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 3cue_1_V DATA FIRST_RESID 8 DATA SEQUENCE RSLKAMGEEI WKNKTEKINT ELFTLTYGSI VAQLCQDYER DFNKVNDHLY DATA SEQUENCE SMGYNIGCRL IEDFLARTAL PRCENLVKTS EVLSKCAFKI FLNITPNITN DATA SEQUENCE WSHNKDTFSL ILDENPLADF VELPMDAMKS LWYSNILCGV LKGSLEMVQL DATA SEQUENCE DCDVWFVSDI LRGDSQTEIK VKLNRILKDE IPIGED 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.310 176.300 0.017 0.000 0.893 8 R CA 0.000 56.108 56.100 0.014 0.000 0.921 8 R CB 0.000 30.310 30.300 0.016 0.000 0.687 9 S N -0.200 115.508 115.700 0.015 0.000 2.348 9 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 9 S C 1.566 176.181 174.600 0.025 0.000 1.033 9 S CA 1.484 59.694 58.200 0.016 0.000 0.974 9 S CB -0.217 62.989 63.200 0.010 0.000 0.868 9 S HN 0.399 nan 8.310 nan 0.000 0.459 10 L N 1.478 122.719 121.223 0.030 0.000 2.079 10 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 10 L C 2.555 179.461 176.870 0.060 0.000 1.081 10 L CA 1.523 56.391 54.840 0.046 0.000 0.752 10 L CB -0.485 41.605 42.059 0.051 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 K N 0.857 121.288 120.400 0.052 0.000 2.103 11 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 11 K C 2.010 178.646 176.600 0.060 0.000 1.048 11 K CA 1.677 57.998 56.287 0.058 0.000 0.930 11 K CB -0.390 32.137 32.500 0.045 0.000 0.716 11 K HN 0.215 nan 8.250 nan 0.000 0.444 12 A N 0.721 123.569 122.820 0.047 0.000 1.933 12 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 12 A C 2.254 179.871 177.584 0.055 0.000 1.175 12 A CA 1.801 53.864 52.037 0.044 0.000 0.628 12 A CB -0.607 18.412 19.000 0.030 0.000 0.814 12 A HN 0.573 nan 8.150 nan 0.000 0.444 13 M N -0.033 119.602 119.600 0.058 0.000 2.149 13 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 13 M C 1.966 178.321 176.300 0.092 0.000 1.064 13 M CA 1.921 57.259 55.300 0.063 0.000 1.102 13 M CB -0.421 32.212 32.600 0.055 0.000 1.369 13 M HN 0.354 nan 8.290 nan 0.000 0.408 14 G N -0.141 108.729 108.800 0.117 0.000 2.446 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 14 G C 1.201 176.206 174.900 0.175 0.000 1.168 14 G CA 1.225 46.420 45.100 0.158 0.000 0.771 14 G HN 0.579 nan 8.290 nan 0.000 0.551 15 E N -0.056 120.226 120.200 0.137 0.000 2.046 15 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 15 E C 2.453 179.140 176.600 0.145 0.000 0.982 15 E CA 0.767 57.247 56.400 0.133 0.000 0.800 15 E CB -0.087 29.650 29.700 0.062 0.000 0.756 15 E HN 0.229 nan 8.360 nan 0.000 0.449 16 E N 0.659 120.919 120.200 0.100 0.000 2.085 16 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 16 E C 1.974 178.629 176.600 0.092 0.000 0.994 16 E CA 0.715 57.163 56.400 0.080 0.000 0.801 16 E CB -0.032 29.698 29.700 0.050 0.000 0.743 16 E HN 0.193 nan 8.360 nan 0.000 0.453 17 I N 0.571 121.195 120.570 0.091 0.000 2.264 17 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 17 I C 2.259 178.410 176.117 0.058 0.000 1.111 17 I CA 0.792 62.123 61.300 0.051 0.000 1.382 17 I CB -1.165 36.853 38.000 0.031 0.000 1.060 17 I HN 0.375 nan 8.210 nan 0.000 0.418 18 W N 2.961 124.244 121.300 -0.028 0.000 2.342 18 W HA -0.195 4.464 4.660 -0.000 0.000 0.297 18 W C 0.822 177.317 176.519 -0.039 0.000 1.213 18 W CA 0.985 58.306 57.345 -0.040 0.000 1.251 18 W CB -0.151 29.294 29.460 -0.025 0.000 1.136 18 W HN 0.095 nan 8.180 nan 0.000 0.526 19 K N 2.117 122.689 120.400 0.287 0.000 2.187 19 K HA 0.022 4.342 4.320 -0.000 0.000 0.242 19 K C 0.497 177.129 176.600 0.054 0.000 1.179 19 K CA -0.170 56.227 56.287 0.183 0.000 1.097 19 K CB -0.341 32.249 32.500 0.150 0.000 1.634 19 K HN 0.194 nan 8.250 nan 0.000 0.335 20 N N 0.729 119.420 118.700 -0.015 0.000 3.121 20 N HA 0.169 4.909 4.740 -0.000 0.000 0.324 20 N C 0.090 175.570 175.510 -0.051 0.000 1.372 20 N CA -0.562 52.458 53.050 -0.050 0.000 0.671 20 N CB 0.465 38.891 38.487 -0.102 0.000 1.310 20 N HN -0.040 nan 8.380 nan 0.000 0.494 21 K N -0.345 120.013 120.400 -0.071 0.000 3.012 21 K HA 0.232 4.552 4.320 -0.000 0.000 0.207 21 K C -1.214 175.342 176.600 -0.073 0.000 1.130 21 K CA -0.079 56.173 56.287 -0.058 0.000 1.021 21 K CB -0.002 32.474 32.500 -0.041 0.000 0.736 21 K HN 0.608 nan 8.250 nan 0.000 0.448 22 T N 1.505 115.995 114.554 -0.108 0.000 3.233 22 T HA 0.144 4.494 4.350 -0.000 0.000 0.324 22 T C -0.585 174.011 174.700 -0.174 0.000 0.992 22 T CA -0.425 61.602 62.100 -0.123 0.000 1.414 22 T CB 0.605 69.397 68.868 -0.127 0.000 0.935 22 T HN 0.223 nan 8.240 nan 0.000 0.544 23 E N 2.014 122.136 120.200 -0.128 0.000 2.651 23 E HA -0.014 4.336 4.350 -0.000 0.000 0.272 23 E C 0.457 176.951 176.600 -0.177 0.000 1.382 23 E CA 0.229 56.555 56.400 -0.122 0.000 1.231 23 E CB 0.438 30.104 29.700 -0.055 0.000 0.989 23 E HN 0.559 nan 8.360 nan 0.000 0.504 24 K N -0.295 120.039 120.400 -0.109 0.000 2.295 24 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 24 K C -0.616 175.970 176.600 -0.023 0.000 0.991 24 K CA -0.738 55.487 56.287 -0.103 0.000 0.845 24 K CB 1.435 33.946 32.500 0.017 0.000 1.197 24 K HN 0.360 nan 8.250 nan 0.000 0.441 25 I N 0.536 121.095 120.570 -0.018 0.000 2.934 25 I HA 0.211 4.381 4.170 -0.000 0.000 0.306 25 I C -0.509 175.640 176.117 0.054 0.000 1.110 25 I CA -1.407 59.904 61.300 0.019 0.000 1.019 25 I CB 2.146 40.154 38.000 0.013 0.000 1.227 25 I HN 0.593 nan 8.210 nan 0.000 0.434 26 N N 2.129 120.873 118.700 0.074 0.000 2.483 26 N HA 0.043 4.783 4.740 -0.000 0.000 0.264 26 N C 0.842 176.427 175.510 0.126 0.000 1.197 26 N CA 0.258 53.364 53.050 0.094 0.000 0.927 26 N CB 1.341 39.879 38.487 0.084 0.000 1.065 26 N HN 0.605 nan 8.380 nan 0.000 0.461 27 T N 1.607 116.244 114.554 0.139 0.000 2.759 27 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 27 T C 1.453 176.298 174.700 0.242 0.000 1.042 27 T CA 0.974 63.190 62.100 0.194 0.000 1.140 27 T CB 0.144 69.119 68.868 0.179 0.000 0.864 27 T HN 0.490 nan 8.240 nan 0.000 0.455 28 E N 0.936 121.243 120.200 0.179 0.000 2.085 28 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 28 E C 2.231 178.911 176.600 0.133 0.000 0.994 28 E CA 0.706 57.193 56.400 0.146 0.000 0.801 28 E CB -0.446 29.309 29.700 0.093 0.000 0.743 28 E HN 0.434 nan 8.360 nan 0.000 0.453 29 L N 0.119 121.425 121.223 0.139 0.000 2.017 29 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 29 L C 2.484 179.460 176.870 0.176 0.000 1.073 29 L CA 1.217 56.133 54.840 0.126 0.000 0.745 29 L CB -0.240 41.888 42.059 0.115 0.000 0.894 29 L HN 0.058 nan 8.230 nan 0.000 0.432 30 F N -0.121 119.871 119.950 0.070 0.000 2.113 30 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 30 F C 2.630 178.504 175.800 0.123 0.000 1.103 30 F CA 2.085 60.134 58.000 0.081 0.000 1.248 30 