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 2hzk_1_B DATA FIRST_RESID 30 DATA SEQUENCE PKVTWRLASS FPKSLDTIFG GAEVLSKXLS EATDGNFQIQ VFSAGELVPG DATA SEQUENCE LQAADAVTEG TVECCHTVGY YYWGKDPTFA LAAAVPFSLS ARGINAWHYH DATA SEQUENCE GGGIDLYNEF LSQHNIVAFP GGNTGVQXGG WFRREINTVA DXQGLKXRVG DATA SEQUENCE GFAGKVXERL GVVPQQIAGG DIYPALEKGT IDATEWVGPY DDEKLGFFKV DATA SEQUENCE APYYYYPGWW EGGPTVHFXF NKSAYEGLTP TYQSLLRTAC HAADANXLQL DATA SEQUENCE YDWKNPTAIK SLVAQGTQLR PFSPEILQAC FEAANEVYAE XEASNPAFKK DATA SEQUENCE IWDSIKAFRS EHYTWAQIAE YNYDTFXXVQ QNAGKL 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.263 177.300 -0.061 0.000 1.155 30 P CA 0.000 62.985 63.100 -0.191 0.000 0.800 30 P CB 0.000 31.486 31.700 -0.357 0.000 0.726 31 K N 0.717 121.089 120.400 -0.047 0.000 2.316 31 K HA 0.530 4.851 4.320 0.000 0.000 0.289 31 K C -0.541 176.035 176.600 -0.041 0.000 1.070 31 K CA -0.505 55.778 56.287 -0.007 0.000 0.928 31 K CB 1.188 33.691 32.500 0.005 0.000 1.039 31 K HN 0.163 nan 8.250 nan 0.000 0.480 32 V N 2.828 122.707 119.914 -0.058 0.000 2.588 32 V HA 0.279 4.399 4.120 0.000 0.000 0.304 32 V C -0.466 175.597 176.094 -0.051 0.000 1.042 32 V CA -0.712 61.486 62.300 -0.170 0.000 0.877 32 V CB 2.175 33.646 31.823 -0.587 0.000 0.996 32 V HN 0.733 nan 8.190 nan 0.000 0.425 33 T N 4.479 119.074 114.554 0.068 0.000 2.892 33 T HA 0.465 4.815 4.350 0.000 0.000 0.311 33 T C -1.162 173.799 174.700 0.436 0.000 1.033 33 T CA -0.310 61.907 62.100 0.195 0.000 0.991 33 T CB 0.482 69.450 68.868 0.167 0.000 0.981 33 T HN 0.525 nan 8.240 nan 0.000 0.457 34 W N 2.083 123.511 121.300 0.213 0.000 2.736 34 W HA 0.635 5.295 4.660 0.000 0.000 0.355 34 W C 0.137 176.794 176.519 0.231 0.000 1.102 34 W CA -1.625 55.855 57.345 0.225 0.000 1.164 34 W CB 1.081 30.712 29.460 0.285 0.000 1.422 34 W HN 0.351 nan 8.180 nan 0.000 0.572 35 R N 1.691 122.455 120.500 0.440 0.000 2.562 35 R HA 0.692 5.033 4.340 0.000 0.000 0.298 35 R C -1.203 175.302 176.300 0.342 0.000 0.961 35 R CA -1.217 55.127 56.100 0.408 0.000 0.881 35 R CB 2.274 32.749 30.300 0.290 0.000 1.159 35 R HN 0.446 nan 8.270 nan 0.000 0.450 36 L N 1.735 123.199 121.223 0.403 0.000 2.325 36 L HA 0.607 4.947 4.340 0.000 0.000 0.281 36 L C -0.841 176.244 176.870 0.359 0.000 1.004 36 L CA -0.479 54.554 54.840 0.320 0.000 0.823 36 L CB 1.601 43.839 42.059 0.299 0.000 1.236 36 L HN 0.802 nan 8.230 nan 0.000 0.415 37 A N 3.769 126.731 122.820 0.237 0.000 2.260 37 A HA 0.513 4.833 4.320 0.000 0.000 0.312 37 A C -0.070 177.644 177.584 0.218 0.000 1.321 37 A CA -0.285 51.878 52.037 0.210 0.000 0.928 37 A CB 0.887 19.940 19.000 0.088 0.000 1.158 37 A HN 0.672 nan 8.150 nan 0.000 0.542 38 S N 1.866 117.744 115.700 0.297 0.000 2.565 38 S HA 0.252 4.722 4.470 0.000 0.000 0.274 38 S C 1.219 175.842 174.600 0.038 0.000 1.309 38 S CA -0.275 58.096 58.200 0.285 0.000 1.043 38 S CB 0.760 64.315 63.200 0.593 0.000 0.939 38 S HN 0.671 nan 8.310 nan 0.000 0.504 39 S N 3.074 118.572 115.700 -0.336 0.000 2.561 39 S HA 0.190 4.660 4.470 0.000 0.000 0.225 39 S C -0.416 173.854 174.600 -0.551 0.000 0.977 39 S CA 0.416 58.281 58.200 -0.557 0.000 0.926 39 S CB -0.336 62.429 63.200 -0.725 0.000 0.769 39 S HN 0.610 nan 8.310 nan 0.000 0.533 40 F N 1.784 121.885 119.950 0.251 0.000 2.522 40 F HA 0.513 5.040 4.527 0.000 0.000 0.324 40 F C -2.406 173.479 175.800 0.142 0.000 1.077 40 F CA -3.260 54.878 58.000 0.229 0.000 0.944 40 F CB 0.725 39.907 39.000 0.303 0.000 1.175 40 F HN -0.203 nan 8.300 nan 0.000 0.468 41 P HA 0.187 nan 4.420 nan 0.000 0.276 41 P C -0.194 177.036 177.300 -0.118 0.000 1.244 41 P CA -0.475 62.645 63.100 0.032 0.000 0.801 41 P CB 1.314 33.074 31.700 0.099 0.000 1.006 42 K N 0.494 120.668 120.400 -0.377 0.000 2.283 42 K HA -0.061 4.259 4.320 0.000 0.000 0.202 42 K C 1.871 178.452 176.600 -0.031 0.000 1.048 42 K CA 1.600 57.609 56.287 -0.463 0.000 0.948 42 K CB -0.401 31.836 32.500 -0.439 0.000 0.742 42 K HN 0.522 nan 8.250 nan 0.000 0.458 43 S N 0.751 116.470 115.700 0.031 0.000 2.474 43 S HA -0.073 4.397 4.470 0.000 0.000 0.235 43 S C 1.055 175.767 174.600 0.187 0.000 0.997 43 S CA 0.370 58.633 58.200 0.105 0.000 0.949 43 S CB -0.093 63.168 63.200 0.101 0.000 0.766 43 S HN 0.083 nan 8.310 nan 0.000 0.517 44 L N 4.255 125.614 121.223 0.227 0.000 2.423 44 L HA 0.250 4.591 4.340 0.000 0.000 0.249 44 L C 1.126 178.172 176.870 0.293 0.000 1.276 44 L CA -0.536 54.466 54.840 0.271 0.000 1.199 44 L CB -0.133 42.071 42.059 0.242 0.000 1.407 44 L HN 0.303 nan 8.230 nan 0.000 0.410 45 D N -1.304 119.270 120.400 0.290 0.000 2.178 45 D HA -0.179 4.461 4.640 0.000 0.000 0.201 45 D C 1.101 177.536 176.300 0.224 0.000 0.980 45 D CA 1.395 55.574 54.000 0.299 0.000 0.842 45 D CB 0.101 41.058 40.800 0.262 0.000 0.948 45 D HN 0.381 nan 8.370 nan 0.000 0.472 46 T N 0.796 115.430 114.554 0.134 0.000 2.896 46 T HA 0.090 4.440 4.350 0.000 0.000 0.263 46 T C 2.225 176.921 174.700 -0.006 0.000 1.050 46 T CA 0.397 62.445 62.100 -0.087 0.000 1.140 46 T CB 0.084 68.615 68.868 -0.561 0.000 0.877 46 T HN 0.171 nan 8.240 nan 0.000 0.457 47 I N 0.212 120.823 120.570 0.069 0.000 2.296 47 I HA -0.000 4.170 4.170 0.000 0.000 0.242 47 I C 2.099 178.262 176.117 0.077 0.000 1.087 47 I CA 0.900 62.173 61.300 -0.045 0.000 1.393 47 I CB -0.336 37.446 38.000 -0.363 0.000 1.093 47 I HN 0.120 nan 8.210 nan 0.000 0.421 48 F N 2.228 122.228 119.950 0.082 0.000 2.120 48 F HA -0.184 4.343 4.527 0.000 0.000 0.300 48 F C 2.250 178.196 175.800 0.242 0.000 1.095 48 F CA 1.659 59.832 58.000 0.287 0.000 1.249 48 F CB -0.897 38.264 39.000 0.267 0.000 0.995 48 F HN 0.014 nan 8.300 nan 0.000 0.480 49 G N -0.393 108.429 108.800 0.037 0.000 2.462 49 G HA2 -0.221 3.740 3.960 0.000 0.000 0.220 49 G HA3 -0.221 3.740 3.960 0.000 0.000 0.220 49 G C 1.938 176.771 174.900 -0.112 0.000 1.121 49 G CA 0.682 45.732 45.100 -0.084 