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 1hy3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SELDYYEKFE EVHGILMYKD FVKYWDNVEA FQARPDDLVI ATYPKSGTTW DATA SEQUENCE VSEIVYMIYK EGDVEKCKED VIFNRIPFLE CRKENLMNGV KQLDEMNSPR DATA SEQUENCE IVKTHLPPEL LPASFWEKDC KIIYLCRNAK DVAVSFYYFF LMVAGHPNPG DATA SEQUENCE SFPEFVEKFM QGQVPYGSWY KHVKSWWEKG KSPRVLFLFY EDLKEDIRKE DATA SEQUENCE VIKLIHFLER KPSEELVDRI IHHTSFQEMK NNPSTNYTTL PDEIMNQKLS DATA SEQUENCE PFMRKGITGD WKNHFTEALN EKFDKHYEQQ MKESTLKF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.678 174.600 0.130 0.000 1.055 3 S CA 0.000 58.248 58.200 0.081 0.000 1.107 3 S CB 0.000 63.243 63.200 0.072 0.000 0.593 4 E N 3.125 123.408 120.200 0.139 0.000 2.051 4 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 4 E C 2.682 179.490 176.600 0.347 0.000 0.991 4 E CA 1.724 58.273 56.400 0.250 0.000 0.799 4 E CB -0.990 28.842 29.700 0.220 0.000 0.748 4 E HN 0.908 nan 8.360 nan 0.000 0.449 5 L N 1.610 122.961 121.223 0.214 0.000 1.990 5 L HA -0.287 4.052 4.340 -0.001 0.000 0.213 5 L C 2.464 179.434 176.870 0.167 0.000 1.072 5 L CA 3.634 58.581 54.840 0.178 0.000 0.755 5 L CB -2.343 39.773 42.059 0.096 0.000 0.889 5 L HN 0.392 nan 8.230 nan 0.000 0.432 6 D N -2.688 117.785 120.400 0.123 0.000 2.178 6 D HA -0.247 4.392 4.640 -0.001 0.000 0.201 6 D C 1.986 178.311 176.300 0.041 0.000 0.980 6 D CA 1.182 55.220 54.000 0.063 0.000 0.842 6 D CB -0.637 40.194 40.800 0.051 0.000 0.948 6 D HN 0.839 nan 8.370 nan 0.000 0.472 7 Y N -0.032 120.259 120.300 -0.015 0.000 2.070 7 Y HA -0.177 4.373 4.550 -0.001 0.000 0.280 7 Y C 2.058 177.821 175.900 -0.229 0.000 1.148 7 Y CA 1.879 59.908 58.100 -0.119 0.000 1.125 7 Y CB -0.457 37.904 38.460 -0.165 0.000 0.975 7 Y HN 0.323 nan 8.280 nan 0.000 0.492 8 Y N 0.051 120.420 120.300 0.116 0.000 2.616 8 Y HA 0.040 4.589 4.550 -0.001 0.000 0.296 8 Y C 2.567 178.399 175.900 -0.113 0.000 1.154 8 Y CA 0.990 59.119 58.100 0.048 0.000 1.325 8 Y CB -1.005 37.556 38.460 0.168 0.000 1.007 8 Y HN 0.346 nan 8.280 nan 0.000 0.542 9 E N 1.036 121.212 120.200 -0.041 0.000 2.204 9 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 9 E C 1.747 178.208 176.600 -0.231 0.000 0.990 9 E CA 1.282 57.628 56.400 -0.090 0.000 0.821 9 E CB -0.440 29.218 29.700 -0.071 0.000 0.750 9 E HN 0.270 nan 8.360 nan 0.000 0.477 10 K N -1.353 118.740 120.400 -0.511 0.000 2.400 10 K HA 0.224 4.543 4.320 -0.001 0.000 0.194 10 K C -0.243 175.923 176.600 -0.723 0.000 1.033 10 K CA 0.057 55.917 56.287 -0.712 0.000 1.021 10 K CB 0.136 31.988 32.500 -1.081 0.000 0.808 10 K HN 0.486 nan 8.250 nan 0.000 0.505 11 F N 0.047 119.885 119.950 -0.187 0.000 2.618 11 F HA 0.426 4.952 4.527 -0.001 0.000 0.332 11 F C 0.089 175.828 175.800 -0.101 0.000 1.061 11 F CA -1.210 56.674 58.000 -0.192 0.000 0.974 11 F CB 1.868 40.729 39.000 -0.232 0.000 1.310 11 F HN -0.247 nan 8.300 nan 0.000 0.491 12 E N 0.562 120.824 120.200 0.104 0.000 2.354 12 E HA 0.193 4.542 4.350 -0.001 0.000 0.283 12 E C -1.716 174.840 176.600 -0.073 0.000 0.938 12 E CA -0.637 55.768 56.400 0.008 0.000 0.777 12 E CB 1.809 31.490 29.700 -0.032 0.000 1.222 12 E HN 0.602 nan 8.360 nan 0.000 0.423 13 E N 1.418 121.573 120.200 -0.075 0.000 2.331 13 E HA 0.320 4.669 4.350 -0.001 0.000 0.272 13 E C -1.063 175.402 176.600 -0.225 0.000 1.036 13 E CA -0.446 55.879 56.400 -0.126 0.000 0.864 13 E CB 2.204 31.863 29.700 -0.069 0.000 1.035 13 E HN 0.145 nan 8.360 nan 0.000 0.408 14 V N 5.336 125.061 119.914 -0.315 0.000 2.482 14 V HA 0.144 4.263 4.120 -0.001 0.000 0.295 14 V C -0.613 175.293 176.094 -0.313 0.000 1.026 14 V CA -0.390 61.603 62.300 -0.512 0.000 0.856 14 V CB 0.695 31.945 31.823 -0.956 0.000 1.001 14 V HN 0.843 nan 8.190 nan 0.000 0.424 15 H N 4.454 123.457 119.070 -0.112 0.000 2.820 15 H HA -0.198 4.357 4.556 -0.001 0.000 0.295 15 H C 1.422 176.743 175.328 -0.011 0.000 1.187 15 H CA 1.458 57.491 56.048 -0.025 0.000 1.144 15 H CB -1.315 28.467 29.762 0.033 0.000 1.354 15 H HN 1.715 nan 8.280 nan 0.000 0.395 16 G N -0.443 108.379 108.800 0.037 0.000 2.195 16 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 16 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 16 G C 0.458 175.380 174.900 0.036 0.000 0.984 16 G CA 0.268 45.391 45.100 0.039 0.000 0.633 16 G HN 0.799 nan 8.290 nan 0.000 0.525 17 I N -1.556 119.023 120.570 0.015 0.000 2.441 17 I HA 0.828 4.998 4.170 -0.001 0.000 0.295 17 I C 0.341 176.407 176.117 -0.085 0.000 0.994 17 I CA -1.623 59.687 61.300 0.016 0.000 1.144 17 I CB 1.560 39.614 38.000 0.090 0.000 1.314 17 I HN -0.057 nan 8.210 nan 0.000 0.445 18 L N 5.865 127.037 121.223 -0.084 0.000 2.485 18 L HA 0.359 4.698 4.340 -0.001 0.000 0.275 18 L C -0.111 176.538 176.870 -0.368 0.000 1.207 18 L CA 1.080 55.809 54.840 -0.184 0.000 0.855 18 L CB 0.855 42.793 42.059 -0.202 0.000 1.114 18 L HN 0.851 nan 8.230 nan 0.000 0.485 19 M N 3.754 123.120 119.600 -0.390 0.000 2.520 19 M HA 0.375 4.855 4.480 -0.001 0.000 0.283 19 M C -1.625 174.474 176.300 -0.336 0.000 1.237 19 M CA -0.403 54.609 55.300 -0.480 0.000 0.885 19 M CB 1.523 33.876 32.600 -0.411 0.000 1.727 19 M HN 0.310 nan 8.290 nan 0.000 0.468 20 Y N 3.029 123.158 120.300 -0.284 0.000 2.721 20 Y HA 0.033 4.582 4.550 -0.001 0.000 0.329 20 Y C 1.419 177.213 175.900 -0.177 0.000 1.211 20 Y CA 0.528 58.456 58.100 -0.286 0.000 1.512 20 Y CB 0.378 38.306 38.460 -0.885 0.000 1.249 20 Y HN 0.662 nan 8.280 nan 0.000 0.549 21 K N 1.546 121.966 120.400 0.033 0.000 2.074 21 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 21 K C 1.254 177.915 176.600 0.102 0.000 1.048 21 K CA 1.925 58.229 56.287 0.029 0.000 0.926 21 K CB -0.046 32.442 32.500 -0.019 0.000 0.713 21 K HN 0.775 nan 8.250 nan 0.000 0.444 22 D N 0.128 120.608 120.400 0.133 0.000 2.149 22 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 22 D C 1.843 178.487 176.300 0.574 0.000 0.990 22 D CA 1.177 55.355 54.000 0.297 0.000 0.839 22 D CB -0.210 40.758 40.800 0.280 0.000 0.948 22 D HN 0.270 nan 8.370 nan 0.000 0.460 23 F N 0.730 120.851 119.950 0.286 0.000 2.146 23 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 23 F C 2.580 178.688 175.800 0.514 0.000 1.096 23 F CA 0.073 58.312 58.000 0.399 0.000 1.275 23 F CB -0.207 39.065 39.000 0.454 0.000 1.008 23 F HN -0.182 nan 8.300 nan 0.000 0.480 24 V N 0.475 120.694 119.914 0.508 0.000 2.469 24 V HA -0.314 3.805 4.120 -0.001 0.000 0.251 24 V C 2.132 178.360 176.094 0.224 0.000 1.064 24 V CA 1.651 64.124 62.300 0.288 0.000 1.066 24 V CB -0.726 31.101 31.823 0.007 0.000 0.667 24 V HN 0.299 nan 8.190 nan 0.000 0.461 25 K N -0.440 120.016 120.400 0.093 0.000 2.074 25 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 25 K C 1.367 177.755 176.600 -0.353 0.000 1.048 25 K CA 2.033 58.162 56.287 -0.262 0.000 0.926 25 K CB -0.212 31.899 32.500 -0.648 0.000 0.713 25 K HN 0.634 nan 8.250 nan 0.000 0.444 26 Y N -1.800 118.627 120.300 0.213 0.000 2.681 26 Y HA 0.073 4.623 4.550 -0.001 0.000 0.267 26 Y C 1.215 177.226 175.900 0.186 0.000 1.166 26 Y CA -0.969 57.226 58.100 0.158 0.000 1.209 26 Y CB -0.388 38.124 38.460 0.086 0.000 1.161 26 Y HN 0.201 nan 8.280 nan 0.000 0.534 27 W N 1.862 123.262 121.300 0.167 0.000 2.325 27 W HA -0.251 4.409 4.660 -0.001 0.000 0.299 27 W C 0.718 177.332 176.519 0.158 0.000 1.215 27 W CA 1.982 59.423 57.345 0.159 0.000 1.244 27 W CB 0.025 29.557 29.460 0.120 0.000 1.140 27 W HN 0.290 nan 8.180 nan 0.000 0.523 28 D N -0.242 120.318 120.400 0.267 0.000 2.158 28 D HA -0.220 4.420 4.640 -0.001 0.000 0.197 28 D C 1.617 177.978 176.300 0.102 0.000 0.995 28 D CA 1.292 55.401 54.000 0.181 0.000 0.846 28 D CB -0.754 40.139 40.800 0.155 0.000 0.941 28 D HN 0.251 nan 8.370 nan 0.000 0.456 29 N N 0.300 119.055 118.700 0.091 0.000 2.244 29 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 29 N C 2.028 177.552 175.510 0.022 0.000 1.016 29 N CA 0.401 53.492 53.050 0.068 0.000 0.866 29 N CB -0.080 38.459 38.487 0.086 0.000 0.980 29 N HN 0.127 nan 8.380 nan 0.000 0.430 30 V N 1.966 121.797 119.914 -0.138 0.000 2.323 30 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 30 V C 2.052 178.091 176.094 -0.091 0.000 1.041 30 V CA 1.495 63.636 62.300 -0.265 0.000 1.025 30 V CB -0.438 30.887 31.823 -0.830 0.000 0.656 30 V HN 0.289 nan 8.190 nan 0.000 0.451 31 E N 0.620 120.770 120.200 -0.084 0.000 2.204 31 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 31 E C 1.951 178.620 176.600 0.115 0.000 0.990 31 E CA 1.216 57.670 56.400 0.089 0.000 0.821 31 E CB -0.235 29.583 29.700 0.195 0.000 0.750 31 E HN 0.580 nan 8.360 nan 0.000 0.477 32 A N 0.963 123.840 122.820 0.094 0.000 2.307 32 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 32 A C 0.410 178.021 177.584 0.044 0.000 1.228 32 A CA -0.465 51.611 52.037 0.065 0.000 0.857 32 A CB -0.457 18.574 19.000 0.053 0.000 0.897 32 A HN 0.190 nan 8.150 nan 0.000 0.495 33 F N 1.331 121.248 119.950 -0.055 0.000 2.629 33 F HA 0.124 4.651 4.527 -0.001 0.000 0.377 33 F C 0.289 175.989 175.800 -0.168 0.000 1.101 33 F CA 0.337 58.282 58.000 -0.092 0.000 1.301 33 F CB 0.632 39.593 39.000 -0.066 0.000 1.062 33 F HN 0.184 nan 8.300 nan 0.000 0.583 34 Q N 6.002 125.128 119.800 -1.124 0.000 2.360 34 Q HA 0.485 4.824 4.340 -0.001 0.000 0.254 34 Q C -0.168 175.164 176.000 -1.114 0.000 0.975 34 Q CA -0.454 54.843 55.803 -0.843 0.000 0.912 34 Q CB 1.299 29.720 28.738 -0.527 0.000 1.212 34 Q HN 0.761 nan 8.270 nan 0.000 0.452 35 A N 3.631 125.988 122.820 -0.771 0.000 2.264 35 A HA 0.731 5.051 4.320 -0.001 0.000 0.304 35 A C -0.077 177.332 177.584 -0.292 0.000 1.100 35 A CA -0.463 51.217 52.037 -0.595 0.000 0.839 35 A CB 0.856 19.305 19.000 -0.918 0.000 1.121 35 A HN 0.667 nan 8.150 nan 0.000 0.496 36 R N 0.615 121.043 120.500 -0.120 0.000 2.778 36 R HA 0.396 4.735 4.340 -0.001 0.000 0.277 36 R C -2.172 174.135 176.300 0.011 0.000 0.977 36 R CA -1.809 54.261 56.100 -0.051 0.000 0.950 36 R CB 1.173 31.463 30.300 -0.017 0.000 1.165 36 R HN 0.371 nan 8.270 nan 0.000 0.474 37 P HA -0.227 nan 4.420 nan 0.000 0.216 37 P C 0.207 177.540 177.300 0.054 0.000 1.154 37 P CA 1.506 64.625 63.100 0.031 0.000 0.865 37 P CB 0.142 31.851 31.700 0.014 0.000 0.789 38 D N -2.562 117.871 120.400 0.055 