1.073 75 L CA 1.178 56.013 54.840 -0.008 0.000 0.748 75 L CB -0.423 41.618 42.059 -0.031 0.000 0.891 75 L HN 0.250 nan 8.230 nan 0.000 0.431 76 I N -0.294 120.251 120.570 -0.041 0.000 2.208 76 I HA -0.293 3.877 4.170 0.000 0.000 0.245 76 I C 2.135 178.227 176.117 -0.042 0.000 1.097 76 I CA 1.539 62.803 61.300 -0.060 0.000 1.363 76 I CB -1.159 36.790 38.000 -0.085 0.000 1.051 76 I HN 0.308 nan 8.210 nan 0.000 0.413 77 D N 0.723 121.108 120.400 -0.025 0.000 2.144 77 D HA -0.136 4.504 4.640 0.000 0.000 0.200 77 D C 2.137 178.466 176.300 0.048 0.000 0.978 77 D CA 0.950 54.956 54.000 0.011 0.000 0.833 77 D CB -0.003 40.843 40.800 0.076 0.000 0.961 77 D HN 0.415 nan 8.370 nan 0.000 0.470 78 E N -0.265 119.972 120.200 0.061 0.000 2.285 78 E HA -0.027 4.323 4.350 0.000 0.000 0.194 78 E C 1.358 177.976 176.600 0.029 0.000 0.997 78 E CA 0.656 57.082 56.400 0.044 0.000 0.845 78 E CB 0.395 30.115 29.700 0.033 0.000 0.782 78 E HN 0.220 nan 8.360 nan 0.000 0.491 79 T N 0.585 115.147 114.554 0.013 0.000 3.608 79 T HA 0.074 4.424 4.350 0.000 0.000 0.213 79 T C 1.943 176.653 174.700 0.017 0.000 0.897 79 T CA 0.046 62.152 62.100 0.010 0.000 1.533 79 T CB -0.143 68.707 68.868 -0.029 0.000 1.504 79 T HN -0.060 nan 8.240 nan 0.000 0.446 80 M N 1.000 120.600 119.600 0.001 0.000 2.443 80 M HA -0.022 4.458 4.480 0.000 0.000 0.267 80 M C 2.059 178.389 176.300 0.050 0.000 1.069 80 M CA 1.877 57.189 55.300 0.020 0.000 1.085 80 M CB -0.596 32.006 32.600 0.003 0.000 1.243 80 M HN 0.178 nan 8.290 nan 0.000 0.464 81 M N 0.826 120.449 119.600 0.038 0.000 2.826 81 M HA -0.122 4.358 4.480 0.000 0.000 0.217 81 M C 0.869 177.219 176.300 0.082 0.000 1.049 81 M CA 0.335 55.680 55.300 0.074 0.000 1.052 81 M CB -0.983 31.564 32.600 -0.088 0.000 1.709 81 M HN 0.278 nan 8.290 nan 0.000 0.529 82 D N 2.280 122.719 120.400 0.065 0.000 2.157 82 D HA -0.183 4.457 4.640 0.000 0.000 0.191 82 D C 0.709 177.050 176.300 0.067 0.000 1.004 82 D CA 1.539 55.571 54.000 0.053 0.000 0.854 82 D CB 0.372 41.191 40.800 0.033 0.000 0.936 82 D HN 0.245 nan 8.370 nan 0.000 0.446 83 K N -0.312 120.140 120.400 0.087 0.000 2.508 83 K HA 0.436 4.756 4.320 0.000 0.000 0.260 83 K C -2.847 173.824 176.600 0.118 0.000 0.949 83 K CA -1.758 54.581 56.287 0.086 0.000 0.834 83 K CB 0.590 33.114 32.500 0.041 0.000 1.365 83 K HN -0.081 nan 8.250 nan 0.000 0.437 84 P HA 0.212 nan 4.420 nan 0.000 0.274 84 P C 1.109 178.481 177.300 0.120 0.000 1.237 84 P CA -0.625 62.526 63.100 0.085 0.000 0.793 84 P CB 0.901 32.634 31.700 0.054 0.000 0.977 85 L N 0.717 121.988 121.223 0.080 0.000 1.997 85 L HA -0.227 4.113 4.340 0.000 0.000 0.216 85 L C 1.795 178.719 176.870 0.090 0.000 1.074 85 L CA 1.729 56.613 54.840 0.074 0.000 0.763 85 L CB -0.924 41.165 42.059 0.051 0.000 0.890 85 L HN 0.429 nan 8.230 nan 0.000 0.434 86 N N -0.322 118.437 118.700 0.097 0.000 2.575 86 N HA -0.072 4.668 4.740 0.000 0.000 0.192 86 N C 0.033 175.644 175.510 0.167 0.000 1.200 86 N CA 0.467 53.578 53.050 0.102 0.000 0.897 86 N CB -0.170 38.365 38.487 0.081 0.000 0.990 86 N HN 0.231 nan 8.380 nan 0.000 0.449 87 F N 2.707 122.662 119.950 0.009 0.000 2.293 87 F HA 0.286 4.812 4.527 -0.000 0.000 0.370 87 F C 0.390 176.194 175.800 0.007 0.000 1.090 87 F CA -1.039 56.964 58.000 0.005 0.000 1.133 87 F CB 0.208 39.209 39.000 0.002 0.000 1.360 87 F HN -0.091 nan 8.300 nan 0.000 0.489 88 R N 5.021 125.348 120.500 -0.288 0.000 2.810 88 R HA 0.696 5.036 4.340 0.000 0.000 0.266 88 R C -1.611 174.506 176.300 -0.304 0.000 1.061 88 R CA -0.980 54.945 56.100 -0.291 0.000 0.943 88 R CB 1.666 31.910 30.300 -0.093 0.000 1.237 88 R HN 0.488 nan 8.270 nan 0.000 0.459 161 C N 3.441 122.776 119.300 0.059 0.000 2.705 161 C HA 0.788 5.248 4.460 0.000 0.000 0.365 161 C C 1.171 176.215 174.990 0.090 0.000 1.353 161 C CA -0.333 58.757 59.018 0.119 0.000 2.339 161 C CB -0.519 27.331 27.740 0.184 0.000 2.576 161 C HN 0.837 nan 8.230 nan 0.000 0.716 162 S N 2.273 118.024 115.700 0.085 0.000 2.632 162 S HA 0.499 4.969 4.470 0.000 0.000 0.267 162 S C -2.392 172.134 174.600 -0.124 0.000 1.276 162 S CA -0.315 57.818 58.200 -0.112 0.000 0.998 162 S CB 0.499 63.500 63.200 -0.332 0.000 0.953 162 S HN 0.733 nan 8.310 nan 0.000 0.547 163 P HA 0.233 nan 4.420 nan 0.000 0.268 163 P C -1.174 176.012 177.300 -0.190 0.000 1.205 163 P CA 0.009 63.059 63.100 -0.084 0.000 0.771 163 P CB 0.335 31.982 31.700 -0.089 0.000 0.858 164 W N 0.113 121.390 121.300 -0.037 0.000 3.029 164 W HA 0.516 5.176 4.660 0.000 0.000 0.339 164 W C -0.275 176.222 176.519 -0.035 0.000 1.198 164 W CA -0.446 56.878 57.345 -0.035 0.000 1.148 164 W CB 1.301 30.733 29.460 -0.047 0.000 1.451 164 W HN 0.058 nan 8.180 nan 0.000 0.564 165 S N 2.287 118.153 115.700 0.278 0.000 2.433 165 S HA 0.629 5.099 4.470 0.000 0.000 0.310 165 S C -1.302 173.369 174.600 0.118 0.000 1.097 165 S CA -0.591 57.695 58.200 0.144 0.000 1.103 165 S CB 0.227 63.492 63.200 0.109 0.000 0.992 165 S HN 0.509 nan 8.310 nan 0.000 0.469 166 L N 5.343 126.591 121.223 0.041 0.000 2.287 166 L HA 0.599 4.939 4.340 0.000 0.000 0.287 166 L C -0.751 176.105 176.870 -0.024 0.000 1.022 166 L CA -0.207 54.613 54.840 -0.032 0.000 0.814 166 L CB 1.100 43.102 42.059 -0.094 0.000 1.217 166 L HN 0.743 nan 8.230 nan 0.000 0.420 167 Q N 5.547 125.334 119.800 -0.022 0.000 2.372 167 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 167 Q C -1.453 174.540 176.000 -0.012 0.000 1.078 167 