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 1uyj_1_C DATA FIRST_RESID 16 DATA SEQUENCE SYDNVDTLIE KGRYNTKYNY LKRMEKYYPN AMAYFDKVTI NPQGNDFYIN DATA SEQUENCE NPKVELDGEP SMNYLEDVYV GKALLTNDTQ QEQKLKSQSF TCKNTDTVTA DATA SEQUENCE TTTHTVGTSI QATAKFTVPF NETGVSLTTS YSFANTNTNT NSKEITHNVP DATA SEQUENCE SQDILVPANT TVEVIAYLKK VNVKGNVKLV GQVSGSEWGE IPSYLAFPRD DATA SEQUENCE GYKFSLSDTV NKSDLNEDGT ININGKGNYS AVMGDELIVK VRNLNTNNVQ DATA SEQUENCE EYVIPVDXXX XXXXSNIVKY RSLSIKAPGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.597 174.600 -0.004 0.000 1.055 16 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 16 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 17 Y N 0.709 121.003 120.300 -0.011 0.000 2.387 17 Y HA 0.819 5.369 4.550 -0.001 0.000 0.336 17 Y C -0.368 175.520 175.900 -0.019 0.000 1.067 17 Y CA -1.063 57.030 58.100 -0.012 0.000 1.114 17 Y CB 0.548 38.998 38.460 -0.017 0.000 1.208 17 Y HN 0.831 nan 8.280 nan 0.000 0.458 18 D N 0.963 121.353 120.400 -0.016 0.000 2.252 18 D HA 0.323 4.962 4.640 -0.001 0.000 0.245 18 D C 0.619 176.903 176.300 -0.026 0.000 1.009 18 D CA -0.187 53.800 54.000 -0.022 0.000 0.870 18 D CB 1.584 42.373 40.800 -0.018 0.000 1.251 18 D HN 0.679 nan 8.370 nan 0.000 0.460 19 N N 0.735 119.415 118.700 -0.033 0.000 2.184 19 N HA 0.020 4.760 4.740 -0.001 0.000 0.206 19 N C -1.085 174.411 175.510 -0.022 0.000 1.151 19 N CA 0.008 53.037 53.050 -0.035 0.000 0.878 19 N CB 0.698 39.152 38.487 -0.056 0.000 1.014 19 N HN 0.131 nan 8.380 nan 0.000 0.512 20 V N 1.515 121.415 119.914 -0.023 0.000 2.445 20 V HA 0.133 4.253 4.120 -0.001 0.000 0.283 20 V C 0.762 176.836 176.094 -0.033 0.000 1.014 20 V CA -0.288 62.000 62.300 -0.020 0.000 0.852 20 V CB 0.873 32.686 31.823 -0.017 0.000 1.021 20 V HN 0.266 nan 8.190 nan 0.000 0.435 21 D N 1.180 121.555 120.400 -0.041 0.000 2.218 21 D HA -0.208 4.432 4.640 -0.001 0.000 0.204 21 D C 1.566 177.811 176.300 -0.091 0.000 0.976 21 D CA 1.799 55.749 54.000 -0.083 0.000 0.853 21 D CB 0.014 40.745 40.800 -0.114 0.000 0.939 21 D HN 0.615 nan 8.370 nan 0.000 0.481 22 T N -0.084 114.438 114.554 -0.053 0.000 2.904 22 T HA 0.114 4.464 4.350 -0.001 0.000 0.267 22 T C 1.935 176.624 174.700 -0.018 0.000 1.059 22 T CA 0.740 62.822 62.100 -0.030 0.000 1.137 22 T CB -0.321 68.542 68.868 -0.009 0.000 0.879 22 T HN 0.352 nan 8.240 nan 0.000 0.467 23 L N -0.031 121.175 121.223 -0.028 0.000 2.240 23 L HA 0.037 4.377 4.340 -0.001 0.000 0.211 23 L C 2.161 179.008 176.870 -0.040 0.000 1.106 23 L CA 0.384 55.203 54.840 -0.034 0.000 0.793 23 L CB -0.414 41.619 42.059 -0.042 0.000 0.927 23 L HN 0.223 nan 8.230 nan 0.000 0.446 24 I N 0.457 121.005 120.570 -0.037 0.000 2.226 24 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 24 I C 2.390 178.513 176.117 0.010 0.000 1.100 24 I CA 1.301 62.584 61.300 -0.027 0.000 1.374 24 I CB -0.421 37.558 38.000 -0.035 0.000 1.057 24 I HN 0.128 nan 8.210 nan 0.000 0.413 25 E N 0.316 120.541 120.200 0.042 0.000 2.171 25 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 25 E C 1.485 178.137 176.600 0.086 0.000 0.997 25 E CA 0.942 57.462 56.400 0.201 0.000 0.810 25 E CB -0.136 29.674 29.700 0.183 0.000 0.738 25 E HN 0.116 nan 8.360 nan 0.000 0.467 26 K N -0.080 120.324 120.400 0.006 0.000 3.277 26 K HA 0.164 4.484 4.320 -0.001 0.000 0.291 26 K C 1.069 177.610 176.600 -0.099 0.000 0.994 26 K CA 0.525 56.797 56.287 -0.025 0.000 1.147 26 K CB -0.355 32.141 32.500 -0.007 0.000 1.185 26 K HN 0.350 nan 8.250 nan 0.000 0.422 27 G N 0.079 108.714 108.800 -0.275 0.000 3.284 27 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.236 27 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.236 27 G C 1.325 175.775 174.900 -0.749 0.000 1.158 27 G CA -0.381 44.464 45.100 -0.427 0.000 0.774 27 G HN 0.403 nan 8.290 nan 0.000 0.545 28 R N -0.591 119.558 120.500 -0.585 0.000 2.083 28 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 28 R C 2.019 178.219 176.300 -0.167 0.000 1.137 28 R CA 1.495 57.393 56.100 -0.336 0.000 0.951 28 R CB -0.480 29.784 30.300 -0.060 0.000 0.851 28 R HN 0.466 nan 8.270 nan 0.000 0.434 29 Y N 2.167 122.388 120.300 -0.132 0.000 2.139 29 Y HA -0.354 4.196 4.550 -0.001 0.000 0.282 29 Y C 1.815 177.743 175.900 0.047 0.000 1.179 29 Y CA 1.857 59.974 58.100 0.028 0.000 1.161 29 Y CB -0.188 38.279 38.460 0.012 0.000 0.970 29 Y HN 0.102 nan 8.280 nan 0.000 0.511 30 N N -0.611 118.132 118.700 0.072 0.000 2.106 30 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 30 N C 2.045 177.555 175.510 -0.001 0.000 1.029 30 N CA 2.266 55.352 53.050 0.060 0.000 0.848 30 N CB -1.119 37.371 38.487 0.005 0.000 1.007 30 N HN 0.615 nan 8.380 nan 0.000 0.423 31 T N -1.240 113.235 114.554 -0.132 0.000 2.867 31 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 31 T C 1.851 176.470 174.700 -0.135 0.000 1.057 31 T CA 1.225 63.240 62.100 -0.142 0.000 1.136 31 T CB -0.026 68.654 68.868 -0.313 0.000 0.874 31 T HN 0.135 nan 8.240 nan 0.000 0.466 32 K N -0.814 119.462 120.400 -0.208 0.000 2.228 32 K HA 0.035 4.355 4.320 -0.001 0.000 0.202 32 K C 2.054 178.526 176.600 -0.213 0.000 1.051 32 K CA 0.419 56.528 56.287 -0.296 0.000 0.960 32 K CB -0.277 31.932 32.500 -0.485 0.000 0.743 32 K HN 0.452 nan 8.250 nan 0.000 0.458 33 Y N 1.527 121.695 120.300 -0.221 0.000 2.130 33 Y HA -0.105 4.445 4.550 -0.001 0.000 0.287 33 Y C 1.585 177.458 175.900 -0.046 0.000 1.124 33 Y CA 1.639 59.692 58.100 -0.077 0.000 1.118 33 Y CB -0.235 38.132 38.460 -0.155 0.000 0.994 33 Y HN 0.132 nan 8.280 nan 0.000 0.497 34 N N -0.572 118.126 118.700 -0.004 0.000 2.348 34 N HA -0.229 4.511 4.740 -0.001 0.000 0.185 34 N C 1.573 177.024 175.510 -0.099 0.000 1.019 34 N CA 1.410 54.416 53.050 -0.074 0.000 0.880 34 N CB -0.718 37.786 38.487 0.028 0.000 0.965 34 N HN 0.558 nan 8.380 nan 0.000 0.437 35 Y N 0.623 120.801 120.300 -0.205 0.000 2.206 35 Y HA 0.013 4.562 4.550 -0.001 0.000 0.292 35 Y C 1.880 177.592 175.900 -0.313 0.000 1.123 35 Y CA 0.874 58.841 58.100 -0.223 0.000 1.142 35 Y CB -0.225 38.107 38.460 -0.213 0.000 1.006 35 Y HN -0.118 nan 8.280 nan 0.000 0.518 36 L N 0.216 121.278 121.223 -0.268 0.000 2.395 36 L HA -0.060 4.279 4.340 -0.001 0.000 0.218 36 L C 2.404 179.039 176.870 -0.391 0.000 1.130 36 L CA 1.152 55.757 54.840 -0.392 0.000 0.826 36 L CB -0.714 41.214 42.059 -0.218 0.000 0.941 36 L HN -0.020 nan 8.230 nan 0.000 0.451 37 K N -1.110 119.040 120.400 -0.417 0.000 2.044 37 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 37 K C 2.320 178.720 176.600 -0.334 0.000 1.049 37 K CA 0.646 56.699 56.287 -0.390 0.000 0.945 37 K CB -0.151 32.078 32.500 -0.452 0.000 0.724 37 K HN 0.261 nan 8.250 nan 0.000 0.440 38 R N -0.315 119.972 120.500 -0.354 0.000 2.112 38 R HA -0.123 4.216 4.340 -0.001 0.000 0.242 38 R C 2.296 178.289 176.300 -0.513 0.000 1.137 38 R CA 2.295 58.163 56.100 -0.387 0.000 0.944 38 R CB -0.518 29.558 30.300 -0.373 0.000 0.857 38 R HN 0.233 nan 8.270 nan 0.000 0.435 39 M N 0.980 120.251 119.600 -0.548 0.000 2.346 39 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 39 M C 1.640 177.793 176.300 -0.245 0.000 1.064 39 M CA 1.427 56.452 55.300 -0.459 0.000 1.083 39 M CB -0.192 32.012 32.600 -0.660 0.000 1.399 39 M HN 0.150 nan 8.290 nan 0.000 0.435 40 E N -0.527 119.522 120.200 -0.251 0.000 2.204 40 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 40 E C 2.193 178.729 176.600 -0.107 0.000 0.989 40 E CA 1.457 57.780 56.400 -0.129 0.000 0.824 40 E CB -0.026 29.595 29.700 -0.133 0.000 0.756 40 E HN 0.631 nan 8.360 nan 0.000 0.477 41 K N 0.427 120.699 120.400 -0.212 0.000 2.097 41 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 41 K C 1.686 178.276 176.600 -0.016 0.000 1.049 41 K CA 1.461 57.654 56.287 -0.156 0.000 0.933 41 K CB -0.837 31.514 32.500 -0.247 0.000 0.717 41 K HN 0.152 nan 8.250 nan 0.000 0.442 42 Y N -1.404 118.822 120.300 -0.122 0.000 2.397 42 Y HA 0.239 4.789 4.550 -0.001 0.000 0.292 42 Y C 0.141 175.666 175.900 -0.624 0.000 1.115 42 Y CA -0.747 57.153 58.100 -0.334 0.000 1.208 42 Y CB -0.190 38.092 38.460 -0.297 0.000 1.046 42 Y HN 0.290 nan 8.280 nan 0.000 0.552 43 Y N -0.708 119.662 120.300 0.116 0.000 2.331 43 Y HA 0.365 4.914 4.550 -0.001 0.000 0.326 43 Y C -1.963 173.951 175.900 0.024 0.000 1.020 43 Y CA -2.793 55.347 58.100 0.067 0.000 1.136 43 Y CB 1.578 40.081 38.460 0.072 0.000 1.157 43 Y HN -0.205 nan 8.280 nan 0.000 0.444 44 P HA -0.160 nan 4.420 nan 0.000 0.218 44 P C 0.755 178.120 177.300 0.108 0.000 1.149 44 P CA 1.482 64.635 63.100 0.089 0.000 0.817 44 P CB 0.290 32.032 31.700 0.070 0.000 0.785 45 N N -0.492 118.300 118.700 0.153 0.000 2.413 45 N HA 0.093 4.833 4.740 -0.001 0.000 0.207 45 N C 1.069 176.697 175.510 0.195 0.000 1.206 45 N CA 0.274 53.432 53.050 0.179 0.000 0.832 45 N CB -0.631 37.990 38.487 0.224 0.000 1.037 45 N HN -0.005 nan 8.380 nan 0.000 0.467 46 A N 0.512 123.400 122.820 0.114 0.000 1.969 46 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 46 A C 2.122 179.767 177.584 0.102 0.000 1.169 46 A CA 0.893 52.949 52.037 0.032 0.000 0.635 46 A CB -0.316 18.646 19.000 -0.062 0.000 0.810 46 A HN 0.311 nan 8.150 nan 0.000 0.445 47 M N -0.006 119.663 119.600 0.116 0.000 2.374 47 M HA 0.072 4.552 4.480 -0.001 0.000 0.264 47 M C 2.023 178.484 176.300 0.268 0.000 1.067 47 M CA 1.094 56.495 55.300 0.169 0.000 1.103 47 M CB -0.545 32.124 32.600 0.116 0.000 1.402 47 M HN 0.397 nan 8.290 nan 0.000 0.444 48 A N -1.387 121.606 122.820 0.288 0.000 2.070 48 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 48 A C 1.280 179.055 177.584 0.319 