0.000 2.358 38 D HA 0.030 4.670 4.640 -0.001 0.000 0.224 38 D C -0.176 176.199 176.300 0.124 0.000 1.123 38 D CA -0.156 53.886 54.000 0.070 0.000 0.833 38 D CB -0.859 39.966 40.800 0.041 0.000 0.946 38 D HN 0.043 nan 8.370 nan 0.000 0.505 39 D N 0.801 121.293 120.400 0.153 0.000 2.372 39 D HA 0.234 4.873 4.640 -0.001 0.000 0.243 39 D C -0.322 176.097 176.300 0.199 0.000 1.121 39 D CA -0.256 53.874 54.000 0.216 0.000 0.898 39 D CB 1.386 42.392 40.800 0.343 0.000 1.202 39 D HN 0.131 nan 8.370 nan 0.000 0.428 40 L N 2.879 124.201 121.223 0.164 0.000 2.343 40 L HA 0.363 4.703 4.340 -0.001 0.000 0.278 40 L C -1.263 175.617 176.870 0.017 0.000 0.996 40 L CA -0.656 54.253 54.840 0.116 0.000 0.831 40 L CB 1.695 43.835 42.059 0.135 0.000 1.232 40 L HN 0.074 nan 8.230 nan 0.000 0.413 41 V N 6.615 126.502 119.914 -0.045 0.000 2.427 41 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 41 V C 0.189 176.180 176.094 -0.171 0.000 1.034 41 V CA -0.344 61.840 62.300 -0.194 0.000 0.893 41 V CB 1.536 33.126 31.823 -0.388 0.000 0.982 41 V HN 0.608 nan 8.190 nan 0.000 0.452 42 I N 4.479 124.926 120.570 -0.206 0.000 2.359 42 I HA 0.639 4.809 4.170 -0.001 0.000 0.284 42 I C 0.270 176.214 176.117 -0.287 0.000 1.018 42 I CA -0.257 60.908 61.300 -0.224 0.000 1.173 42 I CB 1.419 39.306 38.000 -0.188 0.000 1.326 42 I HN 0.693 nan 8.210 nan 0.000 0.462 43 A N 4.795 127.404 122.820 -0.352 0.000 2.337 43 A HA 0.942 5.261 4.320 -0.001 0.000 0.329 43 A C -0.162 177.187 177.584 -0.391 0.000 1.146 43 A CA -0.389 51.445 52.037 -0.339 0.000 0.800 43 A CB 1.352 20.039 19.000 -0.522 0.000 1.220 43 A HN 0.679 nan 8.150 nan 0.000 0.472 44 T N -1.240 113.208 114.554 -0.176 0.000 2.840 44 T HA 0.517 4.866 4.350 -0.001 0.000 0.317 44 T C -0.993 173.724 174.700 0.028 0.000 1.401 44 T CA -0.512 61.443 62.100 -0.241 0.000 1.028 44 T CB 0.683 69.419 68.868 -0.220 0.000 1.317 44 T HN 0.744 nan 8.240 nan 0.000 0.495 45 Y N 2.249 122.395 120.300 -0.258 0.000 2.304 45 Y HA 0.492 5.041 4.550 -0.001 0.000 0.327 45 Y C -2.460 173.132 175.900 -0.513 0.000 1.209 45 Y CA -1.777 56.019 58.100 -0.507 0.000 1.299 45 Y CB 0.857 39.135 38.460 -0.304 0.000 1.249 45 Y HN 0.479 nan 8.280 nan 0.000 0.519 46 P HA -0.096 nan 4.420 nan 0.000 0.264 46 P C -0.829 176.035 177.300 -0.728 0.000 1.179 46 P CA 0.887 63.187 63.100 -1.332 0.000 0.763 46 P CB 0.319 30.971 31.700 -1.746 0.000 0.806 47 K N 0.014 120.068 120.400 -0.576 0.000 3.160 47 K HA -0.137 4.183 4.320 -0.001 0.000 0.280 47 K C 0.414 176.904 176.600 -0.184 0.000 1.154 47 K CA 0.834 56.924 56.287 -0.329 0.000 0.822 47 K CB -2.860 29.482 32.500 -0.263 0.000 1.239 47 K HN 0.413 nan 8.250 nan 0.000 0.489 48 S N -0.613 115.011 115.700 -0.126 0.000 2.556 48 S HA 0.309 4.778 4.470 -0.001 0.000 0.216 48 S C 1.238 175.861 174.600 0.038 0.000 0.970 48 S CA 0.429 58.596 58.200 -0.056 0.000 0.912 48 S CB 0.882 64.075 63.200 -0.011 0.000 0.790 48 S HN 0.741 nan 8.310 nan 0.000 0.504 49 G N 1.217 110.067 108.800 0.084 0.000 2.141 49 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.164 49 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.164 49 G C 0.647 175.685 174.900 0.229 0.000 1.009 49 G CA 0.211 45.508 45.100 0.328 0.000 0.677 49 G HN 0.372 nan 8.290 nan 0.000 0.508 50 T N 0.851 115.464 114.554 0.098 0.000 2.653 50 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 50 T C 2.542 177.314 174.700 0.120 0.000 1.035 50 T CA 2.469 64.593 62.100 0.040 0.000 1.154 50 T CB -0.496 68.371 68.868 -0.001 0.000 0.862 50 T HN 0.483 nan 8.240 nan 0.000 0.441 51 T N 0.501 115.198 114.554 0.239 0.000 2.788 51 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 51 T C 1.456 176.337 174.700 0.301 0.000 1.044 51 T CA 1.070 63.349 62.100 0.299 0.000 1.139 51 T CB -0.330 68.836 68.868 0.496 0.000 0.867 51 T HN 0.456 nan 8.240 nan 0.000 0.454 52 W N 1.683 123.045 121.300 0.105 0.000 2.353 52 W HA -0.060 4.599 4.660 -0.001 0.000 0.319 52 W C 2.394 178.931 176.519 0.030 0.000 1.207 52 W CA 0.173 57.559 57.345 0.068 0.000 1.291 52 W CB -1.151 28.356 29.460 0.079 0.000 1.159 52 W HN 0.080 nan 8.180 nan 0.000 0.478 53 V N 0.681 120.672 119.914 0.128 0.000 2.626 53 V HA -0.221 3.898 4.120 -0.001 0.000 0.252 53 V C 2.332 178.429 176.094 0.005 0.000 1.067 53 V CA 2.598 64.860 62.300 -0.063 0.000 1.081 53 V CB -0.677 31.053 31.823 -0.156 0.000 0.686 53 V HN 0.139 nan 8.190 nan 0.000 0.468 54 S N -0.111 115.616 115.700 0.046 0.000 2.368 54 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 54 S C 1.869 176.520 174.600 0.084 0.000 1.029 54 S CA 1.696 59.915 58.200 0.031 0.000 0.988 54 S CB -0.267 62.944 63.200 0.018 0.000 0.838 54 S HN 0.749 nan 8.310 nan 0.000 0.462 55 E N 1.396 121.673 120.200 0.128 0.000 2.106 55 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 55 E C 1.765 178.489 176.600 0.206 0.000 0.984 55 E CA 0.847 57.346 56.400 0.164 0.000 0.806 55 E CB -0.321 29.473 29.700 0.158 0.000 0.750 55 E HN 0.512 nan 8.360 nan 0.000 0.458 56 I N -0.513 120.158 120.570 0.168 0.000 2.179 56 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 56 I C 2.150 178.336 176.117 0.116 0.000 1.088 56 I CA 0.845 62.224 61.300 0.131 0.000 1.357 56 I CB -0.282 37.739 38.000 0.035 0.000 1.051 56 I HN 0.034 nan 8.210 nan 0.000 0.409 57 V N 0.066 120.028 119.914 0.080 0.000 2.343 57 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 57 V C 2.298 178.418 176.094 0.044 0.000 1.051 57 V CA 1.919 64.253 62.300 0.055 0.000 1.036 57 V CB -0.801 31.003 31.823 -0.031 0.000 0.654 57 V HN 0.361 nan 8.190 nan 0.000 0.451 58 Y N -0.052 120.213 120.300 -0.058 0.000 2.165 58 Y HA -0.278 4.271 4.550 -0.001 0.000 0.286 58 Y C 2.537 178.473 175.900 0.061 0.000 1.155 58 Y CA 1.985 60.056 58.100 -0.048 0.000 1.164 58 Y CB -0.183 38.257 38.460 -0.033 0.000 0.978 58 Y HN 0.157 nan 8.280 nan 0.000 0.513 59 M N -0.994 118.733 119.600 0.213 0.000 2.175 59 M HA -0.214 4.266 4.480 -0.001 0.000 0.264 59 M C 2.055 178.415 176.300 0.101 0.000 1.063 59 M CA 1.604 56.992 55.300 0.147 0.000 1.119 59 M CB -0.372 32.324 32.600 0.161 0.000 1.377 59 M HN 0.276 nan 8.290 nan 0.000 0.415 60 I N -1.181 119.468 120.570 0.132 0.000 2.315 60 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 60 I C 2.017 178.214 176.117 0.135 0.000 1.117 60 I CA 1.528 62.905 61.300 0.129 0.000 1.404 60 I CB -0.413 37.686 38.000 0.164 0.000 1.071 60 I HN 0.239 nan 8.210 nan 0.000 0.419 61 Y N 0.817 121.054 120.300 -0.104 0.000 2.293 61 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 61 Y C 1.773 177.564 175.900 -0.183 0.000 1.137 61 Y CA 0.564 58.564 58.100 -0.166 0.000 1.202 61 Y CB 0.219 38.513 38.460 -0.277 0.000 0.990 61 Y HN -0.033 nan 8.280 nan 0.000 0.537 62 K N 0.457 120.837 120.400 -0.032 0.000 2.493 62 K HA 0.028 4.347 4.320 -0.001 0.000 0.207 62 K C -0.149 176.441 176.600 -0.018 0.000 1.033 62 K CA 0.219 56.474 56.287 -0.053 0.000 1.161 62 K CB 0.140 32.602 32.500 -0.063 0.000 0.873 62 K HN 0.186 nan 8.250 nan 0.000 0.491 63 E N 0.120 120.315 120.200 -0.009 0.000 2.440 63 E HA -0.216 4.134 4.350 -0.001 0.000 0.246 63 E C 0.573 177.176 176.600 0.006 0.000 1.165 63 E CA 1.083 57.481 56.400 -0.004 0.000 0.726 63 E CB -1.892 27.799 29.700 -0.015 0.000 1.271 63 E HN 0.670 nan 8.360 nan 0.000 0.397 64 G N -1.232 107.579 108.800 0.018 0.000 2.160 64 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.251 64 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.251 64 G C 0.155 175.046 174.900 -0.015 0.000 1.008 64 G CA 0.958 46.066 45.100 0.015 0.000 0.724 64 G HN 0.851 nan 8.290 nan 0.000 0.514 65 D N -0.017 120.374 120.400 -0.015 0.000 2.374 65 D HA 0.617 5.256 4.640 -0.001 0.000 0.240 65 D C 1.483 177.748 176.300 -0.059 0.000 1.229 65 D CA 0.286 54.270 54.000 -0.027 0.000 0.895 65 D CB 0.887 41.681 40.800 -0.009 0.000 1.046 65 D HN 0.462 nan 8.370 nan 0.000 0.498 66 V N 1.743 121.583 119.914 -0.122 0.000 2.392 66 V HA -0.107 4.012 4.120 -0.001 0.000 0.249 66 V C 3.230 179.260 176.094 -0.106 0.000 1.059 66 V CA 2.582 64.741 62.300 -0.235 0.000 1.051 66 V CB -0.873 30.799 31.823 -0.253 0.000 0.658 66 V HN 0.858 nan 8.190 nan 0.000 0.455 67 E N 0.264 120.435 120.200 -0.049 0.000 2.265 67 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 67 E C 2.056 178.655 176.600 -0.002 0.000 0.996 67 E CA 1.614 58.003 56.400 -0.019 0.000 0.832 67 E CB -0.519 29.175 29.700 -0.011 0.000 0.756 67 E HN 0.751 nan 8.360 nan 0.000 0.491 68 K N -0.876 119.532 120.400 0.013 0.000 2.262 68 K HA 0.084 4.403 4.320 -0.001 0.000 0.200 68 K C 2.076 178.751 176.600 0.125 0.000 1.049 68 K CA 0.796 57.120 56.287 0.062 0.000 0.979 68 K CB 0.058 32.597 32.500 0.065 0.000 0.773 68 K HN 0.432 nan 8.250 nan 0.000 0.474 69 C N 1.086 120.443 119.300 0.096 0.000 2.576 69 C HA 0.074 4.533 4.460 -0.001 0.000 0.267 69 C C 2.283 177.258 174.990 -0.026 0.000 1.364 69 C CA 0.806 59.879 59.018 0.091 0.000 1.723 69 C CB -0.658 27.144 27.740 0.104 0.000 1.778 69 C HN 0.505 nan 8.230 nan 0.000 0.572 70 K N 0.041 120.429 120.400 -0.020 0.000 2.374 70 K HA 0.360 4.679 4.320 -0.001 0.000 0.202 70 K C 1.670 178.234 176.600 -0.060 0.000 1.040 70 K CA 1.023 57.285 56.287 -0.042 0.000 1.085 70 K CB -0.732 31.760 32.500 -0.013 0.000 0.873 70 K HN 0.535 nan 8.250 nan 0.000 0.539 71 E N 0.808 120.983 120.200 -0.041 0.000 2.219 71 E HA -0.104 4.245 4.350 -0.001 0.000 0.198 71 E C 0.701 177.253 176.600 -0.080 0.000 0.998 71 E CA 1.321 57.698 56.400 -0.039 0.000 0.818 71 E CB -0.283 29.415 29.700 -0.002 0.000 0.741 71 E HN 0.661 nan 8.360 nan 0.000 0.477 72 D N -2.394 117.924 120.400 -0.137 0.000 2.639 72 D HA 0.288 4.928 4.640 -0.001 0.000 0.271 72 D C -0.589 175.524 176.300 -0.312 0.000 1.254 72 D CA 0.219 54.095 54.000 -0.206 0.000 0.810 72 D CB 1.876 42.558 40.800 -0.197 0.000 1.351 72 D HN 0.364 nan 8.370 nan 0.000 0.427 73 V N 0.695 120.340 119.914 -0.449 0.000 2.924 73 V HA 0.218 4.337 4.120 -0.001 0.000 0.305 73 V C 2.013 177.692 176.094 -0.691 0.000 1.073 73 V CA -0.528 61.391 62.300 -0.635 0.000 1.098 73 V CB 0.748 31.950 31.823 -1.035 0.000 1.000 73 V HN 0.669 nan 8.190 nan 0.000 0.484 74 I N 3.085 123.308 120.570 -0.578 0.000 2.194 74 I HA -0.202 3.968 4.170 -0.001 0.000 0.246 74 I C 1.815 177.736 176.117 -0.327 0.000 1.093 74 I CA 2.068 63.112 61.300 -0.426 0.000 1.355 74 I CB -0.515 37.313 38.000 -0.287 0.000 1.046 74 I HN 0.865 nan 8.210 nan 0.000 0.413 75 F N -0.588 119.194 119.950 -0.280 0.000 2.722 75 F HA 0.093 4.619 4.527 -0.001 0.000 0.298 75 F C 1.689 177.444 175.800 -0.074 0.000 1.175 75 F CA 0.402 58.333 58.000 -0.115 0.000 1.462 75 F CB -1.248 37.740 39.000 -0.020 0.000 1.111 75 F HN 0.074 nan 8.300 nan 0.000 0.592 76 N N 0.685 119.188 118.700 -0.329 0.000 2.516 76 N HA 0.097 4.836 4.740 -0.001 0.000 0.197 76 N C 1.728 177.152 175.510 -0.143 0.000 1.064 76 N CA 0.339 53.272 53.050 -0.196 0.000 0.866 76 N CB -0.117 38.197 38.487 -0.288 0.000 1.255 76 N HN 0.286 nan 8.380 nan 0.000 0.447 77 R N 0.309 120.667 120.500 -0.237 0.000 2.115 77 R HA 0.176 4.516 4.340 -0.001 0.000 0.230 77 R C 0.189 176.456 176.300 -0.055 0.000 1.111 77 R CA 0.853 56.833 56.100 -0.200 0.000 0.976 77 R CB 0.243 30.159 30.300 -0.640 0.000 0.870 77 R HN 0.127 nan 8.270 nan 0.000 0.445 78 I N 1.751 122.267 120.570 -0.089 0.000 2.595 78 I HA 0.246 4.415 4.170 -0.001 0.000 0.275 78 I C -2.487 173.635 176.117 0.009 0.000 1.092 78 I CA -2.434 58.854 61.300 -0.019 0.000 1.145 78 I CB 1.865 39.839 38.000 -0.044 0.000 1.276 78 I HN -0.276 nan 8.210 nan 0.000 0.497 79 P HA -0.102 nan 4.420 nan 0.000 0.264 79 P C -0.475 176.880 177.300 0.092 0.000 1.183 79 P CA 0.041 63.181 63.100 0.067 0.000 0.763 79 P CB 0.294 32.019 31.700 0.040 0.000 0.807 80 F N 5.431 125.345 119.950 -0.060 0.000 2.462 80 F HA 0.128 4.654 4.527 -0.001 0.000 0.354 80 F C 1.060 176.754 175.800 -0.176 0.000 1.192 80 F CA -1.179 56.757 58.000 -0.106 0.000 1.173 80 F CB -0.865 38.102 39.000 -0.055 0.000 1.402 80 F HN 0.157 nan 8.300 nan 0.000 0.595 81 L N 4.612 125.913 121.223 0.129 0.000 2.017 81 L HA -0.287 4.052 4.340 -0.001 0.000 0.234 81 L C 2.411 179.130 176.870 -0.252 0.000 1.097 81 L CA 2.637 57.396 54.840 -0.134 0.000 0.816 81 L CB -0.679 41.277 42.059 -0.172 0.000 0.914 81 L HN 0.661 nan 8.230 nan 0.000 0.444 82 E N -0.743 119.323 120.200 -0.223 0.000 2.502 82 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 82 E C 0.779 176.861 176.600 -0.863 0.000 1.062 82 E CA 0.375 56.521 56.400 -0.424 0.000 0.867 82 E CB -1.233 28.381 29.700 -0.143 0.000 0.888 82 E HN 0.471 nan 8.360 nan 0.000 0.510 83 C N 1.837 120.419 119.300 -1.198 0.000 2.576 83 C HA 0.530 4.989 4.460 -0.001 0.000 0.401 83 C C 0.100 174.560 174.990 -0.884 0.000 1.314 83 C CA -0.303 57.691 59.018 -1.707 0.000 1.855 83 C CB -0.882 25.922 27.740 -1.560 0.000 2.537 83 C HN 0.475 nan 8.230 nan 0.000 0.578 84 R N 3.720 123.781 120.500 -0.731 0.000 2.536 84 R HA 0.526 4.865 4.340 -0.001 0.000 0.269 84 R C -1.894 174.370 176.300 -0.059 0.000 1.113 84 R CA -0.515 55.386 56.100 -0.331 0.000 0.948 84 R CB 0.937 30.995 30.300 -0.402 0.000 1.237 84 R HN 0.638 nan 8.270 nan 0.000 0.441 85 K N 2.782 123.137 120.400 -0.075 0.000 2.601 85 K HA 0.167 4.487 4.320 -0.001 0.000 0.249 85 K C -1.384 175.204 176.600 -0.021 0.000 0.966 85 K CA -0.602 55.709 56.287 0.040 0.000 0.827 85 K CB 1.614 34.150 32.500 0.059 0.000 1.178 85 K HN 0.608 nan 8.250 nan 0.000 0.437 86 E N 3.684 123.905 120.200 0.035 0.000 2.765 86 E HA -0.146 4.203 4.350 -0.001 0.000 0.256 86 E C -0.363 176.244 176.600 0.012 0.000 0.935 86 E CA 0.884 57.301 56.400 0.028 0.000 0.954 86 E CB 0.121 29.893 29.700 0.121 0.000 0.908 86 E HN 0.719 nan 8.360 nan 0.000 0.500 87 N N 2.157 120.853 118.700 -0.007 0.000 2.778 87 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 87 N C -0.167 175.341 175.510 -0.003 0.000 1.069 87 N CA 1.196 54.245 53.050 -0.001 0.000 0.831 87 N CB -0.740 37.754 38.487 0.011 0.000 1.142 87 N HN 0.389 nan 8.380 nan 0.000 0.573 88 L N -1.023 120.192 121.223 -0.013 0.000 2.691 88 L HA 0.421 4.760 4.340 -0.001 0.000 0.185 88 L C 0.813 177.679 176.870 -0.008 0.000 1.081 88 L CA 1.132 55.968 54.840 -0.007 0.000 0.865 88 L CB -0.015 42.039 42.059 -0.007 0.000 1.370 88 L HN 0.311 nan 8.230 nan 0.000 0.488 89 M N -1.762 117.816 119.600 -0.035 0.000 2.465 89 M HA 0.409 4.888 4.480 -0.001 0.000 0.284 89 M C -1.594 174.641 176.300 -0.107 0.000 1.212 89 M CA -0.479 54.798 55.300 -0.038 0.000 0.910 89 M CB 2.486 35.074 32.600 -0.019 0.000 1.725 89 M HN 0.071 nan 8.290 nan 0.000 0.477 90 N N 0.652 119.293 118.700 -0.099 0.000 2.607 90 N HA 0.401 5.140 4.740 -0.001 0.000 0.271 90 N C 0.580 176.023 175.510 -0.111 0.000 1.142 90 N CA -0.095 52.865 53.050 -0.150 0.000 0.810 90 N CB 1.737 40.143 38.487 -0.135 0.000 1.306 90 N HN 0.970 nan 8.380 nan 0.000 0.536 91 G N 1.015 109.719 108.800 -0.161 0.000 2.459 91 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 91 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 91 G C 1.299 176.144 174.900 -0.091 0.000 1.183 91 G CA 0.916 45.944 45.100 -0.120 0.000 0.776 91 G HN 0.399 nan 8.290 nan 0.000 0.552 92 V N 0.903 120.752 119.914 -0.109 0.000 2.332 92 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 92 V C 2.709 178.865 176.094 0.103 0.000 1.055 92 V CA 2.415 64.721 62.300 0.011 0.000 1.038 92 V CB -0.416 31.435 31.823 0.046 0.000 0.651 92 V HN 0.472 nan 8.190 nan 0.000 0.450 93 K N -0.283 120.133 120.400 0.028 0.000 2.002 93 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 93 K C 2.277 178.905 176.600 0.047 0.000 1.048 93 K CA 1.859 58.165 56.287 0.032 0.000 0.930 93 K CB -0.195 32.300 32.500 -0.008 0.000 0.714 93 K HN 0.521 nan 8.250 nan 0.000 0.438 94 Q N 0.459 120.278 119.800 0.031 0.000 2.112 94 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 94 Q C 2.249 178.293 176.000 0.073 0.000 0.987 94 Q CA 1.833 57.661 55.803 0.041 0.000 0.858 94 Q CB -0.156 28.602 28.738 0.033 0.000 0.905 94 Q HN 0.359 nan 8.270 nan 0.000 0.420 95 L N 0.453 121.742 121.223 0.109 0.000 2.056 95 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 95 L C 1.872 178.864 176.870 0.203 0.000 1.078 95 L CA 0.837 55.790 54.840 0.189 0.000 0.749 95 L CB -0.367 41.853 42.059 0.268 0.000 0.901 95 L HN 0.189 nan 8.230 nan 0.000 0.433 96 D N 0.341 120.854 120.400 0.189 0.000 2.149 96 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 96 D C 1.716 178.046 176.300 0.050 0.000 0.990 96 D CA 1.278 55.332 54.000 0.089 0.000 0.839 96 D CB -0.060 40.775 40.800 0.059 0.000 0.948 96 D HN 0.442 nan 8.370 nan 0.000 0.460 97 E N -0.425 119.807 120.200 0.053 0.000 2.476 97 E HA 0.075 4.425 4.350 -0.001 0.000 0.191 97 E C 0.678 177.302 176.600 0.040 0.000 1.064 97 E CA -0.254 56.166 56.400 0.035 0.000 0.866 97 E CB 0.319 30.035 29.700 0.027 0.000 0.952 97 E HN 0.242 nan 8.360 nan 0.000 0.492 98 M N 1.430 121.064 119.600 0.058 0.000 2.318 98 M HA 0.228 4.707 4.480 -0.001 0.000 0.347 98 M C -0.931 175.402 176.300 0.056 0.000 1.175 98 M CA -0.612 54.725 55.300 0.061 0.000 1.075 98 M CB 0.953 33.602 32.600 0.082 0.000 1.614 98 M HN -0.200 nan 8.290 nan 0.000 0.456 99 N N 1.591 120.321 118.700 0.050 0.000 2.530 99 N HA 0.253 4.993 4.740 -0.001 0.000 0.277 99 N C -0.991 174.553 175.510 0.058 0.000 1.168 99 N CA -0.199 52.877 53.050 0.043 0.000 0.979 99 N CB 1.139 39.645 38.487 0.032 0.000 1.141 99 N HN 0.553 nan 8.380 nan 0.000 0.459 100 S N 1.671 117.402 115.700 0.051 0.000 2.593 100 S HA 0.302 4.772 4.470 -0.001 0.000 0.269 100 S C -2.110 172.527 174.600 0.063 0.000 1.334 100 S CA -0.865 57.375 58.200 0.067 0.000 1.015 100 S CB 0.191 63.420 63.200 0.049 0.000 0.912 100 S HN 0.491 nan 8.310 nan 0.000 0.541 101 P HA 0.281 nan 4.420 nan 0.000 0.282 101 P C -0.952 176.465 177.300 0.195 0.000 1.262 101 P CA -0.353 62.843 63.100 0.160 0.000 0.773 101 P CB 0.560 32.380 31.700 0.201 0.000 0.879 102 R N 2.725 123.322 120.500 0.162 0.000 2.404 102 R HA 0.564 4.904 4.340 -0.001 0.000 0.291 102 R C 0.109 176.469 176.300 0.100 0.000 1.025 102 R CA -0.758 55.423 56.100 0.136 0.000 0.991 102 R CB 0.936 31.332 30.300 0.160 0.000 1.053 102 R HN 0.490 nan 8.270 nan 0.000 0.479 103 I N 2.659 123.246 120.570 0.029 0.000 2.355 103 I HA 0.242 4.412 4.170 -0.001 0.000 0.288 103 I C -0.538 175.570 176.117 -0.014 0.000 0.999 103 I CA -0.912 60.357 61.300 -0.051 0.000 1.163 103 I CB 1.834 39.743 38.000 -0.151 0.000 1.316 103 I HN 0.198 nan 8.210 nan 0.000 0.454 104 V N 6.542 126.435 119.914 -0.034 0.000 2.398 104 V HA 0.325 4.444 4.120 -0.001 0.000 0.286 104 V C 0.111 176.113 176.094 -0.153 0.000 1.026 104 V CA -0.780 61.475 62.300 -0.075 0.000 0.868 104 V CB 1.588 33.359 31.823 -0.087 0.000 0.982 104 V HN 0.668 nan 8.190 nan 0.000 0.443 105 K N 3.090 123.399 120.400 -0.151 0.000 2.156 105 K HA 0.693 5.012 4.320 -0.001 0.000 0.271 105 K C -0.596 175.845 176.600 -0.265 0.000 0.995 105 K CA -0.134 55.999 56.287 -0.256 0.000 0.890 105 K CB 1.639 33.948 32.500 -0.318 0.000 1.073 105 K HN 0.777 nan 8.250 nan 0.000 0.454 106 T N 1.734 116.081 114.554 -0.346 0.000 2.853 106 T HA 0.288 4.637 4.350 -0.001 0.000 0.311 106 T C -0.837 173.711 174.700 -0.253 0.000 1.307 106 T CA -0.653 61.342 62.100 -0.176 0.000 1.019 106 T CB 0.957 69.806 68.868 -0.031 0.000 1.264 106 T HN 0.750 nan 8.240 nan 0.000 0.497 107 H N 2.444 121.546 119.070 0.054 0.000 2.674 107 H HA 0.399 4.954 4.556 -0.001 0.000 0.274 107 H C 0.282 175.779 175.328 0.281 0.000 1.121 107 H CA -0.092 55.837 56.048 -0.198 0.000 1.132 107 H CB 0.278 29.374 29.762 -1.109 0.000 1.606 107 H HN 0.327 nan 8.280 nan 0.000 0.558 108 L N 3.667 125.274 121.223 0.639 0.000 2.439 108 L HA 0.156 4.495 4.340 -0.001 0.000 0.269 108 L C -1.760 175.544 176.870 0.725 0.000 1.179 108 L CA -1.598 53.706 54.840 0.773 0.000 0.828 108 L CB 0.449 42.882 42.059 0.623 0.000 1.106 108 L HN -0.038 nan 8.230 nan 0.000 0.467 109 P HA 0.099 nan 4.420 nan 0.000 0.274 109 P C -2.233 175.050 177.300 -0.029 0.000 1.237 109 P CA -1.536 61.600 63.100 0.060 0.000 0.793 109 P CB 0.226 31.983 31.700 0.095 0.000 0.977 110 P HA -0.169 nan 4.420 nan 0.000 0.218 110 P C 0.976 178.246 177.300 -0.051 0.000 1.148 110 P CA 1.695 64.420 63.100 -0.625 0.000 0.822 110 P CB 0.040 30.968 31.700 -1.286 0.000 0.784 111 E N -0.252 119.877 120.200 -0.118 0.000 2.268 111 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 111 E C 1.885 178.555 176.600 0.116 0.000 0.995 111 E CA 0.776 57.160 56.400 -0.028 0.000 0.836 111 E