F CB -0.584 38.454 39.000 0.064 0.000 0.999 30 F HN 0.022 nan 8.300 nan 0.000 0.475 31 T N 0.540 115.225 114.554 0.218 0.000 2.788 31 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 31 T C 2.133 176.893 174.700 0.100 0.000 1.044 31 T CA 1.757 63.947 62.100 0.150 0.000 1.139 31 T CB -0.451 68.585 68.868 0.281 0.000 0.867 31 T HN 0.335 nan 8.240 nan 0.000 0.454 32 L N 0.550 121.814 121.223 0.069 0.000 2.093 32 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 32 L C 2.875 179.742 176.870 -0.004 0.000 1.085 32 L CA 1.579 56.433 54.840 0.025 0.000 0.755 32 L CB -0.681 41.381 42.059 0.005 0.000 0.904 32 L HN 0.364 nan 8.230 nan 0.000 0.435 33 T N -1.699 112.843 114.554 -0.020 0.000 2.821 33 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 33 T C 1.656 176.323 174.700 -0.055 0.000 1.046 33 T CA 1.174 63.252 62.100 -0.037 0.000 1.139 33 T CB -0.404 68.443 68.868 -0.035 0.000 0.871 33 T HN 0.251 nan 8.240 nan 0.000 0.454 34 Y N 2.270 122.431 120.300 -0.232 0.000 2.184 34 Y HA 0.120 4.670 4.550 -0.000 0.000 0.290 34 Y C 2.603 178.441 175.900 -0.103 0.000 1.129 34 Y CA 0.877 58.840 58.100 -0.229 0.000 1.144 34 Y CB -0.949 37.309 38.460 -0.336 0.000 0.995 34 Y HN 0.182 nan 8.280 nan 0.000 0.513 35 G N -1.296 107.463 108.800 -0.068 0.000 2.442 35 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 35 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 35 G C 1.951 176.790 174.900 -0.102 0.000 1.141 35 G CA 1.147 46.242 45.100 -0.009 0.000 0.763 35 G HN 0.466 nan 8.290 nan 0.000 0.554 36 S N -0.004 115.639 115.700 -0.096 0.000 2.368 36 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 36 S C 2.313 176.835 174.600 -0.130 0.000 1.030 36 S CA 1.241 59.389 58.200 -0.088 0.000 0.999 36 S CB -0.231 62.933 63.200 -0.061 0.000 0.844 36 S HN 0.178 nan 8.310 nan 0.000 0.459 37 I N 1.353 121.808 120.570 -0.191 0.000 2.315 37 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 37 I C 2.148 178.111 176.117 -0.257 0.000 1.117 37 I CA 0.940 62.123 61.300 -0.195 0.000 1.404 37 I CB -0.459 37.446 38.000 -0.157 0.000 1.071 37 I HN 0.178 nan 8.210 nan 0.000 0.419 38 V N 0.799 120.461 119.914 -0.420 0.000 2.307 38 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 38 V C 2.682 178.697 176.094 -0.132 0.000 1.045 38 V CA 1.762 63.850 62.300 -0.353 0.000 1.024 38 V CB -1.366 30.140 31.823 -0.529 0.000 0.651 38 V HN 0.517 nan 8.190 nan 0.000 0.449 39 A N -0.460 122.308 122.820 -0.087 0.000 1.898 39 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 39 A C 2.178 179.726 177.584 -0.061 0.000 1.181 39 A CA 2.067 54.084 52.037 -0.033 0.000 0.620 39 A CB -0.567 18.420 19.000 -0.022 0.000 0.819 39 A HN 0.517 nan 8.150 nan 0.000 0.442 40 Q N 0.233 119.978 119.800 -0.092 0.000 2.050 40 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 40 Q C 1.840 177.749 176.000 -0.151 0.000 0.980 40 Q CA 1.848 57.587 55.803 -0.107 0.000 0.840 40 Q CB -0.636 28.038 28.738 -0.107 0.000 0.898 40 Q HN 0.648 nan 8.270 nan 0.000 0.424 41 L N -0.684 120.433 121.223 -0.176 0.000 2.083 41 L HA -0.244 4.095 4.340 -0.000 0.000 0.209 41 L C 2.549 179.290 176.870 -0.215 0.000 1.083 41 L CA 1.037 55.715 54.840 -0.269 0.000 0.752 41 L CB -0.570 41.364 42.059 -0.209 0.000 0.899 41 L HN 0.345 nan 8.230 nan 0.000 0.433 42 C N -0.713 118.539 119.300 -0.080 0.000 2.413 42 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 42 C C 2.864 177.831 174.990 -0.038 0.000 1.236 42 C CA 0.818 59.837 59.018 0.003 0.000 1.735 42 C CB -0.741 27.043 27.740 0.073 0.000 2.031 42 C HN 0.525 nan 8.230 nan 0.000 0.474 43 Q N 0.695 120.456 119.800 -0.065 0.000 2.096 43 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 43 Q C 1.646 177.585 176.000 -0.101 0.000 0.982 43 Q CA 1.886 57.650 55.803 -0.066 0.000 0.850 43 Q CB -0.114 28.584 28.738 -0.066 0.000 0.901 43 Q HN 0.611 nan 8.270 nan 0.000 0.422 44 D N -0.768 119.513 120.400 -0.197 0.000 2.123 44 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 44 D C 0.568 176.768 176.300 -0.166 0.000 0.992 44 D CA 1.296 55.125 54.000 -0.285 0.000 0.833 44 D CB -0.143 40.309 40.800 -0.579 0.000 0.954 44 D HN 0.457 nan 8.370 nan 0.000 0.455 45 Y N -0.046 120.180 120.300 -0.124 0.000 2.583 45 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 45 Y C 0.188 175.999 175.900 -0.149 0.000 1.170 45 Y CA -0.573 57.448 58.100 -0.132 0.000 1.265 45 Y CB 0.145 38.523 38.460 -0.136 0.000 1.119 45 Y HN -0.135 nan 8.280 nan 0.000 0.522 46 E N 1.685 121.890 120.200 0.009 0.000 2.297 46 E HA -0.299 4.051 4.350 -0.000 0.000 0.228 46 E C 0.016 176.522 176.600 -0.157 0.000 1.213 46 E CA 0.267 56.633 56.400 -0.057 0.000 0.712 46 E CB -0.817 28.853 29.700 -0.051 0.000 1.202 46 E HN 0.523 nan 8.360 nan 0.000 0.376 47 R N -0.952 119.444 120.500 -0.174 0.000 3.741 47 R HA -0.238 4.102 4.340 -0.000 0.000 0.292 47 R C -0.197 175.438 176.300 -1.109 0.000 1.176 47 R CA 1.064 56.895 56.100 -0.447 0.000 0.794 47 R CB -1.492 28.647 30.300 -0.268 0.000 1.213 47 R HN 0.398 nan 8.270 nan 0.000 0.494 48 D N 0.652 120.717 120.400 -0.558 0.000 2.982 48 D HA 0.013 4.653 4.640 -0.000 0.000 0.238 48 D C 1.168 177.247 176.300 -0.368 0.000 1.168 48 D CA -0.275 53.427 54.000 -0.496 0.000 0.947 48 D CB -0.597 40.053 40.800 -0.249 0.000 1.147 48 D HN 0.270 nan 8.370 nan 0.000 0.450 49 F N 0.479 120.436 119.950 0.013 0.000 2.074 49 F HA -0.427 4.100 4.527 -0.000 0.000 0.289 49 F C 2.222 178.029 175.800 0.011 0.000 1.055 49 F CA 1.494 59.498 58.000 0.006 0.000 1.286 49 F CB -1.079 37.896 39.000 -0.041 0.000 0.999 49 F HN 0.257 nan 8.300 nan 0.000 0.492 50 N N 0.718 119.481 118.700 0.104 0.000 2.069 50 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 50 N C 1.671 177.229 175.510 0.080 0.000 1.031 50 N CA 1.836 54.931 53.050 0.076 0.000 0.852 50 N CB -0.322 38.182 38.487 0.029 0.000 1.018 50 N HN 0.332 nan 8.380 nan 0.000 0.423 51 K N -0.399 119.999 120.400 -0.004 0.000 2.103 51 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 51 K C 1.766 178.453 176.600 0.145 0.000 1.048 51 K CA 0.894 57.139 56.287 -0.071 0.000 0.930 51 K CB -0.123 32.128 32.500 -0.416 0.000 0.716 51 K HN 0.041 nan 8.250 nan 0.000 0.444 52 V N 2.218 122.285 119.914 0.256 0.000 2.332 52 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 52 V C 1.853 178.125 176.094 0.296 0.000 1.055 52 V CA 1.854 64.347 62.300 0.323 0.000 1.038 52 V CB -0.489 31.473 31.823 0.231 0.000 0.651 52 V HN 0.447 nan 8.190 nan 0.000 0.450 53 N N -0.051 118.813 118.700 0.273 0.000 2.069 53 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 53 N C 1.577 177.301 175.510 0.358 0.000 1.031 53 N CA 1.784 55.034 53.050 0.333 0.000 0.852 53 N CB -0.403 