Q CA -0.620 55.180 55.803 -0.006 0.000 0.806 167 Q CB 3.324 32.076 28.738 0.023 0.000 1.332 167 Q HN 0.614 nan 8.270 nan 0.000 0.435 168 I N 1.699 122.267 120.570 -0.003 0.000 2.478 168 I HA 0.338 4.508 4.170 0.000 0.000 0.287 168 I C -0.388 175.743 176.117 0.024 0.000 1.042 168 I CA -0.536 60.769 61.300 0.008 0.000 1.067 168 I CB 1.961 39.959 38.000 -0.003 0.000 1.233 168 I HN 0.610 nan 8.210 nan 0.000 0.431 169 S N 3.486 119.208 115.700 0.037 0.000 2.664 169 S HA 0.646 5.116 4.470 0.000 0.000 0.304 169 S C -0.928 173.696 174.600 0.039 0.000 1.099 169 S CA -0.887 57.336 58.200 0.039 0.000 1.003 169 S CB 2.420 65.646 63.200 0.045 0.000 1.092 169 S HN 0.412 nan 8.310 nan 0.000 0.525 170 D N 0.579 121.001 120.400 0.036 0.000 2.272 170 D HA 0.369 5.009 4.640 0.000 0.000 0.247 170 D C -0.111 176.208 176.300 0.032 0.000 0.990 170 D CA -0.667 53.353 54.000 0.034 0.000 0.931 170 D CB 1.297 42.116 40.800 0.031 0.000 1.195 170 D HN 0.673 nan 8.370 nan 0.000 0.477 171 I N 1.373 121.959 120.570 0.027 0.000 2.648 171 I HA 0.104 4.274 4.170 0.000 0.000 0.284 171 I C -2.137 173.995 176.117 0.025 0.000 1.153 171 I CA -1.399 59.914 61.300 0.022 0.000 1.426 171 I CB 0.813 38.823 38.000 0.016 0.000 1.381 171 I HN 0.049 nan 8.210 nan 0.000 0.571 172 P HA -0.036 nan 4.420 nan 0.000 0.269 172 P C -0.955 176.362 177.300 0.028 0.000 1.205 172 P CA -0.111 63.009 63.100 0.033 0.000 0.780 172 P CB 0.366 32.088 31.700 0.036 0.000 0.858 173 A N 2.002 124.841 122.820 0.031 0.000 2.531 173 A HA 0.410 4.730 4.320 0.000 0.000 0.236 173 A C 0.677 178.274 177.584 0.022 0.000 1.062 173 A CA 0.366 52.419 52.037 0.026 0.000 0.760 173 A CB -0.517 18.500 19.000 0.029 0.000 0.995 173 A HN 0.607 nan 8.150 nan 0.000 0.501 174 A N 1.094 123.925 122.820 0.018 0.000 2.272 174 A HA 0.794 5.114 4.320 0.000 0.000 0.275 174 A C 0.722 178.315 177.584 0.015 0.000 1.096 174 A CA 0.250 52.296 52.037 0.015 0.000 0.822 174 A CB 0.353 19.361 19.000 0.012 0.000 1.088 174 A HN 2.713 nan 8.150 nan 0.000 0.495 175 G N 0.235 109.043 108.800 0.013 0.000 2.318 175 G HA2 0.306 4.266 3.960 0.000 0.000 0.302 175 G HA3 0.306 4.266 3.960 0.000 0.000 0.302 175 G C -1.434 173.473 174.900 0.011 0.000 1.633 175 G CA -0.701 44.407 45.100 0.013 0.000 0.965 175 G HN 1.092 nan 8.290 nan 0.000 0.698 176 N N 0.794 119.500 118.700 0.010 0.000 2.426 176 N HA 0.454 5.194 4.740 0.000 0.000 0.275 176 N C 0.238 175.753 175.510 0.009 0.000 1.019 176 N CA -0.595 52.461 53.050 0.009 0.000 0.941 176 N CB 1.553 40.044 38.487 0.007 0.000 1.123 176 N HN 0.682 nan 8.380 nan 0.000 0.486 177 N N 0.164 118.870 118.700 0.010 0.000 2.921 177 N HA -0.150 4.590 4.740 0.000 0.000 0.248 177 N C -1.199 174.318 175.510 0.012 0.000 1.118 177 N CA 0.198 53.254 53.050 0.010 0.000 0.740 177 N CB -0.765 37.727 38.487 0.008 0.000 1.091 177 N HN 0.630 nan 8.380 nan 0.000 0.553 178 R N 0.026 120.536 120.500 0.015 0.000 2.489 178 R HA 0.256 4.596 4.340 0.000 0.000 0.287 178 R C 1.399 177.711 176.300 0.020 0.000 1.053 178 R CA 0.556 56.668 56.100 0.020 0.000 1.036 178 R CB 0.488 30.803 30.300 0.025 0.000 0.966 178 R HN 0.373 nan 8.270 nan 0.000 0.432 179 S N 1.287 116.997 115.700 0.017 0.000 2.458 179 S HA 0.036 4.507 4.470 0.000 0.000 0.223 179 S C 0.827 175.439 174.600 0.020 0.000 1.019 179 S CA -0.188 58.020 58.200 0.014 0.000 0.937 179 S CB 0.522 63.725 63.200 0.005 0.000 0.788 179 S HN 0.373 nan 8.310 nan 0.000 0.511 180 V N 0.785 120.716 119.914 0.027 0.000 3.078 180 V HA 0.671 4.792 4.120 0.000 0.000 0.311 180 V C -0.754 175.375 176.094 0.058 0.000 1.138 180 V CA -0.769 61.555 62.300 0.040 0.000 1.007 180 V CB 2.139 33.978 31.823 0.027 0.000 1.045 180 V HN 0.390 nan 8.190 nan 0.000 0.432 181 S N 5.031 120.784 115.700 0.089 0.000 2.545 181 S HA 0.593 5.063 4.470 0.000 0.000 0.275 181 S C -0.485 174.169 174.600 0.090 0.000 1.299 181 S CA -0.363 57.897 58.200 0.101 0.000 1.048 181 S CB 0.355 63.652 63.200 0.161 0.000 0.938 181 S HN 0.750 nan 8.310 nan 0.000 0.496 182 M N 4.822 124.466 119.600 0.073 0.000 2.053 182 M HA 0.350 4.830 4.480 0.000 0.000 0.297 182 M C -1.081 175.256 176.300 0.061 0.000 0.921 182 M CA -0.329 55.011 55.300 0.066 0.000 0.918 182 M CB 1.285 33.917 32.600 0.052 0.000 1.499 182 M HN 0.821 nan 8.290 nan 0.000 0.422 183 Q N 2.898 122.738 119.800 0.067 0.000 2.340 183 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 183 Q C -1.297 174.734 176.000 0.051 0.000 1.031 183 Q CA -0.568 55.269 55.803 0.057 0.000 0.804 183 Q CB 2.170 30.946 28.738 0.063 0.000 1.286 183 Q HN 0.627 nan 8.270 nan 0.000 0.448 184 T N 4.705 119.285 114.554 0.044 0.000 2.817 184 T HA 0.425 4.775 4.350 0.000 0.000 0.293 184 T C -0.282 174.441 174.700 0.037 0.000 0.964 184 T CA -0.264 61.860 62.100 0.040 0.000 1.085 184 T CB 0.280 69.168 68.868 0.034 0.000 0.921 184 T HN 0.393 nan 8.240 nan 0.000 0.502 185 I N 2.343 122.934 120.570 0.036 0.000 2.465 185 I HA 0.578 4.748 4.170 0.000 0.000 0.291 185 I C 0.034 176.168 176.117 0.027 0.000 1.014 185 I CA -1.322 59.997 61.300 0.032 0.000 1.093 185 I CB 1.312 39.331 38.000 0.032 0.000 1.267 185 I HN 0.629 nan 8.210 nan 0.000 0.431 186 A N 5.647 128.479 122.820 0.020 0.000 2.258 186 A HA 0.657 4.977 4.320 0.000 0.000 0.316 186 A C -0.224 177.364 177.584 0.007 0.000 1.279 186 A CA -0.434 51.611 52.037 0.013 0.000 0.876 186 A CB 0.936 19.941 19.000 0.008 0.000 1.170 186 A HN 0.818 nan 8.150 nan 0.000 0.520 187 E N 1.742 