CB -0.582 29.080 29.700 -0.063 0.000 0.763 111 E HN 0.321 nan 8.360 nan 0.000 0.491 112 L N 0.278 121.627 121.223 0.211 0.000 2.640 112 L HA 0.221 4.561 4.340 -0.001 0.000 0.230 112 L C 0.294 177.394 176.870 0.382 0.000 1.123 112 L CA -0.585 54.448 54.840 0.323 0.000 0.900 112 L CB 0.129 42.450 42.059 0.436 0.000 1.146 112 L HN 0.166 nan 8.230 nan 0.000 0.484 113 L N 2.147 123.599 121.223 0.381 0.000 2.490 113 L HA 0.219 4.558 4.340 -0.001 0.000 0.274 113 L C -2.041 175.038 176.870 0.348 0.000 1.201 113 L CA -1.122 53.908 54.840 0.317 0.000 0.869 113 L CB 0.061 42.232 42.059 0.187 0.000 1.123 113 L HN -0.201 nan 8.230 nan 0.000 0.484 114 P HA -0.018 nan 4.420 nan 0.000 0.262 114 P C 0.054 177.555 177.300 0.336 0.000 1.182 114 P CA 0.573 63.886 63.100 0.355 0.000 0.761 114 P CB 0.666 32.611 31.700 0.407 0.000 0.795 115 A N 3.491 126.483 122.820 0.287 0.000 1.997 115 A HA -0.257 4.063 4.320 -0.001 0.000 0.221 115 A C 2.452 180.165 177.584 0.214 0.000 1.172 115 A CA 2.389 54.610 52.037 0.308 0.000 0.645 115 A CB -1.466 17.657 19.000 0.206 0.000 0.813 115 A HN 0.531 nan 8.150 nan 0.000 0.454 116 S N -1.349 114.391 115.700 0.067 0.000 2.383 116 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 116 S C 1.657 176.204 174.600 -0.089 0.000 1.030 116 S CA 1.664 59.819 58.200 -0.076 0.000 1.002 116 S CB -0.578 62.468 63.200 -0.255 0.000 0.829 116 S HN 0.556 nan 8.310 nan 0.000 0.467 117 F N -0.185 119.761 119.950 -0.007 0.000 2.171 117 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 117 F C 1.991 177.717 175.800 -0.123 0.000 1.090 117 F CA 1.163 59.087 58.000 -0.126 0.000 1.293 117 F CB -0.447 38.365 39.000 -0.314 0.000 1.013 117 F HN 0.317 nan 8.300 nan 0.000 0.486 118 W N 0.482 121.943 121.300 0.269 0.000 2.443 118 W HA -0.068 4.591 4.660 -0.001 0.000 0.296 118 W C 2.292 178.874 176.519 0.105 0.000 1.202 118 W CA 0.577 58.020 57.345 0.163 0.000 1.312 118 W CB -0.483 29.045 29.460 0.113 0.000 1.120 118 W HN -0.062 nan 8.180 nan 0.000 0.536 119 E N 0.644 121.023 120.200 0.297 0.000 2.110 119 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 119 E C 1.661 178.334 176.600 0.122 0.000 0.988 119 E CA 1.066 57.566 56.400 0.168 0.000 0.804 119 E CB -0.221 29.541 29.700 0.103 0.000 0.745 119 E HN 0.263 nan 8.360 nan 0.000 0.458 120 K N 0.762 121.225 120.400 0.104 0.000 2.444 120 K HA -0.028 4.292 4.320 -0.001 0.000 0.193 120 K C -0.176 176.490 176.600 0.111 0.000 1.024 120 K CA 0.227 56.559 56.287 0.075 0.000 1.077 120 K CB 0.258 32.774 32.500 0.026 0.000 0.833 120 K HN -0.005 nan 8.250 nan 0.000 0.517 121 D N 1.070 121.572 120.400 0.170 0.000 2.686 121 D HA -0.169 4.470 4.640 -0.001 0.000 0.235 121 D C -0.689 175.711 176.300 0.166 0.000 1.160 121 D CA 0.272 54.391 54.000 0.197 0.000 0.645 121 D CB -1.574 39.318 40.800 0.153 0.000 1.039 121 D HN 0.214 nan 8.370 nan 0.000 0.423 122 C N 0.788 120.188 119.300 0.167 0.000 2.703 122 C HA 0.165 4.624 4.460 -0.001 0.000 0.411 122 C C 1.278 176.359 174.990 0.153 0.000 1.290 122 C CA -0.451 58.662 59.018 0.158 0.000 2.054 122 C CB 0.402 28.279 27.740 0.229 0.000 2.732 122 C HN 0.283 nan 8.230 nan 0.000 0.650 123 K N 1.531 122.016 120.400 0.141 0.000 2.326 123 K HA 0.538 4.857 4.320 -0.001 0.000 0.275 123 K C -0.629 176.101 176.600 0.216 0.000 1.018 123 K CA 0.423 56.827 56.287 0.195 0.000 0.962 123 K CB 0.426 32.986 32.500 0.100 0.000 0.953 123 K HN 0.502 nan 8.250 nan 0.000 0.475 124 I N 3.713 124.458 120.570 0.290 0.000 2.619 124 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 124 I C -0.638 175.529 176.117 0.083 0.000 1.100 124 I CA -0.768 60.611 61.300 0.132 0.000 1.043 124 I CB 1.917 39.989 38.000 0.120 0.000 1.239 124 I HN 0.402 nan 8.210 nan 0.000 0.420 125 I N 5.408 125.942 120.570 -0.060 0.000 2.406 125 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 125 I C -1.306 174.652 176.117 -0.266 0.000 0.999 125 I CA -0.763 60.424 61.300 -0.189 0.000 1.124 125 I CB 1.753 39.653 38.000 -0.165 0.000 1.289 125 I HN 0.442 nan 8.210 nan 0.000 0.441 126 Y N 7.316 127.330 120.300 -0.477 0.000 2.352 126 Y HA 0.637 5.187 4.550 -0.001 0.000 0.339 126 Y C -1.389 174.113 175.900 -0.663 0.000 0.992 126 Y CA -0.967 56.734 58.100 -0.666 0.000 1.100 126 Y CB 1.627 39.622 38.460 -0.775 0.000 1.192 126 Y HN 0.451 nan 8.280 nan 0.000 0.458 127 L N 7.011 127.553 121.223 -1.135 0.000 2.333 127 L HA 0.603 4.942 4.340 -0.001 0.000 0.280 127 L C -1.245 175.044 176.870 -0.970 0.000 1.004 127 L CA -0.550 53.789 54.840 -0.834 0.000 0.820 127 L CB 1.085 42.877 42.059 -0.446 0.000 1.247 127 L HN 0.864 nan 8.230 nan 0.000 0.416 128 C N 5.872 124.745 119.300 -0.712 0.000 2.454 128 C HA 0.842 5.302 4.460 -0.001 0.000 0.336 128 C C -0.270 174.827 174.990 0.178 0.000 1.189 128 C CA -0.551 58.289 59.018 -0.296 0.000 1.877 128 C CB 1.298 28.802 27.740 -0.393 0.000 2.348 128 C HN 1.015 nan 8.230 nan 0.000 0.508 129 R N 2.760 123.552 120.500 0.486 0.000 2.698 129 R HA 0.397 4.736 4.340 -0.001 0.000 0.275 129 R C -0.811 175.827 176.300 0.562 0.000 1.001 129 R CA -0.387 56.026 56.100 0.521 0.000 0.896 129 R CB 1.197 31.587 30.300 0.150 0.000 1.218 129 R HN 0.973 nan 8.270 nan 0.000 0.462 130 N N 2.051 120.869 118.700 0.197 0.000 2.412 130 N HA -0.016 4.723 4.740 -0.001 0.000 0.254 130 N C 0.838 176.054 175.510 -0.490 0.000 1.232 130 N CA 0.653 53.398 53.050 -0.508 0.000 0.880 130 N CB 1.363 39.440 38.487 -0.685 0.000 1.076 130 N HN 0.673 nan 8.380 nan 0.000 0.458 131 A N 3.206 125.505 122.820 -0.869 0.000 1.927 131 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 131 A C 1.939 179.043 177.584 -0.799 0.000 1.185 131 A CA 1.670 53.004 52.037 -1.171 0.000 0.639 131 A CB -0.672 17.650 19.000 -1.130 0.000 0.820 131 A HN 0.855 nan 8.150 nan 0.000 0.451 132 K N -0.783 119.097 120.400 -0.866 0.000 2.057 132 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 132 K C 1.502 177.895 176.600 -0.346 0.000 1.049 132 K CA 1.393 57.129 56.287 -0.919 0.000 0.931 132 K CB -0.229 31.344 32.500 -1.545 0.000 0.714 132 K HN 0.396 nan 8.250 nan 0.000 0.440 133 D N 0.415 120.664 120.400 -0.251 0.000 2.183 133 D HA -0.094 4.545 4.640 -0.001 0.000 0.203 133 D C 1.917 178.153 176.300 -0.107 0.000 0.969 133 D CA 0.701 54.657 54.000 -0.075 0.000 0.842 133 D CB -0.043 40.719 40.800 -0.064 0.000 0.957 133 D HN -0.084 nan 8.370 nan 0.000 0.484 134 V N 1.342 121.149 119.914 -0.178 0.000 2.358 134 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 134 V C 2.517 178.632 176.094 0.034 0.000 1.047 134 V CA 1.730 63.996 62.300 -0.056 0.000 1.035 134 V CB -0.662 31.157 31.823 -0.007 0.000 0.658 134 V HN 0.170 nan 8.190 nan 0.000 0.452 135 A N -0.282 122.373 122.820 -0.274 0.000 1.902 135 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 135 A C 2.385 180.118 177.584 0.249 0.000 1.181 135 A CA 2.143 54.026 52.037 -0.257 0.000 0.623 135 A CB -0.659 17.905 19.000 -0.726 0.000 0.818 135 A HN 0.341 nan 8.150 nan 0.000 0.443 136 V N -0.627 119.412 119.914 0.208 0.000 2.295 136 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 136 V C 2.800 179.047 176.094 0.255 0.000 1.049 136 V CA 2.335 64.731 62.300 0.160 0.000 1.024 136 V CB -0.811 30.961 31.823 -0.085 0.000 0.648 136 V HN 0.647 nan 8.190 nan 0.000 0.447 137 S N -1.054 114.764 115.700 0.197 0.000 2.382 137 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 137 S C 1.942 176.758 174.600 0.360 0.000 1.027 137 S CA 1.523 59.848 58.200 0.208 0.000 0.991 137 S CB -0.421 62.791 63.200 0.020 0.000 0.823 137 S HN 0.598 nan 8.310 nan 0.000 0.469 138 F N 0.083 120.175 119.950 0.237 0.000 2.234 138 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 138 F C 2.086 178.026 175.800 0.233 0.000 1.087 138 F CA 1.048 59.269 58.000 0.368 0.000 1.340 138 F CB -0.216 39.133 39.000 0.581 0.000 1.031 138 F HN 0.382 nan 8.300 nan 0.000 0.500 139 Y N 0.000 120.252 120.300 -0.081 0.000 2.145 139 Y HA -0.346 4.203 4.550 -0.001 0.000 0.286 139 Y C 1.946 177.618 175.900 -0.380 0.000 1.145 139 Y CA 2.044 59.655 58.100 -0.815 0.000 1.148 139 Y CB -0.796 37.296 38.460 -0.613 0.000 0.981 139 Y HN 0.046 nan 8.280 nan 0.000 0.507 140 Y N -1.593 118.670 120.300 -0.062 0.000 2.352 140 Y HA -0.218 4.331 4.550 -0.001 0.000 0.292 140 Y C 2.164 178.069 175.900 0.008 0.000 1.136 140 Y CA 1.400 59.443 58.100 -0.096 0.000 1.227 140 Y CB -0.575 37.888 38.460 0.004 0.000 0.991 140 Y HN 0.262 nan 8.280 nan 0.000 0.545 141 F N -0.772 119.266 119.950 0.146 0.000 2.186 141 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 141 F C 1.791 177.491 175.800 -0.167 0.000 1.090 141 F CA 1.105 59.176 58.000 0.119 0.000 1.307 141 F CB -0.594 38.606 39.000 0.333 0.000 1.019 141 F HN -0.037 nan 8.300 nan 0.000 0.489 142 F N 0.408 120.138 119.950 -0.367 0.000 2.102 142 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 142 F C 2.188 177.714 175.800 -0.456 0.000 1.105 142 F CA 1.623 59.239 58.000 -0.638 0.000 1.239 142 F CB -0.953 37.786 39.000 -0.435 0.000 0.991 142 F HN -0.113 nan 8.300 nan 0.000 0.474 143 L N -0.968 120.121 121.223 -0.223 0.000 2.141 143 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 143 L C 2.444 179.232 176.870 -0.138 0.000 1.094 143 L CA 1.179 55.900 54.840 -0.197 0.000 0.763 143 L CB -0.542 41.356 42.059 -0.268 0.000 0.908 143 L HN 0.253 nan 8.230 nan 0.000 0.437 144 M N -0.449 119.060 119.600 -0.151 0.000 2.325 144 M HA 0.063 4.542 4.480 -0.001 0.000 0.265 144 M C 0.401 176.582 176.300 -0.198 0.000 1.094 144 M CA 0.854 56.080 55.300 -0.124 0.000 1.161 144 M CB 0.555 33.130 32.600 -0.041 0.000 1.358 144 M HN -0.091 nan 8.290 nan 0.000 0.446 145 V N 2.538 122.222 119.914 -0.383 0.000 2.432 145 V HA 0.434 4.554 4.120 -0.001 0.000 0.275 145 V C 0.445 176.482 176.094 -0.095 0.000 1.043 145 V CA -0.961 61.133 62.300 -0.344 0.000 0.925 145 V CB 0.608 31.986 31.823 -0.742 0.000 0.985 145 V HN 0.390 nan 8.190 nan 0.000 0.466 146 A N 3.730 126.492 122.820 -0.097 0.000 2.498 146 A HA 0.544 4.863 4.320 -0.001 0.000 0.239 146 A C 1.419 178.941 177.584 -0.103 0.000 1.068 146 A CA 0.714 52.707 52.037 -0.074 0.000 0.766 146 A CB -0.200 18.754 19.000 -0.078 0.000 1.003 146 A HN 2.107 nan 8.150 nan 0.000 0.497 147 G N 1.099 109.821 108.800 -0.129 0.000 2.211 147 