0.000 0.758 49 G HN 0.668 nan 8.290 nan 0.000 0.559 50 G N 1.083 109.868 108.800 -0.024 0.000 2.442 50 G HA2 -0.009 3.951 3.960 0.000 0.000 0.219 50 G HA3 -0.009 3.951 3.960 0.000 0.000 0.219 50 G C 1.984 176.849 174.900 -0.059 0.000 1.141 50 G CA 1.481 46.578 45.100 -0.006 0.000 0.763 50 G HN 0.636 nan 8.290 nan 0.000 0.554 51 A N 0.800 123.474 122.820 -0.244 0.000 1.930 51 A HA 0.046 4.367 4.320 0.000 0.000 0.217 51 A C 2.153 179.644 177.584 -0.155 0.000 1.175 51 A CA 1.755 53.729 52.037 -0.106 0.000 0.627 51 A CB -0.311 18.629 19.000 -0.101 0.000 0.815 51 A HN 0.459 nan 8.150 nan 0.000 0.443 52 E N -0.270 119.776 120.200 -0.258 0.000 2.110 52 E HA -0.126 4.224 4.350 0.000 0.000 0.193 52 E C 1.942 178.472 176.600 -0.116 0.000 0.988 52 E CA 1.281 57.573 56.400 -0.180 0.000 0.804 52 E CB -0.272 29.326 29.700 -0.170 0.000 0.745 52 E HN 0.408 nan 8.360 nan 0.000 0.458 53 V N 1.413 121.272 119.914 -0.091 0.000 2.307 53 V HA -0.232 3.888 4.120 0.000 0.000 0.245 53 V C 2.298 178.336 176.094 -0.093 0.000 1.045 53 V CA 1.389 63.650 62.300 -0.065 0.000 1.024 53 V CB -0.392 31.417 31.823 -0.025 0.000 0.651 53 V HN 0.219 nan 8.190 nan 0.000 0.449 54 L N 0.232 121.389 121.223 -0.110 0.000 2.012 54 L HA -0.170 4.170 4.340 0.000 0.000 0.210 54 L C 2.638 179.350 176.870 -0.263 0.000 1.073 54 L CA 2.556 57.253 54.840 -0.238 0.000 0.748 54 L CB -0.867 40.881 42.059 -0.519 0.000 0.891 54 L HN 0.336 nan 8.230 nan 0.000 0.431 55 S N -0.761 114.811 115.700 -0.213 0.000 2.359 55 S HA -0.206 4.264 4.470 0.000 0.000 0.224 55 S C 1.438 175.929 174.600 -0.181 0.000 1.035 55 S CA 1.007 59.089 58.200 -0.197 0.000 1.018 55 S CB -0.298 62.828 63.200 -0.124 0.000 0.876 55 S HN 0.508 nan 8.310 nan 0.000 0.448 59 S N 0.393 115.968 115.700 -0.207 0.000 2.356 59 S HA -0.141 4.329 4.470 0.000 0.000 0.223 59 S C 1.454 176.007 174.600 -0.077 0.000 1.032 59 S CA 1.571 59.704 58.200 -0.111 0.000 1.005 59 S CB -0.304 62.846 63.200 -0.083 0.000 0.867 59 S HN 0.438 nan 8.310 nan 0.000 0.449 60 E N 1.889 122.039 120.200 -0.084 0.000 2.077 60 E HA -0.016 4.334 4.350 0.000 0.000 0.193 60 E C 2.252 178.821 176.600 -0.052 0.000 0.989 60 E CA 0.994 57.358 56.400 -0.060 0.000 0.800 60 E CB -0.379 29.284 29.700 -0.061 0.000 0.746 60 E HN 0.719 nan 8.360 nan 0.000 0.452 61 A N 1.003 123.780 122.820 -0.071 0.000 2.209 61 A HA -0.072 4.248 4.320 0.000 0.000 0.212 61 A C 1.874 179.445 177.584 -0.023 0.000 1.158 61 A CA 1.478 53.482 52.037 -0.054 0.000 0.742 61 A CB -0.284 18.671 19.000 -0.076 0.000 0.790 61 A HN 0.305 nan 8.150 nan 0.000 0.472 62 T N -4.995 109.549 114.554 -0.018 0.000 3.231 62 T HA 0.301 4.651 4.350 0.000 0.000 0.292 62 T C 0.065 174.786 174.700 0.035 0.000 1.001 62 T CA 0.537 62.658 62.100 0.035 0.000 0.920 62 T CB -0.067 68.833 68.868 0.054 0.000 1.140 62 T HN 0.245 nan 8.240 nan 0.000 0.525 63 D N 1.300 121.706 120.400 0.010 0.000 2.701 63 D HA -0.145 4.495 4.640 0.000 0.000 0.235 63 D C 1.363 177.670 176.300 0.012 0.000 1.155 63 D CA 1.956 55.961 54.000 0.007 0.000 0.649 63 D CB -1.501 39.306 40.800 0.011 0.000 1.050 63 D HN 1.128 nan 8.370 nan 0.000 0.425 64 G N -0.792 108.012 108.800 0.007 0.000 2.199 64 G HA2 -0.405 3.555 3.960 0.000 0.000 0.254 64 G HA3 -0.405 3.555 3.960 0.000 0.000 0.254 64 G C 1.166 176.087 174.900 0.035 0.000 0.982 64 G CA 0.488 45.595 45.100 0.011 0.000 0.632 64 G HN 0.468 nan 8.290 nan 0.000 0.529 65 N N -0.429 118.306 118.700 0.059 0.000 2.216 65 N HA 0.073 4.813 4.740 0.000 0.000 0.183 65 N C 0.588 176.173 175.510 0.125 0.000 1.017 65 N CA 0.594 53.698 53.050 0.091 0.000 0.861 65 N CB -0.154 38.404 38.487 0.119 0.000 0.986 65 N HN 0.374 nan 8.380 nan 0.000 0.428 66 F N 2.623 122.495 119.950 -0.130 0.000 2.377 66 F HA 0.295 4.822 4.527 0.000 0.000 0.360 66 F C -0.014 175.646 175.800 -0.232 0.000 1.147 66 F CA -1.364 56.453 58.000 -0.305 0.000 1.170 66 F CB -0.235 38.337 39.000 -0.714 0.000 1.339 66 F HN -0.102 nan 8.300 nan 0.000 0.552 67 Q N 6.272 126.192 119.800 0.200 0.000 2.325 67 Q HA 0.526 4.867 4.340 0.000 0.000 0.262 67 Q C -1.588 174.481 176.000 0.115 0.000 0.968 67 Q CA -0.163 55.690 55.803 0.083 0.000 0.877 67 Q CB 0.864 29.654 28.738 0.087 0.000 1.253 67 Q HN 0.625 nan 8.270 nan 0.000 0.448 68 I N 3.900 124.492 120.570 0.037 0.000 2.382 68 I HA 0.258 4.428 4.170 0.000 0.000 0.285 68 I C -0.581 175.604 176.117 0.113 0.000 1.007 68 I CA -1.108 60.284 61.300 0.153 0.000 1.142 68 I CB 1.714 39.778 38.000 0.107 0.000 1.289 68 I HN 0.568 nan 8.210 nan 0.000 0.453 69 Q N 6.009 125.916 119.800 0.178 0.000 2.295 69 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 69 Q C -1.102 174.933 176.000 0.058 0.000 0.976 69 Q CA -0.173 55.667 55.803 0.061 0.000 0.923 69 Q CB 1.281 30.072 28.738 0.088 0.000 1.185 69 Q HN 0.489 nan 8.270 nan 0.000 0.410 70 V N 6.027 125.902 119.914 -0.065 0.000 2.498 70 V HA 0.411 4.531 4.120 0.000 0.000 0.279 70 V C -0.392 175.643 176.094 -0.098 0.000 1.048 70 V CA -0.170 62.157 62.300 0.043 0.000 0.967 70 V CB 0.239 32.068 31.823 0.010 0.000 0.988 70 V HN 0.655 nan 8.190 nan 0.000 0.473 71 F N 2.180 122.289 119.950 0.265 0.000 2.532 71 F HA 0.564 5.092 4.527 0.000 0.000 0.321 71 F C 0.681 176.695 175.800 0.356 0.000 1.089 71 F CA -0.516 57.642 58.000 0.263 0.000 0.926 71 F CB 2.096 41.198 39.000 0.170 0.000 1.168 71 F HN 0.553 nan 8.300 nan 0.000 0.459 72 S N 1.550 117.510 115.700 0.432 0.000 2.655 72 S HA 0.763 5.233 4.470 0.000 0.000 0.265 72 S C 0.025 174.735 174.600 0.183 0.000 1.240 72 S CA -0.776 57.569 58.200 0.240 0.000 0.986 72 S CB 1.092 64.117 63.200 -0.292 0.000 0.985 72 S HN 0.912 nan 8.310 nan 0.000 0.562 73 A N -0.040 122.849 122.820 0.114 0.000 2.567 73 A HA 0.486 4.806 4.320 0.000 0.000 0.240 73 A C 1.554 179.170 177.584 0.053 0.000 1.053 73 A CA 0.225 52.305 52.037 0.070 0.000 0.755 73 A CB -1.584 17.440 19.000 0.040 0.000 