121.948 120.200 0.009 0.000 2.317 187 E HA 0.689 5.039 4.350 0.000 0.000 0.270 187 E C -1.150 175.452 176.600 0.004 0.000 0.885 187 E CA -0.425 55.980 56.400 0.008 0.000 0.760 187 E CB 2.154 31.867 29.700 0.021 0.000 1.227 187 E HN 0.536 nan 8.360 nan 0.000 0.434 188 T N 2.637 117.190 114.554 -0.001 0.000 2.843 188 T HA 0.493 4.843 4.350 0.000 0.000 0.302 188 T C -1.466 173.239 174.700 0.008 0.000 1.232 188 T CA -0.697 61.402 62.100 -0.002 0.000 1.009 188 T CB 0.986 69.844 68.868 -0.017 0.000 1.254 188 T HN 0.375 nan 8.240 nan 0.000 0.504 189 I N 3.557 124.135 120.570 0.013 0.000 2.378 189 I HA 0.449 4.620 4.170 0.000 0.000 0.291 189 I C -0.082 176.052 176.117 0.030 0.000 0.992 189 I CA -0.802 60.515 61.300 0.029 0.000 1.154 189 I CB 1.416 39.431 38.000 0.026 0.000 1.315 189 I HN 0.634 nan 8.210 nan 0.000 0.448 190 I N 6.462 127.069 120.570 0.060 0.000 2.325 190 I HA 0.193 4.363 4.170 0.000 0.000 0.291 190 I C 1.082 177.241 176.117 0.070 0.000 1.019 190 I CA -0.104 61.233 61.300 0.062 0.000 1.302 190 I CB 1.344 39.403 38.000 0.098 0.000 1.401 190 I HN 0.507 nan 8.210 nan 0.000 0.485 191 L N 4.731 125.976 121.223 0.038 0.000 2.316 191 L HA 0.180 4.521 4.340 0.000 0.000 0.207 191 L C 0.685 177.569 176.870 0.023 0.000 1.070 191 L CA 0.373 55.226 54.840 0.022 0.000 0.820 191 L CB 0.050 42.114 42.059 0.009 0.000 0.992 191 L HN 0.814 nan 8.230 nan 0.000 0.466 192 S N -1.611 114.106 115.700 0.028 0.000 2.656 192 S HA 0.584 5.054 4.470 0.000 0.000 0.265 192 S C -0.818 173.794 174.600 0.020 0.000 1.132 192 S CA -0.318 57.897 58.200 0.025 0.000 0.819 192 S CB 1.667 64.873 63.200 0.009 0.000 1.119 192 S HN 0.108 nan 8.310 nan 0.000 0.476 193 S N -0.198 115.512 115.700 0.017 0.000 2.625 193 S HA 0.996 5.466 4.470 0.000 0.000 0.271 193 S C -0.638 173.966 174.600 0.006 0.000 1.161 193 S CA -0.429 57.776 58.200 0.008 0.000 0.820 193 S CB 0.967 64.171 63.200 0.008 0.000 1.137 193 S HN 2.417 nan 8.310 nan 0.000 0.470 194 A N -0.381 122.439 122.820 0.001 0.000 2.564 194 A HA 1.021 5.341 4.320 0.000 0.000 0.291 194 A C 0.241 177.826 177.584 0.000 0.000 1.102 194 A CA -0.062 51.976 52.037 0.002 0.000 0.660 194 A CB 0.435 19.435 19.000 0.001 0.000 1.283 194 A HN 2.857 nan 8.150 nan 0.000 0.430 195 G N -0.101 108.700 108.800 0.001 0.000 2.466 195 G HA2 -0.010 3.950 3.960 0.000 0.000 0.316 195 G HA3 -0.010 3.950 3.960 0.000 0.000 0.316 195 G C 0.463 175.365 174.900 0.004 0.000 1.270 195 G CA 0.227 45.328 45.100 0.001 0.000 0.982 195 G HN 0.865 nan 8.290 nan 0.000 0.506 196 K N 0.281 120.684 120.400 0.004 0.000 1.965 196 K HA -0.075 4.245 4.320 0.000 0.000 0.220 196 K C 0.747 177.352 176.600 0.009 0.000 1.046 196 K CA 1.528 57.819 56.287 0.007 0.000 0.974 196 K CB -0.363 32.142 32.500 0.007 0.000 0.738 196 K HN 0.472 nan 8.250 nan 0.000 0.444 197 N N 1.749 120.454 118.700 0.008 0.000 2.767 197 N HA 0.027 4.767 4.740 0.000 0.000 0.238 197 N C 0.209 175.721 175.510 0.003 0.000 1.083 197 N CA 0.058 53.114 53.050 0.010 0.000 0.964 197 N CB 1.234 39.729 38.487 0.014 0.000 1.252 197 N HN 0.206 nan 8.380 nan 0.000 0.512 198 S N -0.878 114.826 115.700 0.006 0.000 2.535 198 S HA -0.021 4.449 4.470 0.000 0.000 0.214 198 S C 0.939 175.544 174.600 0.007 0.000 0.980 198 S CA -0.570 57.632 58.200 0.003 0.000 0.907 198 S CB -0.069 63.135 63.200 0.008 0.000 0.790 198 S HN 0.414 nan 8.310 nan 0.000 0.510 199 S N 1.081 116.789 115.700 0.013 0.000 2.568 199 S HA 0.236 4.706 4.470 0.000 0.000 0.282 199 S C 1.135 175.727 174.600 -0.013 0.000 1.338 199 S CA -0.213 58.001 58.200 0.024 0.000 1.045 199 S CB 1.168 64.389 63.200 0.035 0.000 0.873 199 S HN 0.323 nan 8.310 nan 0.000 0.516 200 V N 2.876 122.782 119.914 -0.013 0.000 2.568 200 V HA -0.142 3.978 4.120 0.000 0.000 0.253 200 V C 2.500 178.438 176.094 -0.260 0.000 1.072 200 V CA 2.591 64.790 62.300 -0.168 0.000 1.084 200 V CB -0.819 30.844 31.823 -0.267 0.000 0.676 200 V HN 1.091 nan 8.190 nan 0.000 0.469 201 S N -0.854 114.808 115.700 -0.063 0.000 2.371 201 S HA -0.152 4.318 4.470 0.000 0.000 0.224 201 S C 2.162 176.763 174.600 0.002 0.000 1.029 201 S CA 1.900 60.137 58.200 0.062 0.000 0.978 201 S CB -0.275 63.052 63.200 0.212 0.000 0.833 201 S HN 0.757 nan 8.310 nan 0.000 0.466 202 S N 1.790 117.488 115.700 -0.002 0.000 2.368 202 S HA 0.036 4.507 4.470 0.000 0.000 0.225 202 S C 1.789 176.366 174.600 -0.039 0.000 1.030 202 S CA 1.253 59.456 58.200 0.006 0.000 0.999 202 S CB -0.515 62.691 63.200 0.009 0.000 0.844 202 S HN 0.464 nan 8.310 nan 0.000 0.459 203 L N 0.681 121.844 121.223 -0.101 0.000 2.079 203 L HA -0.117 4.223 4.340 0.000 0.000 0.210 203 L C 2.485 179.242 176.870 -0.189 0.000 1.081 203 L CA 0.843 55.603 54.840 -0.134 0.000 0.752 203 L CB -0.516 41.446 42.059 -0.162 0.000 0.896 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 M N -0.627 118.780 119.600 -0.322 0.000 2.254 204 M HA -0.129 4.351 4.480 0.000 0.000 0.265 204 M C 1.874 178.148 176.300 -0.045 0.000 1.066 204 M CA 1.529 56.596 55.300 -0.387 0.000 1.123 204 M CB -1.335 30.657 32.600 -1.013 0.000 1.388 204 M HN 0.339 nan 8.290 nan 0.000 0.425 205 N N -0.091 118.628 118.700 0.033 0.000 2.142 205 N HA -0.084 4.656 4.740 0.000 0.000 0.186 205 N C 1.837 177.434 175.510 0.146 0.000 1.023 205 N CA 0.977 54.113 53.050 0.144 0.000 0.852 205 N CB -0.254 38.316 38.487 0.139 0.000 0.998 205 N HN 0.422 nan 8.380 nan 0.000 0.424 206 G N 1.208 110.049 108.800 0.067 0.000 2.442 206 