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.201 147 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.201 147 G C -0.017 174.674 174.900 -0.349 0.000 0.997 147 G CA 0.321 45.286 45.100 -0.226 0.000 0.652 147 G HN 1.095 nan 8.290 nan 0.000 0.500 148 H N 1.756 120.692 119.070 -0.223 0.000 2.479 148 H HA 0.595 5.150 4.556 -0.001 0.000 0.335 148 H C -1.818 173.360 175.328 -0.249 0.000 1.142 148 H CA -0.967 54.891 56.048 -0.317 0.000 1.234 148 H CB 2.005 31.510 29.762 -0.428 0.000 1.503 148 H HN 0.215 nan 8.280 nan 0.000 0.510 149 P HA 0.065 nan 4.420 nan 0.000 0.282 149 P C -0.515 176.889 177.300 0.173 0.000 1.287 149 P CA -0.675 62.391 63.100 -0.058 0.000 0.792 149 P CB 1.034 32.615 31.700 -0.200 0.000 1.163 150 N N 0.983 119.781 118.700 0.164 0.000 2.468 150 N HA 0.041 4.780 4.740 -0.001 0.000 0.265 150 N C -1.305 174.387 175.510 0.304 0.000 1.199 150 N CA -1.343 51.810 53.050 0.171 0.000 0.928 150 N CB 0.088 38.640 38.487 0.108 0.000 1.059 150 N HN 0.204 nan 8.380 nan 0.000 0.467 151 P HA 0.121 nan 4.420 nan 0.000 0.242 151 P C 0.523 177.966 177.300 0.239 0.000 1.197 151 P CA 0.530 63.784 63.100 0.257 0.000 0.765 151 P CB -0.244 31.329 31.700 -0.211 0.000 0.936 152 G N 0.885 109.789 108.800 0.174 0.000 2.693 152 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.226 152 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.226 152 G C -0.060 174.946 174.900 0.175 0.000 1.354 152 G CA -0.111 45.065 45.100 0.126 0.000 0.873 152 G HN 0.528 nan 8.290 nan 0.000 0.562 153 S N -1.010 114.750 115.700 0.101 0.000 2.617 153 S HA 0.514 4.984 4.470 -0.001 0.000 0.259 153 S C 1.260 175.872 174.600 0.021 0.000 1.301 153 S CA 0.694 58.946 58.200 0.087 0.000 0.984 153 S CB 1.050 64.266 63.200 0.025 0.000 0.954 153 S HN 1.469 nan 8.310 nan 0.000 0.572 154 F N 1.990 121.748 119.950 -0.321 0.000 2.102 154 F HA 0.092 4.618 4.527 -0.001 0.000 0.298 154 F C -1.044 174.530 175.800 -0.377 0.000 1.105 154 F CA 1.104 58.707 58.000 -0.662 0.000 1.239 154 F CB -1.150 37.407 39.000 -0.738 0.000 0.991 154 F HN 0.462 nan 8.300 nan 0.000 0.474 155 P HA -0.183 nan 4.420 nan 0.000 0.215 155 P C 1.095 178.223 177.300 -0.285 0.000 1.153 155 P CA 1.970 64.874 63.100 -0.326 0.000 0.853 155 P CB -0.069 31.544 31.700 -0.144 0.000 0.788 156 E N -1.683 118.408 120.200 -0.182 0.000 2.077 156 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 156 E C 1.801 178.292 176.600 -0.180 0.000 0.989 156 E CA 0.889 57.203 56.400 -0.144 0.000 0.800 156 E CB -0.606 29.050 29.700 -0.073 0.000 0.746 156 E HN 0.204 nan 8.360 nan 0.000 0.452 157 F N 0.999 120.754 119.950 -0.325 0.000 2.146 157 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 157 F C 2.057 177.648 175.800 -0.349 0.000 1.096 157 F CA 0.907 58.708 58.000 -0.331 0.000 1.275 157 F CB -0.175 38.663 39.000 -0.270 0.000 1.008 157 F HN -0.205 nan 8.300 nan 0.000 0.480 158 V N 0.295 119.873 119.914 -0.559 0.000 2.490 158 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 158 V C 2.490 178.446 176.094 -0.229 0.000 1.061 158 V CA 2.000 64.009 62.300 -0.484 0.000 1.064 158 V CB -0.620 30.806 31.823 -0.662 0.000 0.670 158 V HN 0.291 nan 8.190 nan 0.000 0.461 159 E N 0.271 120.317 120.200 -0.257 0.000 2.051 159 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 159 E C 2.347 178.827 176.600 -0.200 0.000 0.991 159 E CA 0.988 57.273 56.400 -0.193 0.000 0.799 159 E CB -0.166 29.430 29.700 -0.173 0.000 0.748 159 E HN 0.432 nan 8.360 nan 0.000 0.449 160 K N 0.068 120.293 120.400 -0.293 0.000 2.063 160 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 160 K C 2.178 178.647 176.600 -0.219 0.000 1.048 160 K CA 0.761 56.873 56.287 -0.291 0.000 0.928 160 K CB -0.782 31.444 32.500 -0.456 0.000 0.713 160 K HN 0.171 nan 8.250 nan 0.000 0.442 161 F N 1.564 121.235 119.950 -0.464 0.000 2.102 161 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 161 F C 2.325 178.158 175.800 0.056 0.000 1.105 161 F CA 1.435 59.301 58.000 -0.224 0.000 1.239 161 F CB -0.142 38.701 39.000 -0.262 0.000 0.991 161 F HN -0.089 nan 8.300 nan 0.000 0.474 162 M N -0.466 119.238 119.600 0.172 0.000 2.213 162 M HA -0.199 4.281 4.480 -0.001 0.000 0.263 162 M C 1.483 177.739 176.300 -0.072 0.000 1.062 162 M CA 1.218 56.499 55.300 -0.031 0.000 1.105 162 M CB -0.324 31.922 32.600 -0.591 0.000 1.385 162 M HN 0.140 nan 8.290 nan 0.000 0.417 163 Q N -0.377 119.384 119.800 -0.065 0.000 2.403 163 Q HA 0.164 4.503 4.340 -0.001 0.000 0.203 163 Q C 1.266 177.293 176.000 0.044 0.000 0.932 163 Q CA 0.751 56.546 55.803 -0.012 0.000 0.945 163 Q CB 0.187 28.910 28.738 -0.026 0.000 1.045 163 Q HN 0.696 nan 8.270 nan 0.000 0.511 164 G N 1.398 110.223 108.800 0.043 0.000 2.153 164 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 164 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 164 G C 0.208 175.160 174.900 0.087 0.000 0.994 164 G CA 0.068 45.214 45.100 0.076 0.000 0.698 164 G HN 0.249 nan 8.290 nan 0.000 0.521 165 Q N -0.013 119.829 119.800 0.070 0.000 3.122 165 Q HA 0.455 4.795 4.340 -0.001 0.000 0.360 165 Q C 0.555 176.634 176.000 0.133 0.000 1.300 165 Q CA 0.592 56.487 55.803 0.155 0.000 0.982 165 Q CB 0.310 29.187 28.738 0.231 0.000 1.534 165 Q HN 1.237 nan 8.270 nan 0.000 0.474 166 V N -3.545 116.397 119.914 0.046 0.000 3.188 166 V HA 0.684 4.803 4.120 -0.001 0.000 0.305 166 V C -2.928 173.088 176.094 -0.131 0.000 1.232 166 V CA -3.148 59.151 62.300 -0.002 0.000 1.043 166 V CB 1.950 33.819 31.823 0.076 0.000 1.068 166 V HN -0.024 nan 8.190 nan 0.000 0.439 167 P HA 0.232 nan 4.420 nan 0.000 0.262 167 P C -0.821 176.561 177.300 0.137 0.000 1.182 167 P CA 1.143 63.996 63.100 -0.411 0.000 0.761 167 P CB -0.306 31.049 31.700 -0.576 0.000 0.795 168 Y N 0.725 121.031 120.300 0.010 0.000 4.936 168 Y HA -0.265 4.284 4.550 -0.001 0.000 0.266 168 Y C 1.448 177.511 175.900 0.270 0.000 0.909 168 Y CA 1.145 59.341 58.100 0.159 0.000 1.828 168 Y CB -2.115 36.380 38.460 0.059 0.000 1.283 168 Y HN 0.841 nan 8.280 nan 0.000 0.511 169 G N 0.164 109.139 108.800 0.292 0.000 2.598 169 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 169 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 169 G C -0.011 175.118 174.900 0.382 0.000 1.302 169 G CA -0.087 45.188 45.100 0.292 0.000 0.903 169 G HN 1.201 nan 8.290 nan 0.000 0.575 170 S N -0.109 115.766 115.700 0.293 0.000 2.509 170 S HA 0.190 4.659 4.470 -0.001 0.000 0.287 170 S C 1.068 175.782 174.600 0.190 0.000 1.248 170 S CA 0.995 59.347 58.200 0.254 0.000 1.089 170 S CB -0.077 63.282 63.200 0.266 0.000 0.900 170 S HN 1.220 nan 8.310 nan 0.000 0.496 171 W N 6.521 127.559 121.300 -0.438 0.000 2.342 171 W HA -0.191 4.468 4.660 -0.001 0.000 0.297 171 W C 0.873 177.164 176.519 -0.380 0.000 1.213 171 W CA 1.475 58.245 57.345 -0.957 0.000 1.251 171 W CB -0.450 28.214 29.460 -1.326 0.000 1.136 171 W HN 0.963 nan 8.180 nan 0.000 0.526 172 Y N 0.892 121.243 120.300 0.085 0.000 2.114 172 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 172 Y C 2.498 178.321 175.900 -0.130 0.000 1.143 172 Y CA 2.147 60.217 58.100 -0.049 0.000 1.135 172 Y CB -1.215 37.277 38.460 0.053 0.000 0.980 172 Y HN -0.122 nan 8.280 nan 0.000 0.499 173 K N -0.859 119.629 120.400 0.148 0.000 2.097 173 K HA -0.204 4.115 4.320 -0.001 0.000 0.205 173 K C 2.008 178.656 176.600 0.081 0.000 1.050 173 K CA 1.310 57.652 56.287 0.091 0.000 0.938 173 K CB -0.460 32.110 32.500 0.116 0.000 0.718 173 K HN 0.462 nan 8.250 nan 0.000 0.442 174 H N 1.233 120.322 119.070 0.031 0.000 2.270 174 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 174 H C 2.115 177.516 175.328 0.122 0.000 1.077 174 H CA 2.204 58.346 56.048 0.156 0.000 1.294 174 H CB 0.043 29.985 29.762 0.300 0.000 1.371 174 H HN 0.084 nan 8.280 nan 0.000 0.491 175 V N -0.662 119.265 119.914 0.022 0.000 2.548 175 V HA -0.109 4.011 4.120 -0.001 0.000 0.249 175 V C 2.280 178.439 176.094 0.108 0.000 1.055 175 V CA 1.601 63.940 62.300 0.065 0.000 1.065 175 V CB -0.431 31.177 31.823 -0.359 0.000 0.681 175 V HN 0.152 nan 8.190 nan 0.000 0.462 176 K N 0.829 121.221 120.400 -0.012 0.000 2.097 176 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 176 K C 2.485 179.127 176.600 0.069 0.000 1.050 176 K CA 1.647 57.955 56.287 0.035 0.000 0.938 176 K CB -0.271 32.222 32.500 -0.011 0.000 0.718 176 K HN 0.546 nan 8.250 nan 0.000 0.442 177 S N 0.214 115.901 115.700 -0.022 0.000 2.368 177 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 177 S C 1.527 176.024 174.600 -0.172 0.000 1.029 177 S CA 0.978 59.090 58.200 -0.145 0.000 0.988 177 S CB -0.264 62.771 63.200 -0.275 0.000 0.838 177 S HN 0.398 nan 8.310 nan 0.000 0.462 178 W N 1.134 122.328 121.300 -0.176 0.000 2.425 178 W HA -0.004 4.656 4.660 -0.001 0.000 0.277 178 W C 2.146 178.683 176.519 0.031 0.000 1.231 178 W CA 0.085 57.268 57.345 -0.270 0.000 1.248 178 W CB -0.210 28.591 29.460 -1.099 0.000 1.117 178 W HN 0.418 nan 8.180 nan 0.000 0.568 179 W N 1.630 122.985 121.300 0.092 0.000 2.358 179 W HA -0.204 4.455 4.660 -0.001 0.000 0.303 179 W C 1.535 177.960 176.519 -0.155 0.000 1.208 179 W CA 1.485 58.676 57.345 -0.256 0.000 1.274 179 W CB -0.107 29.150 29.460 -0.339 0.000 1.138 179 W HN -0.143 nan 8.180 nan 0.000 0.515 180 E N 0.778 120.937 120.200 -0.069 0.000 2.077 180 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 180 E C 1.945 178.437 176.600 -0.180 0.000 0.989 180 E CA 1.236 57.527 56.400 -0.183 0.000 0.800 180 E CB -0.544 29.092 29.700 -0.106 0.000 0.746 180 E HN 0.185 nan 8.360 nan 0.000 0.452 181 K N 0.086 120.431 120.400 -0.091 0.000 2.097 181 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 181 K C 2.085 178.727 176.600 0.070 0.000 1.049 181 K CA 1.099 57.383 56.287 -0.006 0.000 0.933 181 K CB -0.820 31.742 32.500 0.103 0.000 0.717 181 K HN 0.239 nan 8.250 nan 0.000 0.442 182 G N 1.405 110.241 108.800 0.060 0.000 2.625 182 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.214 182 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.214 182 G C 1.376 176.168 174.900 -0.179 0.000 1.132 182 G CA 0.278 45.396 45.100 0.030 0.000 0.782 182 G HN 0.327 nan 8.290 nan 0.000 0.538 183 K N 0.356 120.590 120.400 -0.278 0.000 2.288 183 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 183 