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_D 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 -0.180 115.529 115.700 0.015 0.000 2.348 9 S HA 0.053 4.523 4.470 0.000 0.000 0.219 9 S C 1.565 176.180 174.600 0.025 0.000 1.033 9 S CA 1.496 59.705 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 1.483 122.724 121.223 0.030 0.000 2.079 10 L HA -0.080 4.260 4.340 0.000 0.000 0.210 10 L C 2.552 179.458 176.870 0.060 0.000 1.081 10 L CA 1.524 56.391 54.840 0.046 0.000 0.752 10 L CB -0.486 41.604 42.059 0.051 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 K N 0.855 121.286 120.400 0.052 0.000 2.103 11 K HA -0.151 4.170 4.320 0.000 0.000 0.207 11 K C 2.008 178.644 176.600 0.060 0.000 1.048 11 K CA 1.678 58.000 56.287 0.058 0.000 0.930 11 K CB -0.387 32.139 32.500 0.045 0.000 0.716 11 K HN 0.216 nan 8.250 nan 0.000 0.444 12 A N 0.710 123.558 122.820 0.047 0.000 1.933 12 A HA -0.128 4.193 4.320 0.000 0.000 0.218 12 A C 2.253 179.870 177.584 0.055 0.000 1.175 12 A CA 1.786 53.849 52.037 0.044 0.000 0.628 12 A CB -0.603 18.416 19.000 0.030 0.000 0.814 12 A HN 0.571 nan 8.150 nan 0.000 0.444 13 M N -0.029 119.606 119.600 0.058 0.000 2.149 13 M HA -0.085 4.395 4.480 0.000 0.000 0.261 13 M C 1.966 178.321 176.300 0.091 0.000 1.064 13 M CA 1.919 57.257 55.300 0.062 0.000 1.102 13 M CB -0.420 32.212 32.600 0.054 0.000 1.369 13 M HN 0.354 nan 8.290 nan 0.000 0.408 14 G N -0.147 108.723 108.800 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 1.202 176.207 174.900 0.175 0.000 1.168 14 G CA 1.227 46.422 45.100 0.158 0.000 0.771 14 G HN 0.578 nan 8.290 nan 0.000 0.551 15 E N -0.059 120.223 120.200 0.137 0.000 2.046 15 E HA -0.038 4.312 4.350 0.000 0.000 0.190 15 E C 2.454 179.142 176.600 0.146 0.000 0.982 15 E CA 0.765 57.245 56.400 0.134 0.000 0.800 15 E CB -0.087 29.651 29.700 0.063 0.000 0.756 15 E HN 0.228 nan 8.360 nan 0.000 0.449 16 E N 0.653 120.913 120.200 0.100 0.000 2.085 16 E HA -0.178 4.172 4.350 0.000 0.000 0.194 16 E C 1.972 178.627 176.600 0.092 0.000 0.994 16 E CA 0.713 57.161 56.400 0.080 0.000 0.801 16 E CB -0.031 29.699 29.700 0.050 0.000 0.743 16 E HN 0.193 nan 8.360 nan 0.000 0.453 17 I N 0.564 121.188 120.570 0.090 0.000 2.286 17 I HA -0.273 3.897 4.170 0.000 0.000 0.248 17 I C 2.258 178.408 176.117 0.056 0.000 1.115 17 I CA 0.788 62.118 61.300 0.050 0.000 1.392 17 I CB -1.165 36.853 38.000 0.030 0.000 1.065 17 I HN 0.374 nan 8.210 nan 0.000 0.418 18 W N 2.972 124.255 121.300 -0.028 0.000 2.342 18 W HA -0.195 4.466 4.660 0.000 0.000 0.297 18 W C 0.820 177.315 176.519 -0.039 0.000 1.213 18 W CA 0.983 58.304 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 2.130 122.701 120.400 0.284 0.000 2.187 19 K HA 0.022 4.342 4.320 0.000 0.000 0.242 19 K C 0.487 177.119 176.600 0.053 0.000 1.179 19 K CA -0.165 56.231 56.287 0.181 0.000 1.097 19 K CB -0.344 32.245 32.500 0.149 0.000 1.634 19 K HN 0.194 nan 8.250 nan 0.000 0.335 20 N N 0.731 119.421 118.700 -0.016 0.000 3.121 20 N HA 0.171 4.911 4.740 0.000 0.000 0.324 20 N C 0.070 175.549 175.510 -0.051 0.000 1.372 20 N CA -0.571 52.449 53.050 -0.050 0.000 0.671 20 N CB 0.476 38.901 38.487 -0.102 0.000 1.310 20 N HN -0.040 nan 8.380 nan 0.000 0.494 21 K N -0.323 120.034 120.400 -0.071 0.000 3.012 21 K HA 0.235 4.555 4.320 0.000 0.000 0.207 21 K C -1.225 175.331 176.600 -0.073 0.000 1.130 21 K CA -0.083 56.169 56.287 -0.058 0.000 1.021 21 K CB -0.022 32.454 32.500 -0.041 0.000 0.736 21 K HN 0.613 nan 8.250 nan 0.000 0.448 22 T N 1.489 115.978 114.554 -0.108 0.000 3.233 22 T HA 0.141 4.491 4.350 0.000 0.000 0.324 22 T C -0.581 174.015 174.700 -0.173 0.000 0.992 22 T CA -0.429 61.598 62.100 -0.122 0.000 1.414 22 T CB 0.601 69.393 68.868 -0.127 0.000 0.935 22 T HN 0.227 nan 8.240 nan 0.000 0.544 23 E N 2.015 122.138 120.200 -0.128 0.000 2.651 23 E HA -0.008 4.342 4.350 0.000 0.000 0.272 23 E C 0.460 176.955 176.600 -0.176 0.000 1.382 23 E CA 0.206 56.533 56.400 -0.122 0.000 1.231 23 E CB 0.441 30.108 29.700 -0.055 0.000 0.989 23 E HN 0.561 nan 8.360 nan 0.000 0.504 24 K N -0.305 120.031 120.400 -0.107 0.000 2.295 24 K HA 0.709 5.029 4.320 0.000 0.000 0.239 24 K C -0.617 175.970 176.600 -0.022 0.000 0.991 24 K CA -0.738 55.488 56.287 -0.101 0.000 0.845 24 K CB 1.432 33.943 32.500 0.019 0.000 1.197 24 K HN 0.362 nan 8.250 nan 0.000 0.441 25 I N 0.530 121.090 120.570 -0.017 0.000 2.934 25 I HA 0.210 4.380 4.170 0.000 0.000 0.306 25 I C -0.526 175.624 176.117 0.055 0.000 1.110 25 I CA -1.403 59.909 61.300 0.020 0.000 1.019 25 I CB 2.152 40.160 38.000 0.014 0.000 1.227 25 I HN 0.592 nan 8.210 nan 0.000 0.434 26 N N 2.151 120.897 118.700 0.075 0.000 2.454 26 N HA 0.041 4.781 4.740 0.000 0.000 0.260 26 N C 0.847 176.434 175.510 0.127 0.000 1.218 26 N CA 0.265 53.372 53.050 0.095 0.000 0.904 26 N CB 1.328 39.866 38.487 0.085 0.000 1.065 26 N HN 0.607 nan 8.380 nan 0.000 0.462 27 T N 1.613 116.252 114.554 0.140 0.000 2.759 27 T HA -0.125 4.225 4.350 0.000 0.000 0.269 27 T C 1.454 176.300 174.700 0.243 0.000 1.042 27 T CA 0.974 63.191 62.100 0.196 0.000 1.140 27 T CB 0.143 69.119 68.868 0.180 0.000 0.864 27 T HN 0.489 nan 8.240 nan 0.000 0.455 28 E N 0.932 121.240 120.200 0.179 0.000 2.085 28 E HA -0.064 4.286 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 0.707 57.194 56.400 0.146 0.000 0.801 28 E CB -0.448 29.308 29.700 0.093 0.000 0.743 28 E HN 0.434 nan 8.360 nan 0.000 0.453 29 L N 0.111 121.418 121.223 0.139 0.000 2.017 29 L HA -0.179 4.161 4.340 0.000 0.000 0.208 29 L C 2.483 179.458 176.870 0.175 0.000 1.073 29 L CA 1.211 56.127 54.840 0.126 0.000 0.745 29 L CB -0.239 41.890 42.059 0.116 0.000 0.894 29 L HN 0.058 nan 8.230 nan 0.000 0.432 30 F N -0.130 119.862 119.950 0.070 0.000 2.113 30 F HA -0.237 4.291 4.527 0.000 0.000 0.297 30 F C 2.631 178.505 175.800 0.123 0.000 1.103 30 F CA 2.083 60.132 58.000 0.081 0.000 1.248 30 F CB -0.585 38.453 39.000 0.064 0.000 0.999 30 F HN 0.023 nan 8.300 nan 0.000 0.475 31 T N 0.543 115.225 114.554 0.213 0.000 2.788 31 T HA -0.163 4.187 4.350 0.000 0.000 0.268 31 T C 2.136 176.895 174.700 0.098 0.000 1.044 31 T CA 1.762 63.950 62.100 0.147 0.000 1.139 31 T CB -0.454 68.582 68.868 0.279 0.000 0.867 31 T HN 0.336 nan 8.240 nan 0.000 0.454 32 L N 0.558 121.822 121.223 0.068 0.000 2.093 32 L HA -0.052 4.289 4.340 0.000 0.000 