0.000 1.159 48 A CA 1.163 53.369 52.037 0.282 0.000 0.656 48 A CB -1.044 18.112 19.000 0.260 0.000 0.800 48 A HN 0.562 nan 8.150 nan 0.000 0.453 49 Y N -1.733 118.667 120.300 0.165 0.000 2.477 49 Y HA 0.158 4.708 4.550 -0.001 0.000 0.303 49 Y C 1.386 177.350 175.900 0.107 0.000 1.202 49 Y CA -1.067 57.126 58.100 0.156 0.000 1.282 49 Y CB -0.965 37.655 38.460 0.266 0.000 1.071 49 Y HN 0.454 nan 8.280 nan 0.000 0.510 50 F N 1.562 121.594 119.950 0.137 0.000 2.046 50 F HA -0.266 4.261 4.527 -0.001 0.000 0.297 50 F C 2.255 178.068 175.800 0.022 0.000 1.123 50 F CA 2.455 60.491 58.000 0.060 0.000 1.199 50 F CB -0.551 38.479 39.000 0.051 0.000 0.972 50 F HN 0.238 nan 8.300 nan 0.000 0.474 51 D N -0.832 119.744 120.400 0.294 0.000 2.269 51 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 51 D C 2.013 178.313 176.300 0.000 0.000 0.963 51 D CA 1.239 55.332 54.000 0.155 0.000 0.864 51 D CB -0.672 40.208 40.800 0.134 0.000 0.936 51 D HN 0.255 nan 8.370 nan 0.000 0.505 52 K N -0.933 119.437 120.400 -0.049 0.000 2.366 52 K HA 0.281 4.601 4.320 -0.001 0.000 0.198 52 K C 0.829 177.220 176.600 -0.348 0.000 1.044 52 K CA 0.297 56.471 56.287 -0.188 0.000 0.973 52 K CB 0.416 32.783 32.500 -0.221 0.000 0.767 52 K HN 0.489 nan 8.250 nan 0.000 0.475 53 V N 2.386 122.161 119.914 -0.232 0.000 2.427 53 V HA 0.401 4.520 4.120 -0.001 0.000 0.286 53 V C 0.168 176.136 176.094 -0.209 0.000 1.034 53 V CA -0.478 61.674 62.300 -0.246 0.000 0.893 53 V CB 1.384 33.153 31.823 -0.090 0.000 0.982 53 V HN 0.512 nan 8.190 nan 0.000 0.452 54 T N 5.529 119.984 114.554 -0.164 0.000 2.847 54 T HA 0.575 4.924 4.350 -0.001 0.000 0.279 54 T C -0.422 174.219 174.700 -0.099 0.000 0.984 54 T CA -0.410 61.628 62.100 -0.104 0.000 0.988 54 T CB 1.197 70.033 68.868 -0.053 0.000 1.040 54 T HN 0.791 nan 8.240 nan 0.000 0.528 55 I N 2.214 122.757 120.570 -0.045 0.000 2.529 55 I HA 0.389 4.559 4.170 -0.001 0.000 0.284 55 I C -1.502 174.671 176.117 0.094 0.000 1.088 55 I CA -0.839 60.468 61.300 0.011 0.000 1.062 55 I CB 1.338 39.310 38.000 -0.047 0.000 1.218 55 I HN 0.573 nan 8.210 nan 0.000 0.442 56 N N 9.035 127.808 118.700 0.122 0.000 2.527 56 N HA 0.428 5.168 4.740 -0.001 0.000 0.236 56 N C -2.655 172.914 175.510 0.098 0.000 0.999 56 N CA -1.714 51.390 53.050 0.090 0.000 0.935 56 N CB 1.044 39.558 38.487 0.046 0.000 1.132 56 N HN 0.322 nan 8.380 nan 0.000 0.511 57 P HA 0.168 nan 4.420 nan 0.000 0.272 57 P C 0.088 177.330 177.300 -0.096 0.000 1.223 57 P CA -0.011 63.093 63.100 0.008 0.000 0.784 57 P CB 1.242 32.967 31.700 0.041 0.000 0.923 58 Q N 0.100 119.767 119.800 -0.221 0.000 2.360 58 Q HA 0.322 4.662 4.340 -0.001 0.000 0.261 58 Q C 0.622 176.457 176.000 -0.275 0.000 0.802 58 Q CA 0.087 55.793 55.803 -0.161 0.000 0.983 58 Q CB 0.930 29.649 28.738 -0.033 0.000 1.211 58 Q HN 0.616 nan 8.270 nan 0.000 0.523 59 G N 0.805 109.156 108.800 -0.749 0.000 2.682 59 G HA2 0.563 4.522 3.960 -0.001 0.000 0.290 59 G HA3 0.563 4.522 3.960 -0.001 0.000 0.290 59 G C -1.746 172.061 174.900 -1.821 0.000 1.425 59 G CA -0.462 43.998 45.100 -1.067 0.000 0.807 59 G HN 0.215 nan 8.290 nan 0.000 0.482 60 N N -1.579 116.207 118.700 -1.524 0.000 2.961 60 N HA 0.445 5.184 4.740 -0.001 0.000 0.245 60 N C -1.339 173.743 175.510 -0.713 0.000 1.404 60 N CA -0.552 51.620 53.050 -1.463 0.000 0.880 60 N CB 2.006 39.715 38.487 -1.297 0.000 1.461 60 N HN 0.407 nan 8.380 nan 0.000 0.510 61 D N -0.457 119.675 120.400 -0.445 0.000 2.720 61 D HA 0.195 4.835 4.640 -0.001 0.000 0.285 61 D C -0.818 175.501 176.300 0.032 0.000 1.359 61 D CA -0.308 53.654 54.000 -0.062 0.000 0.818 61 D CB -0.517 40.357 40.800 0.123 0.000 1.108 61 D HN 0.286 nan 8.370 nan 0.000 0.474 62 F N 1.582 121.543 119.950 0.018 0.000 2.629 62 F HA 0.280 4.806 4.527 -0.001 0.000 0.377 62 F C 0.196 176.088 175.800 0.154 0.000 1.101 62 F CA -0.137 57.897 58.000 0.056 0.000 1.301 62 F CB -0.034 38.967 39.000 0.002 0.000 1.062 62 F HN 0.045 nan 8.300 nan 0.000 0.583 63 Y N 2.891 123.306 120.300 0.191 0.000 2.519 63 Y HA 0.546 5.096 4.550 -0.001 0.000 0.336 63 Y C -1.233 174.692 175.900 0.042 0.000 1.089 63 Y CA -1.295 56.855 58.100 0.084 0.000 1.025 63 Y CB 1.336 39.833 38.460 0.062 0.000 1.318 63 Y HN 0.398 nan 8.280 nan 0.000 0.452 64 I N 6.138 126.450 120.570 -0.430 0.000 2.328 64 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 64 I C -0.708 175.235 176.117 -0.290 0.000 1.012 64 I CA -0.493 60.634 61.300 -0.287 0.000 1.195 64 I CB 0.635 38.425 38.000 -0.349 0.000 1.350 64 I HN 0.522 nan 8.210 nan 0.000 0.464 65 N N 6.588 125.292 118.700 0.007 0.000 2.518 65 N HA 0.177 4.917 4.740 -0.001 0.000 0.283 65 N C -0.120 175.405 175.510 0.025 0.000 1.119 65 N CA -0.281 52.835 53.050 0.110 0.000 0.983 65 N CB 1.111 39.699 38.487 0.168 0.000 1.139 65 N HN 0.586 nan 8.380 nan 0.000 0.465 66 N N 0.403 119.123 118.700 0.034 0.000 2.667 66 N HA -0.119 4.621 4.740 -0.001 0.000 0.263 66 N C -2.469 173.039 175.510 -0.003 0.000 1.038 66 N CA -0.075 52.989 53.050 0.023 0.000 0.749 66 N CB -0.405 38.109 38.487 0.046 0.000 0.892 66 N HN 0.418 nan 8.380 nan 0.000 0.546 67 P HA 0.137 nan 4.420 nan 0.000 0.271 67 P C -0.492 176.866 177.300 0.097 0.000 1.220 67 P CA 0.411 63.449 63.100 -0.104 0.000 0.768 67 P CB 1.182 32.545 31.700 -0.560 0.000 0.848 68 K N 1.490 122.038 120.400 0.246 0.000 2.469 68 K HA 0.484 4.804 4.320 -0.001 0.000 0.254 68 K C -0.817 175.896 176.600 0.189 0.000 0.939 68 K CA -0.949 55.451 56.287 0.189 0.000 0.812 68 K CB 2.541 35.109 32.500 0.114 0.000 1.301 68 K HN 0.447 nan 8.250 nan 0.000 0.433 69 V N 1.656 121.644 119.914 0.124 0.000 2.435 69 V HA 0.731 4.851 4.120 -0.001 0.000 0.290 69 V C -0.454 175.630 176.094 -0.017 0.000 1.030 69 V CA -0.148 62.120 62.300 -0.053 0.000 0.881 69 V CB 1.104 32.799 31.823 -0.213 0.000 0.983 69 V HN 0.975 nan 8.190 nan 0.000 0.445 70 E N 6.034 126.177 120.200 -0.096 0.000 2.336 70 E HA 0.551 4.901 4.350 -0.001 0.000 0.267 70 E C -1.095 175.459 176.600 -0.077 0.000 0.906 70 E CA -1.173 55.212 56.400 -0.025 0.000 0.781 70 E CB 2.285 31.986 29.700 0.001 0.000 1.261 70 E HN 0.700 nan 8.360 nan 0.000 0.436 71 L N 1.397 122.631 121.223 0.017 0.000 2.490 71 L HA 0.096 4.436 4.340 -0.001 0.000 0.274 71 L C 0.197 177.062 176.870 -0.008 0.000 1.201 71 L CA 0.087 54.949 54.840 0.037 0.000 0.869 71 L CB -0.004 42.124 42.059 0.116 0.000 1.123 71 L HN 0.632 nan 8.230 nan 0.000 0.484 72 D N 3.178 123.563 120.400 -0.024 0.000 2.514 72 D HA 0.452 5.092 4.640 -0.001 0.000 0.267 72 D C 0.194 176.484 176.300 -0.017 0.000 1.165 72 D CA 0.312 54.287 54.000 -0.041 0.000 0.958 72 D CB 0.508 41.259 40.800 -0.081 0.000 0.992 72 D HN 0.728 nan 8.370 nan 0.000 0.506 73 G N 1.922 110.724 108.800 0.003 0.000 2.663 73 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 73 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 73 G C -0.426 174.501 174.900 0.046 0.000 1.246 73 G CA -0.866 44.241 45.100 0.012 0.000 0.795 73 G HN 0.379 nan 8.290 nan 0.000 0.627 74 E N 1.263 121.489 120.200 0.043 0.000 2.392 74 E HA 0.489 4.838 4.350 -0.001 0.000 0.264 74 E C -1.262 175.387 176.600 0.080 0.000 1.024 74 E CA -0.720 55.720 56.400 0.067 0.000 0.903 74 E CB 0.487 30.214 29.700 0.045 0.000 0.963 74 E HN 0.456 nan 8.360 nan 0.000 0.432 75 P HA 0.014 nan 4.420 nan 0.000 0.268 75 P C -1.055 176.283 177.300 0.062 0.000 1.205 75 P CA -0.203 62.983 63.100 0.143 0.000 0.771 75 P CB 0.918 32.765 31.700 0.244 0.000 0.858 76 S N 3.400 119.106 115.700 0.011 0.000 2.480 76 S HA 0.610 5.080 4.470 -0.001 0.000 0.286 76 S C -0.103 174.476 174.600 -0.036 0.000 1.180 76 S CA -0.777 57.410 58.200 -0.021 0.000 1.075 76 S CB 0.206 63.380 63.200 -0.044 0.000 0.996 76 S HN 0.329 nan 8.310 nan 0.000 0.487 77 M N 3.901 123.464 119.600 -0.061 0.000 2.253 77 M HA 0.454 4.934 4.480 -0.001 0.000 0.314 77 M C -0.902 175.304 176.300 -0.157 0.000 1.019 77 M CA -0.665 54.569 55.300 -0.109 0.000 0.932 77 M CB 1.787 34.324 32.600 -0.105 0.000 1.606 77 M HN 0.599 nan 8.290 nan 0.000 0.430 78 N N 1.919 120.538 118.700 -0.135 0.000 2.314 78 N HA 0.368 5.107 4.740 -0.001 0.000 0.294 78 N C -1.619 173.872 175.510 -0.031 0.000 1.029 78 N CA -0.481 52.505 53.050 -0.108 0.000 0.845 78 N CB 1.768 40.225 38.487 -0.049 0.000 1.321 78 N HN 0.466 nan 8.380 nan 0.000 0.481 79 Y N 2.280 122.571 120.300 -0.015 0.000 2.537 79 Y HA 0.057 4.606 4.550 -0.001 0.000 0.339 79 Y C 1.410 177.306 175.900 -0.006 0.000 1.066 79 Y CA -0.156 57.941 58.100 -0.004 0.000 1.357 79 Y CB 0.425 38.897 38.460 0.019 0.000 1.175 79 Y HN 0.427 nan 8.280 nan 0.000 0.525 80 L N 2.469 123.787 121.223 0.158 0.000 2.035 80 L HA 0.043 4.383 4.340 -0.001 0.000 0.207 80 L C -0.093 176.812 176.870 0.059 0.000 1.173 80 L CA 0.900 55.785 54.840 0.076 0.000 0.852 80 L CB 0.252 42.340 42.059 0.048 0.000 0.946 80 L HN 0.635 nan 8.230 nan 0.000 0.483 81 E N -0.569 119.657 120.200 0.043 0.000 2.356 81 E HA 0.330 4.680 4.350 -0.001 0.000 0.275 81 E C -1.672 174.939 176.600 0.018 0.000 0.904 81 E CA -0.746 55.665 56.400 0.019 0.000 0.757 81 E CB 1.051 30.757 29.700 0.010 0.000 1.232 81 E HN 0.023 nan 8.360 nan 0.000 0.442 82 D N 1.276 121.670 120.400 -0.010 0.000 2.295 82 D HA 0.210 4.850 4.640 -0.001 0.000 0.248 82 D C -0.308 176.011 176.300 0.030 0.000 1.154 82 D CA -0.510 53.505 54.000 0.025 0.000 0.857 82 D CB 1.521 42.281 40.800 -0.067 0.000 1.117 82 D HN 0.385 nan 8.370 nan 0.000 0.468 83 V N 3.192 123.147 119.914 0.068 0.000 2.455 83 V HA 0.192 4.312 4.120 -0.001 0.000 0.273 83 V C -0.382 175.774 176.094 0.103 0.000 1.045 83 V CA -0.714 61.630 