0.978 73 A HN 2.397 nan 8.150 nan 0.000 0.507 74 G N 1.645 110.468 108.800 0.040 0.000 2.253 74 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 74 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 74 G C 0.773 175.695 174.900 0.037 0.000 0.998 74 G CA 0.786 45.902 45.100 0.026 0.000 0.621 74 G HN 0.776 nan 8.290 nan 0.000 0.524 75 E N -0.633 119.613 120.200 0.077 0.000 2.072 75 E HA 0.037 4.387 4.350 0.000 0.000 0.191 75 E C 2.263 178.861 176.600 -0.004 0.000 0.985 75 E CA 1.236 57.696 56.400 0.100 0.000 0.801 75 E CB -0.034 29.823 29.700 0.261 0.000 0.750 75 E HN 0.433 nan 8.360 nan 0.000 0.452 76 L N -0.632 120.551 121.223 -0.066 0.000 2.435 76 L HA 0.117 4.457 4.340 0.000 0.000 0.195 76 L C 0.702 177.524 176.870 -0.080 0.000 1.072 76 L CA 0.552 55.293 54.840 -0.164 0.000 0.833 76 L CB 0.442 42.334 42.059 -0.279 0.000 1.081 76 L HN -0.045 nan 8.230 nan 0.000 0.485 77 V N -5.001 114.888 119.914 -0.041 0.000 3.114 77 V HA 0.658 4.778 4.120 0.000 0.000 0.308 77 V C -2.755 173.332 176.094 -0.012 0.000 1.168 77 V CA -2.247 60.036 62.300 -0.027 0.000 1.015 77 V CB 1.272 33.078 31.823 -0.029 0.000 1.050 77 V HN -0.086 nan 8.190 nan 0.000 0.433 78 P HA 0.209 nan 4.420 nan 0.000 0.267 78 P C 1.107 178.386 177.300 -0.034 0.000 1.200 78 P CA 0.885 63.971 63.100 -0.024 0.000 0.772 78 P CB 0.794 32.475 31.700 -0.031 0.000 0.855 79 G N 2.103 110.870 108.800 -0.055 0.000 2.469 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 79 G C 1.119 175.941 174.900 -0.130 0.000 1.150 79 G CA 0.451 45.493 45.100 -0.096 0.000 0.763 79 G HN 0.467 nan 8.290 nan 0.000 0.561 80 L N -0.189 120.927 121.223 -0.177 0.000 2.622 80 L HA 0.082 4.422 4.340 0.000 0.000 0.233 80 L C 2.257 179.129 176.870 0.002 0.000 1.156 80 L CA 0.463 55.172 54.840 -0.219 0.000 0.866 80 L CB 0.049 41.930 42.059 -0.296 0.000 0.980 80 L HN 0.304 nan 8.230 nan 0.000 0.448 81 Q N -1.080 118.738 119.800 0.030 0.000 2.179 81 Q HA 0.229 4.569 4.340 0.000 0.000 0.213 81 Q C 1.967 177.998 176.000 0.051 0.000 0.833 81 Q CA 0.218 56.060 55.803 0.064 0.000 0.990 81 Q CB 0.734 29.477 28.738 0.009 0.000 1.132 81 Q HN 0.412 nan 8.270 nan 0.000 0.493 82 A N 1.255 124.122 122.820 0.078 0.000 1.883 82 A HA -0.196 4.125 4.320 0.000 0.000 0.217 82 A C 2.247 179.817 177.584 -0.024 0.000 1.186 82 A CA 1.928 53.987 52.037 0.038 0.000 0.624 82 A CB -0.651 18.379 19.000 0.049 0.000 0.822 82 A HN 0.422 nan 8.150 nan 0.000 0.444 83 A N 0.168 122.935 122.820 -0.088 0.000 1.933 83 A HA -0.188 4.132 4.320 0.000 0.000 0.218 83 A C 1.657 179.069 177.584 -0.288 0.000 1.175 83 A CA 2.005 53.832 52.037 -0.350 0.000 0.628 83 A CB -0.847 17.552 19.000 -1.001 0.000 0.814 83 A HN 0.570 nan 8.150 nan 0.000 0.444 84 D N 0.331 120.595 120.400 -0.226 0.000 2.123 84 D HA -0.061 4.579 4.640 0.000 0.000 0.196 84 D C 2.164 178.410 176.300 -0.090 0.000 0.992 84 D CA 1.620 55.538 54.000 -0.137 0.000 0.833 84 D CB -0.218 40.537 40.800 -0.074 0.000 0.954 84 D HN 0.469 nan 8.370 nan 0.000 0.455 85 A N 0.411 123.189 122.820 -0.071 0.000 1.940 85 A HA -0.166 4.154 4.320 0.000 0.000 0.219 85 A C 2.369 179.914 177.584 -0.066 0.000 1.176 85 A CA 1.215 53.218 52.037 -0.057 0.000 0.631 85 A CB -0.820 18.153 19.000 -0.044 0.000 0.814 85 A HN 0.160 nan 8.150 nan 0.000 0.446 86 V N -0.599 119.267 119.914 -0.081 0.000 2.307 86 V HA -0.216 3.905 4.120 0.000 0.000 0.245 86 V C 2.730 178.778 176.094 -0.077 0.000 1.045 86 V CA 2.449 64.698 62.300 -0.085 0.000 1.024 86 V CB -1.315 30.448 31.823 -0.100 0.000 0.651 86 V HN 0.586 nan 8.190 nan 0.000 0.449 87 T N -0.102 114.402 114.554 -0.083 0.000 2.720 87 T HA -0.234 4.116 4.350 0.000 0.000 0.268 87 T C 1.681 176.355 174.700 -0.044 0.000 1.037 87 T CA 1.832 63.898 62.100 -0.057 0.000 1.144 87 T CB -0.283 68.555 68.868 -0.050 0.000 0.864 87 T HN 0.605 nan 8.240 nan 0.000 0.444 88 E N -0.091 120.081 120.200 -0.047 0.000 2.482 88 E HA 0.219 4.570 4.350 0.000 0.000 0.196 88 E C 1.547 178.124 176.600 -0.037 0.000 1.047 88 E CA 0.255 56.633 56.400 -0.037 0.000 0.869 88 E CB -0.015 29.664 29.700 -0.035 0.000 0.836 88 E HN 0.533 nan 8.360 nan 0.000 0.520 89 G N 0.990 109.761 108.800 -0.047 0.000 2.148 89 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 89 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 89 G C 1.054 175.925 174.900 -0.049 0.000 0.981 89 G CA 0.748 45.818 45.100 -0.051 0.000 0.670 89 G HN 0.303 nan 8.290 nan 0.000 0.528 90 T N -0.755 113.771 114.554 -0.047 0.000 2.720 90 T HA 0.183 4.533 4.350 0.000 0.000 0.268 90 T C 1.401 176.070 174.700 -0.051 0.000 1.037 90 T CA 1.985 64.058 62.100 -0.045 0.000 1.144 90 T CB -0.155 68.686 68.868 -0.046 0.000 0.864 90 T HN 1.567 nan 8.240 nan 0.000 0.444 91 V N -1.227 118.652 119.914 -0.058 0.000 3.040 91 V HA 0.634 4.754 4.120 0.000 0.000 0.312 91 V C 0.208 176.239 176.094 -0.105 0.000 1.115 91 V CA -1.005 61.264 62.300 -0.053 0.000 0.998 91 V CB 2.243 34.053 31.823 -0.022 0.000 1.042 91 V HN -0.125 nan 8.190 nan 0.000 0.433 92 E N 0.630 120.730 120.200 -0.166 0.000 2.285 92 E HA 0.200 4.550 4.350 0.000 0.000 0.194 92 E C 0.525 176.982 176.600 -0.238 0.000 0.997 92 E CA 1.494 57.654 56.400 -0.401 0.000 0.845 92 E CB 0.117 29.186 29.700 -1.051 0.000 0.782 92 E HN 1.052 nan 8.360 nan 0.000 0.491 93 C N -2.107 117.151 119.300 -0.071 0.000 3.306 93 C HA 0.812 5.273 4.460 0.000 0.000 0.335 93 C C -0.592 174.398 174.990 -0.001 0.000 1.382 93 C CA -1.536 57.444 59.018 -0.064 0.000 1.254 93 C CB 0.734 28.460 27.740 -0.023 0.000 1.555 93 C HN 0.373 nan 8.230 nan 0.000 0.463 94 C N -0.145 119.136 119.300 -0.031 0.000 3.236 94 C HA 0.917 5.377 4.460 0.000 0.000 0.312 94 C C -1.038 174.069 174.990 0.194 0.000 1.374 94 C CA -0.344 58.728 59.018 0.089 0.000 1.455 94 C CB 0.942 28.706 27.740 0.040 0.000 1.834 94 C HN 1.372 nan 8.230 nan 0.000 0.460 95 H N 0.211 119.344 119.070 0.106 