38.324 38.487 0.400 0.000 1.018 53 N HN 0.541 nan 8.380 nan 0.000 0.423 54 D N 0.172 120.752 120.400 0.300 0.000 2.097 54 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 54 D C 1.800 178.225 176.300 0.209 0.000 0.989 54 D CA 0.954 55.099 54.000 0.241 0.000 0.827 54 D CB -0.252 40.633 40.800 0.141 0.000 0.966 54 D HN 0.400 nan 8.370 nan 0.000 0.456 55 H N 0.906 120.086 119.070 0.183 0.000 2.389 55 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 55 H C 2.448 177.884 175.328 0.180 0.000 1.081 55 H CA 0.566 56.736 56.048 0.204 0.000 1.345 55 H CB -0.025 29.982 29.762 0.408 0.000 1.393 55 H HN 0.118 nan 8.280 nan 0.000 0.520 56 L N -0.138 121.277 121.223 0.320 0.000 2.093 56 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 56 L C 2.577 179.611 176.870 0.274 0.000 1.085 56 L CA 1.334 56.334 54.840 0.267 0.000 0.755 56 L CB -0.634 41.582 42.059 0.261 0.000 0.904 56 L HN 0.359 nan 8.230 nan 0.000 0.435 57 Y N 0.334 120.727 120.300 0.155 0.000 2.163 57 Y HA -0.328 4.222 4.550 -0.000 0.000 0.288 57 Y C 2.948 178.906 175.900 0.097 0.000 1.136 57 Y CA 1.315 59.496 58.100 0.135 0.000 1.147 57 Y CB 0.060 38.606 38.460 0.143 0.000 0.987 57 Y HN 0.302 nan 8.280 nan 0.000 0.509 58 S N 0.533 116.183 115.700 -0.083 0.000 2.382 58 S HA -0.319 4.151 4.470 -0.000 0.000 0.228 58 S C 2.039 176.638 174.600 -0.003 0.000 1.027 58 S CA 1.505 59.597 58.200 -0.180 0.000 0.991 58 S CB -0.715 62.335 63.200 -0.251 0.000 0.823 58 S HN 0.694 nan 8.310 nan 0.000 0.469 59 M N 1.604 121.199 119.600 -0.009 0.000 2.086 59 M HA 0.057 4.537 4.480 -0.000 0.000 0.261 59 M C 2.284 178.649 176.300 0.108 0.000 1.067 59 M CA 1.819 57.137 55.300 0.030 0.000 1.116 59 M CB -0.829 31.801 32.600 0.049 0.000 1.348 59 M HN 0.520 nan 8.290 nan 0.000 0.407 60 G N -1.194 107.708 108.800 0.171 0.000 2.422 60 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 60 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 60 G C 1.298 176.298 174.900 0.166 0.000 1.146 60 G CA 1.010 46.208 45.100 0.163 0.000 0.769 60 G HN 0.625 nan 8.290 nan 0.000 0.547 61 Y N 2.028 122.395 120.300 0.112 0.000 2.163 61 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 61 Y C 2.601 178.516 175.900 0.025 0.000 1.136 61 Y CA 1.922 60.070 58.100 0.080 0.000 1.147 61 Y CB -0.203 38.291 38.460 0.058 0.000 0.987 61 Y HN 0.141 nan 8.280 nan 0.000 0.509 62 N N 0.770 119.534 118.700 0.108 0.000 2.149 62 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 62 N C 1.815 177.274 175.510 -0.084 0.000 1.019 62 N CA 1.938 54.986 53.050 -0.004 0.000 0.857 62 N CB -0.414 38.118 38.487 0.075 0.000 0.997 62 N HN 0.489 nan 8.380 nan 0.000 0.426 63 I N 0.170 120.716 120.570 -0.039 0.000 2.202 63 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 63 I C 2.351 178.411 176.117 -0.096 0.000 1.091 63 I CA 1.170 62.447 61.300 -0.039 0.000 1.368 63 I CB -0.544 37.456 38.000 0.000 0.000 1.058 63 I HN 0.145 nan 8.210 nan 0.000 0.410 64 G N -0.099 108.620 108.800 -0.135 0.000 2.442 64 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 64 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 64 G C 1.689 176.465 174.900 -0.206 0.000 1.141 64 G CA 0.988 45.984 45.100 -0.172 0.000 0.763 64 G HN 0.408 nan 8.290 nan 0.000 0.554 65 C N 0.203 119.318 119.300 -0.309 0.000 2.453 65 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 65 C C 2.998 177.911 174.990 -0.130 0.000 1.262 65 C CA 0.826 59.686 59.018 -0.263 0.000 1.718 65 C CB -0.823 26.697 27.740 -0.366 0.000 2.031 65 C HN 0.482 nan 8.230 nan 0.000 0.480 66 R N 0.434 120.872 120.500 -0.103 0.000 2.092 66 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 66 R C 2.039 178.332 176.300 -0.012 0.000 1.119 66 R CA 0.914 56.989 56.100 -0.042 0.000 0.970 66 R CB -0.554 29.731 30.300 -0.026 0.000 0.864 66 R HN 0.390 nan 8.270 nan 0.000 0.440 67 L N 1.509 122.712 121.223 -0.035 0.000 2.079 67 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 67 L C 1.886 178.779 176.870 0.039 0.000 1.081 67 L CA 1.567 56.396 54.840 -0.019 0.000 0.752 67 L CB -0.206 41.766 42.059 -0.146 0.000 0.896 67 L HN 0.110 nan 8.230 nan 0.000 0.433 68 I N -1.271 119.311 120.570 0.021 0.000 2.264 68 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 68 I C 2.186 178.389 176.117 0.144 0.000 1.111 68 I CA 1.182 62.547 61.300 0.109 0.000 1.382 68 I CB -1.005 37.035 38.000 0.065 0.000 1.060 68 I HN 0.203 nan 8.210 nan 0.000 0.418 69 E N 1.087 121.337 120.200 0.083 0.000 2.118 69 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 69 E C 1.731 178.386 176.600 0.092 0.000 0.992 69 E CA 1.498 57.937 56.400 0.065 0.000 0.804 69 E CB -0.609 29.114 29.700 0.038 0.000 0.741 69 E HN 0.639 nan 8.360 nan 0.000 0.458 70 D N -0.045 120.447 120.400 0.154 0.000 2.097 70 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 70 D C 1.810 178.282 176.300 0.285 0.000 0.984 70 D CA 0.581 54.701 54.000 0.201 0.000 0.826 70 D CB -0.051 40.933 40.800 0.307 0.000 0.973 70 D HN 0.081 nan 8.370 nan 0.000 0.460 71 F N 1.091 121.208 119.950 0.279 0.000 2.113 71 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 71 F C 2.064 177.942 175.800 0.129 0.000 1.103 71 F CA 0.762 58.939 58.000 0.296 0.000 1.248 71 F CB -0.459 38.701 39.000 0.266 0.000 0.999 71 F HN -0.082 nan 8.300 nan 0.000 0.475 72 L N 0.519 121.689 121.223 -0.089 0.000 2.056 72 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 72 L C 2.734 179.497 176.870 -0.178 0.000 1.078 72 L CA 1.956 56.668 54.840 -0.215 0.000 0.749 72 L CB -1.745 40.284 42.059 -0.049 0.000 0.901 72 L HN 0.228 nan 8.230 nan 0.000 0.433 73 A N -0.961 121.809 122.820 -0.083 0.000 1.930 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 73 A C 2.463 179.989 177.584 -0.097 0.000 1.175 73 A CA 1.527 53.521 52.037 -0.070 0.000 0.627 73 A CB -0.458 18.524 19.000 -0.030 0.000 0.815 73 A HN 0.294 nan 8.150 nan 0.000 0.443 74 R N 0.297 120.735 120.500 -0.104 0.000 2.091 74 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 74 R C 0.155 176.362 176.300 -0.156 0.000 1.136 74 R CA 1.888 57.918 56.100 -0.117 0.000 0.959 74 R CB -0.292 29.947 30.300 -0.102 0.000 0.856 74 R HN 0.535 nan 8.270 nan 0.000 0.437 75 T N -2.571 111.827 114.554 -0.259 0.000 3.135 75 T HA 0.666 5.016 4.350 -0.000 0.000 0.357 75 T C -0.482 174.054 174.700 -0.272 0.000 1.112 75 T CA -0.452 61.497 62.100 -0.252 0.000 1.290 75 T CB 1.207 69.906 68.868 -0.282 0.000 1.018 75 T HN 0.273 nan 8.240 nan 0.000 0.527 76 A N 4.203 126.923 122.820 -0.168 0.000 2.567 76 A HA 0.602 4.922 4.320 -0.000 0.000 0.240 76 A C 0.023 177.532 177.584 -0.126 0.000 1.053 76 A CA 0.081 52.037 52.037 -0.134 0.000 0.755 76 A CB -0.034 18.916 19.000 -0.083 