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 2bsd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFXX XXXXXXXGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.124 62.100 0.041 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 I N 3.087 123.660 120.570 0.005 0.000 2.355 3 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 3 I C 0.246 176.334 176.117 -0.048 0.000 0.999 3 I CA -0.911 60.385 61.300 -0.006 0.000 1.163 3 I CB 1.663 39.611 38.000 -0.087 0.000 1.316 3 I HN 0.415 nan 8.210 nan 0.000 0.454 4 K N 5.878 126.282 120.400 0.006 0.000 2.234 4 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 4 K C -0.853 175.627 176.600 -0.199 0.000 1.038 4 K CA -0.465 55.750 56.287 -0.121 0.000 0.888 4 K CB 1.209 33.714 32.500 0.008 0.000 1.091 4 K HN 0.555 nan 8.250 nan 0.000 0.467 5 N N 2.506 120.969 118.700 -0.395 0.000 2.424 5 N HA 0.269 5.009 4.740 -0.000 0.000 0.271 5 N C -0.159 175.203 175.510 -0.247 0.000 0.985 5 N CA -0.330 52.594 53.050 -0.210 0.000 0.921 5 N CB 0.764 38.960 38.487 -0.486 0.000 1.149 5 N HN 0.383 nan 8.380 nan 0.000 0.492 6 F N -0.275 119.940 119.950 0.441 0.000 2.479 6 F HA 0.122 4.649 4.527 -0.000 0.000 0.280 6 F C 1.536 177.450 175.800 0.189 0.000 0.982 6 F CA 0.035 58.205 58.000 0.285 0.000 1.276 6 F CB 0.041 39.247 39.000 0.344 0.000 1.137 6 F HN 0.247 nan 8.300 nan 0.000 0.660 7 T N 2.503 117.273 114.554 0.360 0.000 4.508 7 T HA 0.205 4.555 4.350 -0.000 0.000 0.232 7 T C -0.917 173.517 174.700 -0.442 0.000 1.027 7 T CA 0.559 62.657 62.100 -0.004 0.000 0.999 7 T CB -1.635 67.249 68.868 0.026 0.000 1.402 7 T HN -0.113 nan 8.240 nan 0.000 1.003 8 F N 0.828 120.725 119.950 -0.087 0.000 2.581 8 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 8 F C -0.253 175.311 175.800 -0.394 0.000 1.113 8 F CA -1.279 56.626 58.000 -0.159 0.000 0.935 8 F CB 1.884 40.801 39.000 -0.138 0.000 1.232 8 F HN 0.230 nan 8.300 nan 0.000 0.445 20 S N 1.130 116.832 115.700 0.004 0.000 2.383 20 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 20 S C 2.511 177.065 174.600 -0.077 0.000 1.026 20 S CA 1.456 59.630 58.200 -0.044 0.000 0.981 20 S CB -0.106 63.076 63.200 -0.030 0.000 0.818 20 S HN 0.847 nan 8.310 nan 0.000 0.472 21 N N 2.197 120.876 118.700 -0.035 0.000 2.244 21 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 21 N C 0.902 176.381 175.510 -0.053 0.000 1.016 21 N CA 1.365 54.399 53.050 -0.026 0.000 0.866 21 N CB -0.917 37.577 38.487 0.012 0.000 0.980 21 N HN 0.484 nan 8.380 nan 0.000 0.430 22 N N 0.833 119.491 118.700 -0.069 0.000 2.142 22 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 22 N C 1.013 176.405 175.510 -0.197 0.000 1.023 22 N CA 1.262 54.253 53.050 -0.098 0.000 0.852 22 N CB -0.065 38.378 38.487 -0.073 0.000 0.998 22 N HN 0.167 nan 8.380 nan 0.000 0.424 23 D N 0.325 120.564 120.400 -0.268 0.000 2.117 23 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 23 D C 2.165 178.051 176.300 -0.689 0.000 0.987 23 D CA 1.077 54.730 54.000 -0.578 0.000 0.829 23 D CB -0.707 39.808 40.800 -0.476 0.000 0.961 23 D HN 0.349 nan 8.370 nan 0.000 0.460 24 G N 1.101 109.722 108.800 -0.298 0.000 2.476 24 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 24 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 24 G C 1.667 176.504 174.900 -0.105 0.000 1.164 24 G CA 0.876 45.903 45.100 -0.121 0.000 0.768 24 G HN 0.281 nan 8.290 nan 0.000 0.560 25 K N -0.374 119.960 120.400 -0.110 0.000 2.057 25 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 25 K C 2.393 178.934 176.600 -0.098 0.000 1.050 25 K CA 1.004 57.244 56.287 -0.078 0.000 0.935 25 K CB -0.348 32.127 32.500 -0.042 0.000 0.715 25 K HN 0.281 nan 8.250 nan 0.000 0.439 26 L N 0.692 121.813 121.223 -0.170 0.000 1.990 26 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 26 L C 2.046 178.898 176.870 -0.030 0.000 1.072 26 L CA 1.893 56.642 54.840 -0.152 0.000 0.755 26 L CB -0.778 41.120 42.059 -0.267 0.000 0.889 26 L HN 0.130 nan 8.230 nan 0.000 0.432 27 Y N -0.563 119.712 120.300 -0.042 0.000 2.224 27 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 27 Y C 2.622 178.488 175.900 -0.057 0.000 1.146 27 Y CA 1.338 59.411 58.100 -0.046 0.000 1.182 27 Y CB -1.036 37.399 38.460 -0.041 0.000 0.983 27 Y HN 0.235 nan 8.280 nan 0.000 0.524 28 M N -1.138 118.504 119.600 0.069 0.000 2.149 28 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 28 M C 2.093 178.376 176.300 -0.029 0.000 1.064 28 M CA 1.827 57.109 55.300 -0.031 0.000 1.102 28 M CB -0.406 32.112 32.600 -0.135 0.000 1.369 28 M HN 0.257 nan 8.290 nan 0.000 0.408 29 M N -0.470 119.120 119.600 -0.015 0.000 2.236 29 M HA -0.114 4.366 4.480 -0.000 0.000 0.266 29 M C 2.016 178.318 176.300 0.003 0.000 1.070 29 M CA 1.193 56.485 55.300 -0.014 0.000 1.137 29 M CB -0.237 32.353 32.600 -0.016 0.000 1.378 29 M HN 0.251 nan 8.290 nan 0.000 0.426 30 L N -0.953 120.288 121.223 0.030 0.000 2.046 30 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 30 L C 2.476 179.352 176.870 0.011 0.000 1.077 30 L CA 1.406 56.265 54.840 0.032 0.000 0.747 30 L CB -0.726 41.375 42.059 0.069 0.000 0.896 30 L HN 0.298 nan 8.230 nan 0.000 0.432 31 T N -1.221 113.338 114.554 0.008 0.000 3.060 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 31 T C 1.000 175.690 174.700 -0.017 0.000 1.079 31 T CA 0.627 62.721 62.100 -0.010 0.000 1.013 31 T CB -0.101 68.757 68.868 -0.016 0.000 0.975 31 T HN 0.587 nan 8.240 nan 0.000 0.518 32 G N 3.007 111.796 108.800 -0.018 0.000 2.324 32 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.292 32 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.292 32 G C -0.097 174.783 174.900 -0.034 0.000 1.079 32 G CA 0.546 45.631 45.100 -0.025 0.000 1.026 32 G HN 0.763 nan 8.290 nan 0.000 0.506 33 M N -0.707 118.862 119.600 -0.051 0.000 2.508 33 M HA 0.798 5.278 4.480 -0.000 0.000 0.327 33 M C -0.135 176.096 176.300 -0.116 0.000 1.160 33 M CA -0.967 54.293 55.300 -0.066 0.000 0.980 33 M CB 1.870 34.432 32.600 -0.063 0.000 1.693 33 M HN 0.154 nan 8.290 nan 0.000 0.452 34 D N 1.251 121.593 120.400 -0.097 0.000 2.564 34 D HA 0.216 4.856 4.640 -0.000 0.000 0.273 34 D C 0.089 176.298 176.300 -0.151 0.000 1.192 34 D CA -0.340 53.576 54.000 -0.140 0.000 1.080 34 D CB 0.199 40.986 40.800 -0.020 0.000 1.160 34 D HN 0.680 nan 8.370 nan 0.000 0.607 35 Y N -0.985 119.339 120.300 0.041 0.000 2.616 35 Y HA 0.130 4.680 4.550 -0.000 0.000 0.296 35 Y C 1.662 177.597 175.900 0.058 0.000 1.154 35 Y CA 0.489 58.621 58.100 0.052 0.000 1.325 35 Y CB 0.007 38.497 38.460 0.050 0.000 1.007 35 Y HN 0.118 nan 8.280 nan 0.000 0.542 36 R N -0.946 119.650 120.500 0.160 0.000 2.466 36 R HA 0.172 4.512 4.340 -0.000 0.000 0.279 36 R C 0.384 176.735 176.300 0.085 0.000 0.976 36 R CA 0.181 56.354 56.100 0.121 0.000 1.081 36 R CB 0.500 30.858 30.300 0.097 0.000 1.215 36 R HN -0.005 nan 8.270 nan 0.000 0.546 37 T N -0.049 114.548 114.554 0.071 0.000 2.778 37 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 37 T C -1.483 173.244 174.700 0.045 0.000 1.144 37 T CA -0.741 61.389 62.100 0.050 0.000 1.010 37 T CB 1.383 70.265 68.868 0.023 0.000 1.325 37 T HN 0.098 nan 8.240 nan 0.000 0.515 38 I N -0.422 120.163 120.570 0.026 0.000 3.145 38 I HA 0.744 4.914 4.170 -0.000 0.000 0.313 38 I C -1.246 174.846 176.117 -0.041 0.000 1.122 38 I CA -1.264 60.032 61.300 -0.007 0.000 0.987 38 I CB 1.965 39.958 38.000 -0.013 0.000 1.236 38 I HN 0.547 nan 8.210 nan 0.000 0.453 39 R N 2.735 123.187 120.500 -0.080 0.000 2.460 39 R HA 0.616 4.956 4.340 -0.000 0.000 0.303 39 R C -0.597 175.604 176.300 -0.166 0.000 0.968 39 R CA -0.684 55.357 56.100 -0.098 0.000 0.889 39 R CB 1.870 32.123 30.300 -0.078 0.000 1.123 39 R HN 0.700 nan 8.270 nan 0.000 0.455 40 R N 2.158 122.557 120.500 -0.169 0.000 2.584 40 R HA 0.357 4.697 4.340 -0.000 0.000 0.276 40 R C -1.539 174.606 176.300 -0.257 0.000 1.046 40 R CA -0.700 55.263 56.100 -0.228 0.000 0.906 40 R CB 1.842 32.042 30.300 -0.167 0.000 1.215 40 R HN 0.487 nan 8.270 nan 0.000 0.449 41 K N 2.394 122.578 120.400 -0.359 0.000 2.565 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.249 41 K C -1.666 174.578 176.600 -0.593 0.000 0.958 41 K CA -0.501 55.439 56.287 -0.577 0.000 0.806 41 K CB 1.340 33.259 32.500 -0.969 0.000 1.194 41 K HN 0.405 nan 8.250 nan 0.000 0.434 42 D N 4.572 124.739 120.400 -0.388 0.000 2.374 42 D HA 0.087 4.726 4.640 -0.000 0.000 0.240 42 D C 0.279 176.439 176.300 -0.233 0.000 1.229 42 D CA -0.038 53.844 54.000 -0.197 0.000 0.895 42 D CB 0.203 40.979 40.800 -0.040 0.000 1.046 42 D HN 0.593 nan 8.370 nan 0.000 0.498 43 W N 1.546 122.860 121.300 0.024 0.000 2.467 43 W HA -0.035 4.624 4.660 -0.000 0.000 0.275 43 W C 1.038 177.571 176.519 0.024 0.000 1.239 43 W CA 0.112 57.468 57.345 0.018 0.000 1.266 43 W CB 0.334 29.803 29.460 0.015 0.000 1.112 43 W HN 0.110 nan 8.180 nan 0.000 0.576 44 S N -0.525 115.307 115.700 0.220 0.000 2.542 44 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 44 S C -0.214 174.443 174.600 