0.000 2.727 95 H HA 0.794 5.350 4.556 0.000 0.000 0.330 95 H C -0.338 175.027 175.328 0.062 0.000 0.986 95 H CA 0.795 56.882 56.048 0.065 0.000 1.251 95 H CB 1.473 31.324 29.762 0.149 0.000 1.493 95 H HN 1.155 nan 8.280 nan 0.000 0.515 96 T N 3.165 117.673 114.554 -0.077 0.000 2.731 96 T HA 0.503 4.853 4.350 0.000 0.000 0.300 96 T C -1.406 173.244 174.700 -0.084 0.000 1.283 96 T CA -0.197 61.829 62.100 -0.123 0.000 1.005 96 T CB 0.534 69.444 68.868 0.070 0.000 1.420 96 T HN 0.450 nan 8.240 nan 0.000 0.503 97 V N 1.190 120.897 119.914 -0.346 0.000 2.417 97 V HA 0.765 4.885 4.120 0.000 0.000 0.291 97 V C 1.490 177.278 176.094 -0.510 0.000 1.024 97 V CA 0.055 61.986 62.300 -0.616 0.000 0.861 97 V CB 0.792 31.843 31.823 -1.287 0.000 0.985 97 V HN 1.049 nan 8.190 nan 0.000 0.436 98 G N 3.377 112.113 108.800 -0.107 0.000 2.475 98 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 98 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 98 G C 0.979 176.042 174.900 0.271 0.000 1.125 98 G CA 1.643 46.910 45.100 0.279 0.000 0.755 98 G HN 1.178 nan 8.290 nan 0.000 0.565 99 Y N -1.117 119.263 120.300 0.134 0.000 2.497 99 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 99 Y C 2.060 178.067 175.900 0.178 0.000 1.137 99 Y CA -0.497 57.710 58.100 0.179 0.000 1.285 99 Y CB -0.796 37.703 38.460 0.065 0.000 0.991 99 Y HN 0.175 nan 8.280 nan 0.000 0.556 100 Y N -0.148 120.088 120.300 -0.106 0.000 2.384 100 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 100 Y C 0.793 176.382 175.900 -0.517 0.000 1.152 100 Y CA 0.590 58.445 58.100 -0.407 0.000 1.258 100 Y CB -1.026 36.890 38.460 -0.906 0.000 0.979 100 Y HN 0.307 nan 8.280 nan 0.000 0.549 101 Y N -2.045 118.403 120.300 0.248 0.000 2.607 101 Y HA 0.045 4.595 4.550 0.000 0.000 0.266 101 Y C 1.694 177.689 175.900 0.159 0.000 1.178 101 Y CA -1.287 56.772 58.100 -0.067 0.000 1.226 101 Y CB -1.041 36.950 38.460 -0.782 0.000 1.144 101 Y HN 0.249 nan 8.280 nan 0.000 0.528 102 W N 0.449 121.907 121.300 0.263 0.000 2.392 102 W HA -0.013 4.647 4.660 0.000 0.000 0.279 102 W C 1.354 178.000 176.519 0.213 0.000 1.225 102 W CA 1.161 58.713 57.345 0.346 0.000 1.233 102 W CB -1.196 28.489 29.460 0.376 0.000 1.122 102 W HN 0.194 nan 8.180 nan 0.000 0.561 103 G N 1.557 109.988 108.800 -0.616 0.000 2.422 103 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 103 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 103 G C 1.724 176.485 174.900 -0.231 0.000 1.146 103 G CA 1.317 46.022 45.100 -0.658 0.000 0.769 103 G HN 0.380 nan 8.290 nan 0.000 0.547 104 K N -0.565 119.823 120.400 -0.020 0.000 2.057 104 K HA -0.074 4.246 4.320 0.000 0.000 0.206 104 K C -0.257 176.491 176.600 0.248 0.000 1.050 104 K CA 1.274 57.632 56.287 0.118 0.000 0.935 104 K CB 0.166 32.755 32.500 0.148 0.000 0.715 104 K HN 0.230 nan 8.250 nan 0.000 0.439 105 D N -1.876 118.757 120.400 0.387 0.000 2.521 105 D HA 0.070 4.710 4.640 0.000 0.000 0.195 105 D C -2.415 174.187 176.300 0.504 0.000 1.286 105 D CA -1.193 53.066 54.000 0.431 0.000 0.854 105 D CB 1.856 43.009 40.800 0.589 0.000 1.723 105 D HN -0.142 nan 8.370 nan 0.000 0.550 106 P HA -0.091 nan 4.420 nan 0.000 0.225 106 P C 1.165 178.888 177.300 0.705 0.000 1.148 106 P CA 0.781 64.274 63.100 0.656 0.000 0.779 106 P CB 0.242 32.227 31.700 0.475 0.000 0.780 107 T N -0.479 114.326 114.554 0.419 0.000 2.803 107 T HA -0.137 4.213 4.350 0.000 0.000 0.269 107 T C 1.396 176.063 174.700 -0.055 0.000 1.052 107 T CA 1.130 63.201 62.100 -0.049 0.000 1.136 107 T CB -0.947 67.453 68.868 -0.780 0.000 0.864 107 T HN 0.010 nan 8.240 nan 0.000 0.467 108 F N 1.756 121.845 119.950 0.232 0.000 2.192 108 F HA -0.070 4.457 4.527 0.000 0.000 0.301 108 F C 2.578 178.627 175.800 0.415 0.000 1.079 108 F CA 0.833 59.109 58.000 0.460 0.000 1.303 108 F CB -0.635 38.663 39.000 0.498 0.000 1.024 108 F HN 0.166 nan 8.300 nan 0.000 0.494 109 A N -0.413 122.745 122.820 0.563 0.000 2.066 109 A HA -0.044 4.277 4.320 0.000 0.000 0.218 109 A C 2.203 179.846 177.584 0.098 0.000 1.157 109 A CA 0.870 53.141 52.037 0.390 0.000 0.670 109 A CB -0.847 18.423 19.000 0.451 0.000 0.804 109 A HN 0.392 nan 8.150 nan 0.000 0.453 110 L N -0.921 120.293 121.223 -0.016 0.000 2.046 110 L HA -0.172 4.168 4.340 0.000 0.000 0.208 110 L C 2.850 179.601 176.870 -0.199 0.000 1.077 110 L CA 1.200 55.910 54.840 -0.217 0.000 0.747 110 L CB -0.358 41.518 42.059 -0.304 0.000 0.896 110 L HN 0.419 nan 8.230 nan 0.000 0.432 111 A N -0.953 121.692 122.820 -0.293 0.000 2.208 111 A HA 0.256 4.576 4.320 0.000 0.000 0.209 111 A C 2.082 179.716 177.584 0.084 0.000 1.161 111 A CA 1.037 52.955 52.037 -0.199 0.000 0.782 111 A CB -0.251 18.178 19.000 -0.951 0.000 0.816 111 A HN 0.385 nan 8.150 nan 0.000 0.477 112 A N -0.393 122.453 122.820 0.043 0.000 2.054 112 A HA 0.734 5.054 4.320 0.000 0.000 0.221 112 A C 0.955 178.629 177.584 0.150 0.000 1.587 112 A CA 1.032 53.157 52.037 0.146 0.000 0.664 112 A CB -0.305 18.754 19.000 0.099 0.000 1.248 112 A HN 1.530 nan 8.150 nan 0.000 0.527 113 A N -1.202 121.738 122.820 0.200 0.000 2.555 113 A HA 0.558 4.878 4.320 0.000 0.000 0.297 113 A C -0.806 176.726 177.584 -0.086 0.000 1.060 113 A CA 0.140 52.221 52.037 0.074 0.000 0.710 113 A CB 0.725 19.795 19.000 0.116 0.000 1.282 113 A HN 1.721 nan 8.150 nan 0.000 0.399 114 V N -1.064 118.713 119.914 -0.229 0.000 3.001 114 V HA 0.885 5.005 4.120 0.000 0.000 0.314 114 V C -3.020 172.994 176.094 -0.134 0.000 1.099 114 V CA -2.889 59.151 62.300 -0.433 0.000 0.989 114 V CB 1.527 32.862 31.823 -0.814 0.000 1.040 114 V HN 0.610 nan 8.190 nan 0.000 0.434 115 P HA 0.244 nan 4.420 nan 0.000 0.264 115 P C -0.524 177.006 177.300 0.383 0.000 1.183 115 P CA 0.663 63.895 63.100 0.222 0.000 0.763 115 P CB -0.313 31.692 31.700 0.508 0.000 0.807 116 F N -0.634 119.544 119.950 0.380 0.000 3.080 116 F HA -0.232 4.295 4.527 0.000 