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 206 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 206 G C 1.244 176.184 174.900 0.067 0.000 1.141 206 G CA 0.632 45.764 45.100 0.052 0.000 0.763 206 G HN 0.104 nan 8.290 nan 0.000 0.554 207 L N 0.647 121.911 121.223 0.067 0.000 2.610 207 L HA 0.304 4.644 4.340 0.000 0.000 0.232 207 L C 2.063 179.080 176.870 0.246 0.000 1.149 207 L CA 0.854 55.757 54.840 0.106 0.000 0.872 207 L CB -0.277 41.797 42.059 0.024 0.000 0.992 207 L HN 0.438 nan 8.230 nan 0.000 0.447 208 G N -2.584 106.378 108.800 0.270 0.000 2.131 208 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 208 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 208 G C -0.008 175.017 174.900 0.209 0.000 0.990 208 G CA -0.308 44.984 45.100 0.321 0.000 0.671 208 G HN 0.217 nan 8.290 nan 0.000 0.521 209 Y N -1.274 119.089 120.300 0.105 0.000 2.567 209 Y HA 0.737 5.287 4.550 0.000 0.000 0.333 209 Y C 0.526 176.542 175.900 0.193 0.000 1.106 209 Y CA -1.029 57.142 58.100 0.119 0.000 1.157 209 Y CB 2.278 40.797 38.460 0.098 0.000 1.277 209 Y HN 0.130 nan 8.280 nan 0.000 0.490 210 V N 1.912 122.060 119.914 0.390 0.000 2.925 210 V HA 0.242 4.362 4.120 0.000 0.000 0.311 210 V C -1.036 175.250 176.094 0.320 0.000 1.104 210 V CA -1.374 61.129 62.300 0.337 0.000 0.954 210 V CB 2.153 34.023 31.823 0.077 0.000 1.022 210 V HN 0.585 nan 8.190 nan 0.000 0.427 211 F N 2.664 122.556 119.950 -0.096 0.000 2.543 211 F HA 0.224 4.751 4.527 0.000 0.000 0.375 211 F C 1.091 176.653 175.800 -0.396 0.000 1.075 211 F CA 0.811 58.331 58.000 -0.801 0.000 1.225 211 F CB 0.735 39.174 39.000 -0.935 0.000 1.099 211 F HN 0.805 nan 8.300 nan 0.000 0.561 212 E N 5.695 125.175 120.200 -1.200 0.000 2.192 212 E HA 0.173 4.523 4.350 0.000 0.000 0.196 212 E C -0.691 175.433 176.600 -0.793 0.000 0.922 212 E CA 0.251 56.251 56.400 -0.667 0.000 0.924 212 E CB 0.369 29.918 29.700 -0.250 0.000 0.911 212 E HN 0.523 nan 8.360 nan 0.000 0.478 213 F N -0.006 119.224 119.950 -1.199 0.000 2.741 213 F HA 0.442 4.969 4.527 0.000 0.000 0.313 213 F C -1.752 173.777 175.800 -0.451 0.000 1.153 213 F CA -1.074 56.519 58.000 -0.679 0.000 0.931 213 F CB 0.892 39.746 39.000 -0.243 0.000 1.335 213 F HN -0.023 nan 8.300 nan 0.000 0.460 214 Q N 1.508 121.407 119.800 0.165 0.000 2.377 214 Q HA 0.642 4.982 4.340 0.000 0.000 0.279 214 Q C -2.288 173.951 176.000 0.398 0.000 1.049 214 Q CA -0.933 54.971 55.803 0.169 0.000 0.825 214 Q CB 3.207 32.101 28.738 0.260 0.000 1.401 214 Q HN 1.009 nan 8.270 nan 0.000 0.404 215 Y N -0.111 120.311 120.300 0.205 0.000 2.534 215 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 215 Y C -1.895 174.132 175.900 0.212 0.000 1.031 215 Y CA -1.432 56.805 58.100 0.228 0.000 1.022 215 Y CB 1.550 40.152 38.460 0.237 0.000 1.292 215 Y HN 0.658 nan 8.280 nan 0.000 0.459 216 L N 2.851 124.282 121.223 0.347 0.000 2.309 216 L HA 0.738 5.078 4.340 0.000 0.000 0.282 216 L C -0.303 176.810 176.870 0.405 0.000 1.036 216 L CA 0.002 55.002 54.840 0.267 0.000 0.806 216 L CB 1.837 44.031 42.059 0.225 0.000 1.220 216 L HN 0.949 nan 8.230 nan 0.000 0.429 217 T N 5.791 120.519 114.554 0.291 0.000 2.812 217 T HA 0.677 5.027 4.350 0.000 0.000 0.282 217 T C -0.670 174.140 174.700 0.184 0.000 0.990 217 T CA -0.453 61.833 62.100 0.309 0.000 0.960 217 T CB 0.400 69.461 68.868 0.321 0.000 0.948 217 T HN 0.499 nan 8.240 nan 0.000 0.438 218 I N 3.745 124.463 120.570 0.246 0.000 2.509 218 I HA 0.784 4.954 4.170 0.000 0.000 0.293 218 I C 0.700 176.813 176.117 -0.006 0.000 1.020 218 I CA -0.770 60.597 61.300 0.112 0.000 1.088 218 I CB 2.158 40.363 38.000 0.341 0.000 1.267 218 I HN 0.933 nan 8.210 nan 0.000 0.430 219 G N 4.040 112.637 108.800 -0.339 0.000 2.489 219 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 219 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 219 G C -1.537 173.316 174.900 -0.077 0.000 1.311 219 G CA -0.469 44.556 45.100 -0.126 0.000 0.813 219 G HN 0.576 nan 8.290 nan 0.000 0.480 220 V N -1.805 118.235 119.914 0.210 0.000 2.823 220 V HA 0.943 5.063 4.120 0.000 0.000 0.312 220 V C -0.533 175.696 176.094 0.224 0.000 1.072 220 V CA -0.964 61.449 62.300 0.189 0.000 0.937 220 V CB 1.448 33.291 31.823 0.032 0.000 1.013 220 V HN 1.185 nan 8.190 nan 0.000 0.430 221 K N 2.066 122.460 120.400 -0.009 0.000 2.395 221 K HA 0.798 5.118 4.320 0.000 0.000 0.247 221 K C -1.947 174.366 176.600 -0.478 0.000 0.973 221 K CA -0.677 55.511 56.287 -0.163 0.000 0.828 221 K CB 2.578 34.881 32.500 -0.329 0.000 1.272 221 K HN 0.515 nan 8.250 nan 0.000 0.439 222 F N 0.944 120.741 119.950 -0.256 0.000 2.529 222 F HA 0.432 4.959 4.527 0.000 0.000 0.320 222 F C -0.861 174.757 175.800 -0.303 0.000 1.118 222 F CA -0.881 56.995 58.000 -0.207 0.000 0.915 222 F CB 1.431 40.367 39.000 -0.107 0.000 1.161 222 F HN 0.358 nan 8.300 nan 0.000 0.445 223 F N 3.961 123.975 119.950 0.107 0.000 2.411 223 F HA 0.585 5.112 4.527 0.000 0.000 0.350 223 F C 0.347 176.166 175.800 0.032 0.000 1.114 223 F CA -0.302 57.712 58.000 0.024 0.000 1.135 223 F CB 0.983 39.980 39.000 -0.005 0.000 1.120 223 F HN 0.334 nan 8.300 nan 0.000 0.495 224 M N 1.635 121.330 119.600 0.159 0.000 2.739 224 M HA 0.418 4.898 4.480 0.000 0.000 0.284 224 M C -0.340 175.984 176.300 0.039 0.000 1.103 224 M CA -1.167 54.178 55.300 0.076 0.000 0.809 224 M CB 1.591 34.203 32.600 0.021 0.000 1.708 224 M HN 0.301 nan 8.290 nan 0.000 0.481 225 K N 