0.096 0.000 1.089 44 S CA -0.766 57.518 58.200 0.140 0.000 0.961 44 S CB 1.488 64.772 63.200 0.141 0.000 1.062 44 S HN -0.198 nan 8.310 nan 0.000 0.483 45 S N 3.775 119.513 115.700 0.063 0.000 2.525 45 S HA 0.223 4.693 4.470 -0.000 0.000 0.285 45 S C -2.339 172.281 174.600 0.034 0.000 1.283 45 S CA -0.613 57.611 58.200 0.040 0.000 1.072 45 S CB 0.121 63.333 63.200 0.020 0.000 0.867 45 S HN 0.389 nan 8.310 nan 0.000 0.492 46 P HA 0.150 nan 4.420 nan 0.000 0.266 46 P C -1.007 176.239 177.300 -0.090 0.000 1.195 46 P CA 0.025 63.081 63.100 -0.073 0.000 0.768 46 P CB 0.336 31.926 31.700 -0.184 0.000 0.838 47 L N 3.429 124.590 121.223 -0.103 0.000 2.313 47 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 47 L C 0.321 177.132 176.870 -0.099 0.000 1.013 47 L CA -0.790 54.005 54.840 -0.075 0.000 0.816 47 L CB 1.129 43.166 42.059 -0.037 0.000 1.236 47 L HN 0.252 nan 8.230 nan 0.000 0.419 48 N N 1.554 120.205 118.700 -0.080 0.000 2.455 48 N HA 0.366 5.106 4.740 -0.000 0.000 0.280 48 N C -0.325 175.155 175.510 -0.049 0.000 1.055 48 N CA -0.181 52.824 53.050 -0.074 0.000 0.961 48 N CB 1.931 40.378 38.487 -0.066 0.000 1.121 48 N HN 0.573 nan 8.380 nan 0.000 0.476 49 T N -0.352 114.176 114.554 -0.043 0.000 2.991 49 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 49 T C 0.217 174.902 174.700 -0.024 0.000 1.015 49 T CA 0.276 62.359 62.100 -0.028 0.000 1.007 49 T CB 0.958 69.813 68.868 -0.021 0.000 1.034 49 T HN 0.739 nan 8.240 nan 0.000 0.446 50 A N 4.129 126.938 122.820 -0.020 0.000 5.578 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.312 50 A C 0.460 178.032 177.584 -0.020 0.000 1.861 50 A CA 1.286 53.314 52.037 -0.016 0.000 0.719 50 A CB -1.745 17.249 19.000 -0.011 0.000 1.323 50 A HN 1.252 nan 8.150 nan 0.000 0.387 51 L N 1.688 122.902 121.223 -0.015 0.000 2.719 51 L HA 0.322 4.662 4.340 -0.000 0.000 0.236 51 L C 0.000 176.861 176.870 -0.015 0.000 1.285 51 L CA -0.092 54.739 54.840 -0.016 0.000 1.222 51 L CB -0.872 41.182 42.059 -0.009 0.000 1.493 51 L HN 0.504 nan 8.230 nan 0.000 0.415 52 N N 0.088 118.773 118.700 -0.025 0.000 2.331 52 N HA 0.458 5.198 4.740 -0.000 0.000 0.280 52 N C -1.283 174.189 175.510 -0.063 0.000 1.155 52 N CA -0.510 52.524 53.050 -0.027 0.000 0.822 52 N CB 3.286 41.764 38.487 -0.016 0.000 1.619 52 N HN -0.189 nan 8.380 nan 0.000 0.476 53 V N 1.314 121.173 119.914 -0.090 0.000 2.409 53 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 53 V C 0.010 175.962 176.094 -0.236 0.000 1.020 53 V CA -0.633 61.538 62.300 -0.216 0.000 0.848 53 V CB 1.637 33.254 31.823 -0.343 0.000 0.990 53 V HN 0.606 nan 8.190 nan 0.000 0.430 54 Q N 3.868 123.543 119.800 -0.208 0.000 2.331 54 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 54 Q C -1.518 174.367 176.000 -0.193 0.000 0.957 54 Q CA -0.599 55.132 55.803 -0.120 0.000 0.923 54 Q CB 0.741 29.459 28.738 -0.033 0.000 1.212 54 Q HN 0.707 nan 8.270 nan 0.000 0.443 55 Y N 2.943 123.294 120.300 0.084 0.000 2.486 55 Y HA 0.026 4.576 4.550 -0.000 0.000 0.348 55 Y C 1.651 177.600 175.900 0.083 0.000 1.000 55 Y CA 0.094 58.250 58.100 0.094 0.000 1.253 55 Y CB 0.967 39.504 38.460 0.128 0.000 1.140 55 Y HN 0.718 nan 8.280 nan 0.000 0.526 56 T N -1.471 113.189 114.554 0.176 0.000 2.809 56 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 56 T C 0.568 175.364 174.700 0.160 0.000 1.039 56 T CA 0.868 63.048 62.100 0.134 0.000 1.141 56 T CB 0.031 68.954 68.868 0.093 0.000 0.869 56 T HN 0.417 nan 8.240 nan 0.000 0.437 57 N N 0.803 119.619 118.700 0.194 0.000 2.793 57 N HA 0.249 4.989 4.740 -0.000 0.000 0.251 57 N C -2.082 173.594 175.510 0.276 0.000 1.308 57 N CA -0.194 52.992 53.050 0.228 0.000 0.781 57 N CB 1.315 39.936 38.487 0.225 0.000 1.439 57 N HN 0.138 nan 8.380 nan 0.000 0.562 58 T N 1.208 115.885 114.554 0.205 0.000 2.840 58 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 58 T C -0.481 174.213 174.700 -0.010 0.000 0.991 58 T CA -0.279 61.864 62.100 0.073 0.000 0.964 58 T CB 1.077 69.959 68.868 0.023 0.000 0.954 58 T HN 0.211 nan 8.240 nan 0.000 0.438 59 S N 2.982 118.668 115.700 -0.023 0.000 2.554 59 S HA 0.684 5.153 4.470 -0.000 0.000 0.278 59 S C -0.262 174.071 174.600 -0.445 0.000 1.242 59 S CA -0.594 57.503 58.200 -0.172 0.000 1.051 59 S CB 0.383 63.725 63.200 0.237 0.000 0.986 59 S HN 0.514 nan 8.310 nan 0.000 0.502 60 I N 2.635 122.721 120.570 -0.806 0.000 2.686 60 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 60 I C -1.094 174.500 176.117 -0.873 0.000 1.114 60 I CA -0.584 60.181 61.300 -0.892 0.000 1.038 60 I CB 1.929 39.225 38.000 -1.174 0.000 1.238 60 I HN 0.453 nan 8.210 nan 0.000 0.420 61 I N 4.823 125.130 120.570 -0.437 0.000 2.389 61 I HA 0.677 4.847 4.170 -0.000 0.000 0.288 61 I C -0.271 175.787 176.117 -0.098 0.000 0.999 61 I CA -0.358 60.822 61.300 -0.200 0.000 1.129 61 I CB 1.760 39.734 38.000 -0.043 0.000 1.288 61 I HN 0.585 nan 8.210 nan 0.000 0.444 62 A N 4.064 126.919 122.820 0.059 0.000 2.398 62 A HA 0.689 5.009 4.320 -0.000 0.000 0.301 62 A C 0.522 178.239 177.584 0.222 0.000 1.041 62 A CA -0.121 52.020 52.037 0.174 0.000 0.711 62 A CB 1.392 20.573 19.000 0.302 0.000 1.240 62 A HN 1.103 nan 8.150 nan 0.000 0.420 63 G N 1.062 109.971 108.800 0.182 0.000 2.283 63 G HA2 0.137 4.097 3.960 -0.000 0.000 0.280 63 G HA3 0.137 4.097 3.960 -0.000 0.000 0.280 63 G C 1.653 176.606 174.900 0.087 0.000 1.029 63 G CA 1.381 46.598 45.100 0.194 0.000 0.840 63 G HN 2.856 nan 8.290 nan 0.000 0.505 64 G N -1.714 107.114 108.800 0.047 0.000 2.166 64 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 64 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 64 G C 0.476 175.471 174.900 0.158 0.000 0.986 64 G CA 0.896 46.056 45.100 0.101 0.000 0.683 64 G HN 1.025 nan 8.290 nan 0.000 0.527 65 R N -0.463 120.109 120.500 0.120 0.000 2.255 65 R HA 0.445 4.785 4.340 -0.000 0.000 0.326 65 R C -0.450 176.000 176.300 0.250 0.000 0.986 65 R CA -1.077 55.064 56.100 0.068 0.000 0.847 65 R CB 0.832 31.020 30.300 -0.187 0.000 1.111 65 R HN 0.305 nan 8.270 nan 0.000 0.452 66 Y N 4.714 125.100 120.300 0.145 0.000 2.316 66 Y HA 0.391 4.940 4.550 -0.000 0.000 0.331 66 Y C -0.703 175.469 175.900 0.454 0.000 1.083 66 Y CA -0.490 57.686 58.100 0.126 0.000 1.206 66 Y CB 0.487 38.965 38.460 0.030 0.000 1.195 66 Y HN 0.555 nan 8.280 nan 0.000 0.497 67 F N 1.695 121.454 119.950 -0.318 0.000 2.686 67 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 67 F C -1.696 173.898 175.800 -0.343 0.000 1.128 67 F CA -1.362 56.573 58.000 -0.109 0.000 0.946 67 F CB 1.393 40.427 39.000 0.057 0.000 1.336 67 F HN 0.356 nan 8.300 nan 0.000 0.457 68 E N 2.035 122.334 120.200 0.166 0.000 2.210 68 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 68 E C -1.464 175.233 176.600 0.161 0.000 0.883 68 E CA -0.886 55.567 56.400 0.088 0.000 0.761 68 E CB 2.828 32.662 29.700 0.223 0.000 1.156 68 E HN 0.586 nan 8.360 nan 0.000 0.412 69 L N 4.435 125.720 121.223 0.103 0.000 2.259 69 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 69 L C -0.679 176.284 176.870 0.156 0.000 1.051 69 L CA -0.351 54.565 54.840 0.126 0.000 0.824 69 L CB 0.073 42.176 42.059 0.073 0.000 1.206 69 L HN 0.365 nan 8.230 nan 0.000 0.429 70 L N 4.309 125.618 121.223 0.143 0.000 2.324 70 L HA 0.359 4.698 4.340 -0.000 0.000 0.274 70 L C 0.041 176.981 176.870 0.116 0.000 1.012 70 L CA -0.564 54.355 54.840 0.132 0.000 0.859 70 L CB 0.863 42.994 42.059 0.120 0.000 1.224 70 L HN 0.666 nan 8.230 nan 0.000 0.429 71 N N 1.760 120.534 118.700 0.123 0.000 2.688 71 N HA -0.230 4.510 4.740 -0.000 0.000 0.258 71 N C -0.332 175.243 175.510 0.109 0.000 1.016 71 N CA 0.426 53.537 53.050 0.102 0.000 0.747 71 N CB -0.471 38.059 38.487 0.072 0.000 0.895 71 N HN 0.576 nan 8.380 nan 0.000 0.543 72 E N 0.773 121.068 120.200 0.159 0.000 2.113 72 E HA 0.315 4.665 4.350 -0.000 0.000 0.273 72 E C -0.918 175.807 176.600 0.208 0.000 0.924 72 E CA -0.369 56.133 56.400 0.170 0.000 0.764 72 E CB 1.042 30.852 29.700 0.184 0.000 1.104 72 E HN 0.121 nan 8.360 nan 0.000 0.406 73 T N 3.898 118.533 114.554 0.135 0.000 2.799 73 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 73 T C -0.648 174.126 174.700 0.124 0.000 0.973 73 T CA -0.584 61.579 62.100 0.105 0.000 1.035 73 T CB 0.905 69.804 68.868 0.053 0.000 0.932 73 T HN 0.261 nan 8.240 nan 0.000 0.469 74 V N 2.790 122.787 119.914 0.139 0.000 2.435 74 V HA 0.686 4.806 4.120 -0.000 0.000 0.290 74 V C 0.466 176.601 176.094 0.067 0.000 1.030 74 V CA -1.207 61.170 62.300 0.129 0.000 0.881 74 V CB 1.258 33.202 31.823 0.201 0.000 0.983 74 V HN 1.059 nan 8.190 nan 0.000 0.445 75 A N 5.995 128.847 122.820 0.053 0.000 2.363 75 A HA 0.789 5.109 4.320 -0.000 0.000 0.270 75 A C -0.461 177.140 177.584 0.029 0.000 1.121 75 A CA -0.278 51.778 52.037 0.031 0.000 0.800 75 A CB 0.242 19.258 19.000 0.027 0.000 1.052 75 A HN 0.813 nan 8.150 nan 0.000 0.493 76 L N 1.436 122.668 121.223 0.015 0.000 2.322 76 L HA 0.537 4.876 4.340 -0.000 0.000 0.269 76 L C 0.394 