0.000 0.292 116 F C 1.139 177.167 175.800 0.379 0.000 0.891 116 F CA 0.855 59.082 58.000 0.379 0.000 1.086 116 F CB -2.377 36.922 39.000 0.499 0.000 1.095 116 F HN 0.221 nan 8.300 nan 0.000 0.633 117 S N -0.662 115.251 115.700 0.355 0.000 2.521 117 S HA 0.811 5.281 4.470 0.000 0.000 0.278 117 S C 0.329 175.086 174.600 0.262 0.000 1.140 117 S CA -0.648 57.743 58.200 0.319 0.000 1.028 117 S CB 0.641 63.940 63.200 0.164 0.000 1.203 117 S HN 0.228 nan 8.310 nan 0.000 0.491 118 L N 1.967 123.276 121.223 0.142 0.000 2.418 118 L HA 0.348 4.688 4.340 0.000 0.000 0.265 118 L C 0.828 177.755 176.870 0.096 0.000 1.143 118 L CA -0.520 54.385 54.840 0.108 0.000 0.809 118 L CB 1.269 43.269 42.059 -0.098 0.000 1.124 118 L HN 0.745 nan 8.230 nan 0.000 0.456 119 S N 1.208 116.990 115.700 0.136 0.000 2.625 119 S HA 0.362 4.832 4.470 0.000 0.000 0.262 119 S C 1.147 175.776 174.600 0.049 0.000 1.223 119 S CA -0.171 58.095 58.200 0.110 0.000 0.993 119 S CB 0.868 64.174 63.200 0.178 0.000 1.051 119 S HN 0.674 nan 8.310 nan 0.000 0.562 120 A N 0.886 123.752 122.820 0.076 0.000 1.858 120 A HA -0.089 4.231 4.320 0.000 0.000 0.216 120 A C 2.374 180.021 177.584 0.107 0.000 1.190 120 A CA 1.478 53.570 52.037 0.092 0.000 0.617 120 A CB -0.911 18.152 19.000 0.106 0.000 0.827 120 A HN 0.826 nan 8.150 nan 0.000 0.443 121 R N -0.967 119.602 120.500 0.115 0.000 2.096 121 R HA -0.093 4.247 4.340 0.000 0.000 0.235 121 R C 2.380 178.739 176.300 0.099 0.000 1.127 121 R CA 1.122 57.311 56.100 0.149 0.000 0.968 121 R CB -0.587 29.828 30.300 0.191 0.000 0.861 121 R HN 0.552 nan 8.270 nan 0.000 0.440 122 G N 1.073 109.791 108.800 -0.137 0.000 2.404 122 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 122 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 122 G C 1.338 176.248 174.900 0.017 0.000 1.174 122 G CA 0.414 45.279 45.100 -0.392 0.000 0.780 122 G HN 0.186 nan 8.290 nan 0.000 0.537 123 I N 1.397 121.941 120.570 -0.044 0.000 2.286 123 I HA -0.117 4.053 4.170 0.000 0.000 0.248 123 I C 2.212 178.281 176.117 -0.081 0.000 1.115 123 I CA 1.067 62.310 61.300 -0.095 0.000 1.392 123 I CB -0.201 37.698 38.000 -0.169 0.000 1.065 123 I HN 0.013 nan 8.210 nan 0.000 0.418 124 N N 1.000 119.773 118.700 0.123 0.000 2.166 124 N HA -0.119 4.621 4.740 0.000 0.000 0.186 124 N C 1.920 177.647 175.510 0.361 0.000 1.019 124 N CA 1.495 54.756 53.050 0.352 0.000 0.856 124 N CB -0.603 38.138 38.487 0.424 0.000 0.993 124 N HN 0.492 nan 8.380 nan 0.000 0.426 125 A N 0.185 123.156 122.820 0.252 0.000 1.883 125 A HA -0.183 4.137 4.320 0.000 0.000 0.217 125 A C 2.209 179.794 177.584 0.001 0.000 1.186 125 A CA 1.507 53.647 52.037 0.171 0.000 0.624 125 A CB -1.218 17.870 19.000 0.147 0.000 0.822 125 A HN 0.533 nan 8.150 nan 0.000 0.444 126 W N 0.200 121.326 121.300 -0.290 0.000 2.355 126 W HA -0.188 4.473 4.660 0.000 0.000 0.309 126 W C 2.186 178.608 176.519 -0.161 0.000 1.206 126 W CA 2.132 59.277 57.345 -0.334 0.000 1.284 126 W CB -0.670 28.632 29.460 -0.262 0.000 1.145 126 W HN 0.600 nan 8.180 nan 0.000 0.502 127 H N -2.240 116.782 119.070 -0.080 0.000 2.265 127 H HA -0.277 4.279 4.556 0.000 0.000 0.293 127 H C 1.903 176.893 175.328 -0.564 0.000 1.089 127 H CA 2.330 58.115 56.048 -0.438 0.000 1.244 127 H CB -0.536 28.946 29.762 -0.465 0.000 1.355 127 H HN 0.157 nan 8.280 nan 0.000 0.485 128 Y N -1.737 118.477 120.300 -0.143 0.000 2.448 128 Y HA -0.014 4.536 4.550 0.000 0.000 0.289 128 Y C 1.821 177.281 175.900 -0.733 0.000 1.114 128 Y CA 0.713 58.558 58.100 -0.426 0.000 1.235 128 Y CB 0.534 38.737 38.460 -0.429 0.000 1.045 128 Y HN 0.370 nan 8.280 nan 0.000 0.554 129 H N -3.159 115.920 119.070 0.015 0.000 3.535 129 H HA 0.342 4.898 4.556 0.000 0.000 0.260 129 H C 1.705 176.937 175.328 -0.159 0.000 1.173 129 H CA 0.704 56.724 56.048 -0.047 0.000 1.168 129 H CB 0.602 30.362 29.762 -0.005 0.000 1.568 129 H HN 0.243 nan 8.280 nan 0.000 0.602 130 G N 0.022 108.686 108.800 -0.226 0.000 3.337 130 G HA2 0.309 4.269 3.960 0.000 0.000 0.246 130 G HA3 0.309 4.269 3.960 0.000 0.000 0.246 130 G C 1.197 175.836 174.900 -0.435 0.000 1.131 130 G CA 0.231 45.135 45.100 -0.327 0.000 0.773 130 G HN 0.456 nan 8.290 nan 0.000 0.544 131 G N -0.633 107.929 108.800 -0.396 0.000 2.162 131 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 131 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 131 G C 1.335 175.886 174.900 -0.582 0.000 0.976 131 G CA 0.616 45.500 45.100 -0.361 0.000 0.655 131 G HN 0.990 nan 8.290 nan 0.000 0.533 132 G N 0.369 108.501 108.800 -1.115 0.000 2.402 132 G HA2 0.020 3.980 3.960 0.000 0.000 0.216 132 G HA3 0.020 3.980 3.960 0.000 0.000 0.216 132 G C 1.766 176.293 174.900 -0.622 0.000 1.162 132 G CA 1.248 45.320 45.100 -1.714 0.000 0.777 132 G HN 0.604 nan 8.290 nan 0.000 0.539 133 I N 1.029 121.365 120.570 -0.389 0.000 2.163 133 I HA -0.159 4.011 4.170 0.000 0.000 0.243 133 I C 2.302 178.373 176.117 -0.077 0.000 1.085 133 I CA 1.295 62.503 61.300 -0.153 0.000 1.347 133 I CB -0.143 37.778 38.000 -0.132 0.000 1.044 133 I HN 0.052 nan 8.210 nan 0.000 0.408 134 D N 0.453 120.790 120.400 -0.106 0.000 2.117 134 D HA -0.145 4.495 4.640 0.000 0.000 0.197 134 D C 2.110 178.399 176.300 -0.019 0.000 0.987 134 D CA 1.051 55.020 54.000 -0.051 0.000 0.829 134 D CB -0.243 40.527 40.800 -0.049 0.000 0.961 134 D HN 0.103 nan 8.370 nan 0.000 0.460 135 L N 0.199 121.401 121.223 -0.035 0.000 2.012 135 L HA -0.193 4.147 4.340 0.000 0.000 0.210 135 L C 2.238 179.218 176.870 0.183 0.000 1.073 135 L CA 1.440 56.319 54.840 0.066 0.000 0.748 135 L CB -1.218 40.891 42.059 0.083 0.000 0.891 135 L HN 0.098 nan 8.230 nan 0.000 0.431 136 Y N 0.540 120.859 120.300 0.032 0.000 2.181 136 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 136 Y C 2.495 178.425 175.900 0.050 0.000 1.146 136 Y CA 1.498 59.645 58.100 0.078 0.000 1.164 136 Y CB -0.314 