62.300 0.074 0.000 0.976 83 V CB 0.226 32.087 31.823 0.064 0.000 0.993 83 V HN 0.443 nan 8.190 nan 0.000 0.475 84 Y N 5.095 125.380 120.300 -0.025 0.000 2.620 84 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 84 Y C 0.814 176.673 175.900 -0.068 0.000 1.186 84 Y CA 0.531 58.608 58.100 -0.037 0.000 1.467 84 Y CB 1.319 39.742 38.460 -0.061 0.000 1.262 84 Y HN 0.564 nan 8.280 nan 0.000 0.550 85 V N 4.771 124.260 119.914 -0.707 0.000 3.570 85 V HA 0.426 4.546 4.120 -0.001 0.000 0.257 85 V C 0.735 176.214 176.094 -1.026 0.000 1.272 85 V CA 0.592 62.501 62.300 -0.652 0.000 1.079 85 V CB 0.206 31.690 31.823 -0.565 0.000 0.829 85 V HN 1.042 nan 8.190 nan 0.000 0.454 86 G N -0.232 107.617 108.800 -1.584 0.000 2.473 86 G HA2 0.421 4.381 3.960 -0.001 0.000 0.298 86 G HA3 0.421 4.381 3.960 -0.001 0.000 0.298 86 G C -1.562 172.997 174.900 -0.568 0.000 1.575 86 G CA -0.582 43.872 45.100 -1.077 0.000 0.846 86 G HN -0.030 nan 8.290 nan 0.000 0.585 87 K N -0.486 119.964 120.400 0.083 0.000 2.245 87 K HA 0.907 5.227 4.320 -0.001 0.000 0.234 87 K C -0.536 176.196 176.600 0.220 0.000 1.021 87 K CA -0.489 55.915 56.287 0.195 0.000 0.898 87 K CB 2.075 34.739 32.500 0.274 0.000 1.163 87 K HN 1.457 nan 8.250 nan 0.000 0.459 88 A N 1.989 124.906 122.820 0.162 0.000 2.549 88 A HA 0.293 4.613 4.320 -0.001 0.000 0.306 88 A C -1.650 175.988 177.584 0.089 0.000 1.053 88 A CA -0.745 51.373 52.037 0.135 0.000 0.892 88 A CB 0.257 19.355 19.000 0.164 0.000 1.329 88 A HN 0.546 nan 8.150 nan 0.000 0.388 89 L N 1.844 123.107 121.223 0.066 0.000 2.379 89 L HA 0.705 5.044 4.340 -0.001 0.000 0.269 89 L C -0.786 176.105 176.870 0.034 0.000 1.084 89 L CA -0.936 53.933 54.840 0.047 0.000 0.802 89 L CB 1.387 43.469 42.059 0.039 0.000 1.175 89 L HN 0.610 nan 8.230 nan 0.000 0.448 90 L N 1.784 123.023 121.223 0.027 0.000 2.541 90 L HA 0.390 4.730 4.340 -0.001 0.000 0.266 90 L C -0.624 176.254 176.870 0.013 0.000 0.966 90 L CA 0.004 54.853 54.840 0.016 0.000 0.871 90 L CB 1.894 43.961 42.059 0.013 0.000 1.232 90 L HN 0.469 nan 8.230 nan 0.000 0.408 91 T N 2.347 116.906 114.554 0.009 0.000 2.770 91 T HA 0.363 4.713 4.350 -0.001 0.000 0.283 91 T C -0.031 174.672 174.700 0.005 0.000 0.988 91 T CA -0.427 61.678 62.100 0.008 0.000 0.957 91 T CB 0.964 69.837 68.868 0.008 0.000 0.930 91 T HN 0.334 nan 8.240 nan 0.000 0.443 92 N N 3.004 121.708 118.700 0.005 0.000 2.936 92 N HA 0.120 4.859 4.740 -0.001 0.000 0.243 92 N C -0.875 174.637 175.510 0.004 0.000 1.149 92 N CA -0.529 52.523 53.050 0.004 0.000 0.914 92 N CB 0.497 38.986 38.487 0.004 0.000 1.179 92 N HN 0.407 nan 8.380 nan 0.000 0.502 93 D N 1.751 122.153 120.400 0.003 0.000 3.134 93 D HA 0.157 4.797 4.640 -0.001 0.000 0.248 93 D C -0.223 176.078 176.300 0.002 0.000 1.273 93 D CA 0.246 54.248 54.000 0.003 0.000 0.904 93 D CB 0.414 41.216 40.800 0.003 0.000 1.089 93 D HN 0.316 nan 8.370 nan 0.000 0.478 94 T N -0.050 114.506 114.554 0.002 0.000 2.910 94 T HA 0.178 4.528 4.350 -0.001 0.000 0.287 94 T C 0.962 175.663 174.700 0.002 0.000 1.050 94 T CA -0.488 61.613 62.100 0.002 0.000 1.011 94 T CB 2.220 71.089 68.868 0.000 0.000 1.195 94 T HN -0.209 nan 8.240 nan 0.000 0.540 95 Q N 0.552 120.353 119.800 0.002 0.000 2.360 95 Q HA 0.170 4.510 4.340 -0.001 0.000 0.202 95 Q C 0.503 176.504 176.000 0.003 0.000 0.915 95 Q CA 0.460 56.264 55.803 0.003 0.000 0.943 95 Q CB 0.248 28.988 28.738 0.002 0.000 1.064 95 Q HN 0.590 nan 8.270 nan 0.000 0.511 96 Q N -0.999 118.802 119.800 0.002 0.000 2.857 96 Q HA 0.303 4.642 4.340 -0.001 0.000 0.319 96 Q C -0.895 175.107 176.000 0.002 0.000 0.963 96 Q CA -0.917 54.887 55.803 0.003 0.000 0.770 96 Q CB 0.591 29.330 28.738 0.002 0.000 1.492 96 Q HN 0.178 nan 8.270 nan 0.000 0.493 97 E N 1.243 121.445 120.200 0.002 0.000 2.316 97 E HA 0.239 4.588 4.350 -0.001 0.000 0.275 97 E C -0.713 175.887 176.600 -0.001 0.000 1.029 97 E CA -0.445 55.956 56.400 0.002 0.000 0.871 97 E CB 0.864 30.566 29.700 0.003 0.000 1.022 97 E HN 0.321 nan 8.360 nan 0.000 0.418 98 Q N 1.705 121.503 119.800 -0.003 0.000 2.377 98 Q HA 0.228 4.568 4.340 -0.001 0.000 0.271 98 Q C -0.889 175.106 176.000 -0.010 0.000 1.077 98 Q CA -0.988 54.811 55.803 -0.006 0.000 0.820 98 Q CB 2.098 30.833 28.738 -0.005 0.000 1.347 98 Q HN 0.562 nan 8.270 nan 0.000 0.444 99 K N 1.385 121.777 120.400 -0.013 0.000 2.267 99 K HA 0.602 4.921 4.320 -0.001 0.000 0.282 99 K C 0.003 176.591 176.600 -0.021 0.000 1.078 99 K CA -0.417 55.858 56.287 -0.020 0.000 0.903 99 K CB -0.224 32.262 32.500 -0.022 0.000 1.111 99 K HN 0.500 nan 8.250 nan 0.000 0.475 100 L N 2.276 123.485 121.223 -0.022 0.000 2.317 100 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 100 L C 0.369 177.221 176.870 -0.029 0.000 1.024 100 L CA -1.038 53.790 54.840 -0.022 0.000 0.810 100 L CB 1.648 43.698 42.059 -0.015 0.000 1.240 100 L HN 0.516 nan 8.230 nan 0.000 0.427 101 K N 1.791 122.172 120.400 -0.032 0.000 2.234 101 K HA 0.264 4.584 4.320 -0.001 0.000 0.282 101 K C 0.099 176.671 176.600 -0.048 0.000 1.039 101 K CA -0.294 55.968 56.287 -0.042 0.000 0.928 101 K CB 1.572 34.045 32.500 -0.046 0.000 1.039 101 K HN 0.719 nan 8.250 nan 0.000 0.470 102 S N 2.554 118.222 115.700 -0.054 0.000 2.601 102 S HA 0.043 4.512 4.470 -0.001 0.000 0.271 102 S C 0.120 174.626 174.600 -0.157 0.000 1.305 102 S CA -0.931 57.227 58.200 -0.070 0.000 1.022 102 S CB 1.095 64.285 63.200 -0.017 0.000 0.940 102 S HN 0.539 nan 8.310 nan 0.000 0.525 103 Q N 1.999 121.649 119.800 -0.249 0.000 2.373 103 Q HA 0.236 4.576 4.340 -0.001 0.000 0.255 103 Q C -0.034 175.558 176.000 -0.680 0.000 0.980 103 Q CA -0.373 55.202 55.803 -0.380 0.000 0.882 103 Q CB 0.348 28.869 28.738 -0.361 0.000 1.249 103 Q HN 0.838 nan 8.270 nan 0.000 0.438 104 S N 1.574 116.982 115.700 -0.487 0.000 2.585 104 S HA 0.555 5.025 4.470 -0.001 0.000 0.273 104 S C -0.510 173.688 174.600 -0.671 0.000 1.339 104 S CA -0.502 57.431 58.200 -0.445 0.000 1.028 104 S CB 0.092 63.185 63.200 -0.178 0.000 0.906 104 S HN 0.463 nan 8.310 nan 0.000 0.528 105 F N -0.446 119.491 119.950 -0.022 0.000 2.577 105 F HA 0.595 5.122 4.527 -0.000 0.000 0.318 105 F C 0.397 176.201 175.800 0.007 0.000 1.065 105 F CA -0.959 57.030 58.000 -0.019 0.000 0.929 105 F CB 2.172 41.139 39.000 -0.055 0.000 1.237 105 F HN 0.663 nan 8.300 nan 0.000 0.468 106 T N -1.146 113.539 114.554 0.218 0.000 2.855 106 T HA 0.545 4.895 4.350 -0.001 0.000 0.281 106 T C -1.264 173.528 174.700 0.154 0.000 1.007 106 T CA -0.841 61.355 62.100 0.160 0.000 1.009 106 T CB 1.585 70.517 68.868 0.106 0.000 0.983 106 T HN 0.884 nan 8.240 nan 0.000 0.455 107 C N 3.366 122.755 119.300 0.148 0.000 2.781 107 C HA 0.477 4.936 4.460 -0.001 0.000 0.348 107 C C -0.590 174.488 174.990 0.148 0.000 1.051 107 C CA -0.887 58.211 59.018 0.134 0.000 1.347 107 C CB -0.510 27.292 27.740 0.103 0.000 1.846 107 C HN 1.009 nan 8.230 nan 0.000 0.473 108 K N 4.349 124.805 120.400 0.094 0.000 2.339 108 K HA 0.333 4.653 4.320 -0.001 0.000 0.286 108 K C -0.061 176.589 176.600 0.084 0.000 1.050 108 K CA 0.319 56.642 56.287 0.060 0.000 0.956 108 K CB 0.544 33.067 32.500 0.040 0.000 0.990 108 K HN 0.750 nan 8.250 nan 0.000 0.475 109 N N 1.501 120.252 118.700 0.084 0.000 2.264 109 N HA 0.222 4.962 4.740 -0.001 0.000 0.288 109 N C -1.531 174.028 175.510 0.082 0.000 1.094 109 N CA -0.465 52.652 53.050 0.112 0.000 0.817 109 N CB 2.077 40.688 38.487 0.208 0.000 1.604 109 N HN 0.307 nan 8.380 nan 0.000 0.473 110 T N 1.814 116.411 114.554 0.072 0.000 2.743 110 T HA 0.241 4.590 4.350 -0.001 0.000 0.292 110 T C -0.981 173.760 174.700 0.068 0.000 0.972 110 T CA -0.438 61.696 62.100 0.056 0.000 0.967 110 T CB 0.618 69.511 68.868 0.042 0.000 0.926 110 T HN 0.324 nan 8.240 nan 0.000 0.459 111 D N 2.886 123.328 120.400 0.070 0.000 2.264 111 D HA 0.460 5.099 4.640 -0.001 0.000 0.250 111 D C 0.453 176.787 176.300 0.056 0.000 1.113 111 D CA 0.091 54.136 54.000 0.075 0.000 0.871 111 D CB 1.263 42.118 40.800 0.092 0.000 1.167 111 D HN 0.576 nan 8.370 nan 0.000 0.447 112 T N -1.311 113.276 114.554 0.055 0.000 2.900 112 T HA 0.698 5.048 4.350 -0.001 0.000 0.303 112 T C -0.990 173.744 174.700 0.058 0.000 1.142 112 T CA -0.710 61.418 62.100 0.048 0.000 1.007 112 T CB 1.136 70.028 68.868 0.039 0.000 1.156 112 T HN 0.051 nan 8.240 nan 0.000 0.490 113 V N 1.212 121.160 119.914 0.057 0.000 2.876 113 V HA 0.874 4.993 4.120 -0.001 0.000 0.312 113 V C 0.075 176.209 176.094 0.066 0.000 1.085 113 V CA -0.877 61.472 62.300 0.081 0.000 0.945 113 V CB 1.711 33.584 31.823 0.083 0.000 1.017 113 V HN 1.183 nan 8.190 nan 0.000 0.428 114 T N 1.524 116.131 114.554 0.088 0.000 2.893 114 T HA 0.825 5.175 4.350 -0.001 0.000 0.293 114 T C -1.015 173.738 174.700 0.088 0.000 1.027 114 T CA 0.127 62.261 62.100 0.057 0.000 0.988 114 T CB 1.587 70.479 68.868 0.039 0.000 1.043 114 T HN 1.544 nan 8.240 nan 0.000 0.461 115 A N 2.741 125.568 122.820 0.012 0.000 2.429 115 A HA 0.717 5.037 4.320 -0.001 0.000 0.289 115 A C -0.172 177.344 177.584 -0.112 0.000 1.043 115 A CA -0.560 51.461 52.037 -0.027 0.000 0.722 115 A CB 1.470 20.343 19.000 -0.213 0.000 1.243 115 A HN 1.039 nan 8.150 nan 0.000 0.415 116 T N -0.169 114.406 114.554 0.036 0.000 2.887 116 T HA 0.660 5.010 4.350 -0.001 0.000 0.288 116 T C -0.180 174.629 174.700 0.182 0.000 1.021 116 T CA -0.292 61.837 62.100 0.048 0.000 1.000 116 T CB 1.390 70.274 68.868 0.026 0.000 1.034 116 T HN 0.509 nan 8.240 nan 0.000 0.467 117 T N 3.433 118.077 114.554 0.149 0.000 2.752 117 T HA 0.290 4.640 4.350 -0.001 0.000 0.295 117 T C 1.695 176.414 174.700 0.033 0.000 