177.270 176.870 0.009 0.000 1.012 76 L CA -0.946 53.901 54.840 0.011 0.000 0.815 76 L CB 1.865 43.921 42.059 -0.006 0.000 1.295 76 L HN 0.866 nan 8.230 nan 0.000 0.438 77 K N 0.567 120.974 120.400 0.012 0.000 2.172 77 K HA 0.548 4.868 4.320 -0.000 0.000 0.276 77 K C 0.002 176.604 176.600 0.004 0.000 1.013 77 K CA -0.498 55.795 56.287 0.011 0.000 0.913 77 K CB 1.558 34.069 32.500 0.020 0.000 1.055 77 K HN 0.653 nan 8.250 nan 0.000 0.461 78 G N 2.041 110.842 108.800 0.003 0.000 2.483 78 G HA2 0.101 4.061 3.960 -0.000 0.000 0.248 78 G HA3 0.101 4.061 3.960 -0.000 0.000 0.248 78 G C -0.410 174.490 174.900 -0.000 0.000 1.248 78 G CA -0.193 44.906 45.100 -0.002 0.000 0.838 78 G HN 0.966 nan 8.290 nan 0.000 0.566 79 D N -0.871 119.526 120.400 -0.005 0.000 2.699 79 D HA -0.178 4.462 4.640 -0.000 0.000 0.239 79 D C 0.606 176.906 176.300 -0.000 0.000 1.136 79 D CA 1.621 55.619 54.000 -0.004 0.000 0.668 79 D CB -1.184 39.615 40.800 -0.000 0.000 1.060 79 D HN 0.830 nan 8.370 nan 0.000 0.429 80 S N -2.969 112.728 115.700 -0.005 0.000 2.672 80 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 80 S C -0.568 174.019 174.600 -0.022 0.000 1.171 80 S CA -0.913 57.288 58.200 0.002 0.000 0.817 80 S CB 2.579 65.791 63.200 0.021 0.000 1.150 80 S HN -0.048 nan 8.310 nan 0.000 0.478 81 V N 2.458 122.361 119.914 -0.018 0.000 2.364 81 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 81 V C -0.332 175.685 176.094 -0.128 0.000 1.036 81 V CA -0.658 61.574 62.300 -0.113 0.000 0.880 81 V CB 0.526 32.280 31.823 -0.115 0.000 0.991 81 V HN 0.774 nan 8.190 nan 0.000 0.460 82 N N 4.005 122.595 118.700 -0.183 0.000 2.422 82 N HA 0.368 5.108 4.740 -0.000 0.000 0.266 82 N C -1.268 174.102 175.510 -0.234 0.000 1.007 82 N CA -0.323 52.670 53.050 -0.095 0.000 0.941 82 N CB 1.629 40.088 38.487 -0.047 0.000 1.115 82 N HN 0.561 nan 8.380 nan 0.000 0.492 83 Y N 2.392 122.707 120.300 0.024 0.000 2.404 83 Y HA 0.294 4.844 4.550 -0.000 0.000 0.344 83 Y C 0.543 176.454 175.900 0.018 0.000 0.970 83 Y CA -0.747 57.349 58.100 -0.007 0.000 1.180 83 Y CB 0.770 39.279 38.460 0.082 0.000 1.138 83 Y HN 0.265 nan 8.280 nan 0.000 0.510 84 I N 4.767 125.273 120.570 -0.105 0.000 2.352 84 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 84 I C -0.160 175.750 176.117 -0.345 0.000 1.036 84 I CA -0.550 60.626 61.300 -0.207 0.000 1.336 84 I CB -0.126 37.602 38.000 -0.454 0.000 1.407 84 I HN 0.591 nan 8.210 nan 0.000 0.497 85 H N 3.705 122.758 119.070 -0.029 0.000 2.492 85 H HA 0.678 5.234 4.556 -0.000 0.000 0.345 85 H C 0.021 175.535 175.328 0.310 0.000 1.136 85 H CA -0.595 55.536 56.048 0.138 0.000 1.202 85 H CB 1.755 31.583 29.762 0.110 0.000 1.524 85 H HN 0.718 nan 8.280 nan 0.000 0.506 86 A N 3.105 126.239 122.820 0.523 0.000 2.274 86 A HA 0.389 4.709 4.320 -0.000 0.000 0.309 86 A C -0.464 177.264 177.584 0.240 0.000 1.226 86 A CA -0.808 51.449 52.037 0.366 0.000 0.853 86 A CB 0.163 19.403 19.000 0.400 0.000 1.146 86 A HN 0.784 nan 8.150 nan 0.000 0.518 87 N N 2.114 120.885 118.700 0.117 0.000 2.407 87 N HA 0.483 5.222 4.740 -0.000 0.000 0.277 87 N C -1.551 173.960 175.510 0.001 0.000 0.995 87 N CA -0.209 52.885 53.050 0.073 0.000 0.903 87 N CB 1.930 40.446 38.487 0.048 0.000 1.218 87 N HN 0.441 nan 8.380 nan 0.000 0.487 88 I N 1.361 121.956 120.570 0.043 0.000 2.382 88 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 88 I C -0.226 175.923 176.117 0.053 0.000 1.002 88 I CA -0.370 60.956 61.300 0.043 0.000 1.135 88 I CB 1.282 39.381 38.000 0.165 0.000 1.288 88 I HN 0.284 nan 8.210 nan 0.000 0.448 89 D N 6.441 126.852 120.400 0.019 0.000 2.454 89 D HA 0.320 4.960 4.640 -0.000 0.000 0.247 89 D C 0.717 177.043 176.300 0.044 0.000 1.129 89 D CA -0.316 53.699 54.000 0.025 0.000 0.877 89 D CB 1.253 42.052 40.800 -0.002 0.000 1.082 89 D HN 0.401 nan 8.370 nan 0.000 0.537 90 L N 2.221 123.496 121.223 0.087 0.000 2.201 90 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 90 L C 2.431 179.353 176.870 0.086 0.000 1.105 90 L CA 1.329 56.246 54.840 0.128 0.000 0.775 90 L CB -0.489 41.660 42.059 0.151 0.000 0.913 90 L HN 0.472 nan 8.230 nan 0.000 0.440 91 T N -3.502 111.081 114.554 0.049 0.000 2.881 91 T HA -0.163 4.186 4.350 -0.000 0.000 0.270 91 T C 1.222 175.932 174.700 0.017 0.000 1.068 91 T CA 0.591 62.709 62.100 0.030 0.000 1.131 91 T CB -0.203 68.675 68.868 0.016 0.000 0.871 91 T HN 0.142 nan 8.240 nan 0.000 0.479 92 Q N 2.061 121.866 119.800 0.009 0.000 2.837 92 Q HA 0.262 4.602 4.340 -0.000 0.000 0.235 92 Q C 1.184 177.178 176.000 -0.010 0.000 1.348 92 Q CA 0.039 55.835 55.803 -0.012 0.000 0.990 92 Q CB 0.074 28.794 28.738 -0.031 0.000 1.570 92 Q HN 0.472 nan 8.270 nan 0.000 0.575 93 T N 0.692 115.250 114.554 0.006 0.000 2.653 93 T HA -0.267 4.082 4.350 -0.000 0.000 0.268 93 T C 1.608 176.325 174.700 0.028 0.000 1.035 93 T CA 2.056 64.173 62.100 0.028 0.000 1.154 93 T CB 0.161 69.018 68.868 -0.019 0.000 0.862 93 T HN 0.636 nan 8.240 nan 0.000 0.441 94 A N 1.700 124.514 122.820 -0.011 0.000 1.929 94 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 94 A C 1.154 178.706 177.584 -0.054 0.000 1.176 94 A CA 0.730 52.757 52.037 -0.017 0.000 0.628 94 A CB 0.038 19.022 19.000 -0.026 0.000 0.816 94 A HN 0.549 nan 8.150 nan 0.000 0.444 95 N N -0.246 118.404 118.700 -0.083 0.000 2.752 95 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 95 N C -2.581 172.821 175.510 -0.180 0.000 1.562 95 N CA -0.901 52.066 53.050 -0.139 0.000 0.788 95 N CB 1.295 39.719 38.487 -0.105 0.000 1.192 95 N HN 0.226 nan 8.380 nan 0.000 0.503 96 P HA -0.015 nan 4.420 nan 0.000 0.225 96 P C 0.386 177.495 177.300 -0.319 0.000 1.156 96 P CA 0.631 63.574 63.100 -0.261 0.000 0.787 96 P CB 0.713 32.213 31.700 -0.333 0.000 0.802 97 V N 0.724 120.365 119.914 -0.454 0.000 2.459 97 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 97 V C 0.335 176.248 176.094 -0.301 0.000 1.029 97 V CA -0.412 61.602 62.300 -0.477 0.000 0.874 97 V CB 1.612 32.888 31.823 -0.912 0.000 0.985 97 V HN 0.194 nan 8.190 nan 0.000 0.438 98 S N 5.088 120.675 115.700 -0.188 0.000 2.627 98 S HA 0.842 5.312 4.470 -0.000 0.000 0.283 98 S C -1.224 173.373 174.600 -0.004 0.000 1.127 98 S CA -0.898 57.251 58.200 -0.085 0.000 0.863 98 S CB 1.838 65.008 63.200 -0.051 0.000 1.121 98 S HN 0.457 nan 8.310 nan 0.000 0.479 99 L N 2.107 123.362 121.223 0.055 0.000 2.334 99 L HA 0.800 5.140 4.340 -0.000 0.000 0.273 99 L C -0.168 176.774 176.870 0.121 0.000 1.013 99 L CA -0.645 54.280 54.840 0.142 0.000 0.816 99 L CB 2.184 44.363 42.059 0.199 0.000 1.278 99 L HN 1.021 nan 8.230 nan 0.000 0.431 100 S N 0.920 116.710 115.700 0.149 0.000 2.569 100 S HA 0.865 5.335 4.470 -0.000 0.000 0.280 100 S C -0.862 173.824 174.600 0.142 0.000 1.111 100 S CA -0.816 57.448 58.200 0.108 0.000 0.887 100 S CB 2.176 65.405 63.200 0.049 0.000 1.095 100 S HN 0.716 nan 8.310 nan 0.000 0.476 101 A N 1.666 124.549 122.820 0.105 0.000 2.303 101 A HA 0.788 5.108 4.320 -0.000 0.000 0.320 101 A C -0.261 177.387 177.584 0.106 0.000 1.192 101 A CA -0.623 51.483 52.037 0.116 0.000 0.821 101 A CB 0.557 19.602 19.000 0.074 0.000 1.188 101 A HN 0.857 nan 8.150 nan 0.000 0.492 102 E N 0.584 120.886 120.200 0.170 0.000 2.392 102 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 102 E C 0.351 177.078 176.600 0.212 0.000 0.924 102 E CA -0.252 56.219 56.400 0.119 0.000 0.784 102 E CB 1.664 31.349 29.700 -0.026 0.000 1.292 102 E HN 0.653 nan 8.360 nan 0.000 0.447 103 T N -2.062 112.570 114.554 0.130 0.000 3.118 103 T HA 0.335 4.685 4.350 -0.000 0.000 0.260 103 T C 0.496 175.281 174.700 0.142 0.000 1.139 103 T CA 0.332 62.525 62.100 0.155 0.000 1.085 103 T CB 0.088 69.000 68.868 0.073 0.000 0.934 103 T HN 0.436 nan 8.240 nan 0.000 0.518 104 A N 0.909 123.720 122.820 -0.014 0.000 2.594 104 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 104 A C -0.972 176.299 177.584 -0.521 0.000 1.105 104 A CA -0.960 50.826 52.037 -0.418 0.000 0.694 104 A CB 0.831 19.700 19.000 -0.219 0.000 1.291 104 A HN 0.111 nan 8.150 nan 0.000 0.410 105 N N 1.446 119.641 118.700 -0.842 0.000 2.406 105 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 105 N C -0.608 174.903 175.510 0.001 0.000 1.203 105 N CA 0.178 53.053 53.050 -0.291 0.000 0.945 105 N CB 0.041 38.354 38.487 -0.289 0.000 1.165 105 N HN 0.496 nan 8.380 nan 0.000 0.485 106 N N 1.381 120.269 118.700 0.313 0.000 2.328 106 N HA 0.037 4.777 4.740 -0.000 0.000 0.247 106 N C -0.597 175.014 175.510 0.168 0.000 1.165 106 N CA -0.141 52.977 53.050 0.114 0.000 0.873 106 N CB 0.247 38.681 38.487 -0.087 0.000 1.125 106 N HN 0.290 nan 8.380 nan 0.000 0.513 107 S N 2.052 117.886 115.700 0.224 0.000 2.626 107 S HA -0.053 4.417 4.470 -0.000 0.000 0.303 107 S C 1.364 176.026 174.600 0.103 0.000 1.256 107 S CA 0.023 58.325 58.200 0.170 0.000 1.069 107 S CB 0.283 63.554 63.200 0.118 0.000 0.807 107 S HN 0.538 nan 8.310 nan 0.000 0.500 108 N N 1.445 120.202 118.700 0.095 0.000 2.181 108 