38.182 38.460 0.061 0.000 0.982 136 Y HN 0.322 nan 8.280 nan 0.000 0.515 137 N N 0.406 119.102 118.700 -0.005 0.000 2.309 137 N HA -0.131 4.609 4.740 0.000 0.000 0.182 137 N C 1.663 177.121 175.510 -0.086 0.000 1.018 137 N CA 1.331 54.300 53.050 -0.136 0.000 0.876 137 N CB -0.218 38.170 38.487 -0.164 0.000 0.972 137 N HN 0.544 nan 8.380 nan 0.000 0.434 138 E N -0.228 119.969 120.200 -0.005 0.000 2.077 138 E HA -0.163 4.187 4.350 0.000 0.000 0.193 138 E C 1.513 178.125 176.600 0.020 0.000 0.989 138 E CA 0.769 57.177 56.400 0.013 0.000 0.800 138 E CB -0.169 29.560 29.700 0.049 0.000 0.746 138 E HN 0.307 nan 8.360 nan 0.000 0.452 139 F N 0.954 120.852 119.950 -0.086 0.000 2.146 139 F HA -0.070 4.457 4.527 0.000 0.000 0.298 139 F C 1.723 177.425 175.800 -0.162 0.000 1.096 139 F CA 1.116 59.049 58.000 -0.112 0.000 1.275 139 F CB -0.002 38.936 39.000 -0.103 0.000 1.008 139 F HN -0.098 nan 8.300 nan 0.000 0.480 140 L N -0.665 120.329 121.223 -0.382 0.000 2.478 140 L HA -0.092 4.248 4.340 0.000 0.000 0.223 140 L C 2.617 179.308 176.870 -0.298 0.000 1.140 140 L CA 0.839 55.413 54.840 -0.443 0.000 0.842 140 L CB -0.755 41.050 42.059 -0.423 0.000 0.953 140 L HN 0.220 nan 8.230 nan 0.000 0.452 141 S N 0.770 116.317 115.700 -0.254 0.000 2.359 141 S HA -0.281 4.189 4.470 0.000 0.000 0.224 141 S C 2.036 176.508 174.600 -0.214 0.000 1.035 141 S CA 1.971 60.063 58.200 -0.180 0.000 1.018 141 S CB -0.139 62.985 63.200 -0.127 0.000 0.876 141 S HN 0.668 nan 8.310 nan 0.000 0.448 142 Q N -0.833 118.769 119.800 -0.330 0.000 2.297 142 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 142 Q C 0.919 176.633 176.000 -0.476 0.000 0.981 142 Q CA 1.516 57.075 55.803 -0.408 0.000 0.876 142 Q CB -0.602 27.820 28.738 -0.527 0.000 0.921 142 Q HN 0.686 nan 8.270 nan 0.000 0.446 143 H N 0.238 119.157 119.070 -0.250 0.000 2.517 143 H HA 0.145 4.701 4.556 0.000 0.000 0.282 143 H C -0.003 175.246 175.328 -0.132 0.000 1.023 143 H CA 0.193 56.138 56.048 -0.171 0.000 1.169 143 H CB 0.301 29.969 29.762 -0.156 0.000 1.454 143 H HN 0.352 nan 8.280 nan 0.000 0.556 144 N N 0.697 119.361 118.700 -0.059 0.000 2.754 144 N HA -0.175 4.565 4.740 0.000 0.000 0.248 144 N C -1.077 174.410 175.510 -0.038 0.000 1.093 144 N CA 0.361 53.384 53.050 -0.044 0.000 0.699 144 N CB -1.475 36.993 38.487 -0.032 0.000 1.016 144 N HN 0.397 nan 8.380 nan 0.000 0.552 145 I N -0.475 120.057 120.570 -0.064 0.000 2.647 145 I HA 0.433 4.603 4.170 0.000 0.000 0.295 145 I C -0.290 175.749 176.117 -0.130 0.000 1.078 145 I CA -1.053 60.200 61.300 -0.079 0.000 1.048 145 I CB 2.233 40.170 38.000 -0.104 0.000 1.239 145 I HN -0.225 nan 8.210 nan 0.000 0.421 146 V N 4.801 124.642 119.914 -0.121 0.000 2.448 146 V HA 0.792 4.912 4.120 0.000 0.000 0.295 146 V C -0.075 175.838 176.094 -0.302 0.000 1.025 146 V CA -0.403 61.718 62.300 -0.297 0.000 0.859 146 V CB 1.480 33.037 31.823 -0.442 0.000 0.988 146 V HN 0.813 nan 8.190 nan 0.000 0.431 147 A N 4.876 127.401 122.820 -0.491 0.000 2.380 147 A HA 1.005 5.325 4.320 0.000 0.000 0.315 147 A C -1.327 175.923 177.584 -0.557 0.000 1.101 147 A CA -0.459 51.411 52.037 -0.277 0.000 0.771 147 A CB 1.370 20.308 19.000 -0.102 0.000 1.287 147 A HN 0.639 nan 8.150 nan 0.000 0.436 148 F N 0.169 120.379 119.950 0.435 0.000 2.588 148 F HA 0.515 5.042 4.527 0.000 0.000 0.310 148 F C -2.465 173.462 175.800 0.211 0.000 1.082 148 F CA -2.147 56.030 58.000 0.295 0.000 0.929 148 F CB 2.265 41.442 39.000 0.295 0.000 1.254 148 F HN 0.265 nan 8.300 nan 0.000 0.455 149 P HA 0.120 nan 4.420 nan 0.000 0.265 149 P C 0.236 177.618 177.300 0.138 0.000 1.187 149 P CA 0.389 63.325 63.100 -0.274 0.000 0.766 149 P CB 0.539 32.045 31.700 -0.323 0.000 0.820 150 G N 1.337 110.137 108.800 -0.000 0.000 4.552 150 G HA2 0.540 4.500 3.960 0.000 0.000 0.281 150 G HA3 0.540 4.500 3.960 0.000 0.000 0.281 150 G C -0.024 174.910 174.900 0.057 0.000 1.037 150 G CA 0.147 45.257 45.100 0.016 0.000 0.806 150 G HN 0.863 nan 8.290 nan 0.000 0.495 151 G N -0.221 108.631 108.800 0.087 0.000 2.317 151 G HA2 0.285 4.245 3.960 0.000 0.000 0.445 151 G HA3 0.285 4.245 3.960 0.000 0.000 0.445 151 G C -1.887 173.062 174.900 0.082 0.000 1.486 151 G CA -0.837 44.329 45.100 0.111 0.000 0.991 151 G HN 0.491 nan 8.290 nan 0.000 0.660 152 N N -1.494 117.280 118.700 0.123 0.000 2.264 152 N HA 0.645 5.385 4.740 0.000 0.000 0.288 152 N C 1.031 176.607 175.510 0.111 0.000 1.094 152 N CA 0.097 53.207 53.050 0.100 0.000 0.817 152 N CB 1.847 40.410 38.487 0.127 0.000 1.604 152 N HN 0.787 nan 8.380 nan 0.000 0.473 153 T N -0.111 114.444 114.554 0.002 0.000 3.060 153 T HA 0.398 4.748 4.350 0.000 0.000 0.249 153 T C 1.006 175.580 174.700 -0.210 0.000 1.079 153 T CA 0.410 62.385 62.100 -0.208 0.000 1.013 153 T CB -0.406 68.254 68.868 -0.347 0.000 0.975 153 T HN 0.851 nan 8.240 nan 0.000 0.518 154 G N 1.230 109.996 108.800 -0.057 0.000 2.796 154 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 154 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 154 G C -0.424 174.428 174.900 -0.080 0.000 1.381 154 G CA -0.632 44.447 45.100 -0.035 0.000 0.867 154 G HN 0.767 nan 8.290 nan 0.000 0.552 155 V N 2.019 121.895 119.914 -0.063 0.000 2.540 155 V HA 0.176 4.296 4.120 0.000 0.000 0.297 155 V C 1.282 177.287 176.094 -0.149 0.000 1.024 155 V CA 0.764 63.003 62.300 -0.102 0.000 1.105 155 V CB 0.814 32.593 31.823 -0.074 0.000 0.938 155 V HN 0.726 nan 8.190 nan 0.000 0.482 159 G N -1.224 107.880 108.800 0.506 0.000 2.592 159 G HA2 0.071 4.031 3.960 0.000 0.000 0.684 159 G HA3 0.071 4.031 3.960 0.000 0.000 0.684 159 G C -1.043 174.140 174.900 0.471 0.000 1.291 159 G CA -0.494 44.938 45.100 0.552 0.000 0.891 159 G HN 0.695 nan 8.290 nan 0.000 0.544 160 W N -0.522 121.044 121.300 0.443 0.000 2.376 160 W HA 0.740 5.400 4.660 0.000 0.000 0.312 160 W C -0.490 176.167 176.519 0.230 0.000 1.060 