K C 1.436 177.971 176.600 -0.108 0.000 1.048 183 K CA 0.157 56.283 56.287 -0.269 0.000 0.956 183 K CB 0.079 32.411 32.500 -0.280 0.000 0.746 183 K HN 0.253 nan 8.250 nan 0.000 0.461 184 S N 1.405 117.084 115.700 -0.036 0.000 2.565 184 S HA 0.110 4.579 4.470 -0.001 0.000 0.276 184 S C -1.631 173.022 174.600 0.088 0.000 1.326 184 S CA -1.645 56.577 58.200 0.036 0.000 1.045 184 S CB 0.855 64.105 63.200 0.084 0.000 0.918 184 S HN -0.011 nan 8.310 nan 0.000 0.505 185 P HA -0.007 nan 4.420 nan 0.000 0.230 185 P C 0.942 178.421 177.300 0.299 0.000 1.158 185 P CA 0.436 63.636 63.100 0.166 0.000 0.769 185 P CB 0.170 31.944 31.700 0.122 0.000 0.807 186 R N 0.182 120.840 120.500 0.263 0.000 2.275 186 R HA 0.108 4.447 4.340 -0.001 0.000 0.199 186 R C 0.178 176.749 176.300 0.451 0.000 0.989 186 R CA 0.565 56.862 56.100 0.328 0.000 1.016 186 R CB -0.389 30.053 30.300 0.237 0.000 0.918 186 R HN -0.018 nan 8.270 nan 0.000 0.473 187 V N 2.050 122.166 119.914 0.336 0.000 2.349 187 V HA 0.282 4.402 4.120 -0.001 0.000 0.284 187 V C -0.967 175.164 176.094 0.062 0.000 1.014 187 V CA -1.119 61.337 62.300 0.259 0.000 0.826 187 V CB 1.358 33.383 31.823 0.337 0.000 1.009 187 V HN 0.014 nan 8.190 nan 0.000 0.431 188 L N 5.732 126.781 121.223 -0.290 0.000 2.315 188 L HA 0.460 4.799 4.340 -0.001 0.000 0.283 188 L C -0.603 176.166 176.870 -0.167 0.000 1.089 188 L CA 0.251 54.813 54.840 -0.463 0.000 0.833 188 L CB 0.340 41.668 42.059 -1.218 0.000 1.170 188 L HN 0.544 nan 8.230 nan 0.000 0.442 189 F N 6.338 126.216 119.950 -0.120 0.000 2.390 189 F HA 0.503 5.030 4.527 -0.001 0.000 0.361 189 F C -0.687 175.078 175.800 -0.058 0.000 1.124 189 F CA -0.379 57.608 58.000 -0.020 0.000 1.149 189 F CB 0.434 39.471 39.000 0.062 0.000 1.160 189 F HN 0.346 nan 8.300 nan 0.000 0.501 190 L N 5.478 126.491 121.223 -0.349 0.000 2.322 190 L HA 0.539 4.879 4.340 -0.001 0.000 0.269 190 L C -1.149 175.480 176.870 -0.400 0.000 1.012 190 L CA -1.046 53.670 54.840 -0.207 0.000 0.815 190 L CB 1.855 43.780 42.059 -0.223 0.000 1.295 190 L HN 0.393 nan 8.230 nan 0.000 0.438 191 F N -0.467 119.472 119.950 -0.018 0.000 2.482 191 F HA 0.240 4.766 4.527 -0.001 0.000 0.331 191 F C 0.630 176.468 175.800 0.064 0.000 1.115 191 F CA -0.488 57.550 58.000 0.062 0.000 0.955 191 F CB 1.348 40.413 39.000 0.108 0.000 1.136 191 F HN 0.336 nan 8.300 nan 0.000 0.452 192 Y N 1.716 122.126 120.300 0.184 0.000 2.165 192 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 192 Y C 1.884 177.903 175.900 0.199 0.000 1.155 192 Y CA 2.092 60.277 58.100 0.142 0.000 1.164 192 Y CB 0.088 38.675 38.460 0.213 0.000 0.978 192 Y HN 0.639 nan 8.280 nan 0.000 0.513 193 E N 0.238 120.715 120.200 0.462 0.000 2.204 193 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 193 E C 1.664 178.355 176.600 0.152 0.000 0.990 193 E CA 1.507 58.101 56.400 0.323 0.000 0.821 193 E CB -0.246 29.683 29.700 0.382 0.000 0.750 193 E HN 0.547 nan 8.360 nan 0.000 0.477 194 D N -0.321 120.163 120.400 0.139 0.000 2.162 194 D HA -0.037 4.603 4.640 -0.001 0.000 0.203 194 D C 1.880 178.157 176.300 -0.038 0.000 0.967 194 D CA 0.537 54.573 54.000 0.060 0.000 0.840 194 D CB -0.096 40.768 40.800 0.106 0.000 0.972 194 D HN 0.166 nan 8.370 nan 0.000 0.482 195 L N 0.580 121.698 121.223 -0.175 0.000 2.083 195 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 195 L C 2.329 179.120 176.870 -0.132 0.000 1.083 195 L CA 0.951 55.556 54.840 -0.392 0.000 0.752 195 L CB -0.217 41.183 42.059 -1.098 0.000 0.899 195 L HN -0.051 nan 8.230 nan 0.000 0.433 196 K N 0.055 120.432 120.400 -0.037 0.000 2.025 196 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 196 K C 1.927 178.575 176.600 0.080 0.000 1.049 196 K CA 1.242 57.593 56.287 0.108 0.000 0.933 196 K CB -0.195 32.346 32.500 0.069 0.000 0.714 196 K HN 0.350 nan 8.250 nan 0.000 0.438 197 E N 0.470 120.703 120.200 0.055 0.000 2.072 197 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 197 E C -0.238 176.387 176.600 0.042 0.000 0.985 197 E CA 1.022 57.452 56.400 0.049 0.000 0.801 197 E CB 0.304 30.032 29.700 0.047 0.000 0.750 197 E HN 0.014 nan 8.360 nan 0.000 0.452 198 D N -0.436 119.983 120.400 0.031 0.000 2.527 198 D HA 0.029 4.668 4.640 -0.001 0.000 0.242 198 D C 0.222 176.531 176.300 0.014 0.000 1.285 198 D CA -0.276 53.742 54.000 0.029 0.000 0.886 198 D CB 0.413 41.228 40.800 0.025 0.000 1.402 198 D HN 0.113 nan 8.370 nan 0.000 0.528 199 I N 2.867 123.457 120.570 0.033 0.000 2.264 199 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 199 I C 2.202 178.322 176.117 0.005 0.000 1.111 199 I CA 1.562 62.871 61.300 0.015 0.000 1.382 199 I CB -0.118 37.952 38.000 0.116 0.000 1.060 199 I HN 0.375 nan 8.210 nan 0.000 0.418 200 R N 0.600 121.116 120.500 0.027 0.000 2.091 200 R HA -0.258 4.081 4.340 -0.001 0.000 0.238 200 R C 2.459 178.760 176.300 0.001 0.000 1.136 200 R CA 2.042 58.153 56.100 0.020 0.000 0.959 200 R CB -0.378 29.939 30.300 0.029 0.000 0.856 200 R HN 0.402 nan 8.270 nan 0.000 0.437 201 K N 0.005 120.407 120.400 0.004 0.000 2.097 201 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 201 K C 1.634 178.228 176.600 -0.010 0.000 1.049 201 K CA 1.570 57.860 56.287 0.005 0.000 0.933 201 K CB 0.132 32.642 32.500 0.017 0.000 0.717 201 K HN 0.161 nan 8.250 nan 0.000 0.442 202 E N 0.373 120.554 120.200 -0.033 0.000 2.112 202 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 202 E C 2.130 178.689 176.600 -0.069 0.000 0.979 202 E CA 0.699 57.062 56.400 -0.060 0.000 0.814 202 E CB -0.188 29.439 29.700 -0.121 0.000 0.762 202 E HN 0.123 nan 8.360 nan 0.000 0.460 203 V N 1.735 121.611 119.914 -0.062 0.000 2.343 203 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 203 V C 2.397 178.454 176.094 -0.061 0.000 1.051 203 V CA 1.330 63.602 62.300 -0.048 0.000 1.036 203 V CB -0.415 31.398 31.823 -0.015 0.000 0.654 203 V HN 0.195 nan 8.190 nan 0.000 0.451 204 I N -0.159 120.362 120.570 -0.082 0.000 2.226 204 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 204 I C 2.588 178.569 176.117 -0.226 0.000 1.100 204 I CA 1.728 62.917 61.300 -0.184 0.000 1.374 204 I CB -0.414 37.501 38.000 -0.142 0.000 1.057 204 I HN 0.297 nan 8.210 nan 0.000 0.413 205 K N 1.454 121.816 120.400 -0.063 0.000 2.057 205 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 205 K C 2.179 178.827 176.600 0.079 0.000 1.049 205 K CA 1.398 57.709 56.287 0.039 0.000 0.931 205 K CB -0.052 32.474 32.500 0.043 0.000 0.714 205 K HN 0.268 nan 8.250 nan 0.000 0.440 206 L N 0.863 122.106 121.223 0.033 0.000 2.093 206 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 206 L C 2.352 179.305 176.870 0.138 0.000 1.085 206 L CA 0.852 55.750 54.840 0.097 0.000 0.755 206 L CB -0.209 41.869 42.059 0.031 0.000 0.904 206 L HN 0.220 nan 8.230 nan 0.000 0.435 207 I N -0.970 119.617 120.570 0.028 0.000 2.179 207 I HA -0.338 3.831 4.170 -0.001 0.000 0.242 207 I C 2.351 178.524 176.117 0.093 0.000 1.088 207 I CA 1.510 62.820 61.300 0.016 0.000 1.357 207 I CB -0.444 37.501 38.000 -0.091 0.000 1.051 207 I HN 0.318 nan 8.210 nan 0.000 0.409 208 H N -0.696 118.431 119.070 0.096 0.000 2.389 208 H HA -0.204 4.351 4.556 -0.001 0.000 0.299 208 H C 2.061 177.459 175.328 0.115 0.000 1.081 208 H CA 1.412 57.512 56.048 0.086 0.000 1.345 208 H CB -0.027 29.788 29.762 0.087 0.000 1.393 208 H HN 0.248 nan 8.280 nan 0.000 0.520 209 F N 1.264 121.302 119.950 0.148 0.000 2.171 209 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 209 F C 1.539 177.389 175.800 0.083 0.000 1.090 209 F CA 1.117 59.177 58.000 0.099 0.000 1.293 209 F CB -0.145 38.902 39.000 0.079 0.000 1.013 209 F HN 0.011 nan 8.300 nan 0.000 0.486 210 L N 0.712 121.990 121.223 0.091 0.000 2.627 210 L HA 0.051 4.390 4.340 -0.001 0.000 0.232 210 L C 0.261 177.094 176.870 -0.063 0.000 1.150 210 L CA 0.268 55.099 54.840 -0.014 0.000 0.917 210 L CB -0.695 41.446 42.059 0.136 0.000 1.104 210 L HN 0.119 nan 8.230 nan 0.000 0.445 211 E N -0.493 119.686 120.200 -0.035 0.000 2.476 211 E HA -0.222 4.128 4.350 -0.001 0.000 0.251 211 E C 0.042 176.632 176.600 -0.018 0.000 1.130 211 E CA 0.532 56.913 56.400 -0.031 0.000 0.736 211 E CB -1.182 28.467 29.700 -0.085 0.000 1.298 211 E HN 0.381 nan 8.360 nan 0.000 0.400 212 R N 0.169 120.682 120.500 0.021 0.000 2.782 212 R HA 0.619 4.958 4.340 -0.001 0.000 0.258 212 R C 0.295 176.626 176.300 0.053 0.000 1.055 212 R CA 0.259 56.363 56.100 0.007 0.000 1.065 212 R CB 0.589 30.885 30.300 -0.007 0.000 1.172 212 R HN 0.170 nan 8.270 nan 0.000 0.510 213 K N 2.305 122.724 120.400 0.030 0.000 2.276 213 K HA 0.299 4.618 4.320 -0.001 0.000 0.285 213 K C -2.183 174.439 176.600 0.037 0.000 1.062 213 K CA -1.607 54.708 56.287 0.047 0.000 0.918 213 K CB 0.080 32.594 32.500 0.025 0.000 1.055 213 K HN 0.554 nan 8.250 nan 0.000 0.477 214 P HA 0.078 nan 4.420 nan 0.000 0.231 214 P C -0.299 177.010 177.300 0.016 0.000 1.811 214 P CA -0.144 62.954 63.100 -0.003 0.000 1.051 214 P CB -0.429 31.231 31.700 -0.067 0.000 1.951 215 S N 1.084 116.793 115.700 0.015 0.000 2.632 215 S HA 0.192 4.661 4.470 -0.001 0.000 0.267 215 S C 1.253 175.863 174.600 0.016 0.000 1.276 215 S CA -0.500 57.711 58.200 0.018 0.000 0.998 215 S CB 1.360 64.570 63.200 0.016 0.000 0.953 215 S HN 0.120 nan 8.310 nan 0.000 0.547 216 E N 0.962 121.173 120.200 0.018 0.000 2.106 216 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 216 E C 1.875 178.488 176.600 0.022 0.000 0.984 216 E CA 1.279 57.691 56.400 0.020 0.000 0.806 216 E CB -0.431 29.280 29.700 0.019 0.000 0.750 216 E HN 0.942 nan 8.360 nan 0.000 0.458 217 E N 0.606 120.817 120.200 0.019 0.000 2.085 217 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 217 E C 2.182 178.798 176.600 0.027 0.000 0.994 217 E CA 0.879 57.291 56.400 0.020 0.000 0.801 217 E CB -0.051 29.657 29.700 0.014 0.000 0.743 217 E HN 0.097 nan 8.360 nan 0.000 0.453 218 L N 0.548 121.786 121.223 0.025 0.000 2.005 218 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 218 L C 2.352 179.247 176.870 0.042 0.000 1.072 218 L CA 1.423 56.281 54.840 0.030 0.000 0.744 218 L CB -0.628 41.444 42.059 0.021 0.000 0.895 218 L HN 0.046 nan 8.230 nan 0.000 0.433 219 V N 0.322 120.256 119.914 0.033 0.000 2.287 219 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 