0.208 32 L C 2.877 179.744 176.870 -0.004 0.000 1.085 32 L CA 1.592 56.447 54.840 0.025 0.000 0.755 32 L CB -0.693 41.370 42.059 0.006 0.000 0.904 32 L HN 0.367 nan 8.230 nan 0.000 0.435 33 T N -1.698 112.843 114.554 -0.021 0.000 2.788 33 T HA -0.247 4.103 4.350 0.000 0.000 0.268 33 T C 1.657 176.323 174.700 -0.057 0.000 1.044 33 T CA 1.186 63.263 62.100 -0.038 0.000 1.139 33 T CB -0.408 68.438 68.868 -0.037 0.000 0.867 33 T HN 0.251 nan 8.240 nan 0.000 0.454 34 Y N 2.262 122.421 120.300 -0.234 0.000 2.184 34 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 34 Y C 2.605 178.442 175.900 -0.105 0.000 1.129 34 Y CA 0.880 58.842 58.100 -0.231 0.000 1.144 34 Y CB -0.948 37.309 38.460 -0.339 0.000 0.995 34 Y HN 0.183 nan 8.280 nan 0.000 0.513 35 G N -1.305 107.454 108.800 -0.070 0.000 2.442 35 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 35 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 35 G C 1.951 176.789 174.900 -0.103 0.000 1.141 35 G CA 1.145 46.239 45.100 -0.009 0.000 0.763 35 G HN 0.466 nan 8.290 nan 0.000 0.554 36 S N -0.008 115.634 115.700 -0.098 0.000 2.368 36 S HA -0.111 4.359 4.470 0.000 0.000 0.225 36 S C 2.313 176.834 174.600 -0.132 0.000 1.030 36 S CA 1.243 59.390 58.200 -0.089 0.000 0.999 36 S CB -0.230 62.933 63.200 -0.062 0.000 0.844 36 S HN 0.177 nan 8.310 nan 0.000 0.459 37 I N 1.357 121.810 120.570 -0.194 0.000 2.353 37 I HA -0.022 4.148 4.170 0.000 0.000 0.248 37 I C 2.155 178.116 176.117 -0.261 0.000 1.119 37 I CA 0.943 62.124 61.300 -0.200 0.000 1.417 37 I CB -0.474 37.428 38.000 -0.164 0.000 1.078 37 I HN 0.178 nan 8.210 nan 0.000 0.421 38 V N 0.812 120.470 119.914 -0.426 0.000 2.307 38 V HA -0.251 3.869 4.120 0.000 0.000 0.245 38 V C 2.684 178.698 176.094 -0.133 0.000 1.045 38 V CA 1.769 63.856 62.300 -0.355 0.000 1.024 38 V CB -1.383 30.125 31.823 -0.526 0.000 0.651 38 V HN 0.516 nan 8.190 nan 0.000 0.449 39 A N -0.446 122.321 122.820 -0.087 0.000 1.898 39 A HA -0.272 4.048 4.320 0.000 0.000 0.216 39 A C 2.181 179.728 177.584 -0.061 0.000 1.181 39 A CA 2.067 54.084 52.037 -0.033 0.000 0.620 39 A CB -0.573 18.414 19.000 -0.021 0.000 0.819 39 A HN 0.517 nan 8.150 nan 0.000 0.442 40 Q N 0.240 119.985 119.800 -0.092 0.000 2.061 40 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 40 Q C 1.841 177.750 176.000 -0.151 0.000 0.984 40 Q CA 1.855 57.595 55.803 -0.106 0.000 0.846 40 Q CB -0.643 28.030 28.738 -0.107 0.000 0.902 40 Q HN 0.647 nan 8.270 nan 0.000 0.421 41 L N -0.668 120.449 121.223 -0.176 0.000 2.083 41 L HA -0.249 4.091 4.340 0.000 0.000 0.209 41 L C 2.550 179.292 176.870 -0.212 0.000 1.083 41 L CA 1.059 55.739 54.840 -0.267 0.000 0.752 41 L CB -0.573 41.362 42.059 -0.206 0.000 0.899 41 L HN 0.348 nan 8.230 nan 0.000 0.433 42 C N -0.730 118.523 119.300 -0.079 0.000 2.413 42 C HA -0.215 4.245 4.460 0.000 0.000 0.276 42 C C 2.860 177.827 174.990 -0.038 0.000 1.236 42 C CA 0.812 59.832 59.018 0.003 0.000 1.735 42 C CB -0.747 27.037 27.740 0.073 0.000 2.031 42 C HN 0.525 nan 8.230 nan 0.000 0.474 43 Q N 0.708 120.469 119.800 -0.065 0.000 2.096 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 43 Q C 1.647 177.587 176.000 -0.101 0.000 0.982 43 Q CA 1.893 57.656 55.803 -0.066 0.000 0.850 43 Q CB -0.115 28.583 28.738 -0.067 0.000 0.901 43 Q HN 0.611 nan 8.270 nan 0.000 0.422 44 D N -0.767 119.515 120.400 -0.196 0.000 2.123 44 D HA -0.178 4.462 4.640 0.000 0.000 0.196 44 D C 0.577 176.777 176.300 -0.166 0.000 0.992 44 D CA 1.297 55.126 54.000 -0.285 0.000 0.833 44 D CB -0.147 40.304 40.800 -0.581 0.000 0.954 44 D HN 0.458 nan 8.370 nan 0.000 0.455 45 Y N -0.051 120.174 120.300 -0.126 0.000 2.583 45 Y HA 0.118 4.668 4.550 0.000 0.000 0.294 45 Y C 0.181 175.990 175.900 -0.152 0.000 1.170 45 Y CA -0.573 57.447 58.100 -0.134 0.000 1.265 45 Y CB 0.148 38.525 38.460 -0.139 0.000 1.119 45 Y HN -0.136 nan 8.280 nan 0.000 0.522 46 E N 1.671 121.875 120.200 0.007 0.000 2.297 46 E HA -0.297 4.053 4.350 0.000 0.000 0.228 46 E C 0.010 176.514 176.600 -0.161 0.000 1.213 46 E CA 0.253 56.618 56.400 -0.059 0.000 0.712 46 E CB -0.814 28.854 29.700 -0.052 0.000 1.202 46 E HN 0.517 nan 8.360 nan 0.000 0.376 47 R N -0.927 119.465 120.500 -0.179 0.000 3.741 47 R HA -0.238 4.102 4.340 0.000 0.000 0.292 47 R C -0.210 175.423 176.300 -1.111 0.000 1.176 47 R CA 1.070 56.894 56.100 -0.460 0.000 0.794 47 R CB -1.469 28.663 30.300 -0.280 0.000 1.213 47 R HN 0.395 nan 8.270 nan 0.000 0.494 48 D N 0.639 120.703 120.400 -0.561 0.000 2.982 48 D HA 0.016 4.656 4.640 0.000 0.000 0.238 48 D C 1.164 177.242 176.300 -0.371 0.000 1.168 48 D CA -0.284 53.418 54.000 -0.498 0.000 0.947 48 D CB -0.591 40.057 40.800 -0.253 0.000 1.147 48 D HN 0.262 nan 8.370 nan 0.000 0.450 49 F N 0.500 120.457 119.950 0.011 0.000 2.074 49 F HA -0.423 4.105 4.527 0.000 0.000 0.289 49 F C 2.224 178.030 175.800 0.009 0.000 1.055 49 F CA 1.482 59.485 58.000 0.006 0.000 1.286 49 F CB -1.069 37.906 39.000 -0.041 0.000 0.999 49 F HN 0.257 nan 8.300 nan 0.000 0.492 50 N N 0.727 119.489 118.700 0.103 0.000 2.069 50 N HA -0.208 4.532 4.740 0.000 0.000 0.191 50 N C 1.677 177.233 175.510 0.078 0.000 1.031 50 N CA 1.833 54.928 53.050 0.075 0.000 0.852 50 N CB -0.323 38.181 38.487 0.028 0.000 1.018 50 N HN 0.330 nan 8.380 nan 0.000 0.423 51 K N -0.396 119.999 120.400 -0.009 0.000 2.103 51 K HA -0.057 4.264 4.320 0.000 0.000 0.207 51 K C 1.767 178.449 176.600 0.136 0.000 1.048 51 K CA 0.898 57.138 56.287 -0.079 0.000 0.930 51 K CB -0.123 32.121 32.500 -0.427 0.000 0.716 51 K HN 0.042 nan 8.250 nan 0.000 0.444 52 V N 2.224 122.288 119.914 0.249 0.000 2.332 52 V HA -0.304 3.816 4.120 0.000 0.000 0.248 52 V C 1.854 178.124 176.094 0.294 0.000 1.055 52 V CA 1.851 64.343 62.300 0.320 0.000 1.038 52 V CB -0.491 31.470 31.823 0.230 0.000 0.651 52 V HN 0.446 nan 8.190 nan 0.000 0.450 53 N N -0.046 118.816 118.700 0.270 0.000 2.069 53 N HA -0.189 4.552 4.740 0.000 0.000 0.191 53 N C 1.577 177.301 175.510 0.356 0.000 1.031 53 N CA 1.785 55.034 53.050 0.330 0.000 0.852 53 N CB -0.404 38.320 38.487 0.395 0.000 1.018 53 N HN 0.541 nan 8.380 nan 0.000 0.423 54 D N 0.166 120.745 120.400 0.298 0.000 2.097 54 D HA -0.161 4.479 4.640 0.000 0.000 0.195 54 D C 1.798 178.224 176.300 0.210 0.000 0.989 54 D CA 0.950 55.093 54.000 0.240 0.000 0.827 54 D CB -0.249 40.634 40.800 0.139 