0.923 117 T CA 0.113 62.298 62.100 0.143 0.000 1.112 117 T CB 0.705 69.641 68.868 0.113 0.000 0.884 117 T HN 0.899 nan 8.240 nan 0.000 0.525 118 T N 0.478 115.042 114.554 0.016 0.000 2.939 118 T HA 0.023 4.373 4.350 -0.001 0.000 0.254 118 T C 0.570 175.104 174.700 -0.277 0.000 1.041 118 T CA 0.566 62.622 62.100 -0.074 0.000 1.142 118 T CB 0.078 68.965 68.868 0.032 0.000 0.874 118 T HN 0.635 nan 8.240 nan 0.000 0.452 119 H N 2.373 121.411 119.070 -0.052 0.000 2.727 119 H HA 0.387 4.942 4.556 -0.001 0.000 0.330 119 H C 0.123 175.411 175.328 -0.066 0.000 0.986 119 H CA -0.638 55.377 56.048 -0.055 0.000 1.251 119 H CB 1.551 31.273 29.762 -0.067 0.000 1.493 119 H HN 0.420 nan 8.280 nan 0.000 0.515 120 T N -0.961 113.609 114.554 0.027 0.000 2.701 120 T HA 0.047 4.396 4.350 -0.001 0.000 0.303 120 T C 1.103 175.819 174.700 0.027 0.000 1.030 120 T CA -0.558 61.554 62.100 0.021 0.000 1.010 120 T CB 0.933 69.817 68.868 0.027 0.000 1.007 120 T HN 0.270 nan 8.240 nan 0.000 0.532 121 V N 1.155 121.090 119.914 0.034 0.000 3.170 121 V HA 0.503 4.623 4.120 -0.001 0.000 0.354 121 V C 1.051 177.161 176.094 0.027 0.000 1.350 121 V CA 0.950 63.271 62.300 0.035 0.000 1.244 121 V CB -1.073 30.806 31.823 0.094 0.000 1.222 121 V HN 1.550 nan 8.190 nan 0.000 0.478 122 G N 0.423 109.236 108.800 0.022 0.000 2.705 122 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 122 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 122 G C 0.462 175.375 174.900 0.022 0.000 1.285 122 G CA 0.087 45.194 45.100 0.012 0.000 0.800 122 G HN 0.701 nan 8.290 nan 0.000 0.611 123 T N -2.144 112.421 114.554 0.018 0.000 3.065 123 T HA 0.241 4.590 4.350 -0.001 0.000 0.252 123 T C 2.284 177.000 174.700 0.027 0.000 1.099 123 T CA 1.814 63.929 62.100 0.025 0.000 1.063 123 T CB 0.043 68.924 68.868 0.022 0.000 0.948 123 T HN 0.803 nan 8.240 nan 0.000 0.506 124 S N 1.073 116.784 115.700 0.019 0.000 2.387 124 S HA 0.169 4.639 4.470 -0.001 0.000 0.226 124 S C 0.748 175.374 174.600 0.044 0.000 1.026 124 S CA 0.404 58.624 58.200 0.033 0.000 0.972 124 S CB -0.168 63.047 63.200 0.026 0.000 0.814 124 S HN 0.555 nan 8.310 nan 0.000 0.477 125 I N 2.373 122.954 120.570 0.018 0.000 2.406 125 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 125 I C -0.342 175.769 176.117 -0.010 0.000 0.999 125 I CA -1.216 60.094 61.300 0.018 0.000 1.124 125 I CB 1.291 39.285 38.000 -0.009 0.000 1.289 125 I HN 0.168 nan 8.210 nan 0.000 0.441 126 Q N 3.119 122.901 119.800 -0.030 0.000 2.259 126 Q HA 0.862 5.201 4.340 -0.001 0.000 0.246 126 Q C -0.014 175.885 176.000 -0.168 0.000 0.920 126 Q CA -0.305 55.467 55.803 -0.052 0.000 0.895 126 Q CB 2.087 30.808 28.738 -0.028 0.000 1.220 126 Q HN 1.046 nan 8.270 nan 0.000 0.439 127 A N 0.904 123.617 122.820 -0.178 0.000 2.597 127 A HA 0.705 5.025 4.320 -0.001 0.000 0.292 127 A C -1.057 176.382 177.584 -0.241 0.000 1.057 127 A CA -0.522 51.284 52.037 -0.385 0.000 0.674 127 A CB 1.539 20.059 19.000 -0.800 0.000 1.278 127 A HN 0.720 nan 8.150 nan 0.000 0.416 128 T N -1.291 113.127 114.554 -0.227 0.000 2.916 128 T HA 0.913 5.263 4.350 -0.001 0.000 0.305 128 T C -0.510 174.221 174.700 0.052 0.000 1.119 128 T CA -0.038 62.087 62.100 0.041 0.000 1.008 128 T CB 1.593 70.506 68.868 0.075 0.000 1.129 128 T HN 2.335 nan 8.240 nan 0.000 0.480 129 A N 2.205 125.195 122.820 0.284 0.000 2.449 129 A HA 0.771 5.091 4.320 -0.001 0.000 0.302 129 A C -0.340 177.413 177.584 0.282 0.000 1.048 129 A CA -1.102 51.086 52.037 0.252 0.000 0.708 129 A CB 1.313 20.510 19.000 0.329 0.000 1.274 129 A HN 0.837 nan 8.150 nan 0.000 0.410 130 K N 0.144 120.669 120.400 0.208 0.000 2.219 130 K HA 0.493 4.813 4.320 -0.001 0.000 0.258 130 K C -1.316 175.473 176.600 0.315 0.000 1.008 130 K CA 0.160 56.571 56.287 0.206 0.000 0.928 130 K CB 0.754 33.323 32.500 0.116 0.000 0.983 130 K HN 0.563 nan 8.250 nan 0.000 0.484 131 F N 0.375 120.389 119.950 0.107 0.000 2.604 131 F HA 0.183 4.710 4.527 -0.000 0.000 0.316 131 F C -0.875 174.934 175.800 0.015 0.000 1.136 131 F CA -0.610 57.439 58.000 0.082 0.000 0.989 131 F CB 1.843 40.958 39.000 0.191 0.000 1.258 131 F HN 0.483 nan 8.300 nan 0.000 0.451 132 T N 5.185 119.250 114.554 -0.815 0.000 2.823 132 T HA 0.592 4.942 4.350 -0.001 0.000 0.279 132 T C -0.732 173.281 174.700 -1.144 0.000 0.998 132 T CA -0.433 61.239 62.100 -0.712 0.000 0.994 132 T CB 1.078 69.757 68.868 -0.316 0.000 0.960 132 T HN 1.225 nan 8.240 nan 0.000 0.448 133 V N 4.403 123.879 119.914 -0.731 0.000 2.585 133 V HA 0.476 4.596 4.120 -0.001 0.000 0.296 133 V C -2.056 173.882 176.094 -0.260 0.000 1.035 133 V CA -1.534 60.439 62.300 -0.545 0.000 1.084 133 V CB 0.281 32.009 31.823 -0.158 0.000 0.953 133 V HN 0.855 nan 8.190 nan 0.000 0.483 134 P HA 0.277 nan 4.420 nan 0.000 0.226 134 P C -0.941 176.467 177.300 0.181 0.000 1.783 134 P CA 0.303 63.415 63.100 0.019 0.000 0.980 134 P CB -0.828 30.931 31.700 0.097 0.000 1.967 135 F N 1.284 121.217 119.950 -0.028 0.000 2.652 135 F HA 0.473 5.000 4.527 -0.000 0.000 0.320 135 F C -1.896 173.905 175.800 0.001 0.000 1.115 135 F CA -0.606 57.402 58.000 0.012 0.000 1.053 135 F CB 1.885 40.913 39.000 0.048 0.000 1.297 135 F HN -0.109 nan 8.300 nan 0.000 0.471 136 N N 4.874 123.217 118.700 -0.596 0.000 2.699 136 N HA 0.131 4.871 4.740 -0.001 0.000 0.271 136 N C -0.744 174.466 175.510 -0.499 0.000 1.216 136 N CA -0.074 52.754 53.050 -0.369 0.000 0.844 136 N CB 1.565 39.952 38.487 -0.167 0.000 1.462 136 N HN 0.833 nan 8.380 nan 0.000 0.555 137 E N 1.235 121.160 120.200 -0.459 0.000 2.447 137 E HA 0.202 4.552 4.350 -0.001 0.000 0.204 137 E C 0.612 177.172 176.600 -0.068 0.000 0.977 137 E CA 0.718 56.957 56.400 -0.268 0.000 0.950 137 E CB 0.488 30.115 29.700 -0.123 0.000 0.975 137 E HN 0.444 nan 8.360 nan 0.000 0.496 138 T N -1.778 112.766 114.554 -0.018 0.000 3.091 138 T HA 0.330 4.680 4.350 -0.001 0.000 0.277 138 T C 1.017 175.708 174.700 -0.014 0.000 0.996 138 T CA 0.658 62.780 62.100 0.038 0.000 0.897 138 T CB 0.002 68.968 68.868 0.162 0.000 1.109 138 T HN 0.287 nan 8.240 nan 0.000 0.534 139 G N 1.014 109.787 108.800 -0.044 0.000 2.189 139 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.267 139 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.267 139 G C 0.118 175.000 174.900 -0.031 0.000 0.975 139 G CA 0.486 45.557 45.100 -0.049 0.000 0.644 139 G HN 0.658 nan 8.290 nan 0.000 0.537 140 V N 1.550 121.460 119.914 -0.006 0.000 2.435 140 V HA 0.741 4.861 4.120 -0.001 0.000 0.290 140 V C 0.547 176.650 176.094 0.016 0.000 1.030 140 V CA -0.093 62.210 62.300 0.005 0.000 0.881 140 V CB 1.663 33.497 31.823 0.019 0.000 0.983 140 V HN 0.921 nan 8.190 nan 0.000 0.445 141 S N 5.107 120.806 115.700 -0.001 0.000 2.621 141 S HA 0.860 5.330 4.470 -0.001 0.000 0.302 141 S C -1.073 173.524 174.600 -0.005 0.000 1.093 141 S CA -0.814 57.382 58.200 -0.007 0.000 1.017 141 S CB 1.933 65.111 63.200 -0.037 0.000 1.077 141 S HN 0.349 nan 8.310 nan 0.000 0.517 142 L N 2.234 123.448 121.223 -0.015 0.000 2.341 142 L HA 0.708 5.048 4.340 -0.001 0.000 0.278 142 L C 0.308 177.133 176.870 -0.075 0.000 1.005 142 L CA 0.062 54.889 54.840 -0.022 0.000 0.818 142 L CB 1.683 43.748 42.059 0.010 0.000 1.259 142 L HN 1.152 nan 8.230 nan 0.000 0.418 143 T N -0.542 113.978 114.554 -0.056 0.000 2.907 143 T HA 0.854 5.204 4.350 -0.001 0.000 0.292 143 T C -0.240 174.448 174.700 -0.020 0.000 1.043 143 T CA -0.486 61.572 62.100 -0.071 0.000 1.003 143 T CB 2.247 71.083 68.868 -0.054 0.000 1.084 143 T HN 0.572 nan 8.240 nan 0.000 0.483 144 T N 0.066 114.629 114.554 0.015 0.000 2.618 144 T HA 0.839 5.189 4.350 -0.001 0.000 0.286 144 T C -1.207 173.532 174.700 0.064 0.000 1.027 144 T CA 0.054 62.168 62.100 0.023 0.000 1.063 144 T CB 1.184 70.055 68.868 0.006 0.000 1.440 144 T HN 1.535 nan 8.240 nan 0.000 0.505 145 S N -0.451 115.233 115.700 -0.026 0.000 2.615 145 S HA 0.740 5.210 4.470 -0.001 0.000 0.269 145 S C -2.264 172.257 174.600 -0.133 0.000 1.161 145 S CA -0.755 57.480 58.200 0.058 0.000 0.817 145 S CB 1.194 64.446 63.200 0.087 0.000 1.131 145 S HN 0.675 nan 8.310 nan 0.000 0.467 146 Y N 0.238 120.616 120.300 0.131 0.000 2.406 146 Y HA 0.647 5.197 4.550 -0.001 0.000 0.340 146 Y C 0.299 176.311 175.900 0.187 0.000 0.975 146 Y CA -0.601 57.561 58.100 0.104 0.000 1.056 146 Y CB 2.449 40.919 38.460 0.017 0.000 1.210 146 Y HN 0.781 nan 8.280 nan 0.000 0.448 147 S N 3.013 118.874 115.700 0.268 0.000 2.465 147 S HA 0.237 4.706 4.470 -0.001 0.000 0.279 147 S C 0.661 175.454 174.600 0.321 0.000 1.201 147 S CA -0.399 57.960 58.200 0.266 0.000 1.053 147 S CB 0.126 63.410 63.200 0.140 0.000 0.953 147 S HN 0.572 nan 8.310 nan 0.000 0.488 148 F N 3.287 123.266 119.950 0.047 0.000 2.206 148 F HA 0.117 4.643 4.527 -0.001 0.000 0.298 148 F C 2.326 178.134 175.800 0.012 0.000 1.090 148 F CA 1.017 59.030 58.000 0.022 0.000 1.323 148 F CB -0.632 38.362 39.000 -0.009 0.000 1.028 148 F HN 0.715 nan 8.300 nan 0.000 0.492 149 A N -1.289 121.653 122.820 0.204 0.000 2.308 149 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 149 A C 0.497 178.124 177.584 0.071 0.000 1.216 149 A CA -0.039 52.062 52.037 0.107 0.000 0.864 149 A CB -0.328 18.716 19.000 0.074 0.000 0.902 149 A HN 0.177 nan 8.150 nan 0.000 0.499 150 N N 0.123 118.869 118.700 0.076 0.000 2.240 150 N HA 0.244 4.984 4.740 -0.001 0.000 0.302 150 N C -0.823 174.711 175.510 0.039 0.000 1.106 150 N CA -0.062 53.016 53.050 0.047 0.000 0.778 150 N CB 1.633 40.147 38.487 0.045 0.000 1.431 150 N HN 0.126 nan 8.380 nan 0.000 0.479 151 T N -1.246 113.317 114.554 0.014 0.000 4.313 