219 V C 2.357 178.489 176.094 0.064 0.000 1.053 219 V CA 2.043 64.367 62.300 0.039 0.000 1.027 219 V CB -0.928 30.909 31.823 0.023 0.000 0.646 219 V HN 0.487 nan 8.190 nan 0.000 0.447 220 D N -0.120 120.316 120.400 0.059 0.000 2.092 220 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 220 D C 2.408 178.778 176.300 0.116 0.000 0.994 220 D CA 1.429 55.474 54.000 0.074 0.000 0.828 220 D CB -0.306 40.522 40.800 0.048 0.000 0.963 220 D HN 0.394 nan 8.370 nan 0.000 0.450 221 R N 0.118 120.681 120.500 0.105 0.000 2.081 221 R HA -0.029 4.311 4.340 -0.001 0.000 0.235 221 R C 2.615 179.030 176.300 0.191 0.000 1.131 221 R CA 0.642 56.829 56.100 0.146 0.000 0.960 221 R CB -0.255 30.098 30.300 0.088 0.000 0.856 221 R HN 0.253 nan 8.270 nan 0.000 0.436 222 I N 0.598 121.258 120.570 0.150 0.000 2.179 222 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 222 I C 2.295 178.525 176.117 0.188 0.000 1.088 222 I CA 1.403 62.806 61.300 0.171 0.000 1.357 222 I CB -0.275 37.799 38.000 0.124 0.000 1.051 222 I HN 0.129 nan 8.210 nan 0.000 0.409 223 I N 0.154 120.822 120.570 0.163 0.000 2.208 223 I HA -0.367 3.802 4.170 -0.001 0.000 0.245 223 I C 2.707 178.932 176.117 0.179 0.000 1.097 223 I CA 1.771 63.171 61.300 0.166 0.000 1.363 223 I CB -0.539 37.542 38.000 0.135 0.000 1.051 223 I HN 0.347 nan 8.210 nan 0.000 0.413 224 H N -0.070 119.068 119.070 0.114 0.000 2.307 224 H HA -0.237 4.318 4.556 -0.001 0.000 0.303 224 H C 2.354 177.752 175.328 0.117 0.000 1.073 224 H CA 2.169 58.277 56.048 0.100 0.000 1.338 224 H CB -0.265 29.550 29.762 0.089 0.000 1.389 224 H HN 0.309 nan 8.280 nan 0.000 0.503 225 H N -0.455 118.547 119.070 -0.112 0.000 2.421 225 H HA -0.058 4.497 4.556 -0.001 0.000 0.298 225 H C 1.666 176.939 175.328 -0.091 0.000 1.087 225 H CA 2.059 58.019 56.048 -0.148 0.000 1.330 225 H CB -0.236 29.537 29.762 0.017 0.000 1.388 225 H HN 0.524 nan 8.280 nan 0.000 0.526 226 T N -1.605 112.937 114.554 -0.019 0.000 3.163 226 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 226 T C 0.641 175.315 174.700 -0.044 0.000 1.056 226 T CA 0.023 62.129 62.100 0.009 0.000 0.947 226 T CB -0.560 68.487 68.868 0.299 0.000 1.016 226 T HN 0.360 nan 8.240 nan 0.000 0.554 227 S N 0.407 116.041 115.700 -0.109 0.000 2.584 227 S HA 0.318 4.787 4.470 -0.001 0.000 0.270 227 S C 0.774 175.246 174.600 -0.213 0.000 1.346 227 S CA -0.836 57.295 58.200 -0.114 0.000 1.018 227 S CB 0.305 63.466 63.200 -0.066 0.000 0.899 227 S HN 0.219 nan 8.310 nan 0.000 0.542 228 F N 2.412 122.146 119.950 -0.360 0.000 2.095 228 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 228 F C 3.009 178.679 175.800 -0.217 0.000 1.104 228 F CA 2.660 60.454 58.000 -0.343 0.000 1.232 228 F CB -1.266 37.545 39.000 -0.314 0.000 0.987 228 F HN 0.790 nan 8.300 nan 0.000 0.475 229 Q N 0.538 120.255 119.800 -0.137 0.000 2.061 229 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 229 Q C 2.050 177.898 176.000 -0.254 0.000 0.984 229 Q CA 1.857 57.551 55.803 -0.182 0.000 0.846 229 Q CB -1.076 27.635 28.738 -0.045 0.000 0.902 229 Q HN 0.571 nan 8.270 nan 0.000 0.421 230 E N 0.038 120.087 120.200 -0.252 0.000 2.028 230 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 230 E C 2.137 178.550 176.600 -0.311 0.000 0.988 230 E CA 1.492 57.726 56.400 -0.277 0.000 0.799 230 E CB -0.284 29.189 29.700 -0.377 0.000 0.755 230 E HN 0.733 nan 8.360 nan 0.000 0.447 231 M N 0.560 119.941 119.600 -0.365 0.000 2.279 231 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 231 M C 2.326 178.445 176.300 -0.302 0.000 1.062 231 M CA 1.109 56.213 55.300 -0.326 0.000 1.099 231 M CB -0.201 32.222 32.600 -0.294 0.000 1.394 231 M HN -0.051 nan 8.290 nan 0.000 0.426 232 K N 0.796 120.924 120.400 -0.454 0.000 2.211 232 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 232 K C 0.839 177.299 176.600 -0.234 0.000 1.050 232 K CA 1.281 57.300 56.287 -0.447 0.000 0.945 232 K CB 0.009 32.054 32.500 -0.758 0.000 0.732 232 K HN 0.474 nan 8.250 nan 0.000 0.451 233 N N 0.390 118.968 118.700 -0.203 0.000 2.236 233 N HA -0.032 4.707 4.740 -0.001 0.000 0.196 233 N C -0.374 175.080 175.510 -0.093 0.000 1.114 233 N CA -0.338 52.640 53.050 -0.121 0.000 0.859 233 N CB 0.286 38.712 38.487 -0.102 0.000 0.982 233 N HN 0.041 nan 8.380 nan 0.000 0.493 234 N N 2.426 121.057 118.700 -0.116 0.000 2.415 234 N HA 0.093 4.832 4.740 -0.001 0.000 0.246 234 N C -1.702 173.765 175.510 -0.072 0.000 1.078 234 N CA -2.092 50.905 53.050 -0.089 0.000 0.942 234 N CB 1.098 39.510 38.487 -0.126 0.000 1.140 234 N HN 0.066 nan 8.380 nan 0.000 0.501 235 P HA -0.116 nan 4.420 nan 0.000 0.223 235 P C 1.020 178.270 177.300 -0.083 0.000 1.144 235 P CA 0.771 63.842 63.100 -0.047 0.000 0.783 235 P CB 0.473 32.152 31.700 -0.035 0.000 0.771 236 S N -0.456 115.181 115.700 -0.105 0.000 2.461 236 S HA -0.037 4.432 4.470 -0.001 0.000 0.228 236 S C 1.696 176.168 174.600 -0.214 0.000 1.005 236 S CA 1.695 59.794 58.200 -0.170 0.000 0.942 236 S CB -0.695 62.425 63.200 -0.134 0.000 0.776 236 S HN 0.367 nan 8.310 nan 0.000 0.514 237 T N -1.166 113.300 114.554 -0.147 0.000 2.975 237 T HA 0.167 4.516 4.350 -0.001 0.000 0.257 237 T C 0.975 175.675 174.700 0.001 0.000 1.003 237 T CA 0.195 62.225 62.100 -0.117 0.000 0.932 237 T CB -0.726 68.096 68.868 -0.076 0.000 1.087 237 T HN 0.634 nan 8.240 nan 0.000 0.512 238 N N -0.109 118.603 118.700 0.020 0.000 2.314 238 N HA 0.019 4.758 4.740 -0.001 0.000 0.200 238 N C -0.217 175.440 175.510 0.244 0.000 1.135 238 N CA -0.578 52.576 53.050 0.174 0.000 0.835 238 N CB -0.458 38.071 38.487 0.069 0.000 0.989 238 N HN 0.228 nan 8.380 nan 0.000 0.478 239 Y N 0.130 120.429 120.300 -0.002 0.000 4.705 239 Y HA -0.291 4.258 4.550 -0.001 0.000 0.226 239 Y C 1.765 177.667 175.900 0.003 0.000 1.039 239 Y CA 1.222 59.302 58.100 -0.032 0.000 1.968 239 Y CB -2.629 35.623 38.460 -0.347 0.000 1.614 239 Y HN 0.470 nan 8.280 nan 0.000 0.619 240 T N -4.946 109.678 114.554 0.117 0.000 3.113 240 T HA -0.115 4.234 4.350 -0.001 0.000 0.263 240 T C 1.615 176.356 174.700 0.069 0.000 1.143 240 T CA 1.159 63.308 62.100 0.081 0.000 1.090 240 T CB -0.390 68.509 68.868 0.051 0.000 0.922 240 T HN 0.606 nan 8.240 nan 0.000 0.521 241 T N -0.050 114.560 114.554 0.093 0.000 3.067 241 T HA 0.290 4.639 4.350 -0.001 0.000 0.261 241 T C 0.757 175.520 174.700 0.105 0.000 1.110 241 T CA -0.243 61.914 62.100 0.095 0.000 1.113 241 T CB -0.521 68.415 68.868 0.115 0.000 0.917 241 T HN 0.384 nan 8.240 nan 0.000 0.499 242 L N 3.460 124.739 121.223 0.093 0.000 2.380 242 L HA 0.335 4.674 4.340 -0.001 0.000 0.273 242 L C -1.776 175.104 176.870 0.017 0.000 1.138 242 L CA -2.194 52.663 54.840 0.028 0.000 0.832 242 L CB 0.341 42.376 42.059 -0.041 0.000 1.124 242 L HN 0.107 nan 8.230 nan 0.000 0.454 243 P HA 0.042 nan 4.420 nan 0.000 0.272 243 P C -0.510 176.785 177.300 -0.008 0.000 1.223 243 P CA -0.341 62.761 63.100 0.002 0.000 0.784 243 P CB 0.876 32.576 31.700 -0.000 0.000 0.923 244 D N 0.790 121.187 120.400 -0.005 0.000 2.309 244 D HA -0.147 4.492 4.640 -0.001 0.000 0.212 244 D C 1.361 177.647 176.300 -0.023 0.000 0.968 244 D CA 1.340 55.334 54.000 -0.011 0.000 0.882 244 D CB -0.165 40.632 40.800 -0.005 0.000 0.918 244 D HN 0.476 nan 8.370 nan 0.000 0.503 245 E N -0.268 119.919 120.200 -0.023 0.000 2.274 245 E HA -0.004 4.345 4.350 -0.001 0.000 0.194 245 E C 1.799 178.373 176.600 -0.043 0.000 0.996 245 E CA 0.481 56.863 56.400 -0.029 0.000 0.840 245 E CB 0.057 29.743 29.700 -0.022 0.000 0.772 245 E HN 0.397 nan 8.360 nan 0.000 0.491 246 I N -0.924 119.617 120.570 -0.048 0.000 2.556 246 I HA 0.113 4.282 4.170 -0.001 0.000 0.251 246 I C 0.924 176.987 176.117 -0.091 0.000 1.105 246 I CA 0.421 61.680 61.300 -0.069 0.000 1.436 246 I CB 0.325 38.284 38.000 -0.068 0.000 1.139 246 I HN 0.059 nan 8.210 nan 0.000 0.438 247 M N 1.471 121.027 119.600 -0.072 0.000 2.098 247 M HA 0.295 4.775 4.480 -0.001 0.000 0.265 247 M C -1.229 175.052 176.300 -0.032 0.000 0.940 247 M CA -0.461 54.793 55.300 -0.076 0.000 1.007 247 M CB 1.068 33.621 32.600 -0.078 0.000 1.823 247 M HN -0.102 nan 8.290 nan 0.000 0.453 248 N N 3.295 121.975 118.700 -0.033 0.000 2.482 248 N HA 0.192 4.931 4.740 -0.001 0.000 0.242 248 N C 0.018 175.536 175.510 0.013 0.000 1.100 248 N CA 0.178 53.223 53.050 -0.009 0.000 0.946 248 N CB 0.705 39.182 38.487 -0.017 0.000 1.227 248 N HN 0.728 nan 8.380 nan 0.000 0.508 249 Q N 1.677 121.497 119.800 0.033 0.000 2.365 249 Q HA 0.066 4.405 4.340 -0.001 0.000 0.203 249 Q C 0.727 176.751 176.000 0.040 0.000 0.929 249 Q CA 0.417 56.254 55.803 0.056 0.000 0.948 249 Q CB 0.396 29.184 28.738 0.083 0.000 1.043 249 Q HN 0.554 nan 8.270 nan 0.000 0.505 250 K N 0.172 120.588 120.400 0.027 0.000 2.296 250 K HA -0.004 4.316 4.320 -0.001 0.000 0.200 250 K C 1.717 178.331 176.600 0.023 0.000 1.048 250 K CA 0.609 56.909 56.287 0.021 0.000 0.966 250 K CB 0.246 32.755 32.500 0.014 0.000 0.754 250 K HN 0.190 nan 8.250 nan 0.000 0.466 251 L N -0.365 120.874 121.223 0.026 0.000 2.068 251 L HA 0.014 4.354 4.340 -0.001 0.000 0.204 251 L C 1.075 177.976 176.870 0.052 0.000 1.076 251 L CA 0.374 55.235 54.840 0.035 0.000 0.753 251 L CB 0.069 42.145 42.059 0.029 0.000 0.910 251 L HN -0.055 nan 8.230 nan 0.000 0.439 252 S N -0.512 115.220 115.700 0.053 0.000 2.592 252 S HA 0.410 4.880 4.470 -0.001 0.000 0.275 252 S C -2.803 171.829 174.600 0.053 0.000 1.169 252 S CA -1.182 57.040 58.200 0.038 0.000 0.958 252 S CB 1.870 65.120 63.200 0.084 0.000 1.095 252 S HN -0.174 nan 8.310 nan 0.000 0.471 253 P HA 0.228 nan 4.420 nan 0.000 0.278 253 P C 0.624 178.007 177.300 0.139 0.000 1.238 253 P CA -0.500 62.654 63.100 0.091 0.000 0.794 253 P CB 0.459 32.196 31.700 0.061 0.000 0.955 254 F N 2.356 122.343 119.950 0.063 0.000 2.095 254 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 254 F C 1.376 177.236 175.800 0.101 0.000 1.104 254 F CA 1.529 59.583 58.000 0.090 0.000 1.232 254 F CB -0.150 38.913 39.000 0.104 0.000 0.987 254 F HN 0.106 nan 8.300 nan 0.000 0.475 255 M N 1.804 121.480 119.600 0.126 0.000 2.974 255 M HA 0.110 4.589 4.480 -0.001 0.000 0.301 255 M C 1.305 177.719 176.300 0.190 0.000 1.409 255 M CA 0.330 55.671 55.300 0.068 0.000 1.515 255 M CB -0.033 32.464 32.600 -0.173 0.000 1.163 255 M HN 0.265 nan 8.290 nan 0.000 0.520 256 R N 2.038 122.608 120.500 0.116 0.000 2.065 256 R HA -0.046 4.293 4.340 -0.001 0.000 0.224 256 R C 1.362 177.708 176.300 0.077 0.000 1.161 256 R CA 1.666 57.784 56.100 0.031 0.000 0.923 256 R CB 0.503 30.714 30.300 -0.147 0.000 0.822 256 R HN 0.470 nan 8.270 nan 0.000 0.437 257 K N -2.835 117.498 120.400 -0.111 0.000 2.493 257 K HA 0.189 4.508 4.320 -0.001 0.000 0.201 257 K C 0.352 176.364 176.600 -0.980 0.000 1.355 257 K CA 0.597 56.668 56.287 -0.359 0.000 0.953 257 K CB 1.348 33.700 32.500 -0.248 0.000 1.316 257 K HN 0.459 nan 8.250 nan 0.000 0.522 258 G N 3.386 111.749 108.800 -0.729 0.000 2.246 258 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.273 258 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.273 258 G C 0.076 174.738 174.900 -0.395 0.000 1.055 258 G CA 0.905 45.569 45.100 -0.727 0.000 0.851 258 G HN 0.425 nan 8.290 nan 0.000 0.500 259 I N -3.990 116.466 120.570 -0.190 0.000 3.170 259 I HA 0.917 5.086 4.170 -0.001 0.000 0.312 259 I C 0.032 176.217 176.117 0.112 0.000 1.085 259 I CA -1.265 60.002 61.300 -0.056 0.000 0.999 259 I CB 2.058 39.983 38.000 -0.126 0.000 1.233 259 I HN -0.047 nan 8.210 nan 0.000 0.467 260 T N 1.392 116.021 114.554 0.125 0.000 2.824 260 T HA 0.606 4.955 4.350 -0.001 0.000 0.280 260 T C 0.515 175.240 174.700 0.043 0.000 0.995 260 T CA 0.372 62.570 62.100 0.164 0.000 1.009 260 T CB 1.288 70.291 68.868 0.225 0.000 0.955 260 T HN 1.305 nan 8.240 nan 0.000 0.452 261 G N 2.767 111.595 108.800 0.046 0.000 2.159 261 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.227 261 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.227 261 G C 0.651 175.348 174.900 -0.338 0.000 0.986 261 G CA 0.248 45.232 45.100 -0.193 0.000 0.651 261 G HN 0.744 nan 8.290 nan 0.000 0.523 262 D N 0.243 120.578 120.400 -0.107 0.000 2.309 262 D HA -0.053 4.586 4.640 -0.001 0.000 0.212 262 D C 2.305 178.642 176.300 0.062 0.000 0.968 262 D CA 1.395 55.366 54.000 -0.047 0.000 0.882 262 D CB -0.298 40.513 40.800 0.019 0.000 0.918 262 D HN 0.749 nan 8.370 nan 0.000 0.503 263 W N 0.890 122.196 121.300 0.010 0.000 2.392 263 W HA -0.118 4.542 4.660 -0.001 0.000 0.279 263 W C 1.179 177.753 176.519 0.092 0.000 1.225 263 W CA 0.363 57.749 57.345 0.069 0.000 1.233 263 W CB -0.756 28.536 29.460 -0.280 0.000 1.122 263 W HN -0.034 nan 8.180 nan 0.000 0.561 264 K N 0.722 120.603 120.400 -0.866 0.000 2.360 264 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 264 K C 1.417 177.828 176.600 -0.316 0.000 1.046 264 K CA 1.258 57.036 56.287 -0.849 0.000 0.945 264 K CB -0.219 31.664 32.500 -1.028 0.000 0.750 264 K HN 0.153 nan 8.250 nan 0.000 0.464 265 N N -0.227 118.343 118.700 -0.218 0.000 2.299 265 N HA -0.002 4.738 4.740 -0.001 0.000 0.187 265 N C 0.745 175.983 175.510 -0.454 0.000 1.099 265 N CA 0.709 53.582 53.050 -0.296 0.000 0.867 265 N CB 0.422 38.706 38.487 -0.339 0.000 0.974 265 N HN 0.368 nan 8.380 nan 0.000 0.477 266 H N -1.352 117.664 119.070 -0.089 0.000 2.521 266 H HA 0.268 4.823 4.556 -0.001 0.000 0.267 266 H C -0.273 175.001 175.328 -0.091 0.000 0.963 266 H CA -0.260 55.624 56.048 -0.273 0.000 1.175 266 H CB 0.149 29.477 29.762 -0.724 0.000 1.450 266 H HN -0.058 nan 8.280 nan 0.000 0.472 267 F N 3.041 123.099 119.950 0.180 0.000 2.467 267 F HA 0.159 4.685 4.527 -0.001 0.000 0.362 267 F C 1.202 177.087 175.800 0.142 0.000 1.090 267 F CA -0.622 57.529 58.000 0.252 0.000 1.202 267 F CB 0.488 39.655 39.000 0.280 0.000 1.113 267 F HN 0.030 nan 8.300 nan 0.000 0.541 268 T N -0.592 114.106 114.554 0.240 0.000 2.813 268 T HA 0.326 4.675 4.350 -0.001 0.000 0.297 268 T C 1.263 176.077 174.700 0.191 0.000 1.036 268 T CA -0.124 62.067 62.100 0.151 0.000 1.044 268 T CB 0.997 69.919 68.868 0.089 0.000 0.993 268 T HN 0.711 nan 8.240 nan 0.000 0.535 269 E N 0.499 120.778 120.200 0.131 0.000 2.153 269 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 269 E C 2.415 179.088 176.600 0.122 0.000 0.988 269 E CA 1.723 58.199 56.400 0.126 0.000 0.811 269 E CB -1.222 28.527 29.700 0.081 0.000 0.746 269 E HN 0.944 nan 8.360 nan 0.000 0.466 270 A N 0.048 122.929 122.820 0.102 0.000 1.873 270 A HA 0.154 4.473 4.320 -0.001 0.000 0.215 270 A C 2.426 180.081 177.584 0.118 0.000 1.186 270 A CA 1.612 53.702 52.037 0.088 0.000 0.616 270 A CB -0.384 18.653 19.000 0.060 0.000 0.823 270 A HN 0.547 nan 8.150 nan 0.000 0.442 271 L N 0.313 121.626 121.223 0.149 0.000 2.141 271 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 271 L C 1.947 179.019 176.870 0.335 0.000 1.094 271 L CA 2.261 57.218 54.840 0.196 0.000 0.763 271 L CB -0.766 41.372 42.059 0.133 0.000 0.908 271 L HN 0.477 nan 8.230 nan 0.000 0.437 272 N N -0.349 118.548 118.700 0.329 0.000 2.120 272 N HA -0.240 4.500 4.740 -0.001 0.000 0.188 272 N C 1.901 177.494 175.510 0.137 0.000 1.024 272 N CA 1.592 54.763 53.050 0.201 0.000 0.852 272 N CB -0.054 38.531 38.487 0.162 0.000 1.003 272 N HN 0.481 nan 8.380 nan 0.000 0.424 273 E N 0.212 120.489 120.200 0.130 0.000 2.051 273 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 273 E C 1.820 178.488 176.600 0.113 0.000 0.991 273 E CA 1.018 57.476 56.400 0.096 0.000 0.799 273 E CB -0.024 29.723 29.700 0.078 0.000 0.748 273 E HN 0.289 nan 8.360 nan 0.000 0.449 274 K N -0.277 120.203 120.400 0.134 0.000 2.026 274 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 274 K C 2.045 178.744 176.600 0.165 0.000 1.048 274 K CA 1.370 57.730 56.287 0.121 0.000 0.929 274 K CB -0.283 32.276 32.500 0.099 0.000 0.713 274 K HN 0.102 nan 8.250 nan 0.000 0.439 275 F N 2.335 122.334 119.950 0.082 0.000 2.134 275 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 275 F C 1.668 177.534 175.800 0.110 0.000 1.097 275 F CA 1.797 59.862 58.000 0.109 0.000 1.264 275 F CB -0.145 38.924 39.000 0.116 0.000 1.001 275 F HN 0.137 nan 8.300 nan 0.000 0.479 276 D N 0.237 120.791 120.400 0.258 0.000 2.144 276 D HA -0.199 4.441 4.640 -0.001 0.000 0.199 276 D C 2.178 178.549 176.300 0.119 0.000 0.984 276 D CA 1.217 55.299 54.000 0.136 0.000 0.834 276 D CB -0.409 40.406 40.800 0.026 0.000 0.955 276 D HN 0.331 nan 8.370 nan 0.000 0.465 277 K N -0.014 120.442 120.400 0.094 0.000 2.026 277 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 277 K C 2.208 178.834 176.600 0.042 0.000 1.048 277 K CA 1.073 57.397 56.287 0.063 0.000 0.929 277 K CB -0.097 32.435 32.500 0.054 0.000 0.713 277 K HN 0.206 nan 8.250 nan 0.000 0.439 278 H N -0.542 118.482 119.070 -0.077 0.000 2.389 278 H HA -0.184 4.371 4.556 -0.001 0.000 0.299 278 H C 1.893 177.097 175.328 -0.207 0.000 1.081 278 H CA 1.866 57.809 56.048 -0.175 0.000 1.345 278 H CB -0.190 29.424 29.762 -0.247 0.000 1.393 278 H HN 0.326 nan 8.280 nan 0.000 0.520 279 Y N 1.785 121.960 120.300 -0.209 0.000 2.128 279 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 279 Y C 2.885 178.736 175.900 -0.082 0.000 1.154 279 Y CA 2.223 60.256 58.100 -0.111 0.000 1.149 279 Y CB -0.237 38.220 38.460 -0.005 0.000 0.976 279 Y HN 0.238 nan 8.280 nan 0.000 0.505 280 E N -0.306 119.965 120.200 0.118 0.000 2.118 280 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 280 E C 1.934 178.481 176.600 -0.089 0.000 0.992 280 E CA 1.435 57.865 56.400 0.051 0.000 0.804 280 E CB -0.016 29.727 29.700 0.072 0.000 0.741 280 E HN 0.572 nan 8.360 nan 0.000 0.458 281 Q N -0.247 119.456 119.800 -0.161 0.000 2.224 281 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 281 Q C 1.990 177.823 176.000 -0.279 0.000 0.970 281 Q CA 0.860 56.542 55.803 -0.201 0.000 0.865 281 Q CB 0.041 28.648 28.738 -0.218 0.000 0.922 281 Q HN 0.354 nan 8.270 nan 0.000 0.445 282 Q N -1.156 118.397 119.800 -0.411 0.000 2.250 282 Q HA 0.118 4.458 4.340 -0.001 0.000 0.200 282 Q C 1.571 177.421 176.000 -0.250 0.000 0.941 282 Q CA 0.680 56.230 55.803 -0.421 0.000 0.872 282 Q CB 0.419 28.722 28.738 -0.726 0.000 0.965 282 Q HN 0.343 nan 8.270 nan 0.000 0.480 283 M N -0.005 119.440 119.600 -0.260 0.000 2.331 283 M HA 0.087 4.567 4.480 -0.001 0.000 0.266 283 M C 1.615 177.863 176.300 -0.086 0.000 1.055 283 M CA 0.390 55.578 55.300 -0.186 0.000 1.048 283 M CB -0.070 32.328 32.600 -0.337 0.000 1.460 283 M HN 0.102 nan 8.290 nan 0.000 0.519 284 K N 0.715 121.077 120.400 -0.063 0.000 2.281 284 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 284 K C 0.915 177.504 176.600 -0.019 0.000 1.046 284 K CA 1.574 57.850 56.287 -0.019 0.000 0.938 284 K CB -0.132 32.359 32.500 -0.014 0.000 0.737 284 K HN 0.144 nan 8.250 nan 0.000 0.458 285 E N 1.053 121.233 120.200 -0.034 0.000 2.442 285 E HA 0.067 4.416 4.350 -0.001 0.000 0.195 285 E C 0.085 176.679 176.600 -0.010 0.000 1.030 285 E CA 0.072 56.460 56.400 -0.020 0.000 0.869 285 E CB 0.658 30.343 29.700 -0.026 0.000 0.857 285 E HN 0.254 nan 8.360 nan 0.000 0.505 286 S N -0.165 115.517 115.700 -0.030 0.000 2.562 286 S HA 0.125 4.595 4.470 -0.001 0.000 0.275 286 S C 1.182 175.745 174.600 -0.061 0.000 1.281 286 S CA -0.246 57.931 58.200 -0.039 0.000 1.045 286 S CB 0.934 64.070 63.200 -0.107 0.000 0.962 286 S HN 0.265 nan 8.310 nan 0.000 0.503 287 T N 2.831 117.395 114.554 0.016 0.000 3.160 287 T HA 0.095 4.444 4.350 -0.001 0.000 0.257 287 T C 0.640 175.188 174.700 -0.253 0.000 1.147 287 T CA -0.178 61.953 62.100 0.052 0.000 1.064 287 T CB -0.411 68.632 68.868 0.293 0.000 0.949 287 T HN 0.419 nan 8.240 nan 0.000 0.526 288 L N 2.296 123.001 121.223 -0.863 0.000 2.462 288 L HA 0.402 4.742 4.340 -0.001 0.000 0.272 288 L C -0.474 176.075 176.870 -0.536 0.000 1.166 288 L CA 0.318 54.279 54.840 -1.465 0.000 0.880 288 L CB -0.072 41.141 42.059 -1.411 0.000 1.142 288 L HN 0.000 nan 8.230 nan 0.000 0.473 289 K N 4.942 125.078 120.400 -0.439 0.000 2.502 289 K HA 0.435 4.754 4.320 -0.001 0.000 0.257 289 K C -1.035 175.397 176.600 -0.280 0.000 0.938 289 K CA -0.417 55.782 56.287 -0.147 0.000 0.819 289 K CB 1.717 34.168 32.500 -0.082 0.000 1.333 289 K HN 0.362 nan 8.250 nan 0.000 0.434 290 F N 0.000 119.919 119.950 -0.051 0.000 2.286 290 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 290 F CA 0.000 57.929 58.000 -0.118 0.000 1.383 290 F CB 0.000 39.028 39.000 0.046 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574