0.000 0.978 76 A HN 0.931 nan 8.150 nan 0.000 0.507 77 L N 2.367 123.523 121.223 -0.113 0.000 2.502 77 L HA 0.538 4.878 4.340 -0.000 0.000 0.253 77 L C -2.024 174.825 176.870 -0.034 0.000 1.070 77 L CA -1.787 53.011 54.840 -0.069 0.000 0.871 77 L CB 2.322 44.340 42.059 -0.070 0.000 1.487 77 L HN 0.672 nan 8.230 nan 0.000 0.408 78 P HA 0.235 nan 4.420 nan 0.000 0.278 78 P C -1.330 175.974 177.300 0.007 0.000 1.238 78 P CA -0.650 62.447 63.100 -0.005 0.000 0.794 78 P CB 0.607 32.304 31.700 -0.004 0.000 0.955 79 R N 1.423 121.927 120.500 0.006 0.000 2.435 79 R HA 0.247 4.587 4.340 -0.000 0.000 0.325 79 R C 0.014 176.320 176.300 0.011 0.000 1.149 79 R CA -0.566 55.542 56.100 0.013 0.000 0.995 79 R CB -1.399 28.906 30.300 0.009 0.000 1.008 79 R HN 0.326 nan 8.270 nan 0.000 0.470 80 C N 3.150 122.461 119.300 0.018 0.000 2.522 80 C HA -0.057 4.403 4.460 -0.000 0.000 0.394 80 C C 1.832 176.821 174.990 -0.002 0.000 1.359 80 C CA -0.365 58.658 59.018 0.008 0.000 1.667 80 C CB 0.044 27.791 27.740 0.011 0.000 2.595 80 C HN 0.780 nan 8.230 nan 0.000 0.604 81 E N 1.386 121.580 120.200 -0.011 0.000 2.051 81 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 81 E C 0.757 177.346 176.600 -0.019 0.000 0.979 81 E CA 1.186 57.577 56.400 -0.016 0.000 0.803 81 E CB 0.011 29.697 29.700 -0.022 0.000 0.761 81 E HN 0.695 nan 8.360 nan 0.000 0.451 82 N N -1.045 117.639 118.700 -0.026 0.000 3.316 82 N HA 0.066 4.806 4.740 -0.000 0.000 0.300 82 N C 0.585 176.077 175.510 -0.031 0.000 1.567 82 N CA -0.503 52.531 53.050 -0.027 0.000 0.821 82 N CB 0.915 39.379 38.487 -0.038 0.000 1.748 82 N HN -0.084 nan 8.380 nan 0.000 0.603 83 L N 1.691 122.903 121.223 -0.018 0.000 2.079 83 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 83 L C 1.817 178.668 176.870 -0.032 0.000 1.081 83 L CA 1.749 56.576 54.840 -0.023 0.000 0.752 83 L CB -0.498 41.602 42.059 0.069 0.000 0.896 83 L HN 0.482 nan 8.230 nan 0.000 0.433 84 V N -0.489 119.398 119.914 -0.046 0.000 2.295 84 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 84 V C 2.636 178.685 176.094 -0.075 0.000 1.049 84 V CA 2.059 64.292 62.300 -0.112 0.000 1.024 84 V CB -0.978 30.715 31.823 -0.216 0.000 0.648 84 V HN 0.419 nan 8.190 nan 0.000 0.447 85 K N 0.682 121.045 120.400 -0.063 0.000 2.025 85 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 85 K C 2.181 178.764 176.600 -0.028 0.000 1.049 85 K CA 2.114 58.377 56.287 -0.039 0.000 0.933 85 K CB -0.874 31.609 32.500 -0.028 0.000 0.714 85 K HN 0.490 nan 8.250 nan 0.000 0.438 86 T N 0.151 114.682 114.554 -0.040 0.000 2.770 86 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 86 T C 1.891 176.548 174.700 -0.071 0.000 1.039 86 T CA 1.613 63.692 62.100 -0.034 0.000 1.142 86 T CB -0.475 68.372 68.868 -0.034 0.000 0.868 86 T HN 0.510 nan 8.240 nan 0.000 0.435 87 S N 1.712 117.312 115.700 -0.168 0.000 2.359 87 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 87 S C 2.034 176.576 174.600 -0.096 0.000 1.035 87 S CA 1.520 59.556 58.200 -0.274 0.000 1.018 87 S CB -0.510 62.085 63.200 -1.008 0.000 0.876 87 S HN 0.643 nan 8.310 nan 0.000 0.448 88 E N 0.573 120.744 120.200 -0.049 0.000 2.106 88 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 88 E C 1.953 178.559 176.600 0.010 0.000 0.984 88 E CA 0.987 57.393 56.400 0.010 0.000 0.806 88 E CB -0.105 29.606 29.700 0.017 0.000 0.750 88 E HN 0.423 nan 8.360 nan 0.000 0.458 89 V N 1.021 120.940 119.914 0.009 0.000 2.307 89 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 89 V C 2.370 178.474 176.094 0.017 0.000 1.045 89 V CA 1.404 63.734 62.300 0.050 0.000 1.024 89 V CB -0.321 31.553 31.823 0.085 0.000 0.651 89 V HN 0.317 nan 8.190 nan 0.000 0.449 90 L N 0.514 121.699 121.223 -0.063 0.000 2.017 90 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 90 L C 2.778 179.477 176.870 -0.284 0.000 1.073 90 L CA 2.535 57.251 54.840 -0.205 0.000 0.745 90 L CB -0.655 41.267 42.059 -0.228 0.000 0.894 90 L HN 0.529 nan 8.230 nan 0.000 0.432 91 S N -1.177 114.404 115.700 -0.198 0.000 2.357 91 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 91 S C 1.980 176.552 174.600 -0.047 0.000 1.031 91 S CA 0.766 58.840 58.200 -0.210 0.000 0.982 91 S CB -0.394 62.750 63.200 -0.094 0.000 0.853 91 S HN 0.377 nan 8.310 nan 0.000 0.458 92 K N 0.757 121.167 120.400 0.017 0.000 2.031 92 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 92 K C 2.485 179.157 176.600 0.121 0.000 1.049 92 K CA 1.075 57.406 56.287 0.073 0.000 0.939 92 K CB -1.452 31.090 32.500 0.070 0.000 0.717 92 K HN 0.456 nan 8.250 nan 0.000 0.438 93 C N 1.030 120.409 119.300 0.132 0.000 2.476 93 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 93 C C 2.984 178.152 174.990 0.297 0.000 1.274 93 C CA 0.934 60.086 59.018 0.223 0.000 1.713 93 C CB -0.829 27.089 27.740 0.296 0.000 2.039 93 C HN 0.580 nan 8.230 nan 0.000 0.484 94 A N -0.561 122.345 122.820 0.144 0.000 1.872 94 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 94 A C 1.851 179.746 177.584 0.518 0.000 1.187 94 A CA 1.391 53.493 52.037 0.108 0.000 0.614 94 A CB -0.749 17.993 19.000 -0.430 0.000 0.826 94 A HN 0.483 nan 8.150 nan 0.000 0.442 95 F N 0.136 120.129 119.950 0.071 0.000 2.206 95 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 95 F C 2.158 178.057 175.800 0.165 0.000 1.090 95 F CA 1.448 59.509 58.000 0.102 0.000 1.323 95 F CB -0.580 38.442 39.000 0.037 0.000 1.028 95 F HN 0.144 nan 8.300 nan 0.000 0.492 96 K N 0.966 121.581 120.400 0.358 0.000 2.097 96 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 96 K C 1.863 178.639 176.600 0.293 0.000 1.049 96 K CA 1.316 57.794 56.287 0.318 0.000 0.933 96 K CB -0.565 32.097 32.500 0.269 0.000 0.717 96 K HN 0.253 nan 8.250 nan 0.000 0.442 97 I N -0.803 119.892 120.570 0.207 0.000 2.286 97 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 97 I C 1.457 177.347 176.117 -0.379 0.000 1.104 97 I CA 1.104 62.350 61.300 -0.091 0.000 1.397 97 I CB -0.235 37.677 38.000 -0.146 0.000 1.072 97 I HN -0.011 nan 8.210 nan 0.000 0.417 98 F N 0.705 120.605 119.950 -0.084 0.000 2.530 98 F HA 0.290 4.817 4.527 -0.000 0.000 0.292 98 F C 0.851 176.494 175.800 -0.261 0.000 1.109 98 F CA 0.437 58.322 58.000 -0.191 0.000 1.450 98 F CB -0.099 38.802 39.000 -0.166 0.000 1.114 98 F HN -0.175 nan 8.300 nan 0.000 0.560 99 L N -1.312 119.910 121.223 -0.001 0.000 2.359 99 L HA 0.348 4.688 4.340 -0.000 0.000 0.256 99 L C -0.072 176.901 176.870 0.171 0.000 1.026 99 L CA -0.754 54.066 54.840 -0.034 0.000 0.828 99 L CB 1.761 43.737 42.059 -0.138 0.000 1.406 99 L HN -0.242 nan 8.230 nan 0.000 0.413 100 N N 0.930 119.781 118.700 0.251 0.000 2.597 100 N HA 0.305 5.045 4.740 -0.000 0.000 