151 T HA 0.218 4.568 4.350 -0.001 0.000 0.272 151 T C 0.208 174.911 174.700 0.006 0.000 1.298 151 T CA -0.383 61.718 62.100 0.001 0.000 1.124 151 T CB -1.154 67.696 68.868 -0.030 0.000 1.352 151 T HN 0.339 nan 8.240 nan 0.000 1.013 152 N N 1.092 119.804 118.700 0.019 0.000 2.478 152 N HA 0.580 5.319 4.740 -0.001 0.000 0.275 152 N C -0.215 175.290 175.510 -0.008 0.000 1.221 152 N CA -0.965 52.089 53.050 0.006 0.000 0.979 152 N CB 1.245 39.739 38.487 0.011 0.000 1.202 152 N HN 0.496 nan 8.380 nan 0.000 0.564 153 T N -1.242 113.299 114.554 -0.021 0.000 2.886 153 T HA 0.225 4.574 4.350 -0.001 0.000 0.292 153 T C -1.311 173.360 174.700 -0.048 0.000 1.012 153 T CA -1.005 61.071 62.100 -0.041 0.000 0.982 153 T CB 0.945 69.800 68.868 -0.022 0.000 1.018 153 T HN 0.541 nan 8.240 nan 0.000 0.451 154 N N 2.805 121.456 118.700 -0.081 0.000 2.443 154 N HA 0.431 5.170 4.740 -0.001 0.000 0.295 154 N C -1.208 174.278 175.510 -0.039 0.000 1.076 154 N CA -0.381 52.633 53.050 -0.061 0.000 0.919 154 N CB 1.871 40.308 38.487 -0.083 0.000 1.176 154 N HN 0.644 nan 8.380 nan 0.000 0.487 155 T N 2.190 116.733 114.554 -0.017 0.000 2.879 155 T HA 0.396 4.746 4.350 -0.001 0.000 0.290 155 T C -1.003 173.698 174.700 0.002 0.000 0.993 155 T CA -0.786 61.313 62.100 -0.002 0.000 0.975 155 T CB 0.691 69.561 68.868 0.004 0.000 0.981 155 T HN 0.828 nan 8.240 nan 0.000 0.439 156 N N 0.495 119.200 118.700 0.008 0.000 2.494 156 N HA 0.776 5.515 4.740 -0.001 0.000 0.270 156 N C -1.172 174.348 175.510 0.017 0.000 1.285 156 N CA -0.930 52.126 53.050 0.010 0.000 0.812 156 N CB 1.847 40.337 38.487 0.005 0.000 1.557 156 N HN 0.528 nan 8.380 nan 0.000 0.487 157 S N -0.544 115.165 115.700 0.016 0.000 2.671 157 S HA 0.647 5.116 4.470 -0.001 0.000 0.277 157 S C -1.522 173.087 174.600 0.016 0.000 1.165 157 S CA -1.129 57.084 58.200 0.021 0.000 0.822 157 S CB 1.784 64.999 63.200 0.024 0.000 1.150 157 S HN 0.650 nan 8.310 nan 0.000 0.479 158 K N 0.560 120.972 120.400 0.019 0.000 2.565 158 K HA 0.355 4.674 4.320 -0.001 0.000 0.249 158 K C -1.480 175.126 176.600 0.009 0.000 0.958 158 K CA -0.379 55.914 56.287 0.010 0.000 0.806 158 K CB 2.602 35.107 32.500 0.008 0.000 1.194 158 K HN 0.733 nan 8.250 nan 0.000 0.434 159 E N 3.913 124.114 120.200 0.002 0.000 2.166 159 E HA 0.142 4.492 4.350 -0.001 0.000 0.279 159 E C -0.825 175.755 176.600 -0.032 0.000 1.095 159 E CA -0.195 56.203 56.400 -0.003 0.000 0.888 159 E CB 0.458 30.159 29.700 0.002 0.000 1.041 159 E HN 0.376 nan 8.360 nan 0.000 0.414 160 I N 3.687 124.219 120.570 -0.062 0.000 2.359 160 I HA 0.139 4.308 4.170 -0.001 0.000 0.294 160 I C 0.326 176.297 176.117 -0.244 0.000 0.987 160 I CA -0.396 60.802 61.300 -0.171 0.000 1.225 160 I CB 1.866 39.724 38.000 -0.236 0.000 1.366 160 I HN 0.417 nan 8.210 nan 0.000 0.466 161 T N 4.176 118.603 114.554 -0.212 0.000 2.758 161 T HA 0.366 4.716 4.350 -0.001 0.000 0.285 161 T C -0.488 174.126 174.700 -0.143 0.000 0.981 161 T CA -0.648 61.374 62.100 -0.130 0.000 0.965 161 T CB 0.349 69.202 68.868 -0.026 0.000 0.927 161 T HN 0.421 nan 8.240 nan 0.000 0.448 162 H N 4.950 124.102 119.070 0.136 0.000 2.556 162 H HA 0.328 4.884 4.556 -0.001 0.000 0.310 162 H C -0.217 175.232 175.328 0.202 0.000 1.057 162 H CA -0.720 55.474 56.048 0.243 0.000 1.264 162 H CB 0.785 30.674 29.762 0.212 0.000 1.404 162 H HN 0.582 nan 8.280 nan 0.000 0.462 163 N N 3.644 122.555 118.700 0.351 0.000 2.589 163 N HA 0.106 4.846 4.740 -0.001 0.000 0.232 163 N C -0.363 175.328 175.510 0.302 0.000 1.015 163 N CA -0.311 52.887 53.050 0.247 0.000 0.931 163 N CB 1.841 40.422 38.487 0.155 0.000 1.150 163 N HN 0.253 nan 8.380 nan 0.000 0.512 164 V N 4.697 124.740 119.914 0.214 0.000 2.385 164 V HA 0.279 4.399 4.120 -0.001 0.000 0.269 164 V C -1.665 174.502 176.094 0.122 0.000 1.043 164 V CA -1.411 60.985 62.300 0.159 0.000 0.906 164 V CB 1.109 32.989 31.823 0.095 0.000 0.995 164 V HN 0.432 nan 8.190 nan 0.000 0.467 165 P HA 0.124 nan 4.420 nan 0.000 0.274 165 P C 0.128 177.420 177.300 -0.014 0.000 1.256 165 P CA -0.197 62.919 63.100 0.027 0.000 0.795 165 P CB 0.710 32.432 31.700 0.038 0.000 1.038 166 S N 0.564 116.228 115.700 -0.061 0.000 2.558 166 S HA -0.008 4.462 4.470 -0.001 0.000 0.287 166 S C -0.039 174.538 174.600 -0.039 0.000 1.321 166 S CA 0.088 58.241 58.200 -0.079 0.000 1.048 166 S CB -0.490 62.663 63.200 -0.079 0.000 0.844 166 S HN 0.279 nan 8.310 nan 0.000 0.512 167 Q N 2.262 122.038 119.800 -0.040 0.000 2.387 167 Q HA 0.426 4.766 4.340 -0.001 0.000 0.273 167 Q C -1.524 174.445 176.000 -0.052 0.000 1.089 167 Q CA -0.781 54.998 55.803 -0.040 0.000 0.824 167 Q CB 1.538 30.251 28.738 -0.042 0.000 1.367 167 Q HN 0.651 nan 8.270 nan 0.000 0.443 168 D N 1.712 122.077 120.400 -0.059 0.000 2.317 168 D HA 0.442 5.081 4.640 -0.001 0.000 0.234 168 D C -0.418 175.835 176.300 -0.079 0.000 1.112 168 D CA -0.068 53.898 54.000 -0.057 0.000 0.840 168 D CB 0.821 41.593 40.800 -0.047 0.000 1.078 168 D HN 0.295 nan 8.370 nan 0.000 0.486 169 I N 2.732 123.261 120.570 -0.068 0.000 2.389 169 I HA 0.212 4.382 4.170 -0.001 0.000 0.288 169 I C -0.001 176.086 176.117 -0.050 0.000 0.999 169 I CA -0.786 60.467 61.300 -0.079 0.000 1.129 169 I CB 1.802 39.761 38.000 -0.068 0.000 1.288 169 I HN 0.120 nan 8.210 nan 0.000 0.444 170 L N 7.468 128.662 121.223 -0.048 0.000 2.361 170 L HA 0.356 4.695 4.340 -0.001 0.000 0.278 170 L C -0.735 176.128 176.870 -0.011 0.000 1.113 170 L CA -0.216 54.610 54.840 -0.024 0.000 0.849 170 L CB 0.833 42.881 42.059 -0.017 0.000 1.155 170 L HN 0.346 nan 8.230 nan 0.000 0.452 171 V N 6.691 126.602 119.914 -0.005 0.000 2.487 171 V HA 0.368 4.488 4.120 -0.001 0.000 0.298 171 V C -2.105 173.992 176.094 0.006 0.000 1.028 171 V CA -1.860 60.442 62.300 0.003 0.000 0.860 171 V CB 1.738 33.562 31.823 0.002 0.000 0.991 171 V HN 0.656 nan 8.190 nan 0.000 0.427 172 P HA 0.107 nan 4.420 nan 0.000 0.269 172 P C -0.130 177.175 177.300 0.008 0.000 1.217 172 P CA 0.069 63.175 63.100 0.010 0.000 0.783 172 P CB 0.444 32.152 31.700 0.014 0.000 0.898 173 A N 2.371 125.195 122.820 0.007 0.000 2.561 173 A HA -0.004 4.316 4.320 -0.001 0.000 0.234 173 A C 0.338 177.926 177.584 0.007 0.000 1.055 173 A CA 0.245 52.286 52.037 0.006 0.000 0.756 173 A CB -1.435 17.569 19.000 0.005 0.000 0.986 173 A HN 0.779 nan 8.150 nan 0.000 0.505 174 N N -0.259 118.444 118.700 0.006 0.000 2.667 174 N HA -0.138 4.602 4.740 -0.001 0.000 0.263 174 N C -0.721 174.794 175.510 0.008 0.000 1.038 174 N CA 1.409 54.463 53.050 0.007 0.000 0.749 174 N CB -1.024 37.467 38.487 0.006 0.000 0.892 174 N HN 0.770 nan 8.380 nan 0.000 0.546 175 T N -0.440 114.119 114.554 0.009 0.000 3.097 175 T HA 0.374 4.724 4.350 -0.001 0.000 0.332 175 T C -0.219 174.489 174.700 0.012 0.000 1.269 175 T CA -0.577 61.530 62.100 0.012 0.000 1.076 175 T CB 1.989 70.865 68.868 0.013 0.000 1.209 175 T HN 0.015 nan 8.240 nan 0.000 0.474 176 T N 2.000 116.563 114.554 0.015 0.000 2.929 176 T HA 0.746 5.096 4.350 -0.001 0.000 0.284 176 T C -0.712 174.001 174.700 0.021 0.000 1.014 176 T CA -0.486 61.624 62.100 0.017 0.000 1.051 176 T CB 1.419 70.297 68.868 0.017 0.000 1.028 176 T HN 0.370 nan 8.240 nan 0.000 0.485 177 V N 2.195 122.124 119.914 0.024 0.000 2.686 177 V HA 0.391 4.511 4.120 -0.001 0.000 0.306 177 V C -0.372 175.745 176.094 0.037 0.000 1.065 177 V CA -0.814 61.505 62.300 0.030 0.000 0.894 177 V CB 2.018 33.857 31.823 0.027 0.000 1.004 177 V HN 0.892 nan 8.190 nan 0.000 0.424 178 E N 3.487 123.714 120.200 0.044 0.000 2.249 178 E HA 0.639 4.988 4.350 -0.001 0.000 0.280 178 E C -1.526 175.111 176.600 0.062 0.000 1.016 178 E CA -0.401 56.032 56.400 0.054 0.000 0.830 178 E CB 1.823 31.556 29.700 0.055 0.000 1.081 178 E HN 0.453 nan 8.360 nan 0.000 0.395 179 V N 6.314 126.270 119.914 0.070 0.000 2.444 179 V HA 0.404 4.524 4.120 -0.001 0.000 0.294 179 V C -0.243 175.889 176.094 0.063 0.000 1.022 179 V CA -0.617 61.724 62.300 0.068 0.000 0.850 179 V CB 1.435 33.301 31.823 0.072 0.000 0.992 179 V HN 0.648 nan 8.190 nan 0.000 0.426 180 I N 4.000 124.599 120.570 0.048 0.000 2.436 180 I HA 0.735 4.905 4.170 -0.001 0.000 0.289 180 I C 0.231 176.311 176.117 -0.062 0.000 1.010 180 I CA -0.535 60.774 61.300 0.016 0.000 1.098 180 I CB 1.968 40.038 38.000 0.116 0.000 1.266 180 I HN 0.687 nan 8.210 nan 0.000 0.434 181 A N 6.758 129.398 122.820 -0.300 0.000 2.324 181 A HA 0.878 5.197 4.320 -0.001 0.000 0.330 181 A C -1.277 176.112 177.584 -0.325 0.000 1.165 181 A CA -0.294 51.498 52.037 -0.408 0.000 0.813 181 A CB 0.929 19.503 19.000 -0.711 0.000 1.197 181 A HN 0.722 nan 8.150 nan 0.000 0.484 182 Y N -0.472 119.609 120.300 -0.364 0.000 2.565 182 Y HA 0.621 5.171 4.550 -0.000 0.000 0.330 182 Y C -1.743 174.007 175.900 -0.250 0.000 1.150 182 Y CA -1.418 56.508 58.100 -0.291 0.000 1.055 182 Y CB 0.940 39.294 38.460 -0.178 0.000 1.337 182 Y HN 0.634 nan 8.280 nan 0.000 0.457 183 L N 3.947 125.129 121.223 -0.068 0.000 2.287 183 L HA 0.554 4.893 4.340 -0.001 0.000 0.287 183 L C -0.643 176.226 176.870 -0.002 0.000 1.022 183 L CA -0.691 54.061 54.840 -0.146 0.000 0.814 183 L CB 1.209 43.137 42.059 -0.218 0.000 1.217 183 L HN 0.714 nan 8.230 nan 0.000 0.420 184 K N 4.729 125.108 120.400 -0.034 0.000 2.326 184 K HA 0.297 4.617 4.320 -0.001 0.000 0.275 184 K C -0.579 176.033 176.600 0.021 0.000 1.018 184 K CA -0.372 55.907 56.287 -0.014 0.000 0.962 184 K CB 0.668 33.082 32.500 -0.143 0.000 0.953 184 K HN 0.447 nan 8.250 nan 0.000 0.475 185 K N 1.418 121.844 120.400 0.042 0.000 2.267 185 K HA 0.475 4.794 4.320 -0.001 0.000 0.246 185 K C -1.159 