0.000 0.966 54 D HN 0.401 nan 8.370 nan 0.000 0.456 55 H N 0.907 120.086 119.070 0.182 0.000 2.389 55 H HA 0.015 4.571 4.556 0.000 0.000 0.299 55 H C 2.448 177.884 175.328 0.179 0.000 1.081 55 H CA 0.561 56.731 56.048 0.203 0.000 1.345 55 H CB -0.018 29.988 29.762 0.407 0.000 1.393 55 H HN 0.118 nan 8.280 nan 0.000 0.520 56 L N -0.141 121.274 121.223 0.320 0.000 2.093 56 L HA -0.223 4.117 4.340 0.000 0.000 0.208 56 L C 2.582 179.618 176.870 0.276 0.000 1.085 56 L CA 1.361 56.361 54.840 0.268 0.000 0.755 56 L CB -0.649 41.567 42.059 0.261 0.000 0.904 56 L HN 0.358 nan 8.230 nan 0.000 0.435 57 Y N 0.366 120.759 120.300 0.156 0.000 2.145 57 Y HA -0.332 4.219 4.550 0.000 0.000 0.286 57 Y C 2.947 178.905 175.900 0.098 0.000 1.145 57 Y CA 1.335 59.517 58.100 0.135 0.000 1.148 57 Y CB 0.055 38.601 38.460 0.143 0.000 0.981 57 Y HN 0.306 nan 8.280 nan 0.000 0.507 58 S N 0.521 116.174 115.700 -0.078 0.000 2.382 58 S HA -0.318 4.152 4.470 0.000 0.000 0.228 58 S C 2.039 176.637 174.600 -0.002 0.000 1.027 58 S CA 1.492 59.585 58.200 -0.178 0.000 0.991 58 S CB -0.715 62.335 63.200 -0.250 0.000 0.823 58 S HN 0.694 nan 8.310 nan 0.000 0.469 59 M N 1.623 121.218 119.600 -0.008 0.000 2.086 59 M HA 0.055 4.536 4.480 0.000 0.000 0.261 59 M C 2.282 178.648 176.300 0.109 0.000 1.067 59 M CA 1.823 57.141 55.300 0.031 0.000 1.116 59 M CB -0.826 31.803 32.600 0.049 0.000 1.348 59 M HN 0.519 nan 8.290 nan 0.000 0.407 60 G N -1.206 107.697 108.800 0.172 0.000 2.422 60 G HA2 -0.303 3.658 3.960 0.000 0.000 0.218 60 G HA3 -0.303 3.658 3.960 0.000 0.000 0.218 60 G C 1.296 176.297 174.900 0.169 0.000 1.146 60 G CA 1.001 46.200 45.100 0.165 0.000 0.769 60 G HN 0.627 nan 8.290 nan 0.000 0.547 61 Y N 1.998 122.365 120.300 0.112 0.000 2.163 61 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 61 Y C 2.598 178.513 175.900 0.025 0.000 1.136 61 Y CA 1.893 60.041 58.100 0.081 0.000 1.147 61 Y CB -0.196 38.299 38.460 0.060 0.000 0.987 61 Y HN 0.137 nan 8.280 nan 0.000 0.509 62 N N 0.784 119.550 118.700 0.110 0.000 2.149 62 N HA -0.190 4.551 4.740 0.000 0.000 0.188 62 N C 1.813 177.274 175.510 -0.082 0.000 1.019 62 N CA 1.940 54.988 53.050 -0.003 0.000 0.857 62 N CB -0.408 38.123 38.487 0.074 0.000 0.997 62 N HN 0.489 nan 8.380 nan 0.000 0.426 63 I N 0.161 120.709 120.570 -0.036 0.000 2.202 63 I HA -0.120 4.050 4.170 0.000 0.000 0.242 63 I C 2.349 178.411 176.117 -0.092 0.000 1.091 63 I CA 1.155 62.433 61.300 -0.036 0.000 1.368 63 I CB -0.537 37.465 38.000 0.003 0.000 1.058 63 I HN 0.143 nan 8.210 nan 0.000 0.410 64 G N -0.106 108.616 108.800 -0.131 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 1.689 176.468 174.900 -0.203 0.000 1.141 64 G CA 0.981 45.980 45.100 -0.168 0.000 0.763 64 G HN 0.406 nan 8.290 nan 0.000 0.554 65 C N 0.188 119.306 119.300 -0.303 0.000 2.453 65 C HA 0.036 4.496 4.460 0.000 0.000 0.277 65 C C 3.002 177.916 174.990 -0.127 0.000 1.262 65 C CA 0.824 59.686 59.018 -0.260 0.000 1.718 65 C CB -0.814 26.708 27.740 -0.363 0.000 2.031 65 C HN 0.481 nan 8.230 nan 0.000 0.480 66 R N 0.430 120.869 120.500 -0.101 0.000 2.092 66 R HA -0.069 4.271 4.340 0.000 0.000 0.231 66 R C 2.038 178.332 176.300 -0.011 0.000 1.119 66 R CA 0.911 56.986 56.100 -0.040 0.000 0.970 66 R CB -0.550 29.735 30.300 -0.025 0.000 0.864 66 R HN 0.394 nan 8.270 nan 0.000 0.440 67 L N 1.500 122.703 121.223 -0.033 0.000 2.079 67 L HA -0.139 4.202 4.340 0.000 0.000 0.210 67 L C 1.882 178.776 176.870 0.041 0.000 1.081 67 L CA 1.566 56.397 54.840 -0.016 0.000 0.752 67 L CB -0.200 41.774 42.059 -0.142 0.000 0.896 67 L HN 0.110 nan 8.230 nan 0.000 0.433 68 I N -1.255 119.328 120.570 0.022 0.000 2.264 68 I HA -0.220 3.951 4.170 0.000 0.000 0.248 68 I C 2.185 178.390 176.117 0.147 0.000 1.111 68 I CA 1.180 62.545 61.300 0.110 0.000 1.382 68 I CB -1.005 37.034 38.000 0.066 0.000 1.060 68 I HN 0.204 nan 8.210 nan 0.000 0.418 69 E N 1.080 121.331 120.200 0.085 0.000 2.118 69 E HA -0.261 4.089 4.350 0.000 0.000 0.195 69 E C 1.724 178.380 176.600 0.094 0.000 0.992 69 E CA 1.488 57.928 56.400 0.066 0.000 0.804 69 E CB -0.604 29.120 29.700 0.039 0.000 0.741 69 E HN 0.640 nan 8.360 nan 0.000 0.458 70 D N -0.057 120.437 120.400 0.157 0.000 2.097 70 D HA -0.128 4.513 4.640 0.000 0.000 0.197 70 D C 1.806 178.281 176.300 0.293 0.000 0.984 70 D CA 0.565 54.688 54.000 0.204 0.000 0.826 70 D CB -0.048 40.938 40.800 0.310 0.000 0.973 70 D HN 0.081 nan 8.370 nan 0.000 0.460 71 F N 1.107 121.228 119.950 0.285 0.000 2.113 71 F HA -0.138 4.389 4.527 0.000 0.000 0.297 71 F C 2.061 177.939 175.800 0.130 0.000 1.103 71 F CA 0.765 58.946 58.000 0.301 0.000 1.248 71 F CB -0.458 38.703 39.000 0.268 0.000 0.999 71 F HN -0.083 nan 8.300 nan 0.000 0.475 72 L N 0.510 121.686 121.223 -0.078 0.000 2.056 72 L HA -0.068 4.272 4.340 0.000 0.000 0.207 72 L C 2.725 179.491 176.870 -0.174 0.000 1.078 72 L CA 1.948 56.662 54.840 -0.210 0.000 0.749 72 L CB -1.740 40.291 42.059 -0.046 0.000 0.901 72 L HN 0.230 nan 8.230 nan 0.000 0.433 73 A N -0.998 121.775 122.820 -0.079 0.000 1.930 73 A HA -0.207 4.113 4.320 0.000 0.000 0.217 73 A C 2.459 179.987 177.584 -0.095 0.000 1.175 73 A CA 1.459 53.455 52.037 -0.069 0.000 0.627 73 A CB -0.443 18.540 19.000 -0.029 0.000 0.815 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 R N 0.330 120.769 120.500 -0.102 0.000 2.091 74 R HA -0.086 4.254 4.340 0.000 0.000 0.238 74 R C 0.152 176.359 176.300 -0.155 0.000 1.136 74 R CA 1.886 57.917 56.100 -0.115 0.000 0.959 74 R CB -0.281 29.960 30.300 -0.099 0.000 0.856 74 R HN 0.528 nan 8.270 nan 0.000 0.437 75 T N -2.543 111.856 114.554 -0.259 0.000 3.135 75 T HA 0.667 5.017 4.350 0.000 0.000 0.357 75 T C -0.477 174.059 174.700 -0.273 0.000 1.112 75 T CA -0.455 61.495 62.100 -0.251 0.000 1.290 75 T CB 1.201 69.900 68.868 -0.280 0.000 1.018 75 T HN 0.273 nan 8.240 nan 0.000 0.527 76 A N 4.185 126.904 122.820 -0.169 0.000 2.565 76 A HA 0.603 4.923 4.320 0.000 0.000 0.237 76 A C 0.023 177.531 177.584 -0.127 0.000 1.053 76 A CA 0.082 52.038 52.037 -0.135 0.000 0.755 76 A CB -0.028 18.922 19.000 -0.084 0.000 0.980 76 A HN 0.932 nan 8.150 nan 0.000 0.506 77 L N 2.307 123.461 121.223 -0.114 0.000 2.502 77 L HA 0.538 4.879 4.340 0.000 0.000 0.253 77 L C -2.032 174.817 176.870 -0.035 0.000 1.070 77 L CA -1.776 53.021 54.840 -0.071 0.000 0.871 77 L CB 