0.269 100 N C -1.055 174.561 175.510 0.177 0.000 1.204 100 N CA -0.296 52.961 53.050 0.346 0.000 0.947 100 N CB 0.014 38.636 38.487 0.226 0.000 1.258 100 N HN 0.424 nan 8.380 nan 0.000 0.508 101 I N -2.055 118.621 120.570 0.176 0.000 2.646 101 I HA 0.496 4.666 4.170 -0.000 0.000 0.299 101 I C -0.255 176.009 176.117 0.244 0.000 1.036 101 I CA -1.083 60.317 61.300 0.167 0.000 1.074 101 I CB 1.809 39.889 38.000 0.133 0.000 1.258 101 I HN -0.095 nan 8.210 nan 0.000 0.430 102 T N 1.513 116.183 114.554 0.192 0.000 3.077 102 T HA 0.548 4.898 4.350 -0.000 0.000 0.359 102 T C -2.712 172.063 174.700 0.125 0.000 1.108 102 T CA -1.239 60.964 62.100 0.171 0.000 1.170 102 T CB 0.763 69.705 68.868 0.123 0.000 1.045 102 T HN 0.651 nan 8.240 nan 0.000 0.505 103 P HA 0.181 nan 4.420 nan 0.000 0.271 103 P C -0.524 176.800 177.300 0.040 0.000 1.220 103 P CA -0.346 62.796 63.100 0.070 0.000 0.768 103 P CB 0.650 32.377 31.700 0.046 0.000 0.848 104 N N 5.308 124.036 118.700 0.047 0.000 2.415 104 N HA 0.063 4.803 4.740 -0.000 0.000 0.250 104 N C 0.762 176.311 175.510 0.066 0.000 1.127 104 N CA -0.510 52.576 53.050 0.059 0.000 0.945 104 N CB 0.431 38.955 38.487 0.061 0.000 1.196 104 N HN 0.323 nan 8.380 nan 0.000 0.499 105 I N 0.058 120.689 120.570 0.101 0.000 2.996 105 I HA 0.031 4.201 4.170 -0.000 0.000 0.311 105 I C -0.362 175.853 176.117 0.163 0.000 1.219 105 I CA 0.465 61.860 61.300 0.157 0.000 1.452 105 I CB -0.998 37.184 38.000 0.304 0.000 1.319 105 I HN 0.474 nan 8.210 nan 0.000 0.564 106 T N 3.826 118.410 114.554 0.051 0.000 2.661 106 T HA 0.262 4.612 4.350 -0.000 0.000 0.305 106 T C -0.094 174.565 174.700 -0.068 0.000 1.441 106 T CA -0.637 61.510 62.100 0.078 0.000 0.999 106 T CB 0.802 69.714 68.868 0.072 0.000 1.650 106 T HN 0.945 nan 8.240 nan 0.000 0.489 107 N N 0.687 119.423 118.700 0.060 0.000 2.586 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.282 107 N C -1.444 174.066 175.510 0.000 0.000 1.171 107 N CA 0.465 53.543 53.050 0.047 0.000 0.733 107 N CB -0.508 37.972 38.487 -0.012 0.000 0.910 107 N HN 0.529 nan 8.380 nan 0.000 0.548 108 W N 1.220 122.578 121.300 0.096 0.000 2.359 108 W HA 0.440 5.100 4.660 -0.000 0.000 0.344 108 W C 1.052 177.629 176.519 0.097 0.000 1.170 108 W CA -0.303 57.103 57.345 0.102 0.000 1.296 108 W CB 1.040 30.540 29.460 0.066 0.000 1.197 108 W HN 0.272 nan 8.180 nan 0.000 0.618 109 S N 1.636 117.536 115.700 0.333 0.000 2.509 109 S HA 0.182 4.652 4.470 -0.000 0.000 0.297 109 S C 1.280 175.972 174.600 0.154 0.000 1.118 109 S CA -0.738 57.577 58.200 0.192 0.000 1.074 109 S CB 0.296 63.499 63.200 0.005 0.000 1.038 109 S HN 0.578 nan 8.310 nan 0.000 0.498 110 H N 5.220 124.368 119.070 0.130 0.000 2.296 110 H HA -0.172 4.384 4.556 -0.000 0.000 0.291 110 H C 1.451 176.831 175.328 0.086 0.000 1.074 110 H CA 2.113 58.216 56.048 0.092 0.000 1.176 110 H CB -1.685 28.117 29.762 0.066 0.000 1.357 110 H HN 0.804 nan 8.280 nan 0.000 0.520 111 N N 2.956 121.520 118.700 -0.227 0.000 2.661 111 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 111 N C 0.789 176.278 175.510 -0.034 0.000 1.129 111 N CA 1.604 54.588 53.050 -0.109 0.000 0.938 111 N CB -0.449 37.929 38.487 -0.181 0.000 0.966 111 N HN 0.802 nan 8.380 nan 0.000 0.450 112 K N -1.541 118.869 120.400 0.018 0.000 3.088 112 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 112 K C -0.807 175.856 176.600 0.104 0.000 1.111 112 K CA 1.640 57.992 56.287 0.109 0.000 0.803 112 K CB -1.840 30.694 32.500 0.057 0.000 1.226 112 K HN 0.067 nan 8.250 nan 0.000 0.485 113 D N 0.246 120.669 120.400 0.038 0.000 2.350 113 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 113 D C 0.023 176.339 176.300 0.027 0.000 1.031 113 D CA 0.798 54.810 54.000 0.020 0.000 0.861 113 D CB 0.595 41.384 40.800 -0.018 0.000 0.926 113 D HN 0.478 nan 8.370 nan 0.000 0.520 114 T N -0.337 114.252 114.554 0.059 0.000 2.802 114 T HA 0.520 4.870 4.350 -0.000 0.000 0.311 114 T C -1.129 173.540 174.700 -0.052 0.000 1.405 114 T CA -0.873 61.231 62.100 0.008 0.000 1.016 114 T CB 1.962 70.810 68.868 -0.034 0.000 1.352 114 T HN 0.052 nan 8.240 nan 0.000 0.498 115 F N -1.333 118.280 119.950 -0.562 0.000 2.703 115 F HA 0.791 5.318 4.527 -0.000 0.000 0.308 115 F C -0.934 174.528 175.800 -0.562 0.000 1.126 115 F CA -1.025 56.460 58.000 -0.859 0.000 0.959 115 F CB 0.951 38.875 39.000 -1.794 0.000 1.297 115 F HN 0.455 nan 8.300 nan 0.000 0.441 116 S N 1.849 117.161 115.700 -0.647 0.000 2.654 116 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 116 S C -0.149 174.097 174.600 -0.590 0.000 1.180 116 S CA -0.810 57.042 58.200 -0.579 0.000 1.021 116 S CB 1.579 64.612 63.200 -0.277 0.000 1.018 116 S HN 0.674 nan 8.310 nan 0.000 0.532 117 L N 2.157 123.072 121.223 -0.513 0.000 3.108 117 L HA 0.384 4.724 4.340 -0.000 0.000 0.251 117 L C -0.339 176.427 176.870 -0.173 0.000 1.315 117 L CA -0.213 54.411 54.840 -0.359 0.000 1.048 117 L CB -0.321 41.481 42.059 -0.429 0.000 1.432 117 L HN 0.592 nan 8.230 nan 0.000 0.543 118 I N 1.566 122.063 120.570 -0.121 0.000 3.153 118 I HA -0.203 3.967 4.170 -0.000 0.000 0.330 118 I C -0.156 175.963 176.117 0.003 0.000 1.198 118 I CA 0.823 62.100 61.300 -0.038 0.000 1.475 118 I CB 0.259 38.251 38.000 -0.013 0.000 1.295 118 I HN 0.187 nan 8.210 nan 0.000 0.540 119 L N 6.245 127.492 121.223 0.039 0.000 2.434 119 L HA 0.400 4.740 4.340 -0.000 0.000 0.260 119 L C -0.420 176.493 176.870 0.072 0.000 0.983 119 L CA -0.110 54.771 54.840 0.069 0.000 0.820 119 L CB 1.897 44.018 42.059 0.102 0.000 1.361 119 L HN 0.601 nan 8.230 nan 0.000 0.410 120 D N 0.326 120.767 120.400 0.068 0.000 3.012 120 D HA 0.143 4.783 4.640 -0.000 0.000 0.284 120 D C -0.450 175.885 176.300 0.058 0.000 1.259 120 D CA 0.483 54.516 54.000 0.055 0.000 1.036 120 D CB 0.457 41.283 40.800 0.043 0.000 1.167 120 D HN 0.689 nan 8.370 nan 0.000 0.429 121 E N 1.061 121.298 120.200 0.062 0.000 2.104 121 E HA 0.143 4.493 4.350 -0.000 0.000 0.278 121 E C -0.815 175.834 176.600 0.082 0.000 1.127 121 E CA -0.097 56.341 56.400 0.062 0.000 0.897 121 E CB 0.434 30.170 29.700 0.058 0.000 1.043 121 E HN 0.107 nan 8.360 nan 0.000 0.410 122 N N 5.070 123.822 118.700 0.087 0.000 2.800 122 N HA 0.133 4.873 4.740 -0.000 0.000 0.240 122 N C -1.878 173.710 175.510 0.130 0.000 1.096 122 N CA -2.437 50.681 53.050 0.112 0.000 0.877 122 N CB 0.892 39.461 38.487 0.137 0.000 1.138 122 N HN 0.166 nan 8.380 nan 0.000 0.509 123 P HA -0.175 nan 4.420 nan 0.000 0.216 123 P C 1.469 178.923 177.300 0.256 0.000 1.150 123 P CA 0.472 63.685 63.100 0.189 0.000 0.837 123 P CB 0.494 32.304 31.700 0.183 0.000 0.786 124 L N -0.841 120.522 121.223 0.233 0.000 2.450 124 L HA -0.038 