175.496 176.600 0.092 0.000 0.954 185 K CA -0.836 55.492 56.287 0.067 0.000 0.824 185 K CB 2.328 34.862 32.500 0.057 0.000 1.167 185 K HN 0.321 nan 8.250 nan 0.000 0.431 186 V N 1.753 121.685 119.914 0.030 0.000 2.638 186 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 186 V C -1.343 174.677 176.094 -0.123 0.000 1.052 186 V CA -0.817 61.468 62.300 -0.025 0.000 0.885 186 V CB 1.934 33.678 31.823 -0.131 0.000 0.999 186 V HN 0.770 nan 8.190 nan 0.000 0.424 187 N N 4.721 123.376 118.700 -0.074 0.000 2.437 187 N HA 0.335 5.075 4.740 -0.001 0.000 0.243 187 N C -0.830 174.624 175.510 -0.093 0.000 1.041 187 N CA 0.060 53.070 53.050 -0.066 0.000 0.940 187 N CB 1.474 39.943 38.487 -0.030 0.000 1.133 187 N HN 0.688 nan 8.380 nan 0.000 0.506 188 V N 3.783 123.648 119.914 -0.082 0.000 2.370 188 V HA 0.552 4.672 4.120 -0.001 0.000 0.279 188 V C -0.682 175.455 176.094 0.071 0.000 1.029 188 V CA -0.301 61.992 62.300 -0.011 0.000 0.870 188 V CB 0.265 32.085 31.823 -0.006 0.000 0.984 188 V HN 0.551 nan 8.190 nan 0.000 0.451 189 K N 4.709 125.083 120.400 -0.043 0.000 2.443 189 K HA 0.939 5.259 4.320 -0.001 0.000 0.251 189 K C -0.233 176.104 176.600 -0.437 0.000 0.972 189 K CA -0.447 55.677 56.287 -0.272 0.000 0.833 189 K CB 2.448 34.840 32.500 -0.180 0.000 1.317 189 K HN 1.092 nan 8.250 nan 0.000 0.441 190 G N 0.807 109.108 108.800 -0.831 0.000 2.322 190 G HA2 0.129 4.088 3.960 -0.001 0.000 0.295 190 G HA3 0.129 4.088 3.960 -0.001 0.000 0.295 190 G C -1.878 172.722 174.900 -0.500 0.000 1.369 190 G CA -0.842 43.934 45.100 -0.541 0.000 0.821 190 G HN 0.423 nan 8.290 nan 0.000 0.536 191 N N -0.419 118.177 118.700 -0.173 0.000 2.417 191 N HA 0.698 5.438 4.740 -0.001 0.000 0.300 191 N C 0.096 175.574 175.510 -0.053 0.000 1.102 191 N CA -0.318 52.671 53.050 -0.101 0.000 0.886 191 N CB 2.111 40.546 38.487 -0.088 0.000 1.203 191 N HN 0.928 nan 8.380 nan 0.000 0.496 192 V N -1.515 118.307 119.914 -0.152 0.000 2.919 192 V HA 0.686 4.806 4.120 -0.001 0.000 0.316 192 V C -0.279 175.633 176.094 -0.305 0.000 1.077 192 V CA -1.028 61.090 62.300 -0.303 0.000 0.977 192 V CB 1.746 33.170 31.823 -0.665 0.000 1.039 192 V HN 0.610 nan 8.190 nan 0.000 0.441 193 K N 2.388 122.618 120.400 -0.283 0.000 2.244 193 K HA 0.725 5.045 4.320 -0.001 0.000 0.260 193 K C -1.586 174.808 176.600 -0.343 0.000 0.951 193 K CA -0.787 55.340 56.287 -0.267 0.000 0.826 193 K CB 1.886 34.285 32.500 -0.167 0.000 1.108 193 K HN 0.400 nan 8.250 nan 0.000 0.433 194 L N 3.655 124.615 121.223 -0.439 0.000 2.255 194 L HA 0.310 4.650 4.340 -0.001 0.000 0.289 194 L C -0.370 176.276 176.870 -0.373 0.000 1.046 194 L CA -0.519 53.911 54.840 -0.684 0.000 0.816 194 L CB 1.031 42.384 42.059 -1.177 0.000 1.197 194 L HN 0.657 nan 8.230 nan 0.000 0.427 195 V N 0.709 120.604 119.914 -0.032 0.000 2.962 195 V HA 1.136 5.256 4.120 -0.001 0.000 0.313 195 V C -0.085 176.174 176.094 0.275 0.000 1.099 195 V CA -0.344 62.026 62.300 0.116 0.000 0.971 195 V CB 1.678 33.519 31.823 0.029 0.000 1.028 195 V HN 0.812 nan 8.190 nan 0.000 0.430 196 G N 2.446 111.354 108.800 0.181 0.000 2.451 196 G HA2 0.574 4.534 3.960 -0.001 0.000 0.292 196 G HA3 0.574 4.534 3.960 -0.001 0.000 0.292 196 G C -2.089 172.854 174.900 0.071 0.000 1.427 196 G CA -0.859 44.310 45.100 0.116 0.000 0.792 196 G HN 0.861 nan 8.290 nan 0.000 0.498 197 Q N 0.271 120.101 119.800 0.050 0.000 2.381 197 Q HA 0.549 4.889 4.340 -0.001 0.000 0.263 197 Q C -0.086 175.951 176.000 0.062 0.000 1.030 197 Q CA -0.639 55.197 55.803 0.055 0.000 0.772 197 Q CB 2.371 31.144 28.738 0.059 0.000 1.232 197 Q HN 0.479 nan 8.270 nan 0.000 0.476 198 V N 1.626 121.573 119.914 0.056 0.000 2.686 198 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 198 V C 0.434 176.595 176.094 0.112 0.000 1.055 198 V CA -0.262 62.080 62.300 0.069 0.000 1.050 198 V CB 1.034 32.873 31.823 0.025 0.000 0.984 198 V HN 0.868 nan 8.190 nan 0.000 0.482 199 S N 2.312 118.114 115.700 0.169 0.000 2.667 199 S HA 0.978 5.448 4.470 -0.001 0.000 0.292 199 S C -0.102 174.658 174.600 0.266 0.000 1.126 199 S CA 0.153 58.465 58.200 0.186 0.000 0.881 199 S CB 1.892 65.193 63.200 0.168 0.000 1.132 199 S HN 2.384 nan 8.310 nan 0.000 0.492 200 G N 0.574 109.513 108.800 0.232 0.000 2.627 200 G HA2 0.249 4.209 3.960 -0.001 0.000 0.214 200 G HA3 0.249 4.209 3.960 -0.001 0.000 0.214 200 G C -0.537 174.524 174.900 0.268 0.000 1.331 200 G CA -0.304 44.933 45.100 0.227 0.000 0.891 200 G HN 1.725 nan 8.290 nan 0.000 0.539 201 S N -0.790 114.912 115.700 0.003 0.000 2.570 201 S HA 0.631 5.100 4.470 -0.001 0.000 0.270 201 S C -0.750 173.380 174.600 -0.784 0.000 1.149 201 S CA -0.302 57.801 58.200 -0.162 0.000 0.837 201 S CB 2.240 65.459 63.200 0.031 0.000 1.124 201 S HN 0.945 nan 8.310 nan 0.000 0.465 202 E N 0.665 120.329 120.200 -0.893 0.000 2.191 202 E HA 0.588 4.937 4.350 -0.001 0.000 0.274 202 E C -1.538 174.807 176.600 -0.425 0.000 0.948 202 E CA -0.811 55.030 56.400 -0.930 0.000 0.802 202 E CB 0.986 30.189 29.700 -0.828 0.000 1.137 202 E HN 0.618 nan 8.360 nan 0.000 0.397 203 W N 2.819 123.880 121.300 -0.397 0.000 2.799 203 W HA 0.873 5.533 4.660 -0.001 0.000 0.349 203 W C -0.204 175.922 176.519 -0.655 0.000 1.100 203 W CA -0.481 56.579 57.345 -0.476 0.000 1.174 203 W CB 0.941 30.208 29.460 -0.321 0.000 1.427 203 W HN 0.673 nan 8.180 nan 0.000 0.547 204 G N 0.259 108.586 108.800 -0.787 0.000 2.474 204 G HA2 0.469 4.429 3.960 -0.001 0.000 0.234 204 G HA3 0.469 4.429 3.960 -0.001 0.000 0.234 204 G C -1.732 172.875 174.900 -0.489 0.000 1.204 204 G CA -0.435 44.268 45.100 -0.660 0.000 0.939 204 G HN 1.036 nan 8.290 nan 0.000 0.491 205 E N -0.980 119.112 120.200 -0.180 0.000 2.347 205 E HA 0.450 4.800 4.350 -0.001 0.000 0.285 205 E C -1.550 175.127 176.600 0.130 0.000 0.925 205 E CA -0.921 55.494 56.400 0.025 0.000 0.779 205 E CB 2.295 31.997 29.700 0.003 0.000 1.233 205 E HN 0.789 nan 8.360 nan 0.000 0.414 206 I N 4.094 124.717 120.570 0.089 0.000 2.297 206 I HA 0.431 4.600 4.170 -0.001 0.000 0.291 206 I C -2.531 173.532 176.117 -0.090 0.000 1.033 206 I CA -2.282 58.974 61.300 -0.074 0.000 1.253 206 I CB 0.849 38.668 38.000 -0.301 0.000 1.396 206 I HN 0.516 nan 8.210 nan 0.000 0.476 207 P HA 0.142 nan 4.420 nan 0.000 0.276 207 P C -0.633 176.734 177.300 0.112 0.000 1.261 207 P CA -0.323 62.807 63.100 0.050 0.000 0.800 207 P CB 0.419 32.159 31.700 0.066 0.000 1.066 208 S N 0.323 116.111 115.700 0.146 0.000 2.429 208 S HA 0.137 4.607 4.470 -0.001 0.000 0.292 208 S C -0.527 174.216 174.600 0.237 0.000 1.183 208 S CA -0.378 57.947 58.200 0.209 0.000 1.088 208 S CB -0.909 62.382 63.200 0.152 0.000 1.018 208 S HN 0.427 nan 8.310 nan 0.000 0.511 209 Y N 5.986 126.397 120.300 0.185 0.000 2.369 209 Y HA 0.502 5.051 4.550 -0.001 0.000 0.337 209 Y C 0.588 176.474 175.900 -0.023 0.000 0.961 209 Y CA -0.824 57.349 58.100 0.122 0.000 1.186 209 Y CB -0.014 38.568 38.460 0.203 0.000 1.139 209 Y HN 0.880 nan 8.280 nan 0.000 0.494 210 L N 2.641 123.594 121.223 -0.450 0.000 6.453 210 L HA -0.422 3.917 4.340 -0.001 0.000 0.053 210 L C 1.355 178.047 176.870 -0.297 0.000 2.386 210 L CA 0.938 55.495 54.840 -0.472 0.000 1.514 210 L CB -1.705 39.959 42.059 -0.659 0.000 2.896 210 L HN 0.610 nan 8.230 nan 0.000 1.076 211 A N -0.602 121.966 122.820 -0.420 0.000 2.208 211 A HA 0.245 4.565 4.320 -0.001 0.000 0.209 211 A C 0.342 177.930 177.584 0.007 0.000 1.161 211 A CA 0.536 52.455 52.037 -0.197 0.000 0.782 211 A CB -0.515 18.390 19.000 -0.158 0.000 0.816 211 A HN 0.263 nan 8.150 nan 0.000 0.477 212 F N 1.148 121.122 119.950 0.039 0.000 2.412 212 F HA 0.386 4.913 4.527 -0.001 0.000 0.348 212 F C -1.910 174.011 175.800 0.201 0.000 1.102 212 F CA -3.318 54.766 58.000 0.140 0.000 1.196 212 F CB 0.343 39.481 39.000 0.229 0.000 1.144 212 F HN 0.031 nan 8.300 nan 0.000 0.541 213 P HA 0.139 nan 4.420 nan 0.000 0.281 213 P C -0.099 177.400 177.300 0.332 0.000 1.249 213 P CA -0.690 62.600 63.100 0.317 0.000 0.810 213 P CB 1.023 32.879 31.700 0.260 0.000 1.008 214 R N 1.722 122.345 120.500 0.205 0.000 2.734 214 R HA 0.078 4.418 4.340 -0.001 0.000 0.266 214 R C -0.569 175.823 176.300 0.153 0.000 1.044 214 R CA 0.706 56.889 56.100 0.139 0.000 1.128 214 R CB -0.243 30.116 30.300 0.098 0.000 1.010 214 R HN 0.505 nan 8.270 nan 0.000 0.461 215 D N 2.016 122.470 120.400 0.088 0.000 2.323 215 D HA 0.245 4.884 4.640 -0.001 0.000 0.242 215 D C -0.722 175.647 176.300 0.115 0.000 1.347 215 D CA -0.257 53.814 54.000 0.118 0.000 0.988 215 D CB 1.011 41.881 40.800 0.116 0.000 1.314 215 D HN 0.665 nan 8.370 nan 0.000 0.564 216 G N 2.380 111.240 108.800 0.100 0.000 2.406 216 G HA2 0.427 4.386 3.960 -0.001 0.000 0.251 216 G HA3 0.427 4.386 3.960 -0.001 0.000 0.251 216 G C -0.479 174.511 174.900 0.150 0.000 1.271 216 G CA -0.088 45.052 45.100 0.066 0.000 0.859 216 G HN 0.466 nan 8.290 nan 0.000 0.540 217 Y N -0.668 119.690 120.300 0.097 0.000 2.576 217 Y HA 0.821 5.370 4.550 -0.001 0.000 0.346 217 Y C -0.482 175.516 175.900 0.163 0.000 1.018 217 Y CA -1.679 56.500 58.100 0.132 0.000 1.050 217 Y CB 2.210 40.764 38.460 0.155 0.000 1.280 217 Y HN 0.475 nan 8.280 nan 0.000 0.474 218 K N 3.476 124.108 120.400 0.387 0.000 2.652 218 K HA 0.394 4.714 4.320 -0.001 0.000 0.249 218 K C -2.213 174.617 176.600 0.382 0.000 0.986 218 K CA -0.656 55.815 56.287 0.306 0.000 0.867 218 K CB 1.087 33.687 32.500 0.165 0.000 1.201 218 K HN 0.711 nan 8.250 nan 0.000 0.450 219 F N 1.579 121.749 119.950 0.366 0.000 2.469 219 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 219 F C -0.105 175.844 175.800 