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 108 N C 0.930 176.467 175.510 0.045 0.000 1.182 108 N CA 0.411 53.493 53.050 0.053 0.000 0.893 108 N CB -0.308 38.197 38.487 0.031 0.000 1.032 108 N HN 0.778 nan 8.380 nan 0.000 0.513 109 G N 0.343 109.190 108.800 0.079 0.000 2.233 109 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.270 109 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.270 109 G C -0.211 174.661 174.900 -0.046 0.000 1.011 109 G CA 0.535 45.691 45.100 0.095 0.000 0.762 109 G HN 0.321 nan 8.290 nan 0.000 0.511 110 V N 0.739 120.591 119.914 -0.104 0.000 2.585 110 V HA 0.185 4.304 4.120 -0.000 0.000 0.296 110 V C 0.832 176.587 176.094 -0.565 0.000 1.035 110 V CA 0.101 62.271 62.300 -0.217 0.000 1.084 110 V CB 1.557 33.314 31.823 -0.110 0.000 0.953 110 V HN 0.371 nan 8.190 nan 0.000 0.483 111 D N 5.030 125.069 120.400 -0.600 0.000 2.517 111 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 111 D C 1.118 177.176 176.300 -0.404 0.000 1.158 111 D CA -0.415 53.062 54.000 -0.871 0.000 0.992 111 D CB 0.400 40.968 40.800 -0.388 0.000 1.058 111 D HN 0.496 nan 8.370 nan 0.000 0.516 112 I N 0.186 120.561 120.570 -0.327 0.000 3.291 112 I HA -0.036 4.134 4.170 -0.000 0.000 0.279 112 I C 0.573 176.702 176.117 0.021 0.000 1.294 112 I CA 0.552 61.811 61.300 -0.068 0.000 1.428 112 I CB -0.379 37.631 38.000 0.017 0.000 1.070 112 I HN 0.077 nan 8.210 nan 0.000 0.478 113 N N 1.975 120.721 118.700 0.077 0.000 2.424 113 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 113 N C 0.958 176.505 175.510 0.061 0.000 1.060 113 N CA 0.529 53.639 53.050 0.101 0.000 0.901 113 N CB 0.013 38.601 38.487 0.168 0.000 0.979 113 N HN 0.539 nan 8.380 nan 0.000 0.451 114 N N -0.543 118.180 118.700 0.039 0.000 2.210 114 N HA 0.150 4.890 4.740 -0.000 0.000 0.203 114 N C 0.699 176.210 175.510 0.002 0.000 1.175 114 N CA 0.202 53.267 53.050 0.024 0.000 0.894 114 N CB 2.024 40.531 38.487 0.034 0.000 1.041 114 N HN 0.102 nan 8.380 nan 0.000 0.506 115 G N -0.005 108.785 108.800 -0.015 0.000 2.782 115 G HA2 0.437 4.396 3.960 -0.000 0.000 0.304 115 G HA3 0.437 4.396 3.960 -0.000 0.000 0.304 115 G C -1.060 173.828 174.900 -0.020 0.000 1.315 115 G CA -0.258 44.830 45.100 -0.020 0.000 0.791 115 G HN 0.076 nan 8.290 nan 0.000 0.519 116 S N -1.694 113.995 115.700 -0.019 0.000 2.713 116 S HA 0.921 5.391 4.470 -0.000 0.000 0.283 116 S C 0.371 174.956 174.600 -0.025 0.000 1.161 116 S CA 0.385 58.577 58.200 -0.013 0.000 0.999 116 S CB 1.511 64.707 63.200 -0.006 0.000 1.039 116 S HN 2.644 nan 8.310 nan 0.000 0.548 117 G N -0.903 107.888 108.800 -0.016 0.000 2.354 117 G HA2 0.258 4.218 3.960 -0.000 0.000 0.582 117 G HA3 0.258 4.218 3.960 -0.000 0.000 0.582 117 G C -1.632 173.262 174.900 -0.010 0.000 1.316 117 G CA -0.445 44.643 45.100 -0.020 0.000 0.995 117 G HN 1.390 nan 8.290 nan 0.000 0.573 118 V N 0.713 120.623 119.914 -0.007 0.000 2.384 118 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 118 V C 0.311 176.414 176.094 0.015 0.000 1.020 118 V CA -0.664 61.641 62.300 0.008 0.000 0.850 118 V CB 1.277 33.104 31.823 0.006 0.000 0.987 118 V HN 1.005 nan 8.190 nan 0.000 0.436 119 L N 6.458 127.704 121.223 0.037 0.000 2.319 119 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 119 L C -0.041 176.894 176.870 0.108 0.000 1.099 119 L CA 0.375 55.254 54.840 0.066 0.000 0.828 119 L CB 0.384 42.506 42.059 0.104 0.000 1.150 119 L HN 0.584 nan 8.230 nan 0.000 0.442 120 K N 5.181 125.655 120.400 0.125 0.000 2.323 120 K HA 0.693 5.013 4.320 -0.000 0.000 0.259 120 K C -1.501 175.248 176.600 0.249 0.000 0.947 120 K CA -0.764 55.638 56.287 0.192 0.000 0.819 120 K CB 2.087 34.676 32.500 0.150 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 0.927 121.011 119.914 0.283 0.000 2.638 121 V HA 0.285 4.404 4.120 -0.000 0.000 0.306 121 V C -0.363 175.820 176.094 0.148 0.000 1.052 121 V CA -1.231 61.201 62.300 0.221 0.000 0.885 121 V CB 1.540 33.491 31.823 0.213 0.000 0.999 121 V HN 0.951 nan 8.190 nan 0.000 0.424 122 C N 5.907 125.164 119.300 -0.073 0.000 2.435 122 C HA 0.654 5.114 4.460 -0.000 0.000 0.375 122 C C 1.151 176.134 174.990 -0.011 0.000 1.281 122 C CA -0.081 58.738 59.018 -0.332 0.000 1.963 122 C CB -0.539 26.915 27.740 -0.476 0.000 2.490 122 C HN 1.008 nan 8.230 nan 0.000 0.557 123 F N 1.669 121.560 119.950 -0.098 0.000 2.831 123 F HA 0.536 5.063 4.527 -0.000 0.000 0.334 123 F C -0.060 175.720 175.800 -0.033 0.000 1.071 123 F CA -0.359 57.607 58.000 -0.056 0.000 1.172 123 F CB -0.008 38.953 39.000 -0.065 0.000 1.054 123 F HN 0.354 nan 8.300 nan 0.000 0.572 124 D N 0.889 120.974 120.400 -0.525 0.000 2.756 124 D HA 0.544 5.184 4.640 -0.000 0.000 0.226 124 D C -1.173 174.964 176.300 -0.272 0.000 1.186 124 D CA -0.231 53.575 54.000 -0.323 0.000 0.845 124 D CB 3.046 43.638 40.800 -0.347 0.000 1.610 124 D HN 0.088 nan 8.370 nan 0.000 0.465 125 I N 1.657 122.103 120.570 -0.207 0.000 2.410 125 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 125 I C -0.742 175.238 176.117 -0.228 0.000 1.009 125 I CA -0.884 60.231 61.300 -0.308 0.000 1.111 125 I CB 1.958 39.767 38.000 -0.319 0.000 1.262 125 I HN -0.049 nan 8.210 nan 0.000 0.443 126 V N 4.823 124.597 119.914 -0.233 0.000 2.443 126 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 126 V C -0.001 176.007 176.094 -0.144 0.000 1.021 126 V CA -0.458 61.753 62.300 -0.149 0.000 0.848 126 V CB 1.902 33.662 31.823 -0.105 0.000 0.998 126 V HN 0.704 nan 8.190 nan 0.000 0.424 127 T N 3.693 118.178 114.554 -0.114 0.000 2.799 127 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 127 T C 0.270 174.933 174.700 -0.061 0.000 0.973 127 T CA -0.386 61.660 62.100 -0.090 0.000 1.035 127 T CB 1.331 70.151 68.868 -0.079 0.000 0.932 127 T HN 0.876 nan 8.240 nan 0.000 0.469 128 T N -0.449 114.077 114.554 -0.047 0.000 2.932 128 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 128 T C 0.507 175.192 174.700 -0.024 0.000 1.039 128 T CA -0.884 61.196 62.100 -0.034 0.000 1.024 128 T CB 1.602 70.453 68.868 -0.028 0.000 1.090 128 T HN 0.560 nan 8.240 nan 0.000 0.496 129 S N 0.645 116.333 115.700 -0.020 0.000 2.590 129 S HA 0.585 5.055 4.470 -0.000 0.000 0.282 129 S C 1.782 176.375 174.600 -0.011 0.000 1.136 129 S CA -0.214 57.977 58.200 -0.014 0.000 1.030 129 S CB -0.001 63.191 63.200 -0.014 0.000 1.195 129 S HN 1.120 nan 8.310 nan 0.000 0.506 130 G N -0.256 108.539 108.800 -0.008 0.000 2.484 130 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 130 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 130 G C 1.150 176.045 174.900 -0.007 0.000 1.130 130 G CA 1.138 46.234 45.100 -0.006 0.000 0.784 130 G HN 0.976 nan 8.290 nan 0.000 0.543 131 T N -4.093 110.456 114.554 -0.009 0.000 2.975 131 T HA 0.521 4.871 4.350 -0.000 0.000 0.261 131 T C 0.793 175.485 174.700 -0.013 0.000 0.984 131 T CA 0.662 62.756 62.100 -0.009 0.000 0.911 131 T CB 1.341 70.204 68.868 -0.008 0.000 1.127 131 T HN 0.577 nan 8.240 nan 0.000 0.514 132 G N 0.542 109.333 108.800 -0.016 0.000 2.600 132 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 132 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 132 G C -1.707 173.177 174.900 -0.027 0.000 1.408 132 G CA -0.632 44.456 45.100 -0.021 0.000 0.782 132 G HN 0.185 nan 8.290 nan 0.000 0.482 133 V N 1.006 120.900 119.914 -0.034 0.000 2.555 133 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 133 V C 1.550 177.622 176.094 -0.037 0.000 1.044 133 V CA 0.810 63.086 62.300 -0.041 0.000 1.026 133 V CB 0.952 32.743 31.823 -0.053 0.000 0.981 133 V HN 1.062 nan 8.190 nan 0.000 0.480 134 T N -0.378 114.153 114.554 -0.037 0.000 3.000 134 T HA 0.210 4.560 4.350 -0.000 0.000 0.248 134 T C 0.554 175.233 174.700 -0.035 0.000 1.034 134 T CA 0.477 62.558 62.100 -0.032 0.000 1.060 134 T CB 0.318 69.170 68.868 -0.027 0.000 0.983 134 T HN 0.834 nan 8.240 nan 0.000 0.482 135 S N 0.854 116.528 115.700 -0.044 0.000 2.543 135 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 135 S C -0.807 173.757 174.600 -0.059 0.000 1.149 135 S CA -0.530 57.643 58.200 -0.046 0.000 0.866 135 S CB 1.685 64.861 63.200 -0.041 0.000 1.111 135 S HN 0.689 nan 8.310 nan 0.000 0.457 136 T N -1.000 113.522 114.554 -0.053 0.000 2.916 136 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 136 T C -1.059 173.612 174.700 -0.049 0.000 1.055 136 T CA -0.752 61.312 62.100 -0.059 0.000 1.009 136 T CB 1.915 70.755 68.868 -0.047 0.000 1.118 136 T HN 0.928 nan 8.240 nan 0.000 0.497 137 K N 2.218 122.584 120.400 -0.056 0.000 2.588 137 K HA 0.472 4.792 4.320 -0.000 0.000 0.250 137 K C -3.006 173.574 176.600 -0.033 0.000 0.972 137 K CA -1.881 54.381 56.287 -0.041 0.000 0.821 137 K CB 2.157 34.627 32.500 -0.050 0.000 1.249 137 K HN 0.461 nan 8.250 nan 0.000 0.442 138 P HA 0.139 nan 4.420 nan 0.000 0.274 138 P C -0.260 177.048 177.300 0.013 0.000 1.237 138 P CA -0.522 62.589 63.100 0.018 0.000 0.793 138 P CB 0.713 32.431 31.700 0.030 0.000 0.977 139 I N 1.784 122.372 120.570 0.030 0.000 2.519 139 