2.320 44.335 42.059 -0.073 0.000 1.487 77 L HN 0.673 nan 8.230 nan 0.000 0.408 78 P HA 0.240 nan 4.420 nan 0.000 0.279 78 P C -1.340 175.963 177.300 0.006 0.000 1.239 78 P CA -0.657 62.439 63.100 -0.006 0.000 0.789 78 P CB 0.622 32.319 31.700 -0.004 0.000 0.933 79 R N 1.416 121.919 120.500 0.005 0.000 2.435 79 R HA 0.246 4.586 4.340 0.000 0.000 0.325 79 R C 0.014 176.320 176.300 0.010 0.000 1.149 79 R CA -0.563 55.545 56.100 0.013 0.000 0.995 79 R CB -1.396 28.909 30.300 0.008 0.000 1.008 79 R HN 0.326 nan 8.270 nan 0.000 0.470 80 C N 3.162 122.473 119.300 0.017 0.000 2.522 80 C HA -0.056 4.404 4.460 0.000 0.000 0.394 80 C C 1.837 176.825 174.990 -0.003 0.000 1.359 80 C CA -0.367 58.656 59.018 0.008 0.000 1.667 80 C CB 0.047 27.794 27.740 0.011 0.000 2.595 80 C HN 0.780 nan 8.230 nan 0.000 0.604 81 E N 1.387 121.580 120.200 -0.011 0.000 2.051 81 E HA 0.001 4.351 4.350 0.000 0.000 0.189 81 E C 0.756 177.344 176.600 -0.019 0.000 0.979 81 E CA 1.188 57.579 56.400 -0.016 0.000 0.803 81 E CB 0.012 29.698 29.700 -0.023 0.000 0.761 81 E HN 0.695 nan 8.360 nan 0.000 0.451 82 N N -1.055 117.629 118.700 -0.027 0.000 3.316 82 N HA 0.065 4.806 4.740 0.000 0.000 0.300 82 N C 0.583 176.075 175.510 -0.031 0.000 1.567 82 N CA -0.504 52.529 53.050 -0.028 0.000 0.821 82 N CB 0.898 39.362 38.487 -0.039 0.000 1.748 82 N HN -0.084 nan 8.380 nan 0.000 0.603 83 L N 1.693 122.904 121.223 -0.019 0.000 2.083 83 L HA -0.060 4.280 4.340 0.000 0.000 0.209 83 L C 1.820 178.671 176.870 -0.032 0.000 1.083 83 L CA 1.750 56.576 54.840 -0.023 0.000 0.752 83 L CB -0.498 41.601 42.059 0.068 0.000 0.899 83 L HN 0.482 nan 8.230 nan 0.000 0.433 84 V N -0.489 119.397 119.914 -0.046 0.000 2.287 84 V HA -0.280 3.841 4.120 0.000 0.000 0.248 84 V C 2.636 178.685 176.094 -0.075 0.000 1.053 84 V CA 2.060 64.291 62.300 -0.114 0.000 1.027 84 V CB -0.978 30.715 31.823 -0.217 0.000 0.646 84 V HN 0.419 nan 8.190 nan 0.000 0.447 85 K N 0.686 121.048 120.400 -0.063 0.000 2.025 85 K HA -0.109 4.211 4.320 0.000 0.000 0.207 85 K C 2.182 178.765 176.600 -0.028 0.000 1.049 85 K CA 2.117 58.381 56.287 -0.039 0.000 0.933 85 K CB -0.876 31.607 32.500 -0.029 0.000 0.714 85 K HN 0.492 nan 8.250 nan 0.000 0.438 86 T N 0.152 114.683 114.554 -0.040 0.000 2.770 86 T HA -0.124 4.226 4.350 0.000 0.000 0.263 86 T C 1.892 176.550 174.700 -0.071 0.000 1.039 86 T CA 1.613 63.692 62.100 -0.034 0.000 1.142 86 T CB -0.477 68.371 68.868 -0.034 0.000 0.868 86 T HN 0.508 nan 8.240 nan 0.000 0.435 87 S N 1.719 117.318 115.700 -0.167 0.000 2.359 87 S HA -0.175 4.295 4.470 0.000 0.000 0.224 87 S C 2.034 176.577 174.600 -0.096 0.000 1.035 87 S CA 1.517 59.553 58.200 -0.273 0.000 1.018 87 S CB -0.511 62.092 63.200 -0.995 0.000 0.876 87 S HN 0.643 nan 8.310 nan 0.000 0.448 88 E N 0.579 120.750 120.200 -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 0.988 57.394 56.400 0.010 0.000 0.806 88 E CB -0.106 29.604 29.700 0.017 0.000 0.750 88 E HN 0.423 nan 8.360 nan 0.000 0.458 89 V N 1.020 120.939 119.914 0.009 0.000 2.307 89 V HA -0.231 3.889 4.120 0.000 0.000 0.245 89 V C 2.371 178.475 176.094 0.018 0.000 1.045 89 V CA 1.407 63.737 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 0.318 nan 8.190 nan 0.000 0.449 90 L N 0.509 121.694 121.223 -0.062 0.000 2.017 90 L HA -0.140 4.200 4.340 0.000 0.000 0.208 90 L C 2.779 179.477 176.870 -0.287 0.000 1.073 90 L CA 2.537 57.253 54.840 -0.205 0.000 0.745 90 L CB -0.657 41.265 42.059 -0.227 0.000 0.894 90 L HN 0.529 nan 8.230 nan 0.000 0.432 91 S N -1.175 114.405 115.700 -0.200 0.000 2.357 91 S HA -0.143 4.327 4.470 0.000 0.000 0.221 91 S C 1.982 176.553 174.600 -0.049 0.000 1.031 91 S CA 0.769 58.841 58.200 -0.212 0.000 0.982 91 S CB -0.392 62.752 63.200 -0.093 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 0.016 0.000 2.031 92 K HA 0.098 4.418 4.320 0.000 0.000 0.205 92 K C 2.487 179.158 176.600 0.120 0.000 1.049 92 K CA 1.075 57.405 56.287 0.073 0.000 0.939 92 K CB -1.459 31.083 32.500 0.070 0.000 0.717 92 K HN 0.458 nan 8.250 nan 0.000 0.438 93 C N 1.031 120.410 119.300 0.131 0.000 2.476 93 C HA 0.057 4.517 4.460 0.000 0.000 0.278 93 C C 2.982 178.150 174.990 0.297 0.000 1.274 93 C CA 0.940 60.092 59.018 0.223 0.000 1.713 93 C CB -0.832 27.086 27.740 0.296 0.000 2.039 93 C HN 0.580 nan 8.230 nan 0.000 0.484 94 A N -0.567 122.339 122.820 0.145 0.000 1.872 94 A HA -0.042 4.278 4.320 0.000 0.000 0.214 94 A C 1.852 179.748 177.584 0.519 0.000 1.187 94 A CA 1.390 53.492 52.037 0.108 0.000 0.614 94 A CB -0.749 17.993 19.000 -0.429 0.000 0.826 94 A HN 0.484 nan 8.150 nan 0.000 0.442 95 F N 0.139 120.132 119.950 0.072 0.000 2.206 95 F HA -0.006 4.521 4.527 0.000 0.000 0.298 95 F C 2.157 178.055 175.800 0.164 0.000 1.090 95 F CA 1.447 59.509 58.000 0.103 0.000 1.323 95 F CB -0.585 38.438 39.000 0.037 0.000 1.028 95 F HN 0.146 nan 8.300 nan 0.000 0.492 96 K N 0.969 121.584 120.400 0.359 0.000 2.097 96 K HA -0.096 4.224 4.320 0.000 0.000 0.206 96 K C 1.860 178.635 176.600 0.293 0.000 1.049 96 K CA 1.310 57.788 56.287 0.319 0.000 0.933 96 K CB -0.564 32.098 32.500 0.270 0.000 0.717 96 K HN 0.253 nan 8.250 nan 0.000 0.442 97 I N -0.798 119.896 120.570 0.208 0.000 2.286 97 I HA -0.173 3.997 4.170 0.000 0.000 0.245 97 I C 1.444 177.335 176.117 -0.377 0.000 1.104 97 I CA 1.100 62.346 61.300 -0.091 0.000 1.397 97 I CB -0.230 37.681 38.000 -0.148 0.000 1.072 97 I HN -0.011 nan 8.210 nan 0.000 0.417 98 F N 0.694 120.594 119.950 -0.084 0.000 2.530 98 F HA 0.295 4.822 4.527 0.000 0.000 0.292 98 F C 0.841 176.484 175.800 -0.262 0.000 1.109 98 F CA 0.424 58.309 58.000 -0.192 0.000 1.450 98 F CB -0.092 38.809 39.000 -0.165 0.000 1.114 98 F HN -0.177 nan 8.300 nan 0.000 0.560 99 L N -1.328 119.893 121.223 -0.002 0.000 2.359 99 L HA 0.348 4.689 4.340 0.000 0.000 0.256 99 L C -0.087 176.885 176.870 0.171 0.000 1.026 99 L CA -0.757 54.063 54.840 -0.034 0.000 0.828 99 L CB 1.769 43.745 42.059 -0.138 0.000 1.406 99 L HN -0.244 nan 8.230 nan 0.000 0.413 100 N N 0.921 119.771 118.700 0.250 0.000 2.597 100 N HA 0.308 5.049 4.740 0.000 0.000 0.269 100 N C -1.057 174.560 175.510 0.178 0.000 1.204 100 N CA -0.296 52.962 53.050 0.346 0.000 0.947 100 N CB 0.018 38.640 38.487 0.225 0.000 1.258 100 N HN 0.426 nan 8.380 nan 0.000 0.508 101 I N -2.056 118.621 120.570 0.177 0.000 2.646 101 I HA 0.496 