160 W CA -0.632 56.929 57.345 0.360 0.000 1.221 160 W CB 1.317 30.819 29.460 0.069 0.000 1.281 160 W HN 0.386 nan 8.180 nan 0.000 0.456 161 F N 2.294 122.524 119.950 0.466 0.000 2.520 161 F HA 0.432 4.959 4.527 0.000 0.000 0.322 161 F C 1.408 177.453 175.800 0.410 0.000 1.103 161 F CA -1.236 56.997 58.000 0.389 0.000 0.926 161 F CB 1.810 41.079 39.000 0.449 0.000 1.154 161 F HN 0.302 nan 8.300 nan 0.000 0.453 162 R N 0.952 121.687 120.500 0.393 0.000 2.090 162 R HA 0.132 4.472 4.340 0.000 0.000 0.228 162 R C 0.178 176.750 176.300 0.455 0.000 1.110 162 R CA 0.860 57.153 56.100 0.321 0.000 0.973 162 R CB 0.196 30.587 30.300 0.151 0.000 0.869 162 R HN 0.424 nan 8.270 nan 0.000 0.440 163 R N 0.838 121.581 120.500 0.406 0.000 2.795 163 R HA 0.251 4.591 4.340 0.000 0.000 0.275 163 R C -0.731 175.619 176.300 0.084 0.000 0.981 163 R CA -0.633 55.605 56.100 0.230 0.000 0.917 163 R CB 1.648 32.035 30.300 0.145 0.000 1.202 163 R HN 0.087 nan 8.270 nan 0.000 0.469 164 E N 2.116 122.146 120.200 -0.283 0.000 2.398 164 E HA 0.130 4.481 4.350 0.000 0.000 0.263 164 E C 0.055 176.613 176.600 -0.070 0.000 1.046 164 E CA 0.134 56.394 56.400 -0.234 0.000 0.908 164 E CB 0.666 30.142 29.700 -0.374 0.000 0.963 164 E HN 0.376 nan 8.360 nan 0.000 0.431 165 I N -0.211 120.288 120.570 -0.119 0.000 2.465 165 I HA 0.379 4.549 4.170 0.000 0.000 0.291 165 I C -0.033 176.046 176.117 -0.064 0.000 1.014 165 I CA -0.695 60.526 61.300 -0.132 0.000 1.093 165 I CB 1.556 39.440 38.000 -0.194 0.000 1.267 165 I HN 0.278 nan 8.210 nan 0.000 0.431 166 N N 2.747 121.432 118.700 -0.026 0.000 2.419 166 N HA 0.076 4.817 4.740 0.000 0.000 0.216 166 N C 0.416 175.924 175.510 -0.004 0.000 1.118 166 N CA 0.739 53.788 53.050 -0.001 0.000 0.850 166 N CB 1.014 39.496 38.487 -0.008 0.000 1.292 166 N HN 0.879 nan 8.380 nan 0.000 0.467 167 T N -2.337 112.210 114.554 -0.013 0.000 2.926 167 T HA 0.448 4.798 4.350 0.000 0.000 0.289 167 T C 1.501 176.188 174.700 -0.020 0.000 1.054 167 T CA -0.658 61.433 62.100 -0.015 0.000 1.015 167 T CB 1.887 70.746 68.868 -0.014 0.000 1.167 167 T HN -0.254 nan 8.240 nan 0.000 0.526 168 V N 1.383 121.282 119.914 -0.026 0.000 2.332 168 V HA -0.140 3.980 4.120 0.000 0.000 0.248 168 V C 3.154 179.236 176.094 -0.020 0.000 1.055 168 V CA 2.496 64.777 62.300 -0.031 0.000 1.038 168 V CB -1.585 30.214 31.823 -0.039 0.000 0.651 168 V HN 1.077 nan 8.190 nan 0.000 0.450 169 A N -0.665 122.145 122.820 -0.016 0.000 1.978 169 A HA -0.155 4.165 4.320 0.000 0.000 0.220 169 A C 1.237 178.819 177.584 -0.004 0.000 1.170 169 A CA 1.282 53.313 52.037 -0.010 0.000 0.636 169 A CB -0.543 18.451 19.000 -0.010 0.000 0.810 169 A HN 0.553 nan 8.150 nan 0.000 0.448 173 G N 1.562 110.364 108.800 0.003 0.000 2.155 173 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 173 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 173 G C -0.122 174.779 174.900 0.002 0.000 0.983 173 G CA 0.388 45.488 45.100 -0.000 0.000 0.676 173 G HN 0.470 nan 8.290 nan 0.000 0.528 174 L N 0.659 121.889 121.223 0.011 0.000 2.559 174 L HA 0.485 4.825 4.340 0.000 0.000 0.274 174 L C 0.807 177.665 176.870 -0.020 0.000 1.205 174 L CA 0.638 55.486 54.840 0.013 0.000 0.907 174 L CB 0.274 42.362 42.059 0.049 0.000 1.153 174 L HN 0.291 nan 8.230 nan 0.000 0.490 178 V N 2.447 122.271 119.914 -0.149 0.000 3.234 178 V HA 0.861 4.981 4.120 0.000 0.000 0.280 178 V C -0.985 174.983 176.094 -0.210 0.000 1.580 178 V CA 0.309 62.458 62.300 -0.252 0.000 1.032 178 V CB 2.214 33.787 31.823 -0.417 0.000 1.203 178 V HN 0.889 nan 8.190 nan 0.000 0.459 179 G N 1.026 109.675 108.800 -0.251 0.000 2.846 179 G HA2 0.810 4.770 3.960 0.000 0.000 0.299 179 G HA3 0.810 4.770 3.960 0.000 0.000 0.299 179 G C 0.519 175.235 174.900 -0.306 0.000 1.242 179 G CA 0.192 45.182 45.100 -0.183 0.000 0.800 179 G HN 2.280 nan 8.290 nan 0.000 0.538 180 G N -0.699 107.936 108.800 -0.275 0.000 2.581 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.291 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.291 180 G C 0.963 175.170 174.900 -1.155 0.000 1.277 180 G CA 0.951 45.534 45.100 -0.861 0.000 0.959 180 G HN 0.998 nan 8.290 nan 0.000 0.554 181 F N 1.444 120.582 119.950 -1.352 0.000 2.091 181 F HA -0.012 4.516 4.527 0.000 0.000 0.299 181 F C 3.214 178.747 175.800 -0.444 0.000 1.103 181 F CA 3.184 60.695 58.000 -0.816 0.000 1.228 181 F CB -0.727 37.973 39.000 -0.500 0.000 0.984 181 F HN 0.628 nan 8.300 nan 0.000 0.477 182 A N -0.002 122.646 122.820 -0.287 0.000 1.892 182 A HA -0.177 4.143 4.320 0.000 0.000 0.218 182 A C 2.540 179.955 177.584 -0.281 0.000 1.188 182 A CA 2.031 53.842 52.037 -0.376 0.000 0.631 182 A CB -1.684 16.723 19.000 -0.989 0.000 0.822 182 A HN 0.444 nan 8.150 nan 0.000 0.447 183 G N -0.690 107.909 108.800 -0.334 0.000 2.402 183 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 183 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 183 G C 1.630 176.462 174.900 -0.114 0.000 1.162 183 G CA 1.215 46.187 45.100 -0.214 0.000 0.777 183 G HN 0.604 nan 8.290 nan 0.000 0.539 184 K N -0.119 120.198 120.400 -0.139 0.000 2.097 184 K HA 0.008 4.328 4.320 0.000 0.000 0.206 184 K C 1.257 177.837 176.600 -0.034 0.000 1.049 184 K CA 0.332 56.578 56.287 -0.068 0.000 0.933 184 K CB -0.216 32.222 32.500 -0.103 0.000 0.717 184 K HN 0.185 nan 8.250 nan 0.000 0.442 188 R N 0.842 121.328 120.500 -0.022 0.000 2.241 188 R HA 0.028 4.369 4.340 0.000 0.000 0.224 188 R C 1.492 177.773 176.300 -0.032 0.000 1.101 188 R CA 0.883 56.963 56.100 -0.033 0.000 0.995 188 R CB 0.103 30.374 30.300 -0.048 0.000 0.870 188 R HN 0.166 nan 8.270 nan 0.000 0.463 189 L N -0.694 120.515 121.223 -0.023 0.000 2.910 189 L HA 0.281 4.621 4.340 0.000 0.000 0.252 189 L C 0.832 177.694 176.870 -0.013 0.000 1.195 189 L CA -0.005 54.821 54.840 -0.023 0.000 1.003 189 L CB 0.899 42.944 42.059 -0.025 0.000 1.328 189 