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 139 I C 1.158 177.294 176.117 0.032 0.000 1.047 139 I CA -0.564 60.756 61.300 0.034 0.000 1.381 139 I CB 1.193 39.221 38.000 0.047 0.000 1.417 139 I HN 0.131 nan 8.210 nan 0.000 0.540 140 V N 7.447 127.375 119.914 0.023 0.000 2.694 140 V HA -0.088 4.032 4.120 -0.000 0.000 0.306 140 V C 0.410 176.512 176.094 0.012 0.000 1.054 140 V CA 0.136 62.444 62.300 0.013 0.000 1.161 140 V CB 0.530 32.360 31.823 0.012 0.000 0.916 140 V HN 0.754 nan 8.190 nan 0.000 0.490 141 Q N 4.426 124.225 119.800 -0.001 0.000 2.360 141 Q HA 0.337 4.677 4.340 -0.000 0.000 0.254 141 Q C -0.364 175.631 176.000 -0.009 0.000 0.975 141 Q CA -0.186 55.611 55.803 -0.009 0.000 0.912 141 Q CB 1.197 29.918 28.738 -0.028 0.000 1.212 141 Q HN 0.798 nan 8.270 nan 0.000 0.452 142 T N 1.845 116.396 114.554 -0.005 0.000 2.771 142 T HA 0.269 4.619 4.350 -0.000 0.000 0.291 142 T C -0.091 174.602 174.700 -0.012 0.000 0.954 142 T CA -0.418 61.679 62.100 -0.005 0.000 1.045 142 T CB 0.849 69.719 68.868 0.003 0.000 0.917 142 T HN 0.326 nan 8.240 nan 0.000 0.484 143 S N 2.995 118.688 115.700 -0.013 0.000 2.420 143 S HA 0.347 4.817 4.470 -0.000 0.000 0.313 143 S C 0.267 174.860 174.600 -0.012 0.000 1.079 143 S CA -0.758 57.434 58.200 -0.015 0.000 1.104 143 S CB 0.694 63.884 63.200 -0.016 0.000 0.969 143 S HN 0.647 nan 8.310 nan 0.000 0.471 144 T N 5.236 119.782 114.554 -0.013 0.000 2.762 144 T HA 0.472 4.822 4.350 -0.000 0.000 0.303 144 T C -0.151 174.543 174.700 -0.010 0.000 0.977 144 T CA -0.265 61.830 62.100 -0.009 0.000 0.961 144 T CB -0.215 68.648 68.868 -0.009 0.000 0.944 144 T HN 0.359 nan 8.240 nan 0.000 0.481 145 L N 2.164 123.382 121.223 -0.009 0.000 2.301 145 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 145 L C 1.010 177.876 176.870 -0.007 0.000 1.016 145 L CA -0.980 53.855 54.840 -0.009 0.000 0.821 145 L CB 1.729 43.782 42.059 -0.010 0.000 1.346 145 L HN 0.383 nan 8.230 nan 0.000 0.429 146 D N -0.127 120.269 120.400 -0.007 0.000 2.458 146 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 146 D C 0.201 176.497 176.300 -0.007 0.000 1.221 146 D CA 0.601 54.598 54.000 -0.006 0.000 0.985 146 D CB 0.616 41.413 40.800 -0.005 0.000 1.050 146 D HN 0.323 nan 8.370 nan 0.000 0.411 147 S N -0.122 115.574 115.700 -0.007 0.000 2.478 147 S HA 0.598 5.068 4.470 -0.000 0.000 0.312 147 S C -0.595 173.999 174.600 -0.010 0.000 1.094 147 S CA -0.726 57.469 58.200 -0.009 0.000 1.081 147 S CB 0.285 63.480 63.200 -0.008 0.000 1.007 147 S HN 0.186 nan 8.310 nan 0.000 0.475 148 I N 3.783 124.346 120.570 -0.011 0.000 2.377 148 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 148 I C 0.045 176.155 176.117 -0.013 0.000 0.987 148 I CA -0.543 60.751 61.300 -0.011 0.000 1.185 148 I CB 2.053 40.046 38.000 -0.012 0.000 1.341 148 I HN 0.639 nan 8.210 nan 0.000 0.455 149 S N 6.429 122.122 115.700 -0.012 0.000 2.478 149 S HA 0.731 5.201 4.470 -0.000 0.000 0.312 149 S C -1.113 173.479 174.600 -0.013 0.000 1.094 149 S CA -0.491 57.701 58.200 -0.013 0.000 1.081 149 S CB 1.574 64.767 63.200 -0.012 0.000 1.007 149 S HN 0.456 nan 8.310 nan 0.000 0.475 150 V N 4.812 124.718 119.914 -0.014 0.000 2.971 150 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 150 V C -0.130 175.956 176.094 -0.014 0.000 1.130 150 V CA -0.736 61.556 62.300 -0.013 0.000 0.964 150 V CB 2.321 34.136 31.823 -0.013 0.000 1.029 150 V HN 1.021 nan 8.190 nan 0.000 0.427 151 N N 2.144 120.836 118.700 -0.013 0.000 2.148 151 N HA 0.102 4.842 4.740 -0.000 0.000 0.186 151 N C -0.184 175.318 175.510 -0.013 0.000 1.031 151 N CA 1.046 54.088 53.050 -0.013 0.000 0.848 151 N CB 0.213 38.693 38.487 -0.012 0.000 1.005 151 N HN 0.728 nan 8.380 nan 0.000 0.427 152 D N -0.338 120.055 120.400 -0.012 0.000 2.645 152 D HA 0.314 4.954 4.640 -0.000 0.000 0.228 152 D C -0.777 175.516 176.300 -0.011 0.000 1.148 152 D CA -0.321 53.672 54.000 -0.012 0.000 0.860 152 D CB 2.887 43.681 40.800 -0.011 0.000 1.548 152 D HN -0.082 nan 8.370 nan 0.000 0.460 153 M N 1.180 120.773 119.600 -0.011 0.000 2.386 153 M HA 0.295 4.775 4.480 -0.000 0.000 0.293 153 M C -1.642 174.652 176.300 -0.010 0.000 1.120 153 M CA -0.384 54.909 55.300 -0.011 0.000 0.909 153 M CB 2.444 35.037 32.600 -0.011 0.000 1.661 153 M HN 0.295 nan 8.290 nan 0.000 0.452 154 T N 3.818 118.366 114.554 -0.009 0.000 2.812 154 T HA 0.700 5.050 4.350 -0.000 0.000 0.282 154 T C -1.514 173.181 174.700 -0.008 0.000 0.990 154 T CA -0.474 61.621 62.100 -0.008 0.000 0.960 154 T CB 0.861 69.724 68.868 -0.008 0.000 0.948 154 T HN 0.475 nan 8.240 nan 0.000 0.438 155 V N 5.418 125.328 119.914 -0.007 0.000 2.417 155 V HA 0.401 4.520 4.120 -0.000 0.000 0.291 155 V C 1.267 177.357 176.094 -0.006 0.000 1.024 155 V CA -0.341 61.955 62.300 -0.007 0.000 0.861 155 V CB 1.548 33.368 31.823 -0.006 0.000 0.985 155 V HN 1.072 nan 8.190 nan 0.000 0.436 156 S N 2.684 118.380 115.700 -0.007 0.000 2.486 156 S HA 0.166 4.635 4.470 -0.000 0.000 0.220 156 S C 1.189 175.786 174.600 -0.005 0.000 1.011 156 S CA 0.478 58.674 58.200 -0.006 0.000 0.921 156 S CB 0.382 63.577 63.200 -0.008 0.000 0.785 156 S HN 0.849 nan 8.310 nan 0.000 0.517 157 G N 1.023 109.820 108.800 -0.005 0.000 2.992 157 G HA2 0.606 4.566 3.960 -0.000 0.000 0.201 157 G HA3 0.606 4.566 3.960 -0.000 0.000 0.201 157 G C -0.435 174.464 174.900 -0.002 0.000 2.057 157 G CA -0.186 44.912 45.100 -0.003 0.000 0.800 157 G HN 0.448 nan 8.290 nan 0.000 0.700 158 S N -0.906 114.793 115.700 -0.001 0.000 2.564 158 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 158 S C -0.975 173.624 174.600 -0.001 0.000 1.124 158 S CA -0.390 57.810 58.200 -0.001 0.000 0.869 158 S CB 1.844 65.045 63.200 0.001 0.000 1.105 158 S HN 0.373 nan 8.310 nan 0.000 0.472 159 I N 1.933 122.502 120.570 -0.001 0.000 2.331 159 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 159 I C -0.487 175.630 176.117 -0.001 0.000 0.998 159 I CA -0.430 60.869 61.300 -0.002 0.000 1.267 159 I CB 1.150 39.147 38.000 -0.004 0.000 1.386 159 I HN 0.535 nan 8.210 nan 0.000 0.476 160 D N 6.427 126.827 120.400 -0.000 0.000 2.317 160 D HA 0.429 5.068 4.640 -0.000 0.000 0.234 160 D C -0.513 175.786 176.300 -0.001 0.000 1.112 160 D CA -0.286 53.715 54.000 0.001 0.000 0.840 160 D CB 1.132 41.934 40.800 0.003 0.000 1.078 160 D HN 0.317 nan 8.370 nan 0.000 0.486 161 V N 1.679 121.592 119.914 -0.002 0.000 2.994 161 V HA 0.767 4.887 4.120 -0.000 0.000 0.318 161 V C -2.369 173.722 176.094 -0.006 0.000 1.085 161 V CA -2.184 60.112 62.300 -0.006 0.000 0.998 161 V CB 1.073 32.891 31.823 -0.009 0.000 1.063 161 V HN 0.407 nan 8.190 nan 0.000 0.447 162 P HA 0.325 nan 4.420 nan 0.000 0.266 162 P C -0.908 176.386 177.300 -0.011 0.000 1.195 162 P CA 0.085 63.179 63.100 -0.010 0.000 0.768 162 P CB 0.650 32.339 31.700 -0.018 0.000 0.838 163 V N 3.929 123.844 119.914 0.002 0.000 2.483 163 V HA 0.314 4.434 4.120 -0.000 0.000 0.297 163 V C -0.087 176.028 176.094 0.035 0.000 1.027 163 V CA -0.481 61.827 62.300 0.014 0.000 0.855 163 V CB 1.553 33.391 31.823 0.025 0.000 0.995 163 V HN 0.482 nan 8.190 nan 0.000 0.424 164 Q N 1.666 121.494 119.800 0.047 0.000 2.342 164 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 164 Q C -0.939 175.256 176.000 0.324 0.000 1.038 164 Q CA -0.457 55.430 55.803 0.141 0.000 0.832 164 Q CB 2.692 31.452 28.738 0.036 0.000 1.323 164 Q HN 0.733 nan 8.270 nan 0.000 0.448 165 T N 2.215 116.967 114.554 0.330 0.000 2.861 165 T HA 0.661 5.011 4.350 -0.000 0.000 0.287 165 T C -1.667 173.083 174.700 0.084 0.000 1.003 165 T CA -0.465 61.762 62.100 0.212 0.000 0.977 165 T CB 0.956 69.888 68.868 0.106 0.000 0.996 165 T HN 0.397 nan 8.240 nan 0.000 0.448 166 L N 2.889 124.012 121.223 -0.166 0.000 2.482 166 L HA 0.667 5.007 4.340 -0.000 0.000 0.263 166 L C -0.899 175.840 176.870 -0.218 0.000 0.957 166 L CA -0.098 54.535 54.840 -0.345 0.000 0.836 166 L CB 2.462 43.939 42.059 -0.969 0.000 1.324 166 L HN 0.585 nan 8.230 nan 0.000 0.406 167 T N 3.955 118.439 114.554 -0.118 0.000 2.758 167 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 167 T C -0.801 173.878 174.700 -0.036 0.000 0.981 167 T CA -0.334 61.736 62.100 -0.049 0.000 0.965 167 T CB 1.321 70.180 68.868 -0.015 0.000 0.927 167 T HN 0.353 nan 8.240 nan 0.000 0.448 168 V N 3.981 123.893 119.914 -0.002 0.000 2.370 168 V HA 0.301 4.421 4.120 -0.000 0.000 0.283 168 V C 0.292 176.429 176.094 0.072 0.000 1.023 168 V CA -0.867 61.453 62.300 0.033 0.000 0.857 168 V CB 1.557 33.409 31.823 0.048 0.000 0.985 168 V HN 0.764 nan 8.190 nan 0.000 0.443 169 E N 3.661 123.901 120.200 0.066 0.000 1.814 169 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 169 E C 1.064 177.718 176.600 0.090 0.000 1.179 169 E CA -0.040 56.404 56.400 0.073 0.000 0.972 169 E CB 1.301 31.031 29.700 0.051 0.000 1.077 169 E HN 0.791 nan 8.360 nan 0.000 0.417 170 A N 2.529 125.413 122.820 0.107 0.000 2.121 170 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 170 A C 1.130 178.774 177.584 0.099 0.000 1.154 170 