4.302 4.340 -0.000 0.000 0.225 124 L C 1.097 178.217 176.870 0.416 0.000 1.145 124 L CA 1.555 56.523 54.840 0.213 0.000 0.801 124 L CB -0.938 41.129 42.059 0.013 0.000 0.924 124 L HN 0.047 nan 8.230 nan 0.000 0.447 125 A N -1.966 121.061 122.820 0.344 0.000 3.411 125 A HA 0.219 4.539 4.320 -0.000 0.000 0.238 125 A C 0.654 178.329 177.584 0.151 0.000 1.140 125 A CA -0.384 51.837 52.037 0.306 0.000 0.980 125 A CB -0.465 18.695 19.000 0.267 0.000 1.371 125 A HN 0.153 nan 8.150 nan 0.000 0.700 126 D N -0.056 120.467 120.400 0.204 0.000 2.310 126 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 126 D C -0.454 175.678 176.300 -0.280 0.000 0.965 126 D CA 1.509 55.521 54.000 0.020 0.000 0.879 126 D CB 0.128 41.000 40.800 0.119 0.000 0.921 126 D HN 0.520 nan 8.370 nan 0.000 0.510 127 F N 0.201 120.148 119.950 -0.005 0.000 2.403 127 F HA 0.181 4.708 4.527 -0.000 0.000 0.355 127 F C 0.431 176.163 175.800 -0.114 0.000 1.119 127 F CA -0.944 57.032 58.000 -0.041 0.000 1.007 127 F CB 1.818 40.806 39.000 -0.020 0.000 1.194 127 F HN -0.397 nan 8.300 nan 0.000 0.443 128 V N 4.104 123.987 119.914 -0.051 0.000 1.959 128 V HA 0.057 4.177 4.120 -0.000 0.000 0.242 128 V C 0.458 176.505 176.094 -0.078 0.000 1.613 128 V CA 0.343 62.582 62.300 -0.102 0.000 1.566 128 V CB -0.556 31.207 31.823 -0.099 0.000 1.547 128 V HN 0.675 nan 8.190 nan 0.000 0.503 129 E N 4.179 124.324 120.200 -0.091 0.000 2.325 129 E HA 0.218 4.568 4.350 -0.000 0.000 0.295 129 E C -0.326 176.207 176.600 -0.110 0.000 1.461 129 E CA -0.221 56.139 56.400 -0.066 0.000 1.698 129 E CB -0.207 29.476 29.700 -0.028 0.000 1.496 129 E HN 0.490 nan 8.360 nan 0.000 0.474 130 L N 3.863 125.009 121.223 -0.128 0.000 2.295 130 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 130 L C -2.009 174.787 176.870 -0.122 0.000 1.079 130 L CA -1.661 53.096 54.840 -0.139 0.000 0.830 130 L CB 0.524 42.495 42.059 -0.146 0.000 1.200 130 L HN 0.263 nan 8.230 nan 0.000 0.438 131 P HA 0.072 nan 4.420 nan 0.000 0.276 131 P C 1.004 178.201 177.300 -0.172 0.000 1.264 131 P CA -0.510 62.518 63.100 -0.120 0.000 0.769 131 P CB 0.862 32.509 31.700 -0.089 0.000 0.840 132 M N 2.020 121.543 119.600 -0.128 0.000 2.320 132 M HA -0.236 4.243 4.480 -0.000 0.000 0.246 132 M C 1.133 177.328 176.300 -0.174 0.000 1.116 132 M CA 1.953 57.176 55.300 -0.127 0.000 1.028 132 M CB -1.536 31.016 32.600 -0.080 0.000 1.371 132 M HN 0.461 nan 8.290 nan 0.000 0.403 133 D N -1.355 118.901 120.400 -0.239 0.000 2.366 133 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 133 D C 1.486 177.311 176.300 -0.791 0.000 1.022 133 D CA 1.066 54.874 54.000 -0.319 0.000 0.868 133 D CB -0.067 40.657 40.800 -0.127 0.000 0.953 133 D HN 0.349 nan 8.370 nan 0.000 0.514 134 A N 0.414 122.706 122.820 -0.879 0.000 2.127 134 A HA 0.274 4.594 4.320 -0.000 0.000 0.204 134 A C 2.014 179.289 177.584 -0.515 0.000 1.243 134 A CA 0.076 51.458 52.037 -1.091 0.000 0.887 134 A CB -0.366 18.027 19.000 -1.012 0.000 0.933 134 A HN 0.148 nan 8.150 nan 0.000 0.479 135 M N -0.466 118.920 119.600 -0.357 0.000 2.706 135 M HA -0.031 4.449 4.480 -0.000 0.000 0.251 135 M C 0.570 176.745 176.300 -0.208 0.000 1.070 135 M CA 1.033 56.191 55.300 -0.238 0.000 1.073 135 M CB 0.024 32.520 32.600 -0.174 0.000 1.449 135 M HN 0.039 nan 8.290 nan 0.000 0.531 136 K N -0.281 119.979 120.400 -0.233 0.000 2.355 136 K HA 0.196 4.516 4.320 -0.000 0.000 0.198 136 K C 0.302 176.781 176.600 -0.202 0.000 1.039 136 K CA 0.523 56.706 56.287 -0.173 0.000 1.075 136 K CB 0.789 33.209 32.500 -0.133 0.000 0.870 136 K HN 0.378 nan 8.250 nan 0.000 0.540 137 S N 0.002 115.533 115.700 -0.283 0.000 2.855 137 S HA 0.374 4.844 4.470 -0.000 0.000 0.140 137 S C -0.689 173.671 174.600 -0.399 0.000 1.025 137 S CA -0.888 57.109 58.200 -0.339 0.000 1.053 137 S CB -0.643 62.451 63.200 -0.177 0.000 1.695 137 S HN 0.129 nan 8.310 nan 0.000 0.502 138 L N 1.213 122.093 121.223 -0.572 0.000 2.787 138 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 138 L C -1.923 174.680 176.870 -0.445 0.000 0.921 138 L CA -0.382 54.207 54.840 -0.419 0.000 0.984 138 L CB 0.969 42.934 42.059 -0.156 0.000 1.519 138 L HN 0.603 nan 8.230 nan 0.000 0.452 139 W N 4.607 125.895 121.300 -0.021 0.000 2.349 139 W HA 0.228 4.888 4.660 -0.000 0.000 0.309 139 W C 0.297 176.767 176.519 -0.080 0.000 1.083 139 W CA -0.496 56.740 57.345 -0.182 0.000 1.224 139 W CB 1.058 30.305 29.460 -0.356 0.000 1.256 139 W HN 0.662 nan 8.180 nan 0.000 0.461 140 Y N 2.051 122.348 120.300 -0.005 0.000 2.286 140 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 140 Y C 1.816 177.834 175.900 0.198 0.000 1.124 140 Y CA 1.728 59.875 58.100 0.078 0.000 1.178 140 Y CB 0.280 38.779 38.460 0.065 0.000 1.010 140 Y HN 0.105 nan 8.280 nan 0.000 0.536 141 S N 1.348 117.155 115.700 0.179 0.000 2.667 141 S HA 0.031 4.501 4.470 -0.000 0.000 0.251 141 S C 1.165 176.012 174.600 0.411 0.000 1.075 141 S CA -0.249 58.116 58.200 0.275 0.000 1.130 141 S CB -0.520 62.912 63.200 0.386 0.000 0.795 141 S HN 0.473 nan 8.310 nan 0.000 0.462 142 N N 1.970 120.878 118.700 0.347 0.000 2.149 142 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 142 N C 1.591 177.281 175.510 0.300 0.000 1.019 142 N CA 0.958 54.249 53.050 0.402 0.000 0.857 142 N CB -0.118 38.593 38.487 0.374 0.000 0.997 142 N HN 0.485 nan 8.380 nan 0.000 0.426 143 I N 1.070 121.788 120.570 0.247 0.000 2.264 143 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 143 I C 2.148 178.323 176.117 0.097 0.000 1.111 143 I CA 0.791 62.196 61.300 0.176 0.000 1.382 143 I CB 0.033 38.101 38.000 0.113 0.000 1.060 143 I HN 0.107 nan 8.210 nan 0.000 0.418 144 L N -0.046 121.217 121.223 0.066 0.000 2.012 144 L HA -0.317 4.023 4.340 -0.000 0.000 0.210 144 L C 2.697 179.561 176.870 -0.011 0.000 1.073 144 L CA 1.741 56.590 54.840 0.014 0.000 0.748 144 L CB -0.409 41.681 42.059 0.053 0.000 0.891 144 L HN 0.429 nan 8.230 nan 0.000 0.431 145 C N -0.516 118.755 119.300 -0.048 0.000 2.425 145 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 145 C C 2.823 177.727 174.990 -0.143 0.000 1.280 145 C CA 0.785 59.670 59.018 -0.220 0.000 1.744 145 C CB -1.572 25.927 27.740 -0.400 0.000 1.989 145 C HN 0.736 nan 8.230 nan 0.000 0.491 146 G N 0.132 108.969 108.800 0.062 0.000 2.442 146 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 146 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 146 G C 1.668 176.688 174.900 0.200 0.000 1.141 146 G CA 1.244 46.579 45.100 0.391 0.000 0.763 146 G HN 0.406 nan 8.290 nan 0.000 0.554 147 V N 0.793 120.747 119.914 0.067 0.000 2.343 147 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 147 V C 2.894 178.958 176.094 -0.050 0.000 1.051 147 V CA 1.397 63.684 62.300 -0.021 0.000 1.036 147 V CB -0.308 31.475 31.823 -0.066 0.000 0.654 147 V HN 0.357 nan 8.190 nan 0.000 0.451 148 L N 0.003 121.195 121.223 -0.052 0.000 2.044 148 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 148 L C 2.611 179.442 176.870 -0.065 0.000 1.075 148 L CA 1.813 56.597 54.840 -0.094 0.000 0.747 148 L CB -0.683 41.282 42.059 -0.158 0.000 0.903 148 L HN 0.333 nan 8.230 nan 0.000 0.435 149 K N 0.990 121.385 120.400 -0.007 0.000 2.026 149 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 149 K C 1.906 178.604 176.600 0.163 0.000 1.048 149 K CA 1.877 58.220 56.287 0.094 0.000 0.929 149 K CB -0.943 31.706 32.500 0.249 0.000 0.713 149 K HN 0.156 nan 8.250 nan 0.000 0.439 150 G N -0.312 108.583 108.800 0.159 0.000 2.422 150 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 150 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 150 G C 1.714 176.527 174.900 -0.145 0.000 1.146 150 G CA 1.042 46.047 45.100 -0.160 0.000 0.769 150 G HN 0.468 nan 8.290 nan 0.000 0.547 151 S N -0.109 115.530 115.700 -0.101 0.000 2.357 151 S HA 0.033 4.503 4.470 -0.000 0.000 0.221 151 S C 2.441 177.012 174.600 -0.047 0.000 1.031 151 S CA 0.947 59.092 58.200 -0.092 0.000 0.982 151 S CB -0.249 62.875 63.200 -0.127 0.000 0.853 151 S HN 0.317 nan 8.310 nan 0.000 0.458 152 L N 1.264 122.462 121.223 -0.041 0.000 2.072 152 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 152 L C 2.879 179.752 176.870 0.006 0.000 1.079 152 L CA 1.442 56.269 54.840 -0.021 0.000 0.752 152 L CB -0.651 41.384 42.059 -0.040 0.000 0.906 152 L HN 0.382 nan 8.230 nan 0.000 0.436 153 E N 0.418 120.636 120.200 0.030 0.000 2.118 153 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 153 E C 2.219 178.846 176.600 0.044 0.000 0.992 153 E CA 1.201 57.638 56.400 0.062 0.000 0.804 153 E CB 0.075 29.862 29.700 0.146 0.000 0.741 153 E HN 0.356 nan 8.360 nan 0.000 0.458 154 M N 0.231 119.840 119.600 0.015 0.000 2.374 154 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 154 M C 1.773 178.082 176.300 0.014 0.000 1.067 154 M CA 0.668 55.969 55.300 0.003 0.000 1.103 154 M CB -0.060 32.519 32.600 -0.035 0.000 1.402 154 M HN -0.055 nan 8.290 nan 0.000 0.444 155 V N 1.374 121.299 119.914 0.018 0.000 3.421 155 V HA -0.030 4.090 4.120 -0.000 0.000 0.316 155 V C 0.728 176.835 176.094 0.021 0.000 1.347 155 V CA 0.139 62.454 62.300 0.025 0.000 1.183 155 V CB -0.750 31.095 31.823 0.037 0.000 1.092 155 V HN 0.586 nan 8.190 nan 0.000 0.433 156 Q N -1.146 118.666 119.800 0.021 0.000 2.460 156 Q HA -0.251 4.089 4.340 -0.000 0.000 0.248 156 Q C 0.122 176.132 176.000 0.017 0.000 0.847 156 Q CA 1.129 56.944 55.803 0.021 0.000 1.214 156 Q CB -2.455 26.294 28.738 0.018 0.000 1.523 156 Q HN 0.633 nan 8.270 nan 0.000 0.602 157 L N 1.496 122.727 121.223 0.014 0.000 2.657 157 L HA 0.340 4.680 4.340 -0.000 0.000 0.239 157 L C 0.603 177.475 176.870 0.003 0.000 1.215 157 L CA -0.628 54.216 54.840 0.005 0.000 1.161 157 L CB 0.185 42.243 42.059 -0.001 0.000 1.436 157 L HN 0.000 nan 8.230 nan 0.000 0.414 158 D N 2.778 123.185 120.400 0.012 0.000 2.455 158 D HA 0.062 4.702 4.640 -0.000 0.000 0.265 158 D C -0.228 176.069 176.300 -0.006 0.000 1.284 158 D CA 0.166 54.176 54.000 0.017 0.000 0.944 158 D CB 0.642 41.458 40.800 0.026 0.000 1.121 158 D HN 0.535 nan 8.370 nan 0.000 0.525 159 C N 2.208 121.491 119.300 -0.028 0.000 3.307 159 C HA 0.602 5.062 4.460 -0.000 0.000 0.350 159 C C -0.710 174.202 174.990 -0.130 0.000 1.549 159 C CA -1.024 57.945 59.018 -0.082 0.000 1.396 159 C CB 1.605 29.274 27.740 -0.119 0.000 1.970 159 C HN 0.455 nan 8.230 nan 0.000 0.441 160 D N 1.419 121.659 120.400 -0.267 0.000 2.414 160 D HA 0.539 5.179 4.640 -0.000 0.000 0.232 160 D C -0.586 175.178 176.300 -0.893 0.000 1.070 160 D CA 0.116 53.870 54.000 -0.410 0.000 0.839 160 D CB 1.863 42.511 40.800 -0.252 0.000 1.079 160 D HN 0.491 nan 8.370 nan 0.000 0.521 161 V N 2.572 122.084 119.914 -0.670 0.000 2.472 161 V HA 0.719 4.839 4.120 -0.000 0.000 0.290 161 V C -0.385 175.312 176.094 -0.662 0.000 1.037 161 V CA -0.714 61.114 62.300 -0.787 0.000 0.908 161 V CB 0.717 32.207 31.823 -0.555 0.000 0.985 161 V HN 0.535 nan 8.190 nan 0.000 0.454 162 W N 3.054 124.085 121.300 -0.447 0.000 3.005 162 W HA 0.802 5.462 4.660 -0.000 0.000 0.343 162 W C -1.781 174.387 176.519 -0.585 0.000 1.243 162 W CA -1.889 55.177 57.345 -0.465 0.000 1.186 162 W CB 0.326 29.580 29.460 -0.344 0.000 1.453 162 W HN 0.359 nan 8.180 nan 0.000 0.575 163 F N 0.171 119.876 119.950 -0.409 0.000 2.461 163 F HA 0.684 5.211 4.527 -0.000 0.000 0.332 163 F C 0.786 176.316 175.800 -0.449 0.000 1.073 163 F CA -0.371 57.290 58.000 -0.565 0.000 1.017 163 F CB 1.600 39.944 39.000 -1.092 0.000 1.301 163 F HN 0.184 nan 8.300 nan 0.000 0.492 164 V N -1.344 118.605 119.914 0.059 0.000 5.036 164 V HA 0.173 4.293 4.120 -0.000 0.000 0.136 164 V C -0.462 175.798 176.094 0.276 0.000 1.061 164 V CA -0.189 62.191 62.300 0.132 0.000 1.300 164 V CB 0.602 32.480 31.823 0.091 0.000 1.903 164 V HN 0.567 nan 8.190 nan 0.000 0.543 165 S N 1.102 116.934 115.700 0.220 0.000 2.565 165 S HA 0.615 5.085 4.470 -0.000 0.000 0.290 165 S C -1.073 173.667 174.600 0.233 0.000 1.150 165 S CA -0.219 58.108 58.200 0.211 0.000 1.058 165 S CB 1.597 64.876 63.200 0.131 0.000 1.032 165 S HN 0.568 nan 8.310 nan 0.000 0.510 166 D N 0.749 121.266 120.400 0.194 0.000 2.780 166 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 166 D C 0.653 177.005 176.300 0.088 0.000 1.135 166 D CA -0.640 53.453 54.000 0.154 0.000 0.859 166 D CB 1.538 42.420 40.800 0.137 0.000 1.530 166 D HN 0.452 nan 8.370 nan 0.000 0.493 167 I N 3.051 123.664 120.570 0.072 0.000 2.179 167 I HA -0.215 3.954 4.170 -0.000 0.000 0.242 167 I C 1.837 177.958 176.117 0.006 0.000 1.088 167 I CA 0.938 62.259 61.300 0.035 0.000 1.357 167 I CB 0.208 38.224 38.000 0.027 0.000 1.051 167 I HN 0.485 nan 8.210 nan 0.000 0.409 168 L N 0.296 121.517 121.223 -0.004 0.000 2.349 168 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 168 L C 2.173 179.013 176.870 -0.050 0.000 1.130 168 L CA 0.707 55.517 54.840 -0.049 0.000 0.791 168 L CB -0.926 41.084 42.059 -0.082 0.000 0.918 168 L HN 0.249 nan 8.230 nan 0.000 0.444 169 R N -0.008 120.482 120.500 -0.016 0.000 1.832 169 R HA 0.290 4.630 4.340 -0.000 0.000 0.134 169 R C 1.226 177.515 176.300 -0.017 0.000 0.929 169 R CA 0.358 56.443 56.100 -0.026 0.000 1.715 169 R CB -0.640 29.667 30.300 0.011 0.000 1.392 169 R HN 0.093 nan 8.270 nan 0.000 0.655 170 G N 0.765 109.563 108.800 -0.004 0.000 2.519 170 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.161 170 