0.001 120.402 120.400 0.001 0.000 2.202 225 K HA 0.227 4.547 4.320 0.000 0.000 0.264 225 K C -0.709 175.871 176.600 -0.033 0.000 1.010 225 K CA 0.070 56.290 56.287 -0.112 0.000 0.940 225 K CB 0.253 32.635 32.500 -0.197 0.000 0.983 225 K HN 0.654 nan 8.250 nan 0.000 0.475 226 H N -0.180 118.921 119.070 0.051 0.000 2.899 226 H HA -0.189 4.367 4.556 0.000 0.000 0.282 226 H C 0.793 176.151 175.328 0.050 0.000 1.198 226 H CA 0.672 56.770 56.048 0.082 0.000 1.140 226 H CB -1.715 28.111 29.762 0.105 0.000 1.317 226 H HN 1.094 nan 8.280 nan 0.000 0.375 227 G N -0.978 107.869 108.800 0.079 0.000 2.159 227 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 227 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 227 G C 0.181 175.072 174.900 -0.015 0.000 0.977 227 G CA -0.011 45.121 45.100 0.053 0.000 0.652 227 G HN 0.566 nan 8.290 nan 0.000 0.531 228 L N 1.053 122.266 121.223 -0.017 0.000 2.410 228 L HA 0.712 5.052 4.340 0.000 0.000 0.273 228 L C 0.172 176.935 176.870 -0.180 0.000 1.144 228 L CA -0.390 54.381 54.840 -0.115 0.000 0.863 228 L CB 0.490 42.510 42.059 -0.064 0.000 1.140 228 L HN 0.155 nan 8.230 nan 0.000 0.463 229 I N 5.591 125.910 120.570 -0.418 0.000 2.569 229 I HA 0.438 4.608 4.170 0.000 0.000 0.296 229 I C -0.737 175.175 176.117 -0.342 0.000 1.028 229 I CA -0.266 60.760 61.300 -0.457 0.000 1.082 229 I CB 1.877 39.441 38.000 -0.727 0.000 1.264 229 I HN 0.485 nan 8.210 nan 0.000 0.429 230 L N 5.690 126.826 121.223 -0.145 0.000 2.356 230 L HA 0.526 4.866 4.340 0.000 0.000 0.277 230 L C -0.881 176.052 176.870 0.105 0.000 0.996 230 L CA -0.367 54.464 54.840 -0.015 0.000 0.822 230 L CB 1.580 43.630 42.059 -0.014 0.000 1.256 230 L HN 0.584 nan 8.230 nan 0.000 0.413 231 E N 4.862 125.144 120.200 0.138 0.000 2.222 231 E HA 0.484 4.834 4.350 0.000 0.000 0.267 231 E C -1.193 175.555 176.600 0.247 0.000 0.884 231 E CA -0.672 55.869 56.400 0.235 0.000 0.764 231 E CB 2.957 32.825 29.700 0.280 0.000 1.169 231 E HN 0.407 nan 8.360 nan 0.000 0.413 232 L N 3.896 125.293 121.223 0.290 0.000 2.295 232 L HA 0.295 4.636 4.340 0.000 0.000 0.281 232 L C -0.580 176.511 176.870 0.368 0.000 1.018 232 L CA -0.367 54.624 54.840 0.252 0.000 0.841 232 L CB 0.842 42.970 42.059 0.114 0.000 1.218 232 L HN 0.527 nan 8.230 nan 0.000 0.424 233 Q N 3.458 123.496 119.800 0.397 0.000 2.387 233 Q HA 0.628 4.968 4.340 0.000 0.000 0.273 233 Q C -1.367 174.780 176.000 0.245 0.000 1.089 233 Q CA -1.129 54.881 55.803 0.344 0.000 0.824 233 Q CB 2.892 31.807 28.738 0.295 0.000 1.367 233 Q HN 0.335 nan 8.270 nan 0.000 0.443 234 K N 1.456 121.911 120.400 0.092 0.000 2.316 234 K HA 0.617 4.938 4.320 0.000 0.000 0.251 234 K C -1.118 175.302 176.600 -0.300 0.000 0.934 234 K CA -0.603 55.506 56.287 -0.296 0.000 0.802 234 K CB 1.753 33.945 32.500 -0.514 0.000 1.171 234 K HN 0.541 nan 8.250 nan 0.000 0.426 235 I N 1.782 122.057 120.570 -0.493 0.000 2.498 235 I HA 0.401 4.571 4.170 0.000 0.000 0.290 235 I C -0.895 175.009 176.117 -0.355 0.000 1.032 235 I CA -0.787 60.397 61.300 -0.193 0.000 1.073 235 I CB 1.606 39.571 38.000 -0.058 0.000 1.251 235 I HN 0.383 nan 8.210 nan 0.000 0.426 236 W N 5.483 126.856 121.300 0.121 0.000 2.619 236 W HA 0.373 5.034 4.660 0.000 0.000 0.327 236 W C -0.249 176.365 176.519 0.159 0.000 1.027 236 W CA -0.529 56.875 57.345 0.097 0.000 1.233 236 W CB 1.955 31.461 29.460 0.076 0.000 1.370 236 W HN 0.505 nan 8.180 nan 0.000 0.453 237 Q N 2.676 122.658 119.800 0.304 0.000 2.340 237 Q HA 0.435 4.775 4.340 0.000 0.000 0.249 237 Q C -0.891 175.275 176.000 0.276 0.000 0.957 237 Q CA 0.241 56.217 55.803 0.289 0.000 0.882 237 Q CB 0.973 29.810 28.738 0.166 0.000 1.235 237 Q HN 0.514 nan 8.270 nan 0.000 0.439 238 I N 3.860 124.591 120.570 0.269 0.000 2.382 238 I HA 0.341 4.511 4.170 0.000 0.000 0.286 238 I C -0.632 175.595 176.117 0.184 0.000 1.002 238 I CA -0.393 61.030 61.300 0.204 0.000 1.135 238 I CB 1.512 39.620 38.000 0.179 0.000 1.288 238 I HN 0.726 nan 8.210 nan 0.000 0.448 239 E N 4.613 124.895 120.200 0.138 0.000 2.445 239 E HA 0.327 4.677 4.350 0.000 0.000 0.273 239 E C -0.076 176.571 176.600 0.079 0.000 0.961 239 E CA -0.850 55.620 56.400 0.116 0.000 0.807 239 E CB 1.651 31.415 29.700 0.108 0.000 1.362 239 E HN 0.337 nan 8.360 nan 0.000 0.453 240 E N 0.679 120.916 120.200 0.062 0.000 2.038 240 E HA -0.225 4.125 4.350 0.000 0.000 0.195 240 E C 1.843 178.469 176.600 0.043 0.000 1.000 240 E CA 1.748 58.174 56.400 0.044 0.000 0.803 240 E CB -0.344 29.376 29.700 0.033 0.000 0.750 240 E HN 0.604 nan 8.360 nan 0.000 0.448 241 A N 0.728 123.574 122.820 0.043 0.000 2.172 241 A HA 0.185 4.505 4.320 0.000 0.000 0.216 241 A C 1.090 178.700 177.584 0.044 0.000 1.154 241 A CA 1.355 53.414 52.037 0.037 0.000 0.701 241 A CB -0.083 18.936 19.000 0.031 0.000 0.789 241 A HN 0.315 nan 8.150 nan 0.000 0.465 242 G N -1.007 107.827 108.800 0.056 0.000 2.337 242 G HA2 0.267 4.227 3.960 0.000 0.000 0.310 242 G HA3 0.267 4.227 3.960 0.000 0.000 0.310 242 G C -1.692 173.262 174.900 0.091 0.000 1.534 242 G CA -0.823 44.315 45.100 0.064 0.000 0.982 242 G HN 0.191 nan 8.290 nan 0.000 0.672 243 N N 1.219 119.982 118.700 0.105 0.000 2.527 243 N HA 0.434 5.174 4.740 0.000 0.000 0.236 243 N C 0.262 175.917 175.510 0.242 0.000 0.999 243 N CA -0.153 52.998 53.050 0.169 0.000 0.935 243 N CB 1.569 40.138 38.487 0.137 0.000 1.132 243 N HN 0.833 nan 8.380 nan 0.000 0.511 244 S N 0.838 116.657 115.700 0.198 