0.249 0.000 1.103 219 F CA -0.830 57.322 58.000 0.254 0.000 0.979 219 F CB 1.379 40.498 39.000 0.198 0.000 1.137 219 F HN 0.317 nan 8.300 nan 0.000 0.463 220 S N 3.928 119.860 115.700 0.387 0.000 2.652 220 S HA 0.375 4.844 4.470 -0.001 0.000 0.270 220 S C 0.590 175.470 174.600 0.467 0.000 1.243 220 S CA -0.704 57.691 58.200 0.325 0.000 0.999 220 S CB 1.411 64.747 63.200 0.227 0.000 0.973 220 S HN 0.743 nan 8.310 nan 0.000 0.544 221 L N 2.090 123.541 121.223 0.380 0.000 2.131 221 L HA 0.047 4.386 4.340 -0.001 0.000 0.206 221 L C 2.882 179.865 176.870 0.187 0.000 1.087 221 L CA 2.102 57.113 54.840 0.286 0.000 0.767 221 L CB -1.787 40.367 42.059 0.159 0.000 0.917 221 L HN 1.027 nan 8.230 nan 0.000 0.441 222 S N -1.878 113.925 115.700 0.173 0.000 2.537 222 S HA -0.161 4.308 4.470 -0.001 0.000 0.240 222 S C 1.490 176.160 174.600 0.116 0.000 0.981 222 S CA 1.210 59.484 58.200 0.123 0.000 0.948 222 S CB -0.390 62.876 63.200 0.110 0.000 0.759 222 S HN 0.403 nan 8.310 nan 0.000 0.531 223 D N 1.292 121.782 120.400 0.151 0.000 2.346 223 D HA 0.050 4.689 4.640 -0.001 0.000 0.206 223 D C 1.783 178.135 176.300 0.086 0.000 1.001 223 D CA 1.200 55.274 54.000 0.124 0.000 0.871 223 D CB 0.127 41.023 40.800 0.159 0.000 0.943 223 D HN 0.664 nan 8.370 nan 0.000 0.518 224 T N -2.584 112.020 114.554 0.083 0.000 3.144 224 T HA 0.108 4.457 4.350 -0.001 0.000 0.249 224 T C 1.215 175.924 174.700 0.014 0.000 1.089 224 T CA 0.032 62.149 62.100 0.029 0.000 0.989 224 T CB 0.614 69.490 68.868 0.015 0.000 0.992 224 T HN -0.017 nan 8.240 nan 0.000 0.540 225 V N 0.547 120.476 119.914 0.025 0.000 3.165 225 V HA 0.333 4.452 4.120 -0.001 0.000 0.231 225 V C -1.148 174.953 176.094 0.012 0.000 1.365 225 V CA 0.837 63.144 62.300 0.012 0.000 1.286 225 V CB 0.352 32.184 31.823 0.016 0.000 1.081 225 V HN 0.957 nan 8.190 nan 0.000 0.477 226 N N -0.696 118.018 118.700 0.023 0.000 4.290 226 N HA -0.110 4.630 4.740 -0.001 0.000 0.337 226 N C 0.233 175.758 175.510 0.024 0.000 2.207 226 N CA 0.917 53.981 53.050 0.022 0.000 2.757 226 N CB -0.269 38.226 38.487 0.013 0.000 0.361 226 N HN 0.466 nan 8.380 nan 0.000 0.560 227 K N 1.515 121.931 120.400 0.027 0.000 2.189 227 K HA -0.260 4.060 4.320 -0.001 0.000 0.207 227 K C 2.383 178.996 176.600 0.023 0.000 1.046 227 K CA 3.139 59.443 56.287 0.028 0.000 0.928 227 K CB -1.226 31.290 32.500 0.026 0.000 0.720 227 K HN 1.160 nan 8.250 nan 0.000 0.458 228 S N 0.764 116.475 115.700 0.017 0.000 2.371 228 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 228 S C 1.639 176.247 174.600 0.013 0.000 1.029 228 S CA 1.120 59.328 58.200 0.013 0.000 0.978 228 S CB -0.093 63.112 63.200 0.009 0.000 0.833 228 S HN 0.595 nan 8.310 nan 0.000 0.466 229 D N 1.174 121.582 120.400 0.013 0.000 2.350 229 D HA 0.165 4.804 4.640 -0.001 0.000 0.216 229 D C 0.110 176.421 176.300 0.019 0.000 0.968 229 D CA 0.273 54.280 54.000 0.012 0.000 0.894 229 D CB -0.347 40.459 40.800 0.009 0.000 0.909 229 D HN 0.286 nan 8.370 nan 0.000 0.520 230 L N 1.303 122.541 121.223 0.025 0.000 2.436 230 L HA 0.126 4.466 4.340 -0.001 0.000 0.265 230 L C 0.725 177.612 176.870 0.029 0.000 1.168 230 L CA -0.094 54.765 54.840 0.031 0.000 0.815 230 L CB 0.411 42.492 42.059 0.038 0.000 1.109 230 L HN -0.193 nan 8.230 nan 0.000 0.462 231 N N -0.041 118.678 118.700 0.032 0.000 2.493 231 N HA 0.072 4.812 4.740 -0.001 0.000 0.275 231 N C -0.600 174.928 175.510 0.031 0.000 1.186 231 N CA -0.474 52.594 53.050 0.030 0.000 0.978 231 N CB 0.796 39.303 38.487 0.033 0.000 1.184 231 N HN 0.336 nan 8.380 nan 0.000 0.487 232 E N 1.285 121.501 120.200 0.027 0.000 2.168 232 E HA 0.044 4.393 4.350 -0.001 0.000 0.254 232 E C -0.051 176.567 176.600 0.029 0.000 1.228 232 E CA 0.120 56.535 56.400 0.026 0.000 0.956 232 E CB -0.724 28.989 29.700 0.022 0.000 1.031 232 E HN 0.760 nan 8.360 nan 0.000 0.441 233 D N 1.209 121.628 120.400 0.033 0.000 4.429 233 D HA -0.105 4.535 4.640 -0.001 0.000 0.098 233 D C 0.971 177.297 176.300 0.044 0.000 0.397 233 D CA 0.900 54.921 54.000 0.036 0.000 0.576 233 D CB -1.308 39.513 40.800 0.035 0.000 1.638 233 D HN 0.983 nan 8.370 nan 0.000 0.036 234 G N -0.038 108.791 108.800 0.048 0.000 2.232 234 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.226 234 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.226 234 G C 0.451 175.392 174.900 0.067 0.000 0.996 234 G CA 1.027 46.162 45.100 0.058 0.000 0.626 234 G HN 1.311 nan 8.290 nan 0.000 0.509 235 T N -0.034 114.558 114.554 0.063 0.000 2.904 235 T HA 0.701 5.051 4.350 -0.001 0.000 0.290 235 T C 0.523 175.257 174.700 0.057 0.000 1.018 235 T CA -0.486 61.655 62.100 0.069 0.000 1.075 235 T CB 2.108 71.017 68.868 0.070 0.000 0.986 235 T HN 0.441 nan 8.240 nan 0.000 0.523 236 I N 2.382 122.986 120.570 0.055 0.000 2.440 236 I HA 0.245 4.414 4.170 -0.001 0.000 0.294 236 I C 0.434 176.573 176.117 0.035 0.000 0.995 236 I CA -0.952 60.372 61.300 0.040 0.000 1.306 236 I CB 0.864 38.884 38.000 0.033 0.000 1.407 236 I HN 0.593 nan 8.210 nan 0.000 0.501 237 N N 6.743 125.460 118.700 0.027 0.000 2.458 237 N HA 0.427 5.167 4.740 -0.001 0.000 0.270 237 N C -0.643 174.879 175.510 0.020 0.000 1.102 237 N CA -0.171 52.895 53.050 0.026 0.000 0.967 237 N CB 1.056 39.554 38.487 0.019 0.000 1.078 237 N HN 0.446 nan 8.380 nan 0.000 0.471 238 I N -0.514 120.075 120.570 0.031 0.000 2.797 238 I HA 0.630 4.800 4.170 -0.001 0.000 0.307 238 I C -0.459 175.671 176.117 0.022 0.000 1.033 238 I CA -1.065 60.250 61.300 0.026 0.000 1.071 238 I CB 2.259 40.283 38.000 0.041 0.000 1.255 238 I HN 0.325 nan 8.210 nan 0.000 0.445 239 N N 2.316 121.008 118.700 -0.013 0.000 2.324 239 N HA 0.593 5.333 4.740 -0.001 0.000 0.285 239 N C -1.173 174.277 175.510 -0.100 0.000 1.076 239 N CA -0.475 52.537 53.050 -0.063 0.000 0.864 239 N CB 2.205 40.648 38.487 -0.073 0.000 1.632 239 N HN 1.000 nan 8.380 nan 0.000 0.478 240 G N 0.635 109.324 108.800 -0.186 0.000 2.685 240 G HA2 0.604 4.563 3.960 -0.001 0.000 0.298 240 G HA3 0.604 4.563 3.960 -0.001 0.000 0.298 240 G C -0.912 173.859 174.900 -0.215 0.000 1.277 240 G CA -0.643 44.346 45.100 -0.184 0.000 0.986 240 G HN 0.487 nan 8.290 nan 0.000 0.487 241 K N -0.689 119.635 120.400 -0.127 0.000 2.267 241 K HA 0.766 5.086 4.320 -0.001 0.000 0.246 241 K C -0.390 176.138 176.600 -0.120 0.000 0.954 241 K CA -0.656 55.560 56.287 -0.118 0.000 0.824 241 K CB 2.354 34.848 32.500 -0.011 0.000 1.167 241 K HN 0.813 nan 8.250 nan 0.000 0.431 242 G N 0.738 109.438 108.800 -0.166 0.000 2.684 242 G HA2 0.458 4.418 3.960 -0.001 0.000 0.290 242 G HA3 0.458 4.418 3.960 -0.001 0.000 0.290 242 G C -1.509 173.386 174.900 -0.008 0.000 1.425 242 G CA -0.677 44.379 45.100 -0.074 0.000 0.822 242 G HN 0.638 nan 8.290 nan 0.000 0.482 243 N N -1.828 116.956 118.700 0.140 0.000 2.509 243 N HA 0.801 5.541 4.740 -0.001 0.000 0.280 243 N C -1.078 174.589 175.510 0.262 0.000 1.306 243 N CA -1.028 52.075 53.050 0.088 0.000 0.782 243 N CB 1.729 40.197 38.487 -0.031 0.000 1.493 243 N HN 0.894 nan 8.380 nan 0.000 0.498 244 Y N -3.782 116.590 120.300 0.119 0.000 2.597 244 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 244 Y C -1.193 174.769 175.900 0.103 0.000 1.097 244 Y CA -1.150 57.038 58.100 0.146 0.000 1.037 244 Y CB 1.592 40.217 38.460 0.275 0.000 1.305 244 Y HN 0.656 nan 8.280 nan 0.000 0.463 245 S N 1.407 117.244 115.700 0.228 0.000 2.649 245 S HA 0.846 5.316 4.470 -0.001 0.000 0.274 245 S C -1.538 173.164 174.600 0.170 0.000 1.176 245 S CA 0.062 58.334 58.200 0.121 0.000 0.988 245 S CB 0.547 63.763 63.200 0.027 0.000 1.071 245 S HN 1.412 nan 8.310 nan 0.000 0.478 246 A N 2.930 125.851 122.820 0.169 0.000 2.374 246 A HA 0.883 5.202 4.320 -0.001 0.000 0.317 246 A C -0.414 177.197 177.584 0.046 0.000 1.094 246 A CA -0.665 51.442 52.037 0.116 0.000 0.765 246 A CB 1.714 20.799 19.000 0.142 0.000 1.268 246 A HN 1.669 nan 8.150 nan 0.000 0.438 247 V N 1.080 121.018 119.914 0.039 0.000 2.444 247 V HA 0.851 4.970 4.120 -0.001 0.000 0.294 247 V C -0.647 175.470 176.094 0.039 0.000 1.022 247 V CA -0.505 61.807 62.300 0.019 0.000 0.850 247 V CB 0.722 32.560 31.823 0.026 0.000 0.992 247 V HN 0.876 nan 8.190 nan 0.000 0.426 248 M N 4.697 124.309 119.600 0.020 0.000 2.572 248 M HA 0.635 5.115 4.480 -0.001 0.000 0.299 248 M C 0.491 176.882 176.300 0.152 0.000 1.205 248 M CA -0.430 54.932 55.300 0.103 0.000 0.876 248 M CB 2.401 35.102 32.600 0.168 0.000 1.728 248 M HN 0.838 nan 8.290 nan 0.000 0.458 249 G N 0.787 109.717 108.800 0.218 0.000 2.398 249 G HA2 0.246 4.206 3.960 -0.001 0.000 0.246 249 G HA3 0.246 4.206 3.960 -0.001 0.000 0.246 249 G C -0.824 174.248 174.900 0.287 0.000 1.289 249 G CA 0.156 45.387 45.100 0.219 0.000 0.869 249 G HN 0.860 nan 8.290 nan 0.000 0.543 250 D N -0.157 120.370 120.400 0.212 0.000 3.107 250 D HA 0.221 4.860 4.640 -0.001 0.000 0.197 250 D C 0.276 176.646 176.300 0.116 0.000 1.221 250 D CA -0.461 53.695 54.000 0.261 0.000 1.209 250 D CB 0.661 41.627 40.800 0.277 0.000 1.096 250 D HN 0.395 nan 8.370 nan 0.000 0.456 251 E N 0.096 120.320 120.200 0.040 0.000 2.277 251 E HA 0.339 4.688 4.350 -0.001 0.000 0.274 251 E C -0.826 175.704 176.600 -0.117 0.000 1.022 251 E CA -0.693 55.703 56.400 -0.008 0.000 0.853 251 E CB 1.963 31.649 29.700 -0.023 0.000 1.086 251 E HN 0.248 nan 8.360 nan 0.000 0.397 252 L N 3.986 125.135 121.223 -0.123 0.000 2.281 252 L HA 0.219 4.558 4.340 -0.001 0.000 0.285 252 L C -0.922 175.751 176.870 -0.329 0.000 1.074 252 L CA -0.107 54.541 54.840 -0.319 0.000 0.817 252 L CB 0.337 42.076 42.059 -0.533 0.000 1.168 252 L HN 0.375 nan 8.230 