4.667 4.170 0.000 0.000 0.299 101 I C -0.263 176.002 176.117 0.246 0.000 1.036 101 I CA -1.081 60.321 61.300 0.169 0.000 1.074 101 I CB 1.812 39.891 38.000 0.133 0.000 1.258 101 I HN -0.095 nan 8.210 nan 0.000 0.430 102 T N 1.539 116.209 114.554 0.193 0.000 3.077 102 T HA 0.550 4.900 4.350 0.000 0.000 0.359 102 T C -2.711 172.064 174.700 0.125 0.000 1.108 102 T CA -1.241 60.962 62.100 0.172 0.000 1.170 102 T CB 0.766 69.709 68.868 0.124 0.000 1.045 102 T HN 0.650 nan 8.240 nan 0.000 0.505 103 P HA 0.182 nan 4.420 nan 0.000 0.271 103 P C -0.531 176.794 177.300 0.040 0.000 1.220 103 P CA -0.350 62.793 63.100 0.070 0.000 0.768 103 P CB 0.652 32.380 31.700 0.047 0.000 0.848 104 N N 5.282 124.011 118.700 0.047 0.000 2.415 104 N HA 0.064 4.804 4.740 0.000 0.000 0.250 104 N C 0.755 176.305 175.510 0.066 0.000 1.127 104 N CA -0.513 52.572 53.050 0.060 0.000 0.945 104 N CB 0.436 38.959 38.487 0.061 0.000 1.196 104 N HN 0.322 nan 8.380 nan 0.000 0.499 105 I N 0.063 120.693 120.570 0.101 0.000 2.996 105 I HA 0.038 4.208 4.170 0.000 0.000 0.311 105 I C -0.367 175.847 176.117 0.162 0.000 1.219 105 I CA 0.460 61.855 61.300 0.157 0.000 1.452 105 I CB -0.994 37.189 38.000 0.304 0.000 1.319 105 I HN 0.475 nan 8.210 nan 0.000 0.564 106 T N 3.831 118.415 114.554 0.050 0.000 2.661 106 T HA 0.262 4.612 4.350 0.000 0.000 0.305 106 T C -0.095 174.563 174.700 -0.070 0.000 1.441 106 T CA -0.638 61.508 62.100 0.077 0.000 0.999 106 T CB 0.801 69.712 68.868 0.072 0.000 1.650 106 T HN 0.944 nan 8.240 nan 0.000 0.489 107 N N 0.684 119.419 118.700 0.058 0.000 2.573 107 N HA -0.144 4.597 4.740 0.000 0.000 0.280 107 N C -1.437 174.073 175.510 -0.001 0.000 1.187 107 N CA 0.462 53.540 53.050 0.046 0.000 0.717 107 N CB -0.511 37.968 38.487 -0.013 0.000 0.899 107 N HN 0.530 nan 8.380 nan 0.000 0.546 108 W N 1.207 122.564 121.300 0.096 0.000 2.359 108 W HA 0.441 5.101 4.660 0.000 0.000 0.344 108 W C 1.058 177.635 176.519 0.097 0.000 1.170 108 W CA -0.298 57.108 57.345 0.101 0.000 1.296 108 W CB 1.031 30.530 29.460 0.066 0.000 1.197 108 W HN 0.272 nan 8.180 nan 0.000 0.618 109 S N 1.579 117.478 115.700 0.333 0.000 2.509 109 S HA 0.185 4.655 4.470 0.000 0.000 0.297 109 S C 1.272 175.964 174.600 0.153 0.000 1.118 109 S CA -0.741 57.574 58.200 0.191 0.000 1.074 109 S CB 0.302 63.505 63.200 0.006 0.000 1.038 109 S HN 0.578 nan 8.310 nan 0.000 0.498 110 H N 5.202 124.350 119.070 0.130 0.000 2.287 110 H HA -0.169 4.387 4.556 0.000 0.000 0.292 110 H C 1.446 176.825 175.328 0.085 0.000 1.068 110 H CA 2.108 58.210 56.048 0.091 0.000 1.192 110 H CB -1.679 28.122 29.762 0.066 0.000 1.360 110 H HN 0.803 nan 8.280 nan 0.000 0.516 111 N N 2.948 121.511 118.700 -0.228 0.000 2.661 111 N HA -0.236 4.504 4.740 0.000 0.000 0.196 111 N C 0.785 176.275 175.510 -0.034 0.000 1.129 111 N CA 1.595 54.579 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 0.801 nan 8.380 nan 0.000 0.450 112 K N -1.526 118.884 120.400 0.017 0.000 3.088 112 K HA -0.201 4.120 4.320 0.000 0.000 0.273 112 K C -0.810 175.852 176.600 0.103 0.000 1.111 112 K CA 1.630 57.981 56.287 0.107 0.000 0.803 112 K CB -1.840 30.693 32.500 0.055 0.000 1.226 112 K HN 0.066 nan 8.250 nan 0.000 0.485 113 D N 0.234 120.656 120.400 0.037 0.000 2.350 113 D HA 0.075 4.716 4.640 0.000 0.000 0.213 113 D C 0.029 176.344 176.300 0.025 0.000 1.031 113 D CA 0.802 54.813 54.000 0.019 0.000 0.861 113 D CB 0.593 41.382 40.800 -0.019 0.000 0.926 113 D HN 0.480 nan 8.370 nan 0.000 0.520 114 T N -0.344 114.245 114.554 0.058 0.000 2.802 114 T HA 0.523 4.874 4.350 0.000 0.000 0.311 114 T C -1.120 173.549 174.700 -0.051 0.000 1.405 114 T CA -0.872 61.232 62.100 0.007 0.000 1.016 114 T CB 1.972 70.819 68.868 -0.035 0.000 1.352 114 T HN 0.052 nan 8.240 nan 0.000 0.498 115 F N -1.349 118.263 119.950 -0.563 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 -0.564 0.000 1.126 115 F CA -1.030 56.454 58.000 -0.860 0.000 0.959 115 F CB 0.951 38.877 39.000 -1.789 0.000 1.297 115 F HN 0.455 nan 8.300 nan 0.000 0.441 116 S N 1.815 117.128 115.700 -0.644 0.000 2.654 116 S HA 0.598 5.068 4.470 0.000 0.000 0.283 116 S C -0.156 174.090 174.600 -0.591 0.000 1.180 116 S CA -0.811 57.041 58.200 -0.580 0.000 1.021 116 S CB 1.580 64.614 63.200 -0.278 0.000 1.018 116 S HN 0.673 nan 8.310 nan 0.000 0.532 117 L N 2.141 123.055 121.223 -0.514 0.000 3.108 117 L HA 0.385 4.725 4.340 0.000 0.000 0.251 117 L C -0.346 176.420 176.870 -0.173 0.000 1.315 117 L CA -0.213 54.412 54.840 -0.359 0.000 1.048 117 L CB -0.310 41.491 42.059 -0.429 0.000 1.432 117 L HN 0.592 nan 8.230 nan 0.000 0.543 118 I N 1.580 122.077 120.570 -0.122 0.000 3.153 118 I HA -0.203 3.967 4.170 0.000 0.000 0.330 118 I C -0.155 175.964 176.117 0.003 0.000 1.198 118 I CA 0.824 62.101 61.300 -0.038 0.000 1.475 118 I CB 0.261 38.253 38.000 -0.014 0.000 1.295 118 I HN 0.188 nan 8.210 nan 0.000 0.540 119 L N 6.256 127.502 121.223 0.039 0.000 2.424 119 L HA 0.402 4.743 4.340 0.000 0.000 0.258 119 L C -0.419 176.494 176.870 0.072 0.000 0.995 119 L CA -0.111 54.770 54.840 0.069 0.000 0.821 119 L CB 1.899 44.019 42.059 0.102 0.000 1.383 119 L HN 0.600 nan 8.230 nan 0.000 0.410 120 D N 0.292 120.733 120.400 0.068 0.000 3.032 120 D HA 0.143 4.783 4.640 0.000 0.000 0.280 120 D C -0.451 175.884 176.300 0.059 0.000 1.381 120 D CA 0.476 54.510 54.000 0.055 0.000 1.068 120 D CB 0.453 41.279 40.800 0.043 0.000 1.148 120 D HN 0.689 nan 8.370 nan 0.000 0.401 121 E N 1.069 121.306 120.200 0.062 0.000 2.029 121 E HA 0.139 4.489 4.350 0.000 0.000 0.276 121 E C -0.814 175.835 176.600 0.081 0.000 1.163 121 E CA -0.092 56.345 56.400 0.062 0.000 0.909 121 E CB 0.411 30.146 29.700 0.058 0.000 1.046 121 E HN 0.108 nan 8.360 nan 0.000 0.406 122 N N 5.061 123.813 118.700 0.087 0.000 2.800 122 N HA 0.134 4.874 4.740 0.000 0.000 0.240 122 N C -1.877 173.711 175.510 0.129 0.000 1.096 122 N CA -2.438 50.678 53.050 0.111 0.000 0.877 122 N CB 0.898 39.467 38.487 0.136 0.000 1.138 122 N HN 0.163 nan 8.380 nan 0.000 0.509 123 P HA -0.175 nan 4.420 nan 0.000 0.216 123 P C 1.472 178.925 177.300 0.254 0.000 1.150 123 P CA 0.472 63.685 63.100 0.188 0.000 0.837 123 P CB 0.492 32.301 31.700 0.183 0.000 0.786 124 L N -0.851 120.510 121.223 0.230 0.000 2.450 124 L HA -0.041 4.299 4.340 0.000 0.000 0.225 124 L C 1.083 178.200 176.870 0.413 0.000 1.145 