0.000 2.537 244 S HA 0.122 4.592 4.470 0.000 0.000 0.275 244 S C 0.177 174.863 174.600 0.144 0.000 1.272 244 S CA -0.865 57.428 58.200 0.155 0.000 1.050 244 S CB 1.909 65.148 63.200 0.066 0.000 0.961 244 S HN 0.538 nan 8.310 nan 0.000 0.496 245 Q N 2.755 122.579 119.800 0.040 0.000 2.389 245 Q HA 0.166 4.506 4.340 0.000 0.000 0.244 245 Q C 0.557 176.388 176.000 -0.282 0.000 1.056 245 Q CA -0.682 54.923 55.803 -0.330 0.000 0.908 245 Q CB 0.186 28.621 28.738 -0.504 0.000 1.273 245 Q HN 0.768 nan 8.270 nan 0.000 0.471 246 I N 2.632 123.050 120.570 -0.253 0.000 2.248 246 I HA -0.249 3.921 4.170 0.000 0.000 0.248 246 I C 2.017 177.996 176.117 -0.230 0.000 1.107 246 I CA 1.632 62.810 61.300 -0.204 0.000 1.373 246 I CB -1.480 36.405 38.000 -0.192 0.000 1.055 246 I HN 0.603 nan 8.210 nan 0.000 0.418 247 T N -2.577 111.781 114.554 -0.327 0.000 3.235 247 T HA 0.116 4.466 4.350 0.000 0.000 0.251 247 T C 0.865 175.384 174.700 -0.301 0.000 1.060 247 T CA -0.112 61.810 62.100 -0.297 0.000 0.949 247 T CB -0.529 68.130 68.868 -0.348 0.000 1.020 247 T HN 0.162 nan 8.240 nan 0.000 0.564 248 S N 0.830 116.370 115.700 -0.268 0.000 2.702 248 S HA 0.339 4.809 4.470 0.000 0.000 0.314 248 S C 1.701 176.210 174.600 -0.152 0.000 1.244 248 S CA 1.095 59.174 58.200 -0.201 0.000 1.058 248 S CB -0.744 62.380 63.200 -0.128 0.000 0.783 248 S HN 1.250 nan 8.310 nan 0.000 0.503 249 G N 3.000 111.713 108.800 -0.146 0.000 2.284 249 G HA2 0.000 3.960 3.960 0.000 0.000 0.216 249 G HA3 0.000 3.960 3.960 0.000 0.000 0.216 249 G C 0.588 175.434 174.900 -0.090 0.000 1.009 249 G CA 0.092 45.138 45.100 -0.091 0.000 0.625 249 G HN 1.639 nan 8.290 nan 0.000 0.501 250 G N -1.131 107.566 108.800 -0.171 0.000 2.588 250 G HA2 0.648 4.608 3.960 0.000 0.000 0.281 250 G HA3 0.648 4.608 3.960 0.000 0.000 0.281 250 G C -1.611 173.096 174.900 -0.323 0.000 1.223 250 G CA -0.374 44.654 45.100 -0.120 0.000 0.871 250 G HN 0.650 nan 8.290 nan 0.000 0.492 251 F N -0.378 119.591 119.950 0.030 0.000 2.563 251 F HA 0.668 5.195 4.527 0.000 0.000 0.316 251 F C -0.189 175.643 175.800 0.052 0.000 1.076 251 F CA -0.784 57.244 58.000 0.047 0.000 0.921 251 F CB 2.320 41.397 39.000 0.128 0.000 1.209 251 F HN 0.378 nan 8.300 nan 0.000 0.462 252 L N 4.116 125.484 121.223 0.242 0.000 2.265 252 L HA 0.577 4.917 4.340 0.000 0.000 0.288 252 L C -1.171 175.848 176.870 0.249 0.000 1.058 252 L CA -0.472 54.492 54.840 0.207 0.000 0.809 252 L CB 0.732 42.897 42.059 0.175 0.000 1.179 252 L HN 0.566 nan 8.230 nan 0.000 0.429 253 L N 5.975 127.322 121.223 0.206 0.000 2.289 253 L HA 0.569 4.909 4.340 0.000 0.000 0.285 253 L C -0.670 176.241 176.870 0.068 0.000 1.049 253 L CA 0.041 54.959 54.840 0.130 0.000 0.804 253 L CB 0.892 42.982 42.059 0.052 0.000 1.195 253 L HN 0.798 nan 8.230 nan 0.000 0.428 254 K N 4.316 124.702 120.400 -0.024 0.000 2.482 254 K HA 0.867 5.187 4.320 0.000 0.000 0.251 254 K C -1.870 174.636 176.600 -0.156 0.000 0.936 254 K CA -0.589 55.511 56.287 -0.311 0.000 0.791 254 K CB 1.786 34.108 32.500 -0.298 0.000 1.213 254 K HN 0.753 nan 8.250 nan 0.000 0.428 255 A N 3.638 126.320 122.820 -0.231 0.000 2.343 255 A HA 0.737 5.057 4.320 0.000 0.000 0.316 255 A C -1.709 175.856 177.584 -0.031 0.000 1.104 255 A CA -0.618 51.349 52.037 -0.115 0.000 0.768 255 A CB 0.494 19.416 19.000 -0.131 0.000 1.213 255 A HN 0.810 nan 8.150 nan 0.000 0.456 256 Y N -0.664 119.555 120.300 -0.135 0.000 2.750 256 Y HA 0.827 5.377 4.550 0.000 0.000 0.335 256 Y C -1.607 174.273 175.900 -0.034 0.000 1.252 256 Y CA -1.574 56.472 58.100 -0.091 0.000 1.064 256 Y CB 0.978 39.383 38.460 -0.092 0.000 1.321 256 Y HN 0.521 nan 8.280 nan 0.000 0.451 257 I N 1.812 122.451 120.570 0.114 0.000 2.680 257 I HA 0.289 4.459 4.170 0.000 0.000 0.291 257 I C -1.516 174.721 176.117 0.200 0.000 1.244 257 I CA -0.658 60.678 61.300 0.060 0.000 1.042 257 I CB 2.402 40.416 38.000 0.023 0.000 1.277 257 I HN 0.710 nan 8.210 nan 0.000 0.423 258 N N 4.703 123.524 118.700 0.202 0.000 2.438 258 N HA 0.641 5.382 4.740 0.000 0.000 0.282 258 N C -1.078 174.502 175.510 0.117 0.000 1.037 258 N CA -0.654 52.501 53.050 0.174 0.000 0.942 258 N CB 2.341 40.938 38.487 0.183 0.000 1.136 258 N HN 0.329 nan 8.380 nan 0.000 0.481 259 V N -0.246 119.726 119.914 0.097 0.000 2.656 259 V HA 0.472 4.592 4.120 0.000 0.000 0.307 259 V C 0.011 176.144 176.094 0.065 0.000 1.051 259 V CA -0.912 61.436 62.300 0.080 0.000 0.893 259 V CB 1.747 33.617 31.823 0.078 0.000 0.999 259 V HN 0.578 nan 8.190 nan 0.000 0.426 260 S N 5.337 121.070 115.700 0.056 0.000 2.643 260 S HA 0.133 4.603 4.470 0.000 0.000 0.329 260 S C 0.630 175.254 174.600 0.040 0.000 1.193 260 S CA 0.164 58.391 58.200 0.045 0.000 1.293 260 S CB -0.778 62.445 63.200 0.038 0.000 1.205 260 S HN 0.953 nan 8.310 nan 0.000 0.550 261 R N 1.820 122.344 120.500 0.040 0.000 3.433 261 R HA -0.261 4.079 4.340 0.000 0.000 0.145 261 R C 1.513 177.832 176.300 0.032 0.000 0.770 261 R CA 1.336 57.458 56.100 0.036 0.000 0.815 261 R CB -0.626 29.692 30.300 0.031 0.000 1.090 261 R HN 1.004 nan 8.270 nan 0.000 0.291 262 G N 2.360 111.179 108.800 0.033 0.000 5.218 262 G HA2 -0.501 3.459 3.960 0.000 0.000 0.342 262 G HA3 -0.501 3.459 3.960 0.000 0.000 0.342 262 G C 0.525 175.443 174.900 0.031 0.000 1.391 262 G CA 1.743 46.860 45.100 0.029 0.000 1.096 262 G HN 1.476 nan 8.290 nan 0.000 0.831 263 T N -0.448 114.123 114.554 0.028 0.000 0.541 263 T HA -0.241 4.109 