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.161 170 G C -0.079 174.827 174.900 0.009 0.000 1.671 170 G CA 0.171 45.270 45.100 -0.001 0.000 1.028 170 G HN 0.405 nan 8.290 nan 0.000 0.486 171 D N -0.308 120.103 120.400 0.017 0.000 2.278 171 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 171 D C 1.955 178.272 176.300 0.029 0.000 1.347 171 D CA 0.699 54.711 54.000 0.020 0.000 0.945 171 D CB 0.160 40.973 40.800 0.022 0.000 1.175 171 D HN 0.435 nan 8.370 nan 0.000 0.519 172 S N -0.105 115.611 115.700 0.027 0.000 3.864 172 S HA -0.320 4.150 4.470 -0.000 0.000 0.504 172 S C 0.530 175.156 174.600 0.045 0.000 1.132 172 S CA 0.936 59.154 58.200 0.030 0.000 3.108 172 S CB -1.044 62.173 63.200 0.027 0.000 2.083 172 S HN 0.686 nan 8.310 nan 0.000 0.273 173 Q N 1.418 121.244 119.800 0.044 0.000 2.658 173 Q HA -0.017 4.323 4.340 -0.000 0.000 0.367 173 Q C -1.044 175.000 176.000 0.074 0.000 1.107 173 Q CA 0.869 56.704 55.803 0.052 0.000 1.128 173 Q CB -0.486 28.277 28.738 0.042 0.000 1.099 173 Q HN 0.544 nan 8.270 nan 0.000 0.418 174 T N 4.704 119.311 114.554 0.089 0.000 2.794 174 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 174 T C -1.176 173.586 174.700 0.103 0.000 0.987 174 T CA -0.677 61.507 62.100 0.141 0.000 0.993 174 T CB 1.217 70.196 68.868 0.185 0.000 0.939 174 T HN 0.741 nan 8.240 nan 0.000 0.449 175 E N 2.203 122.457 120.200 0.090 0.000 2.372 175 E HA 0.616 4.966 4.350 -0.000 0.000 0.279 175 E C -1.398 175.084 176.600 -0.196 0.000 0.946 175 E CA -0.798 55.568 56.400 -0.057 0.000 0.769 175 E CB 0.974 30.625 29.700 -0.082 0.000 1.230 175 E HN 0.458 nan 8.360 nan 0.000 0.442 176 I N 1.279 121.606 120.570 -0.404 0.000 2.460 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 176 I C -0.026 175.741 176.117 -0.584 0.000 0.989 176 I CA -1.124 59.809 61.300 -0.612 0.000 1.173 176 I CB 1.605 39.139 38.000 -0.776 0.000 1.338 176 I HN 0.276 nan 8.210 nan 0.000 0.456 177 K N 4.228 124.275 120.400 -0.589 0.000 2.123 177 K HA 0.695 5.015 4.320 -0.000 0.000 0.259 177 K C -1.209 174.806 176.600 -0.975 0.000 0.960 177 K CA -0.750 55.139 56.287 -0.663 0.000 0.872 177 K CB 2.480 34.874 32.500 -0.176 0.000 1.079 177 K HN 0.294 nan 8.250 nan 0.000 0.440 178 V N 2.337 121.753 119.914 -0.830 0.000 2.444 178 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 178 V C -0.490 175.351 176.094 -0.421 0.000 1.022 178 V CA -0.864 61.047 62.300 -0.649 0.000 0.850 178 V CB 1.308 32.863 31.823 -0.446 0.000 0.992 178 V HN 0.674 nan 8.190 nan 0.000 0.426 179 K N 4.403 124.522 120.400 -0.467 0.000 2.473 179 K HA 0.439 4.759 4.320 -0.000 0.000 0.246 179 K C -0.185 176.337 176.600 -0.131 0.000 1.011 179 K CA -0.762 55.378 56.287 -0.245 0.000 0.984 179 K CB 0.900 33.262 32.500 -0.230 0.000 1.250 179 K HN 0.590 nan 8.250 nan 0.000 0.454 180 L N 3.611 124.797 121.223 -0.062 0.000 2.821 180 L HA -0.057 4.283 4.340 -0.000 0.000 0.254 180 L C 1.042 177.904 176.870 -0.013 0.000 1.151 180 L CA 0.229 55.051 54.840 -0.031 0.000 0.937 180 L CB -1.853 40.202 42.059 -0.007 0.000 1.141 180 L HN 0.671 nan 8.230 nan 0.000 0.425 181 N N 1.483 120.177 118.700 -0.010 0.000 2.268 181 N HA -0.335 4.405 4.740 -0.000 0.000 0.180 181 N C 0.856 176.374 175.510 0.013 0.000 0.826 181 N CA 2.493 55.550 53.050 0.012 0.000 0.913 181 N CB -0.506 37.998 38.487 0.027 0.000 1.033 181 N HN 0.727 nan 8.380 nan 0.000 0.919 182 R N -1.270 119.236 120.500 0.010 0.000 2.846 182 R HA 0.736 5.076 4.340 -0.000 0.000 0.263 182 R C -1.483 174.822 176.300 0.009 0.000 1.080 182 R CA -0.966 55.141 56.100 0.012 0.000 0.961 182 R CB 1.155 31.465 30.300 0.016 0.000 1.231 182 R HN 0.075 nan 8.270 nan 0.000 0.465 183 I N 2.059 122.635 120.570 0.010 0.000 2.512 183 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 183 I C -0.267 175.858 176.117 0.012 0.000 1.069 183 I CA -1.059 60.247 61.300 0.010 0.000 1.056 183 I CB 2.073 40.077 38.000 0.007 0.000 1.229 183 I HN 0.412 nan 8.210 nan 0.000 0.429 184 L N 5.269 126.501 121.223 0.014 0.000 2.514 184 L HA -0.011 4.329 4.340 -0.000 0.000 0.280 184 L C 1.476 178.354 176.870 0.013 0.000 1.223 184 L CA 0.081 54.930 54.840 0.016 0.000 0.864 184 L CB 0.232 42.302 42.059 0.019 0.000 1.118 184 L HN 0.648 nan 8.230 nan 0.000 0.494 185 K N 2.610 123.018 120.400 0.012 0.000 2.029 185 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 185 K C 0.569 177.175 176.600 0.010 0.000 1.042 185 K CA 0.872 57.166 56.287 0.010 0.000 0.949 185 K CB -0.272 32.234 32.500 0.010 0.000 0.740 185 K HN 0.709 nan 8.250 nan 0.000 0.442 186 D N 2.443 122.850 120.400 0.012 0.000 2.449 186 D HA -0.094 4.546 4.640 -0.000 0.000 0.278 186 D C -1.013 175.295 176.300 0.012 0.000 1.417 186 D CA 0.325 54.332 54.000 0.012 0.000 1.192 186 D CB -0.791 40.017 40.800 0.014 0.000 1.129 186 D HN 0.567 nan 8.370 nan 0.000 0.539 187 E N 2.350 122.556 120.200 0.010 0.000 2.281 187 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 187 E C 0.633 177.237 176.600 0.007 0.000 0.893 187 E CA -1.272 55.133 56.400 0.010 0.000 0.798 187 E CB 1.007 30.712 29.700 0.010 0.000 1.245 187 E HN 0.414 nan 8.360 nan 0.000 0.410 188 I N -0.864 119.711 120.570 0.007 0.000 3.338 188 I HA -0.148 4.022 4.170 -0.000 0.000 0.354 188 I C -2.080 174.039 176.117 0.003 0.000 1.099 188 I CA -0.775 60.528 61.300 0.005 0.000 1.577 188 I CB -0.474 37.529 38.000 0.004 0.000 1.212 188 I HN 0.421 nan 8.210 nan 0.000 0.482 189 P HA 0.229 nan 4.420 nan 0.000 0.258 189 P C -0.388 176.912 177.300 0.000 0.000 1.214 189 P CA 0.624 63.725 63.100 0.001 0.000 0.872 189 P CB -0.026 31.674 31.700 0.001 0.000 0.890 190 I N 2.501 123.071 120.570 0.000 0.000 2.933 190 I HA 0.244 4.414 4.170 -0.000 0.000 0.306 190 I C 1.169 177.285 176.117 -0.002 0.000 1.516 190 I CA -0.417 60.883 61.300 -0.001 0.000 0.819 190 I CB 0.532 38.532 38.000 -0.001 0.000 2.085 190 I HN 0.503 nan 8.210 nan 0.000 0.621 191 G N 3.110 111.909 108.800 -0.002 0.000 2.583 191 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.292 191 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.292 191 G C 0.880 175.779 174.900 -0.002 0.000 1.203 191 G CA 0.659 45.758 45.100 -0.002 0.000 0.987 191 G HN 0.667 nan 8.290 nan 0.000 0.554 192 E N 2.148 122.347 120.200 -0.002 0.000 2.476 192 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 192 E C 0.408 177.007 176.600 -0.002 0.000 1.064 192 E CA 1.052 57.451 56.400 -0.002 0.000 0.866 192 E CB -0.645 29.053 29.700 -0.003 0.000 0.952 192 E HN 0.600 nan 8.360 nan 0.000 0.492 193 D N 0.000 120.399 120.400 -0.002 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 193 D CB 0.000 40.800 40.800 0.001 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683