124 L CA 1.555 56.519 54.840 0.206 0.000 0.801 124 L CB -0.944 41.118 42.059 0.004 0.000 0.924 124 L HN 0.050 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 0.217 4.537 4.320 0.000 0.000 0.238 125 A C 0.649 178.325 177.584 0.153 0.000 1.140 125 A CA -0.385 51.838 52.037 0.310 0.000 0.980 125 A CB -0.472 18.692 19.000 0.273 0.000 1.371 125 A HN 0.151 nan 8.150 nan 0.000 0.700 126 D N -0.056 120.467 120.400 0.204 0.000 2.264 126 D HA -0.006 4.634 4.640 0.000 0.000 0.208 126 D C -0.450 175.683 176.300 -0.278 0.000 0.966 126 D CA 1.506 55.518 54.000 0.019 0.000 0.864 126 D CB 0.131 41.002 40.800 0.117 0.000 0.933 126 D HN 0.521 nan 8.370 nan 0.000 0.499 127 F N 0.221 120.169 119.950 -0.004 0.000 2.403 127 F HA 0.180 4.707 4.527 0.000 0.000 0.355 127 F C 0.437 176.169 175.800 -0.113 0.000 1.119 127 F CA -0.937 57.039 58.000 -0.040 0.000 1.007 127 F CB 1.812 40.800 39.000 -0.019 0.000 1.194 127 F HN -0.396 nan 8.300 nan 0.000 0.443 128 V N 4.110 123.994 119.914 -0.050 0.000 1.959 128 V HA 0.055 4.175 4.120 0.000 0.000 0.242 128 V C 0.471 176.518 176.094 -0.078 0.000 1.613 128 V CA 0.342 62.581 62.300 -0.101 0.000 1.566 128 V CB -0.561 31.203 31.823 -0.099 0.000 1.547 128 V HN 0.674 nan 8.190 nan 0.000 0.503 129 E N 4.165 124.311 120.200 -0.091 0.000 2.325 129 E HA 0.216 4.567 4.350 0.000 0.000 0.295 129 E C -0.317 176.217 176.600 -0.111 0.000 1.461 129 E CA -0.218 56.142 56.400 -0.067 0.000 1.698 129 E CB -0.217 29.466 29.700 -0.029 0.000 1.496 129 E HN 0.492 nan 8.360 nan 0.000 0.474 130 L N 3.839 124.985 121.223 -0.128 0.000 2.295 130 L HA 0.301 4.642 4.340 0.000 0.000 0.288 130 L C -2.009 174.788 176.870 -0.122 0.000 1.079 130 L CA -1.655 53.101 54.840 -0.140 0.000 0.830 130 L CB 0.527 42.498 42.059 -0.147 0.000 1.200 130 L HN 0.260 nan 8.230 nan 0.000 0.438 131 P HA 0.076 nan 4.420 nan 0.000 0.276 131 P C 1.010 178.207 177.300 -0.171 0.000 1.264 131 P CA -0.513 62.515 63.100 -0.119 0.000 0.769 131 P CB 0.879 32.527 31.700 -0.087 0.000 0.840 132 M N 2.032 121.555 119.600 -0.128 0.000 2.318 132 M HA -0.240 4.240 4.480 0.000 0.000 0.242 132 M C 1.142 177.336 176.300 -0.176 0.000 1.122 132 M CA 1.987 57.210 55.300 -0.128 0.000 1.021 132 M CB -1.543 31.009 32.600 -0.081 0.000 1.370 132 M HN 0.461 nan 8.290 nan 0.000 0.396 133 D N -1.383 118.873 120.400 -0.240 0.000 2.366 133 D HA 0.152 4.793 4.640 0.000 0.000 0.205 133 D C 1.486 177.303 176.300 -0.804 0.000 1.022 133 D CA 1.077 54.883 54.000 -0.324 0.000 0.868 133 D CB -0.070 40.650 40.800 -0.132 0.000 0.953 133 D HN 0.354 nan 8.370 nan 0.000 0.514 134 A N 0.400 122.690 122.820 -0.883 0.000 2.127 134 A HA 0.274 4.594 4.320 0.000 0.000 0.204 134 A C 2.012 179.286 177.584 -0.518 0.000 1.243 134 A CA 0.072 51.451 52.037 -1.097 0.000 0.887 134 A CB -0.363 18.030 19.000 -1.011 0.000 0.933 134 A HN 0.149 nan 8.150 nan 0.000 0.479 135 M N -0.472 118.913 119.600 -0.358 0.000 2.706 135 M HA -0.030 4.451 4.480 0.000 0.000 0.251 135 M C 0.570 176.744 176.300 -0.210 0.000 1.070 135 M CA 1.035 56.191 55.300 -0.239 0.000 1.073 135 M CB 0.023 32.518 32.600 -0.175 0.000 1.449 135 M HN 0.039 nan 8.290 nan 0.000 0.531 136 K N -0.264 119.995 120.400 -0.235 0.000 2.355 136 K HA 0.195 4.515 4.320 0.000 0.000 0.198 136 K C 0.309 176.787 176.600 -0.204 0.000 1.039 136 K CA 0.523 56.705 56.287 -0.175 0.000 1.075 136 K CB 0.784 33.203 32.500 -0.135 0.000 0.870 136 K HN 0.379 nan 8.250 nan 0.000 0.540 137 S N -0.002 115.528 115.700 -0.284 0.000 2.855 137 S HA 0.375 4.845 4.470 0.000 0.000 0.140 137 S C -0.688 173.673 174.600 -0.398 0.000 1.025 137 S CA -0.887 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 1.197 122.078 121.223 -0.569 0.000 2.787 138 L HA 0.536 4.877 4.340 0.000 0.000 0.260 138 L C -1.921 174.680 176.870 -0.449 0.000 0.921 138 L CA -0.383 54.206 54.840 -0.419 0.000 0.984 138 L CB 0.975 42.941 42.059 -0.156 0.000 1.519 138 L HN 0.601 nan 8.230 nan 0.000 0.452 139 W N 4.620 125.908 121.300 -0.021 0.000 2.349 139 W HA 0.227 4.887 4.660 0.000 0.000 0.309 139 W C 0.298 176.766 176.519 -0.086 0.000 1.083 139 W CA -0.496 56.738 57.345 -0.185 0.000 1.224 139 W CB 1.055 30.298 29.460 -0.361 0.000 1.256 139 W HN 0.663 nan 8.180 nan 0.000 0.461 140 Y N 2.071 122.365 120.300 -0.010 0.000 2.286 140 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 140 Y C 1.817 177.834 175.900 0.196 0.000 1.124 140 Y CA 1.736 59.881 58.100 0.075 0.000 1.178 140 Y CB 0.274 38.773 38.460 0.065 0.000 1.010 140 Y HN 0.104 nan 8.280 nan 0.000 0.536 141 S N 1.370 117.174 115.700 0.174 0.000 2.667 141 S HA 0.030 4.501 4.470 0.000 0.000 0.251 141 S C 1.163 176.006 174.600 0.404 0.000 1.075 141 S CA -0.249 58.113 58.200 0.268 0.000 1.130 141 S CB -0.527 62.901 63.200 0.380 0.000 0.795 141 S HN 0.473 nan 8.310 nan 0.000 0.462 142 N N 1.959 120.864 118.700 0.341 0.000 2.149 142 N HA -0.073 4.667 4.740 0.000 0.000 0.188 142 N C 1.592 177.281 175.510 0.299 0.000 1.019 142 N CA 0.957 54.246 53.050 0.397 0.000 0.857 142 N CB -0.117 38.592 38.487 0.370 0.000 0.997 142 N HN 0.485 nan 8.380 nan 0.000 0.426 143 I N 1.073 121.791 120.570 0.247 0.000 2.264 143 I HA -0.243 3.927 4.170 0.000 0.000 0.248 143 I C 2.148 178.325 176.117 0.099 0.000 1.111 143 I CA 0.790 62.196 61.300 0.178 0.000 1.382 143 I CB 0.035 38.105 38.000 0.117 0.000 1.060 143 I HN 0.106 nan 8.210 nan 0.000 0.418 144 L N -0.055 121.210 121.223 0.069 0.000 2.012 144 L HA -0.317 4.023 4.340 0.000 0.000 0.210 144 L C 2.694 179.559 176.870 -0.008 0.000 1.073 144 L CA 1.738 56.587 54.840 0.016 0.000 0.748 144 L CB -0.411 41.679 42.059 0.053 0.000 0.891 144 L HN 0.428 nan 8.230 nan 0.000 0.431 145 C N -0.520 118.753 119.300 -0.045 0.000 2.425 145 C HA -0.103 4.357 4.460 0.000 0.000 0.277 145 C C 2.823 177.731 174.990 -0.137 0.000 1.280 145 C CA 0.777 59.666 59.018 -0.215 0.000 1.744 145 C CB -1.578 25.926 27.740 -0.392 0.000 1.989 145 C HN 0.736 nan 8.230 nan 0.000 0.491 146 G N 0.146 108.984 108.800 0.064 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 1.668 176.690 174.900 0.203 0.000 1.141 146 G CA 1.249 46.582 45.100 0.388 0.000 0.763 146 G HN 0.407 nan 8.290 nan 0.000 0.554 147 V N 0.787 120.743 119.914 0.069 0.000 2.343 147 V HA -0.108 4.012 4.120 0.000 0.000 0.247 147 V C 2.894 178.958 176.094 -0.049 0.000 1.051 147 V CA 1.390 63.679 62.300 -0.020 0.000 