4.350 0.000 0.000 0.774 263 T C -0.169 174.546 174.700 0.026 0.000 0.992 263 T CA 1.128 63.245 62.100 0.028 0.000 4.077 263 T CB -1.002 67.887 68.868 0.036 0.000 2.303 263 T HN 1.140 nan 8.240 nan 0.000 0.398 264 D N 0.713 121.128 120.400 0.026 0.000 2.308 264 D HA 0.305 4.945 4.640 0.000 0.000 0.251 264 D C 1.423 177.741 176.300 0.030 0.000 1.127 264 D CA -0.214 53.799 54.000 0.022 0.000 0.876 264 D CB 0.623 41.432 40.800 0.016 0.000 1.176 264 D HN 0.490 nan 8.370 nan 0.000 0.446 265 I N 2.133 122.719 120.570 0.027 0.000 2.850 265 I HA -0.203 3.967 4.170 0.000 0.000 0.266 265 I C 1.620 177.762 176.117 0.041 0.000 1.257 265 I CA 0.434 61.753 61.300 0.032 0.000 1.465 265 I CB -0.093 37.922 38.000 0.026 0.000 1.091 265 I HN 0.334 nan 8.210 nan 0.000 0.467 266 D N 1.227 121.649 120.400 0.036 0.000 2.075 266 D HA -0.179 4.462 4.640 0.000 0.000 0.196 266 D C 2.200 178.547 176.300 0.079 0.000 0.985 266 D CA 1.187 55.212 54.000 0.041 0.000 0.834 266 D CB -0.167 40.637 40.800 0.007 0.000 0.987 266 D HN 0.201 nan 8.370 nan 0.000 0.452 267 R N 0.456 120.994 120.500 0.063 0.000 2.139 267 R HA -0.126 4.214 4.340 0.000 0.000 0.243 267 R C 2.180 178.557 176.300 0.128 0.000 1.145 267 R CA 0.892 57.053 56.100 0.102 0.000 0.976 267 R CB -0.103 30.238 30.300 0.067 0.000 0.866 267 R HN 0.125 nan 8.270 nan 0.000 0.449 268 I N 0.613 121.235 120.570 0.087 0.000 2.333 268 I HA -0.147 4.023 4.170 0.000 0.000 0.246 268 I C 1.402 177.558 176.117 0.065 0.000 1.106 268 I CA 1.410 62.752 61.300 0.071 0.000 1.411 268 I CB -1.158 36.873 38.000 0.052 0.000 1.082 268 I HN 0.319 nan 8.210 nan 0.000 0.420 269 N N -0.488 118.256 118.700 0.073 0.000 2.354 269 N HA -0.198 4.542 4.740 0.000 0.000 0.179 269 N C 1.896 177.449 175.510 0.072 0.000 1.021 269 N CA 0.492 53.577 53.050 0.058 0.000 0.887 269 N CB 0.032 38.552 38.487 0.055 0.000 0.974 269 N HN 0.244 nan 8.380 nan 0.000 0.437 270 Y N 1.961 122.248 120.300 -0.022 0.000 2.184 270 Y HA -0.093 4.458 4.550 0.000 0.000 0.290 270 Y C 2.393 178.262 175.900 -0.052 0.000 1.129 270 Y CA 1.273 59.346 58.100 -0.046 0.000 1.144 270 Y CB -0.534 37.899 38.460 -0.045 0.000 0.995 270 Y HN -0.097 nan 8.280 nan 0.000 0.513 271 T N 0.661 115.200 114.554 -0.024 0.000 2.720 271 T HA -0.196 4.154 4.350 0.000 0.000 0.268 271 T C 1.639 176.265 174.700 -0.124 0.000 1.037 271 T CA 1.860 63.907 62.100 -0.089 0.000 1.144 271 T CB -0.248 68.639 68.868 0.032 0.000 0.864 271 T HN 0.460 nan 8.240 nan 0.000 0.444 272 E N 0.606 120.766 120.200 -0.067 0.000 2.085 272 E HA -0.137 4.213 4.350 0.000 0.000 0.194 272 E C 2.460 178.996 176.600 -0.106 0.000 0.994 272 E CA 1.505 57.870 56.400 -0.058 0.000 0.801 272 E CB -0.358 29.328 29.700 -0.023 0.000 0.743 272 E HN 0.431 nan 8.360 nan 0.000 0.453 273 T N 1.161 115.621 114.554 -0.157 0.000 2.684 273 T HA -0.150 4.200 4.350 0.000 0.000 0.267 273 T C 2.166 176.723 174.700 -0.238 0.000 1.036 273 T CA 1.330 63.317 62.100 -0.189 0.000 1.148 273 T CB -0.328 68.404 68.868 -0.227 0.000 0.863 273 T HN -0.019 nan 8.240 nan 0.000 0.436 274 V N 1.554 121.251 119.914 -0.361 0.000 2.287 274 V HA -0.147 3.973 4.120 0.000 0.000 0.248 274 V C 2.530 178.525 176.094 -0.164 0.000 1.053 274 V CA 1.335 63.452 62.300 -0.304 0.000 1.027 274 V CB -0.695 30.927 31.823 -0.336 0.000 0.646 274 V HN 0.322 nan 8.190 nan 0.000 0.447 275 L N -1.076 120.068 121.223 -0.132 0.000 2.017 275 L HA -0.129 4.211 4.340 0.000 0.000 0.208 275 L C 2.416 179.240 176.870 -0.076 0.000 1.073 275 L CA 1.981 56.769 54.840 -0.087 0.000 0.745 275 L CB -1.193 40.831 42.059 -0.059 0.000 0.894 275 L HN 0.271 nan 8.230 nan 0.000 0.432 276 M N -0.591 118.963 119.600 -0.077 0.000 2.108 276 M HA -0.190 4.290 4.480 0.000 0.000 0.261 276 M C 1.983 178.246 176.300 -0.061 0.000 1.066 276 M CA 1.305 56.570 55.300 -0.059 0.000 1.107 276 M CB -1.471 31.097 32.600 -0.055 0.000 1.356 276 M HN 0.307 nan 8.290 nan 0.000 0.406 277 N N 0.672 119.325 118.700 -0.079 0.000 2.120 277 N HA -0.135 4.605 4.740 0.000 0.000 0.188 277 N C 1.823 177.300 175.510 -0.056 0.000 1.024 277 N CA 1.009 54.020 53.050 -0.066 0.000 0.852 277 N CB -0.575 37.865 38.487 -0.079 0.000 1.003 277 N HN 0.280 nan 8.380 nan 0.000 0.424 278 L N 1.895 123.079 121.223 -0.066 0.000 1.994 278 L HA -0.130 4.210 4.340 0.000 0.000 0.208 278 L C 2.286 179.120 176.870 -0.061 0.000 1.071 278 L CA 1.789 56.590 54.840 -0.066 0.000 0.745 278 L CB -0.509 41.503 42.059 -0.079 0.000 0.892 278 L HN 0.057 nan 8.230 nan 0.000 0.431 279 K N -0.223 120.143 120.400 -0.057 0.000 2.074 279 K HA -0.320 4.000 4.320 0.000 0.000 0.209 279 K C 2.299 178.878 176.600 -0.034 0.000 1.048 279 K CA 2.219 58.479 56.287 -0.046 0.000 0.926 279 K CB -0.159 32.320 32.500 -0.034 0.000 0.713 279 K HN 0.345 nan 8.250 nan 0.000 0.444 280 K N 1.118 121.499 120.400 -0.030 0.000 2.025 280 K HA -0.174 4.146 4.320 0.000 0.000 0.207 280 K C 1.920 178.511 176.600 -0.014 0.000 1.049 280 K CA 1.836 58.111 56.287 -0.019 0.000 0.933 280 K CB -0.109 32.378 32.500 -0.021 0.000 0.714 280 K HN 0.209 nan 8.250 nan 0.000 0.438 281 E N -0.068 120.119 120.200 -0.021 0.000 2.331 281 E HA -0.147 4.203 4.350 0.000 0.000 0.199 281 E C 1.127 177.727 176.600 0.001 0.000 1.008 281 E CA 0.945 57.337 56.400 -0.014 0.000 0.843 281 E CB 0.082 29.767 29.700 -0.026 0.000 0.761 281 E HN 0.401 nan 8.360 nan 0.000 0.507 282 L N 0.359 121.576 121.223 -0.010 0.000 2.766 282 L HA 0.167 4.507 4.340 0.000 