nan 0.000 0.434 253 I N 5.811 126.069 120.570 -0.520 0.000 2.493 253 I HA 0.437 4.606 4.170 -0.001 0.000 0.298 253 I C -0.423 175.386 176.117 -0.513 0.000 0.998 253 I CA -0.680 60.275 61.300 -0.576 0.000 1.137 253 I CB 1.845 39.240 38.000 -1.008 0.000 1.310 253 I HN 0.205 nan 8.210 nan 0.000 0.445 254 V N 5.801 125.564 119.914 -0.250 0.000 2.531 254 V HA 0.393 4.512 4.120 -0.001 0.000 0.301 254 V C -0.096 176.011 176.094 0.023 0.000 1.034 254 V CA -0.849 61.383 62.300 -0.113 0.000 0.865 254 V CB 2.299 34.091 31.823 -0.051 0.000 0.995 254 V HN 0.606 nan 8.190 nan 0.000 0.424 255 K N 3.137 123.572 120.400 0.058 0.000 2.339 255 K HA 0.674 4.994 4.320 -0.001 0.000 0.264 255 K C -1.133 175.535 176.600 0.113 0.000 0.986 255 K CA -0.435 55.924 56.287 0.120 0.000 0.866 255 K CB 2.052 34.660 32.500 0.179 0.000 1.103 255 K HN 0.529 nan 8.250 nan 0.000 0.441 256 V N 4.298 124.295 119.914 0.138 0.000 2.448 256 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 256 V C -1.110 175.041 176.094 0.094 0.000 1.025 256 V CA -0.737 61.628 62.300 0.108 0.000 0.859 256 V CB 1.500 33.381 31.823 0.097 0.000 0.988 256 V HN 0.803 nan 8.190 nan 0.000 0.431 257 R N 5.156 125.698 120.500 0.070 0.000 2.494 257 R HA 0.464 4.803 4.340 -0.001 0.000 0.305 257 R C -0.717 175.611 176.300 0.047 0.000 0.959 257 R CA -0.618 55.516 56.100 0.055 0.000 0.864 257 R CB 1.313 31.642 30.300 0.049 0.000 1.159 257 R HN 0.870 nan 8.270 nan 0.000 0.446 258 N N 5.634 124.358 118.700 0.041 0.000 2.408 258 N HA 0.081 4.821 4.740 -0.001 0.000 0.257 258 N C 0.537 176.064 175.510 0.027 0.000 1.064 258 N CA -0.144 52.926 53.050 0.033 0.000 0.952 258 N CB 1.006 39.513 38.487 0.032 0.000 1.093 258 N HN 0.734 nan 8.380 nan 0.000 0.490 259 L N 3.003 124.241 121.223 0.025 0.000 2.492 259 L HA 0.026 4.366 4.340 -0.001 0.000 0.223 259 L C 1.344 178.225 176.870 0.017 0.000 1.132 259 L CA 0.430 55.283 54.840 0.021 0.000 0.850 259 L CB -0.255 41.816 42.059 0.021 0.000 0.966 259 L HN 0.560 nan 8.230 nan 0.000 0.454 260 N N -0.586 118.124 118.700 0.016 0.000 2.171 260 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 260 N C 1.643 177.161 175.510 0.013 0.000 1.021 260 N CA 1.395 54.453 53.050 0.014 0.000 0.854 260 N CB 0.087 38.582 38.487 0.013 0.000 0.994 260 N HN 0.041 nan 8.380 nan 0.000 0.426 261 T N -0.558 114.005 114.554 0.016 0.000 3.014 261 T HA 0.120 4.470 4.350 -0.001 0.000 0.250 261 T C 0.063 174.773 174.700 0.015 0.000 1.060 261 T CA -0.040 62.068 62.100 0.015 0.000 1.040 261 T CB -0.094 68.784 68.868 0.016 0.000 0.971 261 T HN 0.261 nan 8.240 nan 0.000 0.497 262 N N 1.560 120.271 118.700 0.018 0.000 2.713 262 N HA -0.181 4.559 4.740 -0.001 0.000 0.251 262 N C -0.287 175.235 175.510 0.019 0.000 1.117 262 N CA 0.458 53.519 53.050 0.018 0.000 0.770 262 N CB -1.209 37.286 38.487 0.014 0.000 1.137 262 N HN 0.366 nan 8.380 nan 0.000 0.566 263 N N 0.108 118.821 118.700 0.021 0.000 2.530 263 N HA 0.394 5.134 4.740 -0.001 0.000 0.273 263 N C -0.968 174.560 175.510 0.029 0.000 1.173 263 N CA -0.194 52.869 53.050 0.021 0.000 0.967 263 N CB 0.832 39.331 38.487 0.020 0.000 1.109 263 N HN 0.005 nan 8.380 nan 0.000 0.453 264 V N 3.183 123.114 119.914 0.027 0.000 2.495 264 V HA 0.392 4.511 4.120 -0.001 0.000 0.298 264 V C -0.394 175.717 176.094 0.027 0.000 1.031 264 V CA -0.803 61.520 62.300 0.038 0.000 0.871 264 V CB 1.519 33.364 31.823 0.038 0.000 0.988 264 V HN 0.619 nan 8.190 nan 0.000 0.432 265 Q N 2.580 122.408 119.800 0.046 0.000 2.342 265 Q HA 0.516 4.856 4.340 -0.001 0.000 0.267 265 Q C -0.730 175.251 176.000 -0.031 0.000 1.038 265 Q CA -0.466 55.330 55.803 -0.011 0.000 0.832 265 Q CB 3.079 31.844 28.738 0.045 0.000 1.323 265 Q HN 0.837 nan 8.270 nan 0.000 0.448 266 E N 1.805 121.881 120.200 -0.207 0.000 2.179 266 E HA 0.459 4.808 4.350 -0.001 0.000 0.275 266 E C -1.386 174.951 176.600 -0.439 0.000 0.945 266 E CA -0.294 56.002 56.400 -0.173 0.000 0.792 266 E CB 0.906 30.534 29.700 -0.120 0.000 1.125 266 E HN 0.410 nan 8.360 nan 0.000 0.397 267 Y N 1.188 121.452 120.300 -0.059 0.000 2.545 267 Y HA 0.426 4.975 4.550 -0.000 0.000 0.348 267 Y C -0.549 175.293 175.900 -0.098 0.000 1.002 267 Y CA -1.074 56.990 58.100 -0.060 0.000 1.039 267 Y CB 1.914 40.347 38.460 -0.045 0.000 1.271 267 Y HN 0.190 nan 8.280 nan 0.000 0.467 268 V N 4.331 124.292 119.914 0.080 0.000 2.398 268 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 268 V C -0.410 175.712 176.094 0.047 0.000 1.026 268 V CA -0.761 61.544 62.300 0.009 0.000 0.868 268 V CB 1.205 33.028 31.823 0.000 0.000 0.982 268 V HN 0.455 nan 8.190 nan 0.000 0.443 269 I N 7.713 128.290 120.570 0.012 0.000 2.322 269 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 269 I C -2.063 174.168 176.117 0.190 0.000 1.060 269 I CA -2.967 58.375 61.300 0.069 0.000 1.309 269 I CB 0.675 38.675 38.000 -0.001 0.000 1.415 269 I HN 0.388 nan 8.210 nan 0.000 0.492 270 P HA 0.152 nan 4.420 nan 0.000 0.274 270 P C -0.092 177.267 177.300 0.099 0.000 1.231 270 P CA -0.344 62.825 63.100 0.116 0.000 0.790 270 P CB 0.738 32.470 31.700 0.053 0.000 0.951 271 V N 2.067 121.945 119.914 -0.059 0.000 2.763 271 V HA 0.001 4.121 4.120 -0.001 0.000 0.306 271 V C 1.083 177.091 176.094 -0.144 0.000 1.059 271 V CA 0.483 62.617 62.300 -0.276 0.000 1.138 271 V CB 0.039 31.708 31.823 -0.256 0.000 0.940 271 V HN 0.638 nan 8.190 nan 0.000 0.489 281 N N 1.495 120.177 118.700 -0.030 0.000 2.401 281 N HA 0.469 5.209 4.740 -0.001 0.000 0.264 281 N C -1.049 174.425 175.510 -0.060 0.000 1.238 281 N CA 0.075 53.101 53.050 -0.041 0.000 0.889 281 N CB 0.663 39.129 38.487 -0.034 0.000 1.196 281 N HN 0.487 nan 8.380 nan 0.000 0.511 282 I N 0.818 121.357 120.570 -0.052 0.000 2.354 282 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 282 I C -0.335 175.747 176.117 -0.059 0.000 0.989 282 I CA -0.845 60.424 61.300 -0.052 0.000 1.188 282 I CB 1.960 39.945 38.000 -0.025 0.000 1.342 282 I HN -0.325 nan 8.210 nan 0.000 0.457 283 V N 6.235 126.112 119.914 -0.061 0.000 2.357 283 V HA 0.336 4.455 4.120 -0.001 0.000 0.284 283 V C -0.046 176.025 176.094 -0.039 0.000 1.018 283 V CA -0.717 61.536 62.300 -0.078 0.000 0.841 283 V CB 1.443 33.248 31.823 -0.029 0.000 0.991 283 V HN 0.567 nan 8.190 nan 0.000 0.437 284 K N 4.661 124.990 120.400 -0.120 0.000 2.159 284 K HA 0.552 4.872 4.320 -0.001 0.000 0.266 284 K C -1.401 175.099 176.600 -0.167 0.000 0.975 284 K CA -0.269 56.002 56.287 -0.026 0.000 0.865 284 K CB 0.905 33.398 32.500 -0.013 0.000 1.087 284 K HN 0.476 nan 8.250 nan 0.000 0.446 285 Y N 1.675 122.000 120.300 0.042 0.000 2.496 285 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 285 Y C 0.738 176.648 175.900 0.016 0.000 1.140 285 Y CA -0.800 57.319 58.100 0.031 0.000 1.166 285 Y CB 1.426 39.907 38.460 0.034 0.000 1.249 285 Y HN 0.375 nan 8.280 nan 0.000 0.479 286 R N 0.519 121.110 120.500 0.152 0.000 2.643 286 R HA 0.180 4.520 4.340 -0.001 0.000 0.270 286 R C -0.314 176.036 176.300 0.084 0.000 1.061 286 R CA -0.183 55.967 56.100 0.084 0.000 1.107 286 R CB 0.709 31.043 30.300 0.056 0.000 0.999 286 R HN 0.494 nan 8.270 nan 0.000 0.460 287 S N 2.267 117.994 115.700 0.044 0.000 2.452 287 S HA 0.294 4.764 4.470 -0.001 0.000 0.284 287 S C -0.580 174.023 174.600 0.005 0.000 1.171 287 S CA -0.693 57.521 58.200 0.022 0.000 1.064 287 S CB 0.317 63.523 63.200 0.009 0.000 0.967 287 S HN 0.223 nan 8.310 nan 0.000 0.484 288 L N 3.386 124.602 121.223 -0.011 0.000 2.365 288 L HA 0.625 4.964 4.340 -0.001 0.000 0.267 288 L C 0.287 177.125 176.870 -0.054 0.000 1.033 288 L CA -0.079 54.743 54.840 -0.029 0.000 0.802 288 L CB 1.838 43.870 42.059 -0.045 0.000 1.267 288 L HN 0.597 nan 8.230 nan 0.000 0.457 289 S N 1.807 117.471 115.700 -0.059 0.000 2.498 289 S HA 0.812 5.281 4.470 -0.001 0.000 0.317 289 S C -0.824 173.705 174.600 -0.119 0.000 1.090 289 S CA -0.561 57.594 58.200 -0.076 0.000 1.089 289 S CB 0.203 63.378 63.200 -0.043 0.000 0.997 289 S HN 0.409 nan 8.310 nan 0.000 0.470 290 I N 1.487 121.938 120.570 -0.198 0.000 2.686 290 I HA 0.619 4.789 4.170 -0.001 0.000 0.295 290 I C -0.947 175.033 176.117 -0.228 0.000 1.114 290 I CA -1.127 59.965 61.300 -0.347 0.000 1.038 290 I CB 2.073 39.531 38.000 -0.904 0.000 1.238 290 I HN 0.295 nan 8.210 nan 0.000 0.420 291 K N 4.154 124.500 120.400 -0.090 0.000 2.227 291 K HA 0.667 4.987 4.320 -0.001 0.000 0.280 291 K C -0.023 176.626 176.600 0.083 0.000 1.041 291 K CA -0.526 55.772 56.287 0.018 0.000 0.905 291 K CB 1.950 34.493 32.500 0.072 0.000 1.068 291 K HN 0.811 nan 8.250 nan 0.000 0.470 292 A N 4.624 127.472 122.820 0.047 0.000 2.346 292 A HA 0.287 4.607 4.320 -0.001 0.000 0.252 292 A C -2.145 175.494 177.584 0.091 0.000 1.089 292 A CA -1.237 50.849 52.037 0.080 0.000 0.797 292 A CB -0.460 18.566 19.000 0.042 0.000 1.047 292 A HN 0.439 nan 8.150 nan 0.000 0.494 293 P HA 0.261 nan 4.420 nan 0.000 0.264 293 P C 0.824 178.151 177.300 0.044 0.000 1.193 293 P CA 1.596 64.733 63.100 0.062 0.000 0.763 293 P CB 0.641 32.372 31.700 0.052 0.000 0.810 294 G N 1.967 110.789 108.800 0.036 0.000 2.231 294 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.206 294 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.206 294 G C 0.039 174.954 174.900 0.025 0.000 0.996 294 G CA -0.315 44.802 45.100 0.027 0.000 0.645 294 G HN 0.447 nan 8.290 nan 0.000 0.498 295 I N 0.000 120.589 120.570 0.031 0.000 2.984 295 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 295 I CA 0.000 61.316 61.300 0.027 0.000 1.566 295 I CB 0.000 38.016 38.000 0.027 0.000 1.214 295 I HN 0.000 nan 8.210 nan 0.000 0.494