A CA 0.994 53.104 52.037 0.122 0.000 0.679 170 A CB -0.142 18.945 19.000 0.145 0.000 0.795 170 A HN 0.668 nan 8.150 nan 0.000 0.458 171 G N -1.587 107.253 108.800 0.067 0.000 2.619 171 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 171 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 171 G C -0.020 174.874 174.900 -0.011 0.000 1.256 171 G CA -0.230 44.891 45.100 0.035 0.000 0.826 171 G HN 0.731 nan 8.290 nan 0.000 0.619 172 N N -0.818 117.859 118.700 -0.038 0.000 2.778 172 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 172 N C 1.694 177.144 175.510 -0.099 0.000 1.069 172 N CA 2.899 55.892 53.050 -0.095 0.000 0.831 172 N CB -1.064 37.315 38.487 -0.181 0.000 1.142 172 N HN 2.659 nan 8.380 nan 0.000 0.573 173 G N -0.505 108.269 108.800 -0.044 0.000 2.213 173 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 173 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 173 G C -0.087 174.822 174.900 0.015 0.000 0.991 173 G CA 0.293 45.381 45.100 -0.019 0.000 0.629 173 G HN 0.391 nan 8.290 nan 0.000 0.517 174 L N 1.396 122.625 121.223 0.010 0.000 2.380 174 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 174 L C 0.251 177.206 176.870 0.142 0.000 1.138 174 L CA 0.045 54.930 54.840 0.075 0.000 0.832 174 L CB 1.182 43.278 42.059 0.062 0.000 1.124 174 L HN 0.315 nan 8.230 nan 0.000 0.454 175 Q N 4.472 124.401 119.800 0.215 0.000 2.340 175 Q HA 0.550 4.890 4.340 -0.000 0.000 0.268 175 Q C -1.613 174.564 176.000 0.294 0.000 1.031 175 Q CA -0.611 55.331 55.803 0.232 0.000 0.804 175 Q CB 1.756 30.642 28.738 0.246 0.000 1.286 175 Q HN 0.633 nan 8.270 nan 0.000 0.448 176 L N 2.738 124.090 121.223 0.215 0.000 2.313 176 L HA 0.440 4.780 4.340 -0.000 0.000 0.283 176 L C -0.393 176.544 176.870 0.113 0.000 1.013 176 L CA -0.567 54.367 54.840 0.157 0.000 0.816 176 L CB 1.773 43.902 42.059 0.116 0.000 1.236 176 L HN 0.491 nan 8.230 nan 0.000 0.419 177 Q N 4.093 123.971 119.800 0.129 0.000 2.400 177 Q HA 0.446 4.786 4.340 -0.000 0.000 0.255 177 Q C -1.533 174.483 176.000 0.027 0.000 1.008 177 Q CA -0.851 55.010 55.803 0.097 0.000 0.841 177 Q CB 1.584 30.450 28.738 0.213 0.000 1.220 177 Q HN 0.480 nan 8.270 nan 0.000 0.474 178 L N 2.707 123.910 121.223 -0.034 0.000 2.295 178 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 178 L C 0.025 176.955 176.870 0.099 0.000 1.035 178 L CA -0.180 54.660 54.840 -0.000 0.000 0.806 178 L CB 1.932 43.942 42.059 -0.081 0.000 1.214 178 L HN 0.391 nan 8.230 nan 0.000 0.426 179 T N 2.807 117.446 114.554 0.141 0.000 2.809 179 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 179 T C -0.517 174.266 174.700 0.138 0.000 0.992 179 T CA -0.722 61.475 62.100 0.162 0.000 0.957 179 T CB 1.236 70.148 68.868 0.074 0.000 0.942 179 T HN 0.414 nan 8.240 nan 0.000 0.439 180 K N 3.116 123.606 120.400 0.151 0.000 2.292 180 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 180 K C -0.917 175.650 176.600 -0.055 0.000 0.940 180 K CA -0.787 55.474 56.287 -0.043 0.000 0.811 180 K CB 0.848 33.155 32.500 -0.321 0.000 1.120 180 K HN 0.432 nan 8.250 nan 0.000 0.428 181 K N 2.672 123.038 120.400 -0.058 0.000 2.371 181 K HA 0.185 4.505 4.320 -0.000 0.000 0.251 181 K C -0.364 176.214 176.600 -0.038 0.000 0.934 181 K CA -0.973 55.293 56.287 -0.035 0.000 0.798 181 K CB 1.492 33.983 32.500 -0.014 0.000 1.204 181 K HN 0.785 nan 8.250 nan 0.000 0.427 182 N N 1.845 120.525 118.700 -0.034 0.000 2.714 182 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 182 N C -0.297 175.184 175.510 -0.048 0.000 1.117 182 N CA 1.199 54.229 53.050 -0.033 0.000 0.719 182 N CB -1.199 37.275 38.487 -0.021 0.000 1.081 182 N HN 0.906 nan 8.380 nan 0.000 0.557 183 N N -1.358 117.296 118.700 -0.076 0.000 2.693 183 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 183 N C 0.088 175.550 175.510 -0.079 0.000 1.119 183 N CA 1.805 54.793 53.050 -0.102 0.000 0.717 183 N CB -0.897 37.541 38.487 -0.081 0.000 1.071 183 N HN 0.815 nan 8.380 nan 0.000 0.555 184 D N -1.795 118.572 120.400 -0.054 0.000 2.690 184 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 184 D C -0.339 176.003 176.300 0.070 0.000 1.327 184 D CA -0.073 53.933 54.000 0.010 0.000 1.264 184 D CB -0.223 40.579 40.800 0.002 0.000 1.574 184 D HN 0.119 nan 8.370 nan 0.000 0.421 185 L N 2.712 123.975 121.223 0.066 0.000 2.281 185 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 185 L C -1.111 175.665 176.870 -0.157 0.000 1.074 185 L CA -0.313 54.542 54.840 0.024 0.000 0.817 185 L CB 1.247 43.353 42.059 0.079 0.000 1.168 185 L HN -0.064 nan 8.230 nan 0.000 0.434 186 V N 6.836 126.526 119.914 -0.372 0.000 2.495 186 V HA 0.483 4.602 4.120 -0.000 0.000 0.298 186 V C 0.073 175.950 176.094 -0.362 0.000 1.031 186 V CA -0.540 61.504 62.300 -0.428 0.000 0.871 186 V CB 1.683 33.028 31.823 -0.797 0.000 0.988 186 V HN 0.602 nan 8.190 nan 0.000 0.432 187 I N 4.510 124.976 120.570 -0.174 0.000 2.362 187 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 187 I C -0.567 175.498 176.117 -0.086 0.000 0.994 187 I CA -0.755 60.469 61.300 -0.126 0.000 1.158 187 I CB 2.016 39.962 38.000 -0.089 0.000 1.315 187 I HN 0.289 nan 8.210 nan 0.000 0.451 188 V N 7.051 126.897 119.914 -0.114 0.000 2.427 188 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 188 V C 0.051 175.944 176.094 -0.335 0.000 1.034 188 V CA -0.643 61.547 62.300 -0.183 0.000 0.893 188 V CB 1.519 33.213 31.823 -0.214 0.000 0.982 188 V HN 0.675 nan 8.190 nan 0.000 0.452 189 R N 3.714 124.051 120.500 -0.273 0.000 2.437 189 R HA 0.565 4.905 4.340 -0.000 0.000 0.310 189 R C -1.383 174.672 176.300 -0.408 0.000 0.955 189 R CA -0.429 55.478 56.100 -0.321 0.000 0.851 189 R CB 1.480 31.743 30.300 -0.062 0.000 1.161 189 R HN 0.497 nan 8.270 nan 0.000 0.446 190 F N 3.068 122.846 119.950 -0.287 0.000 2.410 190 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 190 F C 0.146 175.594 175.800 -0.587 0.000 1.106 190 F CA -0.044 57.835 58.000 -0.202 0.000 1.163 190 F CB 0.419 39.426 39.000 0.012 0.000 1.129 190 F HN 0.325 nan 8.300 nan 0.000 0.516 191 F N -0.106 120.024 119.950 0.300 0.000 2.706 191 F HA 0.776 5.303 4.527 -0.000 0.000 0.328 191 F C 0.723 176.619 175.800 0.160 0.000 1.123 191 F CA -0.591 57.524 58.000 0.192 0.000 0.978 191 F CB 0.995 40.069 39.000 0.123 0.000 1.404 191 F HN 0.708 nan 8.300 nan 0.000 0.497 192 G N 0.610 109.616 108.800 0.343 0.000 2.553 192 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 192 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 192 G C -1.003 173.978 174.900 0.135 0.000 1.277 192 G CA -0.358 44.856 45.100 0.191 0.000 0.910 192 G HN 0.918 nan 8.290 nan 0.000 0.576 193 S N -1.792 113.949 115.700 0.068 0.000 2.564 193 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 193 S C -0.515 174.051 174.600 -0.056 0.000 1.124 193 S CA -0.185 58.030 58.200 0.025 0.000 0.869 193 S CB 2.293 65.504 63.200 0.018 0.000 1.105 193 S HN 1.288 nan 8.310 nan 0.000 0.472 194 V N 2.517 122.361 119.914 -0.116 0.000 2.513 194 V HA 0.893 5.013 4.120 -0.000 0.000 0.299 194 V C -0.164 175.769 176.094 -0.267 0.000 1.035 194 V CA -0.399 61.736 62.300 -0.276 0.000 0.889 194 V CB 1.550 33.042 31.823 -0.551 0.000 0.988 194 V HN 1.069 nan 8.190 nan 0.000 0.440 195 S N 2.002 117.532 115.700 -0.284 0.000 2.625 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.457 173.998 174.600 -0.242 0.000 1.161 195 S CA -0.817 57.237 58.200 -0.243 0.000 0.820 195 S CB 1.280 64.388 63.200 -0.153 0.000 1.137 195 S HN 0.834 nan 8.310 nan 0.000 0.470 196 N N -0.730 117.853 118.700 -0.196 0.000 2.714 196 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 196 N C -1.083 174.348 175.510 -0.131 0.000 1.024 196 N CA 0.991 53.965 53.050 -0.127 0.000 0.726 196 N CB -1.391 37.064 38.487 -0.053 0.000 0.908 196 N HN 0.734 nan 8.380 nan 0.000 0.542 197 I N -0.301 120.079 120.570 -0.315 0.000 2.802 197 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 197 I C -1.042 174.704 176.117 -0.618 0.000 1.176 197 I CA -0.400 60.653 61.300 -0.412 0.000 1.025 197 I CB 1.776 39.373 38.000 -0.672 0.000 1.243 197 I HN 0.041 nan 8.210 nan 0.000 0.424 198 Q N 4.752 124.005 119.800 -0.912 0.000 2.348 198 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 198 Q C -1.054 174.667 176.000 -0.467 0.000 1.067 198 Q CA -1.186 54.061 55.803 -0.926 0.000 0.839 198 Q CB 2.126 29.840 28.738 -1.707 0.000 1.354 198 Q HN 0.523 nan 8.270 nan 0.000 0.447 199 K N -0.415 119.843 120.400 -0.237 0.000 2.524 199 K HA 0.173 4.493 4.320 -0.000 0.000 0.279 199 K C 0.686 176.966 176.600 -0.534 0.000 0.993 199 K CA 0.694 56.834 56.287 -0.245 0.000 1.030 199 K CB -0.035 32.426 32.500 -0.065 0.000 0.891 199 K HN 0.833 nan 8.250 nan 0.000 0.488 200 G N 1.712 109.807 108.800 -1.174 0.000 2.179 200 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 200 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 200 G C -0.667 174.062 174.900 -0.285 0.000 0.977 200 G CA 0.015 44.423 45.100 -1.152 0.000 0.641 200 G HN 0.627 nan 8.290 