0.000 0.242 282 L C 0.957 177.842 176.870 0.026 0.000 1.136 282 L CA -0.362 54.479 54.840 0.001 0.000 0.933 282 L CB 0.227 42.231 42.059 -0.091 0.000 1.241 282 L HN 0.099 nan 8.230 nan 0.000 0.522 283 Q N 0.653 120.465 119.800 0.019 0.000 2.386 283 Q HA 0.119 4.459 4.340 0.000 0.000 0.282 283 Q C 1.323 177.359 176.000 0.061 0.000 1.050 283 Q CA 1.324 57.143 55.803 0.026 0.000 0.918 283 Q CB 0.655 29.401 28.738 0.013 0.000 1.266 283 Q HN 0.346 nan 8.270 nan 0.000 0.423 284 G N 2.426 111.262 108.800 0.059 0.000 2.458 284 G HA2 -0.411 3.549 3.960 0.000 0.000 0.237 284 G HA3 -0.411 3.549 3.960 0.000 0.000 0.237 284 G C 0.490 175.473 174.900 0.139 0.000 1.113 284 G CA 0.635 45.779 45.100 0.073 0.000 0.655 284 G HN 0.841 nan 8.290 nan 0.000 0.513 285 Y N 0.516 120.808 120.300 -0.014 0.000 2.186 285 Y HA 0.607 5.157 4.550 0.000 0.000 0.286 285 Y C 1.018 176.912 175.900 -0.010 0.000 1.109 285 Y CA 0.906 58.997 58.100 -0.015 0.000 1.099 285 Y CB 0.400 38.844 38.460 -0.027 0.000 1.030 285 Y HN 0.267 nan 8.280 nan 0.000 0.495 286 I N 2.553 123.018 120.570 -0.175 0.000 2.534 286 I HA 0.193 4.363 4.170 0.000 0.000 0.288 286 I C -1.363 174.674 176.117 -0.133 0.000 1.077 286 I CA -0.709 60.427 61.300 -0.272 0.000 1.051 286 I CB 1.872 39.517 38.000 -0.591 0.000 1.234 286 I HN 0.465 nan 8.210 nan 0.000 0.425 287 E N 8.067 128.229 120.200 -0.064 0.000 2.200 287 E HA 0.518 4.868 4.350 0.000 0.000 0.283 287 E C -1.524 175.063 176.600 -0.021 0.000 1.015 287 E CA -0.739 55.643 56.400 -0.031 0.000 0.819 287 E CB 1.629 31.326 29.700 -0.004 0.000 1.081 287 E HN 0.553 nan 8.360 nan 0.000 0.397 288 L N 3.396 124.608 121.223 -0.018 0.000 2.287 288 L HA 0.441 4.781 4.340 0.000 0.000 0.287 288 L C -0.200 176.686 176.870 0.025 0.000 1.022 288 L CA -0.551 54.290 54.840 0.000 0.000 0.814 288 L CB 1.304 43.345 42.059 -0.030 0.000 1.217 288 L HN 0.796 nan 8.230 nan 0.000 0.420 289 S N 1.652 117.390 115.700 0.064 0.000 2.697 289 S HA 0.669 5.139 4.470 0.000 0.000 0.289 289 S C -0.658 174.009 174.600 0.111 0.000 1.149 289 S CA -0.899 57.341 58.200 0.066 0.000 0.850 289 S CB 1.951 65.180 63.200 0.049 0.000 1.151 289 S HN 0.131 nan 8.310 nan 0.000 0.491 290 V N 3.400 123.365 119.914 0.086 0.000 2.408 290 V HA 0.396 4.516 4.120 0.000 0.000 0.267 290 V C -1.615 174.521 176.094 0.070 0.000 1.047 290 V CA -1.196 61.165 62.300 0.101 0.000 0.937 290 V CB 0.240 32.103 31.823 0.067 0.000 0.999 290 V HN 0.835 nan 8.190 nan 0.000 0.472 291 P HA 0.114 nan 4.420 nan 0.000 0.273 291 P C -0.544 176.737 177.300 -0.032 0.000 1.250 291 P CA -0.449 62.630 63.100 -0.034 0.000 0.793 291 P CB 0.722 32.310 31.700 -0.186 0.000 1.011 292 D N 0.706 121.075 120.400 -0.051 0.000 2.371 292 D HA -0.002 4.638 4.640 0.000 0.000 0.256 292 D C 1.446 177.722 176.300 -0.041 0.000 1.193 292 D CA 0.040 54.017 54.000 -0.038 0.000 0.881 292 D CB 0.641 41.416 40.800 -0.042 0.000 1.143 292 D HN 0.204 nan 8.370 nan 0.000 0.473 293 R N 2.526 123.014 120.500 -0.020 0.000 2.140 293 R HA -0.210 4.131 4.340 0.000 0.000 0.250 293 R C 1.692 177.979 176.300 -0.023 0.000 1.150 293 R CA 1.216 57.307 56.100 -0.014 0.000 0.966 293 R CB -0.114 30.185 30.300 -0.002 0.000 0.869 293 R HN 0.578 nan 8.270 nan 0.000 0.445 294 Q N 0.102 119.886 119.800 -0.026 0.000 2.439 294 Q HA -0.025 4.315 4.340 0.000 0.000 0.211 294 Q C 1.490 177.464 176.000 -0.043 0.000 0.978 294 Q CA 1.082 56.867 55.803 -0.028 0.000 0.897 294 Q CB 0.132 28.854 28.738 -0.028 0.000 0.956 294 Q HN 0.246 nan 8.270 nan 0.000 0.483 295 S N -0.317 115.347 115.700 -0.061 0.000 2.575 295 S HA 0.227 4.697 4.470 0.000 0.000 0.215 295 S C 1.089 175.633 174.600 -0.093 0.000 0.966 295 S CA 0.055 58.203 58.200 -0.087 0.000 0.911 295 S CB 0.241 63.371 63.200 -0.116 0.000 0.780 295 S HN 0.308 nan 8.310 nan 0.000 0.514 296 M N 1.292 120.854 119.600 -0.064 0.000 2.809 296 M HA 0.276 4.756 4.480 0.000 0.000 0.388 296 M C -0.941 175.355 176.300 -0.008 0.000 1.248 296 M CA -0.072 55.201 55.300 -0.045 0.000 0.885 296 M CB 0.774 33.347 32.600 -0.045 0.000 1.386 296 M HN -0.100 nan 8.290 nan 0.000 0.509 297 D N 0.757 121.154 120.400 -0.006 0.000 2.453 297 D HA 0.241 4.881 4.640 0.000 0.000 0.238 297 D C 0.597 176.912 176.300 0.025 0.000 1.088 297 D CA -0.049 53.957 54.000 0.011 0.000 0.854 297 D CB 1.338 42.141 40.800 0.004 0.000 1.076 297 D HN 0.231 nan 8.370 nan 0.000 0.533 298 S N 2.885 118.613 115.700 0.046 0.000 2.631 298 S HA 0.167 4.637 4.470 0.000 0.000 0.217 298 S C 0.953 175.596 174.600 0.072 0.000 0.958 298 S CA -0.445 57.798 58.200 0.071 0.000 0.920 298 S CB 0.050 63.304 63.200 0.091 0.000 0.776 298 S HN 0.311 nan 8.310 nan 0.000 0.517 299 R N 1.222 121.754 120.500 0.053 0.000 2.590 299 R HA 0.317 4.657 4.340 0.000 0.000 0.274 299 R C -0.492 175.834 176.300 0.043 0.000 1.061 299 R CA -0.193 55.938 56.100 0.050 0.000 1.081 299 R CB 0.526 30.847 30.300 0.036 0.000 0.984 299 R HN 0.156 nan 8.270 nan 0.000 0.448 300 V N 2.510 122.450 119.914 0.043 0.000 2.649 300 V HA 0.428 4.548 4.120 0.000 0.000 0.292 300 V C 0.539 176.640 176.094 0.013 0.000 1.055 300 V CA 0.011 62.327 62.300 0.027 0.000 1.023 300 V CB 1.195 33.029 31.823 0.018 0.000 0.992 300 V HN 0.960 nan 8.190 nan 0.000 0.480 301 A N 0.000 122.822 122.820 0.004 0.000 2.254 301 A HA 0.000 4.320 4.320 0.000 0.000 0.244 301 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 301 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486