1.036 147 V CB -0.306 31.477 31.823 -0.065 0.000 0.654 147 V HN 0.357 nan 8.190 nan 0.000 0.451 148 L N 0.014 121.207 121.223 -0.050 0.000 2.044 148 L HA -0.156 4.185 4.340 0.000 0.000 0.205 148 L C 2.611 179.443 176.870 -0.063 0.000 1.075 148 L CA 1.812 56.597 54.840 -0.092 0.000 0.747 148 L CB -0.685 41.282 42.059 -0.154 0.000 0.903 148 L HN 0.335 nan 8.230 nan 0.000 0.435 149 K N 0.995 121.392 120.400 -0.005 0.000 2.026 149 K HA -0.112 4.208 4.320 0.000 0.000 0.208 149 K C 1.905 178.602 176.600 0.162 0.000 1.048 149 K CA 1.881 58.224 56.287 0.094 0.000 0.929 149 K CB -0.945 31.704 32.500 0.248 0.000 0.713 149 K HN 0.156 nan 8.250 nan 0.000 0.439 150 G N -0.314 108.581 108.800 0.159 0.000 2.422 150 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 150 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 150 G C 1.715 176.528 174.900 -0.144 0.000 1.146 150 G CA 1.037 46.042 45.100 -0.158 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 2.355 151 S HA 0.033 4.503 4.470 0.000 0.000 0.222 151 S C 2.440 177.011 174.600 -0.048 0.000 1.031 151 S CA 0.943 59.088 58.200 -0.093 0.000 0.993 151 S CB -0.249 62.874 63.200 -0.128 0.000 0.859 151 S HN 0.318 nan 8.310 nan 0.000 0.453 152 L N 1.254 122.452 121.223 -0.041 0.000 2.072 152 L HA 0.019 4.360 4.340 0.000 0.000 0.205 152 L C 2.874 179.747 176.870 0.005 0.000 1.079 152 L CA 1.433 56.260 54.840 -0.022 0.000 0.752 152 L CB -0.649 41.386 42.059 -0.040 0.000 0.906 152 L HN 0.382 nan 8.230 nan 0.000 0.436 153 E N 0.420 120.638 120.200 0.030 0.000 2.118 153 E HA -0.235 4.116 4.350 0.000 0.000 0.195 153 E C 2.221 178.847 176.600 0.042 0.000 0.992 153 E CA 1.199 57.635 56.400 0.061 0.000 0.804 153 E CB 0.076 29.862 29.700 0.144 0.000 0.741 153 E HN 0.357 nan 8.360 nan 0.000 0.458 154 M N 0.227 119.835 119.600 0.014 0.000 2.374 154 M HA -0.076 4.404 4.480 0.000 0.000 0.264 154 M C 1.765 178.073 176.300 0.013 0.000 1.067 154 M CA 0.674 55.975 55.300 0.001 0.000 1.103 154 M CB -0.060 32.518 32.600 -0.036 0.000 1.402 154 M HN -0.055 nan 8.290 nan 0.000 0.444 155 V N 1.376 121.301 119.914 0.018 0.000 3.421 155 V HA -0.027 4.093 4.120 0.000 0.000 0.316 155 V C 0.729 176.836 176.094 0.020 0.000 1.347 155 V CA 0.128 62.443 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 0.585 nan 8.190 nan 0.000 0.433 156 Q N -1.126 118.686 119.800 0.021 0.000 2.452 156 Q HA -0.251 4.089 4.340 0.000 0.000 0.248 156 Q C 0.118 176.128 176.000 0.016 0.000 0.874 156 Q CA 1.133 56.948 55.803 0.020 0.000 1.208 156 Q CB -2.449 26.299 28.738 0.017 0.000 1.569 156 Q HN 0.633 nan 8.270 nan 0.000 0.579 157 L N 1.528 122.759 121.223 0.013 0.000 2.657 157 L HA 0.340 4.680 4.340 0.000 0.000 0.239 157 L C 0.602 177.473 176.870 0.003 0.000 1.215 157 L CA -0.618 54.225 54.840 0.005 0.000 1.161 157 L CB 0.187 42.245 42.059 -0.001 0.000 1.436 157 L HN -0.000 nan 8.230 nan 0.000 0.414 158 D N 2.803 123.210 120.400 0.012 0.000 2.402 158 D HA 0.069 4.710 4.640 0.000 0.000 0.268 158 D C -0.215 176.081 176.300 -0.005 0.000 1.294 158 D CA 0.138 54.148 54.000 0.017 0.000 0.945 158 D CB 0.643 41.459 40.800 0.026 0.000 1.112 158 D HN 0.535 nan 8.370 nan 0.000 0.517 159 C N 2.204 121.488 119.300 -0.028 0.000 3.307 159 C HA 0.608 5.068 4.460 0.000 0.000 0.350 159 C C -0.691 174.222 174.990 -0.129 0.000 1.549 159 C CA -1.018 57.951 59.018 -0.082 0.000 1.396 159 C CB 1.592 29.260 27.740 -0.120 0.000 1.970 159 C HN 0.454 nan 8.230 nan 0.000 0.441 160 D N 1.384 121.623 120.400 -0.267 0.000 2.414 160 D HA 0.542 5.182 4.640 0.000 0.000 0.232 160 D C -0.602 175.166 176.300 -0.886 0.000 1.070 160 D CA 0.112 53.867 54.000 -0.408 0.000 0.839 160 D CB 1.869 42.516 40.800 -0.256 0.000 1.079 160 D HN 0.489 nan 8.370 nan 0.000 0.521 161 V N 2.567 122.083 119.914 -0.663 0.000 2.472 161 V HA 0.722 4.842 4.120 0.000 0.000 0.290 161 V C -0.388 175.318 176.094 -0.647 0.000 1.037 161 V CA -0.713 61.121 62.300 -0.777 0.000 0.908 161 V CB 0.745 32.240 31.823 -0.547 0.000 0.985 161 V HN 0.538 nan 8.190 nan 0.000 0.454 162 W N 3.038 124.072 121.300 -0.443 0.000 3.005 162 W HA 0.801 5.461 4.660 0.000 0.000 0.343 162 W C -1.786 174.382 176.519 -0.584 0.000 1.243 162 W CA -1.884 55.183 57.345 -0.463 0.000 1.186 162 W CB 0.328 29.582 29.460 -0.343 0.000 1.453 162 W HN 0.359 nan 8.180 nan 0.000 0.575 163 F N 0.189 119.895 119.950 -0.407 0.000 2.461 163 F HA 0.683 5.210 4.527 0.000 0.000 0.332 163 F C 0.784 176.312 175.800 -0.453 0.000 1.073 163 F CA -0.367 57.293 58.000 -0.566 0.000 1.017 163 F CB 1.602 39.945 39.000 -1.095 0.000 1.301 163 F HN 0.185 nan 8.300 nan 0.000 0.492 164 V N -1.321 118.626 119.914 0.056 0.000 5.036 164 V HA 0.174 4.295 4.120 0.000 0.000 0.136 164 V C -0.450 175.809 176.094 0.276 0.000 1.061 164 V CA -0.191 62.187 62.300 0.131 0.000 1.300 164 V CB 0.602 32.479 31.823 0.089 0.000 1.903 164 V HN 0.569 nan 8.190 nan 0.000 0.543 165 S N 1.106 116.938 115.700 0.220 0.000 2.565 165 S HA 0.612 5.082 4.470 0.000 0.000 0.290 165 S C -1.061 173.680 174.600 0.235 0.000 1.150 165 S CA -0.216 58.111 58.200 0.212 0.000 1.058 165 S CB 1.577 64.856 63.200 0.132 0.000 1.032 165 S HN 0.570 nan 8.310 nan 0.000 0.510 166 D N 0.731 121.248 120.400 0.195 0.000 2.780 166 D HA 0.315 4.956 4.640 0.000 0.000 0.242 166 D C 0.643 176.997 176.300 0.089 0.000 1.135 166 D CA -0.639 53.455 54.000 0.157 0.000 0.859 166 D CB 1.538 42.422 40.800 0.139 0.000 1.530 166 D HN 0.452 nan 8.370 nan 0.000 0.493 167 I N 3.050 123.663 120.570 0.073 0.000 2.179 167 I HA -0.212 3.958 4.170 0.000 0.000 0.242 167 I C 1.835 177.956 176.117 0.006 0.000 1.088 167 I CA 0.921 62.242 61.300 0.035 0.000 1.357 167 I CB 0.211 38.228 38.000 0.028 0.000 1.051 167 I HN 0.484 nan 8.210 nan 0.000 0.409 168 L N 0.297 121.518 121.223 -0.003 0.000 2.349 168 L HA -0.175 4.165 4.340 0.000 0.000 0.220 168 L C 2.172 179.012 176.870 -0.050 0.000 1.130 168 L CA 0.702 55.513 54.840 -0.049 0.000 0.791 168 L CB -0.916 41.094 42.059 -0.082 0.000 0.918 168 L HN 0.247 nan 8.230 nan 0.000 0.444 169 R N -0.010 120.480 120.500 -0.017 0.000 1.832 169 R HA 0.287 4.627 4.340 0.000 0.000 0.134 169 R C 1.223 177.512 176.300 -0.018 0.000 0.929 169 R CA 0.362 56.446 56.100 -0.027 0.000 1.715 169 R CB -0.642 29.665 30.300 0.011 0.000 1.392 169 R HN 0.092 nan 8.270 nan 0.000 0.655 170 G N 0.763 109.561 108.800 -0.004 0.000 2.519 