nan 0.000 0.533 201 W N 1.484 122.571 121.300 -0.354 0.000 2.261 201 W HA 0.642 5.302 4.660 -0.000 0.000 0.323 201 W C 0.318 176.742 176.519 -0.159 0.000 1.243 201 W CA -1.521 55.714 57.345 -0.184 0.000 1.210 201 W CB 0.259 29.645 29.460 -0.122 0.000 1.149 201 W HN -0.009 nan 8.180 nan 0.000 0.562 202 N N 2.740 121.481 118.700 0.070 0.000 2.518 202 N HA 0.167 4.907 4.740 -0.000 0.000 0.266 202 N C 0.267 175.814 175.510 0.061 0.000 1.196 202 N CA -0.002 53.058 53.050 0.016 0.000 0.947 202 N CB 0.455 38.929 38.487 -0.022 0.000 1.098 202 N HN 0.143 nan 8.380 nan 0.000 0.450 203 M N 0.413 120.049 119.600 0.059 0.000 2.241 203 M HA 0.060 4.539 4.480 -0.000 0.000 0.335 203 M C 1.328 177.682 176.300 0.091 0.000 1.122 203 M CA -0.131 55.211 55.300 0.071 0.000 1.164 203 M CB 0.596 33.242 32.600 0.075 0.000 1.459 203 M HN 0.581 nan 8.290 nan 0.000 0.461 204 S N -0.191 115.549 115.700 0.067 0.000 2.593 204 S HA 0.182 4.652 4.470 -0.000 0.000 0.217 204 S C 0.658 175.311 174.600 0.090 0.000 0.966 204 S CA 0.003 58.242 58.200 0.064 0.000 0.914 204 S CB -0.363 62.847 63.200 0.017 0.000 0.776 204 S HN 0.873 nan 8.310 nan 0.000 0.523 205 G N 0.802 109.677 108.800 0.125 0.000 2.940 205 G HA2 0.510 4.470 3.960 -0.000 0.000 0.164 205 G HA3 0.510 4.470 3.960 -0.000 0.000 0.164 205 G C -0.666 174.353 174.900 0.200 0.000 1.326 205 G CA -0.609 44.564 45.100 0.122 0.000 1.020 205 G HN 0.284 nan 8.290 nan 0.000 0.586 206 T N 1.061 115.715 114.554 0.167 0.000 2.916 206 T HA 0.196 4.546 4.350 -0.000 0.000 0.303 206 T C -0.592 174.327 174.700 0.364 0.000 1.025 206 T CA 0.123 62.338 62.100 0.192 0.000 1.142 206 T CB 0.507 69.442 68.868 0.112 0.000 0.947 206 T HN 0.261 nan 8.240 nan 0.000 0.544 207 W N 1.816 123.136 121.300 0.034 0.000 2.215 207 W HA 0.393 5.053 4.660 -0.000 0.000 0.342 207 W C -0.110 176.438 176.519 0.049 0.000 1.237 207 W CA -1.357 56.015 57.345 0.046 0.000 1.283 207 W CB -0.108 29.379 29.460 0.046 0.000 1.131 207 W HN 0.273 nan 8.180 nan 0.000 0.606 208 V N 3.702 123.775 119.914 0.265 0.000 2.529 208 V HA -0.101 4.019 4.120 -0.000 0.000 0.292 208 V C 0.324 176.549 176.094 0.219 0.000 1.028 208 V CA -0.309 62.101 62.300 0.184 0.000 1.074 208 V CB -0.407 31.514 31.823 0.162 0.000 0.958 208 V HN 0.306 nan 8.190 nan 0.000 0.481 209 D N 4.025 124.531 120.400 0.177 0.000 2.449 209 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 209 D C 1.335 177.798 176.300 0.271 0.000 1.149 209 D CA 0.055 54.178 54.000 0.205 0.000 0.878 209 D CB 0.515 41.426 40.800 0.186 0.000 1.198 209 D HN 0.397 nan 8.370 nan 0.000 0.446 210 R N 1.877 122.506 120.500 0.214 0.000 2.133 210 R HA -0.180 4.160 4.340 -0.000 0.000 0.245 210 R C -0.759 175.653 176.300 0.187 0.000 1.137 210 R CA 1.586 57.796 56.100 0.183 0.000 0.947 210 R CB -1.206 29.173 30.300 0.131 0.000 0.865 210 R HN 0.438 nan 8.270 nan 0.000 0.437 211 P HA -0.111 nan 4.420 nan 0.000 0.228 211 P C 0.399 177.665 177.300 -0.057 0.000 1.151 211 P CA 1.252 64.382 63.100 0.051 0.000 0.770 211 P CB 0.001 31.706 31.700 0.009 0.000 0.786 212 F N -1.496 118.524 119.950 0.116 0.000 2.695 212 F HA 0.197 4.724 4.527 -0.000 0.000 0.303 212 F C 1.228 177.161 175.800 0.223 0.000 1.091 212 F CA -0.407 57.689 58.000 0.159 0.000 1.300 212 F CB 0.095 39.189 39.000 0.156 0.000 1.071 212 F HN -0.380 nan 8.300 nan 0.000 0.578 213 R N 2.676 123.356 120.500 0.300 0.000 2.442 213 R HA 0.148 4.488 4.340 -0.000 0.000 0.291 213 R C -2.332 174.087 176.300 0.198 0.000 1.069 213 R CA -1.503 54.727 56.100 0.217 0.000 1.022 213 R CB -0.113 30.285 30.300 0.163 0.000 0.976 213 R HN -0.079 nan 8.270 nan 0.000 0.443 214 P HA 0.066 nan 4.420 nan 0.000 0.276 214 P C -0.329 177.026 177.300 0.092 0.000 1.252 214 P CA -0.181 63.011 63.100 0.153 0.000 0.802 214 P CB 1.153 32.867 31.700 0.022 0.000 1.035 215 A N 1.303 124.180 122.820 0.096 0.000 2.014 215 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 215 A C 1.166 178.778 177.584 0.047 0.000 1.163 215 A CA 1.503 53.580 52.037 0.067 0.000 0.652 215 A CB -0.733 18.305 19.000 0.064 0.000 0.808 215 A HN 0.741 nan 8.150 nan 0.000 0.449 216 A N -1.376 121.470 122.820 0.043 0.000 2.454 216 A HA 0.579 4.899 4.320 -0.000 0.000 0.302 216 A C -0.199 177.380 177.584 -0.009 0.000 1.079 216 A CA -0.302 51.748 52.037 0.021 0.000 0.731 216 A CB 0.823 19.840 19.000 0.028 0.000 1.299 216 A HN 0.918 nan 8.150 nan 0.000 0.413 217 V N 1.947 121.851 119.914 -0.016 0.000 2.617 217 V HA 0.166 4.286 4.120 -0.000 0.000 0.304 217 V C -0.586 175.473 176.094 -0.060 0.000 1.040 217 V CA 0.674 62.953 62.300 -0.035 0.000 1.149 217 V CB 0.532 32.350 31.823 -0.007 0.000 0.914 217 V HN 0.773 nan 8.190 nan 0.000 0.487 218 Q N 4.962 124.694 119.800 -0.113 0.000 2.333 218 Q HA 0.451 4.790 4.340 -0.000 0.000 0.268 218 Q C -0.596 175.363 176.000 -0.068 0.000 1.007 218 Q CA -0.240 55.481 55.803 -0.137 0.000 0.810 218 Q CB 1.943 30.475 28.738 -0.343 0.000 1.264 218 Q HN 0.791 nan 8.270 nan 0.000 0.452 219 S N 3.116 118.787 115.700 -0.048 0.000 2.452 219 S HA 0.538 5.008 4.470 -0.000 0.000 0.284 219 S C -0.034 174.563 174.600 -0.004 0.000 1.171 219 S CA -0.525 57.671 58.200 -0.007 0.000 1.064 219 S CB 0.396 63.453 63.200 -0.238 0.000 0.967 219 S HN 0.350 nan 8.310 nan 0.000 0.484 220 L N 3.658 124.955 121.223 0.124 0.000 2.325 220 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 220 L C -0.508 176.449 176.870 0.145 0.000 1.004 220 L CA -0.970 53.959 54.840 0.148 0.000 0.823 220 L CB 1.510 43.712 42.059 0.238 0.000 1.236 220 L HN 0.308 nan 8.230 nan 0.000 0.415 221 V N 2.443 122.359 119.914 0.002 0.000 2.555 221 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 221 V C 0.836 176.754 176.094 -0.293 0.000 1.044 221 V CA -0.083 62.109 62.300 -0.179 0.000 1.026 221 V CB 1.027 32.754 31.823 -0.160 0.000 0.981 221 V HN 0.899 nan 8.190 nan 0.000 0.480 222 G N 2.602 110.761 108.800 -1.067 0.000 2.600 222 G HA2 0.578 4.538 3.960 -0.000 0.000 0.303 222 G HA3 0.578 4.538 3.960 -0.000 0.000 0.303 222 G C -1.399 172.838 174.900 -1.104 0.000 1.253 222 G CA -0.453 43.764 45.100 -1.473 0.000 0.974 222 G HN 0.735 nan 8.290 nan 0.000 0.483 223 H N -0.229 118.479 119.070 -0.604 0.000 2.717 223 H HA 0.462 5.018 4.556 -0.000 0.000 0.366 223 H C -1.242 174.028 175.328 -0.096 0.000 1.132 223 H CA -0.614 55.264 56.048 -0.283 0.000 1.180 223 H CB 1.904 31.598 29.762 -0.114 0.000 1.678 223 H HN 0.195 nan 8.280 nan 0.000 0.537 224 F N 2.388 122.048 119.950 -0.484 0.000 2.390 224 F HA 0.325 4.852 4.527 -0.000 0.000 0.361 224 F C 0.979 176.589 175.800 -0.317 0.000 1.124 224 F CA -0.408 57.444 58.000 -0.247 0.000 1.149 224 F CB 0.678 39.587 39.000 -0.152 0.000 1.160 224 F HN 0.529 nan 8.300 nan 0.000 0.501 225 A N 2.762 125.680 122.820 0.163 0.000 2.567 225 A HA 0.393 4.713 4.320 -0.000 0.000 0.240 225 A C 1.398 179.078 177.584 0.160 0.000 1.053 225 A CA 0.641 52.802 52.037 0.208 0.000 0.755 225 A CB -0.701 18.410 19.000 0.185 0.000 0.978 225 A HN 1.601 nan 8.150 nan 0.000 0.507 226 G N 1.982 110.892 108.800 0.184 0.000 2.162 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 226 G C 0.351 175.320 174.900 0.116 0.000 0.976 226 G CA 0.943 46.121 45.100 0.131 0.000 0.655 226 G HN 0.991 nan 8.290 nan 0.000 0.533 227 R N -0.701 119.880 120.500 0.134 0.000 2.930 227 R HA 0.554 4.894 4.340 -0.000 0.000 0.257 227 R C 0.051 176.455 176.300 0.173 0.000 1.107 227 R CA -0.247 55.910 56.100 0.095 0.000 0.999 227 R CB 0.676 30.999 30.300 0.039 0.000 1.209 227 R HN 0.150 nan 8.270 nan 0.000 0.486 228 D N -1.115 119.375 120.400 0.149 0.000 2.424 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 228 D C -0.141 176.273 176.300 0.190 0.000 1.150 228 D CA -0.201 53.923 54.000 0.206 0.000 0.831 228 D CB 0.240 41.117 40.800 0.128 0.000 0.981 228 D HN 0.464 nan 8.370 nan 0.000 0.500 229 T N -3.772 110.875 114.554 0.156 0.000 2.952 229 T HA 0.710 5.060 4.350 -0.000 0.000 0.286 229 T C 0.000 174.842 174.700 0.237 0.000 1.024 229 T CA -0.772 61.458 62.100 0.217 0.000 1.029 229 T CB 1.961 70.978 68.868 0.247 0.000 1.094 229 T HN -0.074 nan 8.240 nan 0.000 0.515 230 S N 0.049 115.891 115.700 0.237 0.000 2.632 230 S HA 0.897 5.367 4.470 -0.000 0.000 0.289 230 S C -1.504 173.117 174.600 0.035 0.000 1.115 230 S CA -0.877 57.330 58.200 0.012 0.000 0.889 230 S CB 0.878 64.079 63.200 0.003 0.000 1.116 230 S HN 0.818 nan 8.310 nan 0.000 0.486 231 F N 0.011 119.744 119.950 -0.362 0.000 2.685 231 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 231 F C -0.847 174.742 175.800 -0.351 0.000 1.126 231 F CA -1.119 56.617 58.000 -0.440 0.000 0.950 231 F CB 0.933 39.486 39.000 -0.745 0.000 1.360 231 F HN 0.760 nan 8.300 nan 0.000 0.469 232 H N 0.399 119.277 119.070 -0.319 0.000 2.928 232 H HA 0.800 5.356 4.556 -0.000 0.000 0.371 232 H C -1.442 173.833 175.328 -0.089 0.000 1.186 232 H CA -1.108 54.786 56.048 -0.256 0.000 1.134 232 H CB 1.992 31.648 29.762 -0.176 0.000 1.824 232 H HN 0.981 nan 8.280 nan 0.000 0.554 233 I N -0.539 