170 G HA2 -0.138 3.822 3.960 0.000 0.000 0.161 170 G HA3 -0.138 3.822 3.960 0.000 0.000 0.161 170 G C -0.079 174.826 174.900 0.009 0.000 1.671 170 G CA 0.172 45.271 45.100 -0.002 0.000 1.028 170 G HN 0.406 nan 8.290 nan 0.000 0.486 171 D N -0.309 120.101 120.400 0.017 0.000 2.278 171 D HA 0.242 4.883 4.640 0.000 0.000 0.240 171 D C 1.949 178.267 176.300 0.029 0.000 1.347 171 D CA 0.697 54.709 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 0.437 nan 8.370 nan 0.000 0.519 172 S N -0.103 115.613 115.700 0.027 0.000 3.864 172 S HA -0.321 4.150 4.470 0.000 0.000 0.504 172 S C 0.529 175.156 174.600 0.045 0.000 1.132 172 S CA 0.941 59.159 58.200 0.031 0.000 3.108 172 S CB -1.048 62.169 63.200 0.027 0.000 2.083 172 S HN 0.686 nan 8.310 nan 0.000 0.273 173 Q N 1.395 121.222 119.800 0.045 0.000 2.658 173 Q HA -0.016 4.324 4.340 0.000 0.000 0.367 173 Q C -1.039 175.005 176.000 0.075 0.000 1.107 173 Q CA 0.874 56.709 55.803 0.052 0.000 1.128 173 Q CB -0.482 28.281 28.738 0.042 0.000 1.099 173 Q HN 0.547 nan 8.270 nan 0.000 0.418 174 T N 4.668 119.276 114.554 0.089 0.000 2.794 174 T HA 0.480 4.830 4.350 0.000 0.000 0.280 174 T C -1.181 173.580 174.700 0.102 0.000 0.987 174 T CA -0.679 61.506 62.100 0.141 0.000 0.993 174 T CB 1.227 70.207 68.868 0.186 0.000 0.939 174 T HN 0.740 nan 8.240 nan 0.000 0.449 175 E N 2.182 122.435 120.200 0.088 0.000 2.372 175 E HA 0.615 4.965 4.350 0.000 0.000 0.279 175 E C -1.403 175.077 176.600 -0.200 0.000 0.946 175 E CA -0.796 55.568 56.400 -0.060 0.000 0.769 175 E CB 0.972 30.622 29.700 -0.083 0.000 1.230 175 E HN 0.459 nan 8.360 nan 0.000 0.442 176 I N 1.290 121.616 120.570 -0.406 0.000 2.460 176 I HA 0.425 4.595 4.170 0.000 0.000 0.298 176 I C -0.028 175.739 176.117 -0.584 0.000 0.989 176 I CA -1.123 59.810 61.300 -0.612 0.000 1.173 176 I CB 1.603 39.139 38.000 -0.774 0.000 1.338 176 I HN 0.276 nan 8.210 nan 0.000 0.456 177 K N 4.249 124.297 120.400 -0.588 0.000 2.123 177 K HA 0.690 5.010 4.320 0.000 0.000 0.259 177 K C -1.204 174.811 176.600 -0.976 0.000 0.960 177 K CA -0.748 55.140 56.287 -0.665 0.000 0.872 177 K CB 2.475 34.866 32.500 -0.183 0.000 1.079 177 K HN 0.296 nan 8.250 nan 0.000 0.440 178 V N 2.376 121.791 119.914 -0.832 0.000 2.444 178 V HA 0.300 4.420 4.120 0.000 0.000 0.294 178 V C -0.473 175.367 176.094 -0.423 0.000 1.022 178 V CA -0.862 61.048 62.300 -0.649 0.000 0.850 178 V CB 1.286 32.843 31.823 -0.442 0.000 0.992 178 V HN 0.673 nan 8.190 nan 0.000 0.426 179 K N 4.416 124.531 120.400 -0.474 0.000 2.473 179 K HA 0.437 4.757 4.320 0.000 0.000 0.246 179 K C -0.170 176.350 176.600 -0.133 0.000 1.011 179 K CA -0.763 55.373 56.287 -0.251 0.000 0.984 179 K CB 0.895 33.249 32.500 -0.242 0.000 1.250 179 K HN 0.590 nan 8.250 nan 0.000 0.454 180 L N 3.622 124.807 121.223 -0.063 0.000 2.821 180 L HA -0.057 4.283 4.340 0.000 0.000 0.254 180 L C 1.043 177.904 176.870 -0.014 0.000 1.151 180 L CA 0.232 55.053 54.840 -0.032 0.000 0.937 180 L CB -1.854 40.200 42.059 -0.008 0.000 1.141 180 L HN 0.674 nan 8.230 nan 0.000 0.425 181 N N 1.487 120.180 118.700 -0.011 0.000 2.268 181 N HA -0.337 4.404 4.740 0.000 0.000 0.180 181 N C 0.854 176.371 175.510 0.013 0.000 0.826 181 N CA 2.504 55.561 53.050 0.012 0.000 0.913 181 N CB -0.513 37.989 38.487 0.027 0.000 1.033 181 N HN 0.727 nan 8.380 nan 0.000 0.919 182 R N -1.254 119.252 120.500 0.010 0.000 2.846 182 R HA 0.739 5.079 4.340 0.000 0.000 0.263 182 R C -1.470 174.836 176.300 0.009 0.000 1.080 182 R CA -0.969 55.138 56.100 0.012 0.000 0.961 182 R CB 1.165 31.474 30.300 0.016 0.000 1.231 182 R HN 0.078 nan 8.270 nan 0.000 0.465 183 I N 2.027 122.603 120.570 0.010 0.000 2.512 183 I HA 0.277 4.448 4.170 0.000 0.000 0.287 183 I C -0.266 175.858 176.117 0.012 0.000 1.069 183 I CA -1.068 60.238 61.300 0.010 0.000 1.056 183 I CB 2.083 40.087 38.000 0.007 0.000 1.229 183 I HN 0.411 nan 8.210 nan 0.000 0.429 184 L N 5.256 126.488 121.223 0.014 0.000 2.514 184 L HA -0.010 4.331 4.340 0.000 0.000 0.280 184 L C 1.472 178.349 176.870 0.013 0.000 1.223 184 L CA 0.079 54.928 54.840 0.016 0.000 0.864 184 L CB 0.234 42.305 42.059 0.019 0.000 1.118 184 L HN 0.650 nan 8.230 nan 0.000 0.494 185 K N 2.632 123.040 120.400 0.012 0.000 2.029 185 K HA -0.096 4.224 4.320 0.000 0.000 0.205 185 K C 0.564 177.171 176.600 0.010 0.000 1.042 185 K CA 0.875 57.168 56.287 0.010 0.000 0.949 185 K CB -0.271 32.235 32.500 0.010 0.000 0.740 185 K HN 0.709 nan 8.250 nan 0.000 0.442 186 D N 2.430 122.837 120.400 0.012 0.000 2.449 186 D HA -0.092 4.548 4.640 0.000 0.000 0.278 186 D C -1.012 175.296 176.300 0.012 0.000 1.417 186 D CA 0.322 54.329 54.000 0.012 0.000 1.192 186 D CB -0.776 40.032 40.800 0.014 0.000 1.129 186 D HN 0.566 nan 8.370 nan 0.000 0.539 187 E N 2.411 122.617 120.200 0.010 0.000 2.281 187 E HA 0.346 4.696 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 -1.269 55.137 56.400 0.009 0.000 0.798 187 E CB 0.992 30.698 29.700 0.010 0.000 1.245 187 E HN 0.419 nan 8.360 nan 0.000 0.410 188 I N -0.857 119.717 120.570 0.007 0.000 3.338 188 I HA -0.150 4.020 4.170 0.000 0.000 0.354 188 I C -2.082 174.037 176.117 0.003 0.000 1.099 188 I CA -0.767 60.536 61.300 0.005 0.000 1.577 188 I CB -0.468 37.534 38.000 0.004 0.000 1.212 188 I HN 0.421 nan 8.210 nan 0.000 0.482 189 P HA 0.232 nan 4.420 nan 0.000 0.258 189 P C -0.385 176.915 177.300 0.000 0.000 1.214 189 P CA 0.621 63.722 63.100 0.001 0.000 0.872 189 P CB -0.022 31.678 31.700 0.001 0.000 0.890 190 I N 2.502 123.072 120.570 -0.000 0.000 2.933 190 I HA 0.242 4.413 4.170 0.000 0.000 0.306 190 I C 1.173 177.289 176.117 -0.002 0.000 1.516 190 I CA -0.412 60.887 61.300 -0.001 0.000 0.819 190 I CB 0.531 38.530 38.000 -0.001 0.000 2.085 190 I HN 0.504 nan 8.210 nan 0.000 0.621 191 G N 3.104 111.903 108.800 -0.002 0.000 2.583 191 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 191 G HA3 -0.338 3.622 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 0.665 45.763 45.100 -0.002 0.000 0.987 191 G HN 0.663 nan 8.290 nan 0.000 0.554 192 E N 2.176 122.375 120.200 -0.002 0.000 2.476 192 E HA 0.084 4.434 4.350 0.000 0.000 0.191 192 E C 0.404 177.003 176.600 -0.002 0.000 1.064 192 E CA 1.042 57.441 56.400 -0.002 0.000 0.866 192 E CB -0.643 29.055 29.700 -0.003 0.000 0.952 192 E HN 0.602 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