120.110 120.570 0.131 0.000 2.693 233 I HA 0.574 4.744 4.170 -0.000 0.000 0.303 233 I C -1.090 175.211 176.117 0.306 0.000 1.025 233 I CA -1.009 60.395 61.300 0.172 0.000 1.086 233 I CB 2.211 40.389 38.000 0.296 0.000 1.268 233 I HN 0.429 nan 8.210 nan 0.000 0.440 234 D N 5.275 125.842 120.400 0.280 0.000 2.303 234 D HA 0.502 5.142 4.640 -0.000 0.000 0.236 234 D C -0.429 175.929 176.300 0.096 0.000 1.068 234 D CA 0.025 54.161 54.000 0.227 0.000 0.830 234 D CB 1.969 42.959 40.800 0.318 0.000 1.109 234 D HN 0.463 nan 8.370 nan 0.000 0.496 235 I N 3.298 123.871 120.570 0.005 0.000 2.301 235 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 235 I C 0.434 176.496 176.117 -0.093 0.000 1.046 235 I CA -0.606 60.651 61.300 -0.072 0.000 1.282 235 I CB 0.359 38.255 38.000 -0.173 0.000 1.409 235 I HN 0.061 nan 8.210 nan 0.000 0.484 236 N N 8.296 126.944 118.700 -0.087 0.000 2.513 236 N HA 0.186 4.926 4.740 -0.000 0.000 0.274 236 N C -1.726 173.750 175.510 -0.056 0.000 1.189 236 N CA -1.459 51.547 53.050 -0.074 0.000 0.975 236 N CB 0.871 39.294 38.487 -0.107 0.000 1.157 236 N HN 0.235 nan 8.380 nan 0.000 0.465 237 P HA -0.153 nan 4.420 nan 0.000 0.217 237 P C 0.770 178.099 177.300 0.047 0.000 1.148 237 P CA 1.360 64.471 63.100 0.019 0.000 0.828 237 P CB 0.135 31.852 31.700 0.028 0.000 0.783 238 N N -1.462 117.257 118.700 0.031 0.000 2.461 238 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 238 N C 1.298 176.904 175.510 0.161 0.000 1.134 238 N CA 1.114 54.231 53.050 0.111 0.000 0.878 238 N CB -0.897 37.677 38.487 0.146 0.000 0.972 238 N HN 0.225 nan 8.380 nan 0.000 0.456 239 G N -0.517 108.299 108.800 0.027 0.000 2.213 239 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 239 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 239 G C 0.110 174.881 174.900 -0.215 0.000 0.992 239 G CA 0.298 45.438 45.100 0.067 0.000 0.632 239 G HN 0.874 nan 8.290 nan 0.000 0.511 240 S N 0.010 115.240 115.700 -0.783 0.000 2.579 240 S HA 0.660 5.130 4.470 -0.000 0.000 0.275 240 S C 0.141 174.441 174.600 -0.500 0.000 1.345 240 S CA -0.136 57.304 58.200 -1.267 0.000 1.031 240 S CB 1.421 63.672 63.200 -1.582 0.000 0.892 240 S HN 0.689 nan 8.310 nan 0.000 0.529 241 I N 1.854 122.215 120.570 -0.348 0.000 2.406 241 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 241 I C -0.304 175.785 176.117 -0.046 0.000 0.999 241 I CA -0.438 60.804 61.300 -0.095 0.000 1.124 241 I CB 2.193 40.205 38.000 0.021 0.000 1.289 241 I HN 0.640 nan 8.210 nan 0.000 0.441 242 T N 5.025 119.583 114.554 0.007 0.000 2.771 242 T HA 0.157 4.506 4.350 -0.000 0.000 0.281 242 T C -0.538 174.118 174.700 -0.073 0.000 0.982 242 T CA -0.372 61.704 62.100 -0.040 0.000 0.978 242 T CB 1.001 69.858 68.868 -0.018 0.000 0.930 242 T HN 0.456 nan 8.240 nan 0.000 0.447 243 W N 4.006 125.116 121.300 -0.318 0.000 2.368 243 W HA 0.193 4.853 4.660 -0.000 0.000 0.316 243 W C -1.191 174.973 176.519 -0.592 0.000 1.375 243 W CA -0.755 56.399 57.345 -0.318 0.000 1.261 243 W CB 0.411 29.726 29.460 -0.241 0.000 1.298 243 W HN 0.880 nan 8.180 nan 0.000 0.539 244 W N 4.764 125.522 121.300 -0.904 0.000 2.407 244 W HA 0.262 4.922 4.660 -0.000 0.000 0.370 244 W C 1.025 176.981 176.519 -0.939 0.000 0.928 244 W CA -0.473 56.352 57.345 -0.866 0.000 2.005 244 W CB 0.291 29.136 29.460 -1.025 0.000 1.171 244 W HN 0.405 nan 8.180 nan 0.000 0.572 245 G N 0.791 108.806 108.800 -1.310 0.000 2.553 245 G HA2 0.496 4.456 3.960 -0.000 0.000 0.278 245 G HA3 0.496 4.456 3.960 -0.000 0.000 0.278 245 G C 0.199 175.072 174.900 -0.046 0.000 1.349 245 G CA -0.211 44.547 45.100 -0.571 0.000 1.037 245 G HN 0.128 nan 8.290 nan 0.000 0.508 246 A N -0.514 122.422 122.820 0.195 0.000 2.310 246 A HA 0.419 4.739 4.320 -0.000 0.000 0.260 246 A C 0.569 178.303 177.584 0.251 0.000 1.112 246 A CA -0.453 51.689 52.037 0.176 0.000 0.804 246 A CB -0.040 19.033 19.000 0.121 0.000 1.081 246 A HN 0.593 nan 8.150 nan 0.000 0.499 247 N N 0.233 118.971 118.700 0.063 0.000 2.454 247 N HA 0.263 5.003 4.740 -0.000 0.000 0.260 247 N C -0.586 174.877 175.510 -0.078 0.000 1.218 247 N CA 0.411 53.424 53.050 -0.061 0.000 0.904 247 N CB 0.219 38.621 38.487 -0.142 0.000 1.065 247 N HN 0.382 nan 8.380 nan 0.000 0.462 248 I N 1.762 122.225 120.570 -0.179 0.000 2.406 248 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 248 I C 0.559 176.547 176.117 -0.215 0.000 0.999 248 I CA -0.920 60.253 61.300 -0.212 0.000 1.124 248 I CB 1.360 39.177 38.000 -0.304 0.000 1.289 248 I HN 0.509 nan 8.210 nan 0.000 0.441 249 D N 6.459 126.758 120.400 -0.168 0.000 2.376 249 D HA 0.126 4.766 4.640 -0.000 0.000 0.281 249 D C 0.710 176.935 176.300 -0.126 0.000 1.215 249 D CA -0.152 53.768 54.000 -0.133 0.000 1.062 249 D CB 0.738 41.476 40.800 -0.103 0.000 1.124 249 D HN 0.365 nan 8.370 nan 0.000 0.550 250 K N -1.310 119.034 120.400 -0.094 0.000 2.288 250 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 250 K C 0.291 176.841 176.600 -0.083 0.000 1.048 250 K CA 0.689 56.929 56.287 -0.079 0.000 0.956 250 K CB -0.218 32.248 32.500 -0.057 0.000 0.746 250 K HN 0.343 nan 8.250 nan 0.000 0.461 251 T N 3.888 118.387 114.554 -0.091 0.000 2.737 251 T HA 0.157 4.507 4.350 -0.000 0.000 0.296 251 T C -2.504 172.132 174.700 -0.106 0.000 0.922 251 T CA -1.386 60.662 62.100 -0.086 0.000 1.079 251 T CB 1.075 69.894 68.868 -0.082 0.000 0.892 251 T HN -0.066 nan 8.240 nan 0.000 0.514 252 P HA 0.304 nan 4.420 nan 0.000 0.271 252 P C -0.676 176.578 177.300 -0.076 0.000 1.216 252 P CA -0.252 62.797 63.100 -0.084 0.000 0.771 252 P CB 0.347 32.016 31.700 -0.051 0.000 0.864 253 I N 1.781 122.302 120.570 -0.081 0.000 2.406 253 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 253 I C 0.395 176.575 176.117 0.105 0.000 0.999 253 I CA -1.129 60.148 61.300 -0.039 0.000 1.124 253 I CB 1.784 39.643 38.000 -0.235 0.000 1.289 253 I HN 0.268 nan 8.210 nan 0.000 0.441 254 A N 4.377 127.273 122.820 0.128 0.000 2.548 254 A HA 0.420 4.740 4.320 -0.000 0.000 0.247 254 A C 0.419 178.143 177.584 0.234 0.000 1.067 254 A CA 0.089 52.223 52.037 0.161 0.000 0.757 254 A CB -0.379 18.706 19.000 0.143 0.000 0.996 254 A HN 0.742 nan 8.150 nan 0.000 0.504 255 T N 1.928 116.587 114.554 0.175 0.000 2.797 255 T HA 0.809 5.159 4.350 -0.000 0.000 0.279 255 T C -0.248 174.562 174.700 0.184 0.000 0.991 255 T CA -0.969 61.221 62.100 0.150 0.000 0.979 255 T CB 1.413 70.256 68.868 -0.042 0.000 0.943 255 T HN 0.678 nan 8.240 nan 0.000 0.444 256 R N 0.972 121.589 120.500 0.194 0.000 2.799 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.270 256 R C -0.150 176.278 176.300 0.214 0.000 1.010 256 R CA -0.597 55.583 56.100 0.133 0.000 0.916 256 R CB 1.928 32.281 30.300 0.089 0.000 1.228 256 R HN 1.309 nan 8.270 nan 0.000 0.469 257 G N 1.015 109.894 108.800 0.130 0.000 2.317 257 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.445 257 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.445 257 G C -1.774 173.119 174.900 -0.011 0.000 1.486 257 G CA -1.031 44.138 45.100 0.114 0.000 0.991 257 G HN 0.358 nan 8.290 nan 0.000 0.660 258 N N -0.274 118.389 118.700 -0.060 0.000 2.400 258 N HA 0.753 5.493 4.740 -0.000 0.000 0.288 258 N C 0.319 175.766 175.510 -0.105 0.000 1.024 258 N CA 0.496 53.470 53.050 -0.127 0.000 0.894 258 N CB 1.964 40.397 38.487 -0.090 0.000 1.173 258 N HN 1.094 nan 8.380 nan 0.000 0.487 259 G N -0.625 108.082 108.800 -0.154 0.000 2.591 259 G HA2 0.548 4.508 3.960 -0.000 0.000 0.306 259 G HA3 0.548 4.508 3.960 -0.000 0.000 0.306 259 G C -1.005 173.857 174.900 -0.064 0.000 1.334 259 G CA -0.541 44.511 45.100 -0.079 0.000 0.981 259 G HN 0.490 nan 8.290 nan 0.000 0.491 260 S N -0.009 115.657 115.700 -0.056 0.000 2.566 260 S HA 0.897 5.367 4.470 -0.000 0.000 0.298 260 S C -0.869 173.702 174.600 -0.048 0.000 1.083 260 S CA -0.784 57.351 58.200 -0.108 0.000 0.978 260 S CB 1.718 64.805 63.200 -0.188 0.000 1.073 260 S HN 1.609 nan 8.310 nan 0.000 0.491 261 Y N -0.917 119.255 120.300 -0.212 0.000 2.638 261 Y HA 0.821 5.371 4.550 -0.000 0.000 0.335 261 Y C -2.010 173.764 175.900 -0.211 0.000 1.155 261 Y CA -1.829 56.136 58.100 -0.223 0.000 1.046 261 Y CB 0.519 38.936 38.460 -0.071 0.000 1.303 261 Y HN 0.512 nan 8.280 nan 0.000 0.460 262 F N 2.198 122.237 119.950 0.148 0.000 2.399 262 F HA 0.512 5.039 4.527 -0.000 0.000 0.334 262 F C 1.036 176.946 175.800 0.184 0.000 1.097 262 F CA -1.217 56.821 58.000 0.063 0.000 1.076 262 F CB 1.425 40.453 39.000 0.047 0.000 1.162 262 F HN 0.613 nan 8.300 nan 0.000 0.495 263 I N 0.887 121.640 120.570 0.306 0.000 2.480 263 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 263 I C 0.841 177.054 176.117 0.161 0.000 1.124 263 I CA 0.943 62.388 61.300 0.241 0.000 1.444 263 I CB -0.088 37.992 38.000 0.133 0.000 1.098 263 I HN 0.485 nan 8.210 nan 0.000 0.428 264 K N 0.000 120.463 120.400 0.105 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.307 56.287 0.033 0.000 0.838 264 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543