L HN 0.288 nan 8.230 nan 0.000 0.540 190 G N 0.922 109.714 108.800 -0.013 0.000 2.143 190 G HA2 -0.273 3.688 3.960 0.000 0.000 0.249 190 G HA3 -0.273 3.688 3.960 0.000 0.000 0.249 190 G C 0.216 175.112 174.900 -0.007 0.000 0.981 190 G CA 0.333 45.427 45.100 -0.011 0.000 0.665 190 G HN 0.256 nan 8.290 nan 0.000 0.528 191 V N -0.065 119.846 119.914 -0.005 0.000 2.649 191 V HA 0.772 4.892 4.120 0.000 0.000 0.292 191 V C 0.711 176.791 176.094 -0.023 0.000 1.055 191 V CA -0.075 62.220 62.300 -0.009 0.000 1.023 191 V CB 1.835 33.658 31.823 0.001 0.000 0.992 191 V HN 1.447 nan 8.190 nan 0.000 0.480 192 V N 7.597 127.493 119.914 -0.029 0.000 2.313 192 V HA 0.640 4.760 4.120 0.000 0.000 0.278 192 V C -2.399 173.665 176.094 -0.051 0.000 1.017 192 V CA -2.186 60.093 62.300 -0.035 0.000 0.823 192 V CB 1.116 32.923 31.823 -0.026 0.000 1.010 192 V HN 1.001 nan 8.190 nan 0.000 0.443 193 P HA 0.135 nan 4.420 nan 0.000 0.264 193 P C -0.880 176.385 177.300 -0.058 0.000 1.183 193 P CA 0.412 63.465 63.100 -0.078 0.000 0.763 193 P CB 0.295 31.947 31.700 -0.080 0.000 0.807 194 Q N 2.324 122.086 119.800 -0.064 0.000 2.282 194 Q HA 0.328 4.669 4.340 0.000 0.000 0.260 194 Q C -0.502 175.478 176.000 -0.033 0.000 0.964 194 Q CA -0.696 55.080 55.803 -0.045 0.000 0.880 194 Q CB 1.685 30.393 28.738 -0.050 0.000 1.286 194 Q HN 0.371 nan 8.270 nan 0.000 0.445 195 Q N 1.935 121.724 119.800 -0.019 0.000 2.398 195 Q HA 0.582 4.922 4.340 0.000 0.000 0.251 195 Q C -0.706 175.296 176.000 0.003 0.000 0.999 195 Q CA 0.262 56.060 55.803 -0.008 0.000 0.874 195 Q CB 0.998 29.732 28.738 -0.006 0.000 1.215 195 Q HN 0.438 nan 8.270 nan 0.000 0.470 196 I N 1.217 121.798 120.570 0.019 0.000 2.569 196 I HA 0.566 4.736 4.170 0.000 0.000 0.290 196 I C -0.378 175.780 176.117 0.069 0.000 1.088 196 I CA -1.381 59.940 61.300 0.034 0.000 1.047 196 I CB 2.058 40.075 38.000 0.028 0.000 1.237 196 I HN 0.551 nan 8.210 nan 0.000 0.421 197 A N 3.919 126.778 122.820 0.066 0.000 2.540 197 A HA 0.374 4.694 4.320 0.000 0.000 0.239 197 A C 1.533 179.206 177.584 0.148 0.000 1.061 197 A CA 0.614 52.706 52.037 0.092 0.000 0.758 197 A CB 0.074 19.113 19.000 0.064 0.000 0.991 197 A HN 1.073 nan 8.150 nan 0.000 0.502 198 G N 2.484 111.423 108.800 0.231 0.000 2.606 198 G HA2 -0.237 3.723 3.960 0.000 0.000 0.221 198 G HA3 -0.237 3.723 3.960 0.000 0.000 0.221 198 G C 1.379 176.387 174.900 0.181 0.000 1.152 198 G CA 1.465 46.776 45.100 0.353 0.000 0.765 198 G HN 1.390 nan 8.290 nan 0.000 0.595 199 G N -0.520 108.350 108.800 0.117 0.000 2.679 199 G HA2 0.080 4.040 3.960 0.000 0.000 0.212 199 G HA3 0.080 4.040 3.960 0.000 0.000 0.212 199 G C 1.140 176.073 174.900 0.055 0.000 1.137 199 G CA 0.932 46.063 45.100 0.052 0.000 0.787 199 G HN 0.376 nan 8.290 nan 0.000 0.534 200 D N -0.044 120.401 120.400 0.074 0.000 2.360 200 D HA 0.137 4.777 4.640 0.000 0.000 0.210 200 D C 2.301 178.644 176.300 0.071 0.000 1.047 200 D CA -0.195 53.843 54.000 0.063 0.000 0.854 200 D CB 0.469 41.297 40.800 0.046 0.000 0.936 200 D HN 0.345 nan 8.370 nan 0.000 0.514 201 I N 0.058 120.688 120.570 0.100 0.000 2.233 201 I HA -0.262 3.908 4.170 0.000 0.000 0.243 201 I C 2.307 178.471 176.117 0.078 0.000 1.093 201 I CA 0.908 62.246 61.300 0.063 0.000 1.380 201 I CB -0.255 37.778 38.000 0.055 0.000 1.067 201 I HN -0.029 nan 8.210 nan 0.000 0.413 202 Y N 2.841 123.191 120.300 0.084 0.000 2.097 202 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 202 Y C -0.453 175.437 175.900 -0.015 0.000 1.152 202 Y CA 2.016 60.152 58.100 0.061 0.000 1.136 202 Y CB -1.424 37.026 38.460 -0.016 0.000 0.975 202 Y HN 0.097 nan 8.280 nan 0.000 0.498 203 P HA -0.177 nan 4.420 nan 0.000 0.218 203 P C 1.203 178.500 177.300 -0.005 0.000 1.149 203 P CA 2.201 65.360 63.100 0.099 0.000 0.817 203 P CB -0.298 31.456 31.700 0.090 0.000 0.785 204 A N 0.195 123.006 122.820 -0.014 0.000 1.902 204 A HA -0.133 4.188 4.320 0.000 0.000 0.217 204 A C 2.421 179.954 177.584 -0.086 0.000 1.181 204 A CA 1.350 53.361 52.037 -0.043 0.000 0.623 204 A CB -1.606 17.372 19.000 -0.037 0.000 0.818 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 L N -0.858 120.281 121.223 -0.139 0.000 2.046 205 L HA -0.211 4.129 4.340 0.000 0.000 0.208 205 L C 2.671 179.428 176.870 -0.188 0.000 1.077 205 L CA 1.861 56.592 54.840 -0.182 0.000 0.747 205 L CB -0.483 41.418 42.059 -0.263 0.000 0.896 205 L HN 0.617 nan 8.230 nan 0.000 0.432 206 E N 0.580 120.631 120.200 -0.249 0.000 2.085 206 E HA -0.258 4.092 4.350 0.000 0.000 0.194 206 E C 2.057 178.600 176.600 -0.094 0.000 0.994 206 E CA 1.374 57.651 56.400 -0.205 0.000 0.801 206 E CB 0.127 29.718 29.700 -0.182 0.000 0.743 206 E HN 0.354 nan 8.360 nan 0.000 0.453 207 K N -1.219 119.141 120.400 -0.066 0.000 2.366 207 K HA 0.031 4.351 4.320 0.000 0.000 0.198 207 K C 0.964 177.544 176.600 -0.033 0.000 1.044 207 K CA 0.546 56.810 56.287 -0.037 0.000 0.973 207 K CB 0.371 32.856 32.500 -0.024 0.000 0.767 207 K HN 0.347 nan 8.250 nan 0.000 0.475 208 G N 0.864 109.637 108.800 -0.044 0.000 2.137 208 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 208 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 208 G C 0.708 175.592 174.900 -0.028 0.000 1.002 208 G CA 0.671 45.753 45.100 -0.030 0.000 0.702 208 G HN 0.277 nan 8.290 nan 0.000 0.515 209 T N 0.100 114.633 114.554 -0.035 0.000 3.043 209 T HA 0.357 4.707 4.350 0.000 0.000 0.263 209 T C 1.327 176.004 174.700 -0.039 0.000 1.094 209 T CA 1.326 63.408 62.100 -0.030 0.000 1.127 209 T CB -0.076 68.776 68.868 -0.027 0.000 0.905 209 T HN 0.974 nan 8.240 nan 0.000 0.490 210 I N -2.781 117.756 120.570 -0.055 0.000 3.042 210 I HA 0.560 4.730 4.170 0.000 0.000 0.310 210 I C -0.427 175.643 176.117 -0.078 0.000 1.117 210 I CA -1.007 60.251 61.300 -0.071 0.000 1.003 210 I CB 2.106 40.051 38.000 -0.091 0.000 1.228 210 I HN -0.336 nan 8.210 nan 0.000 0.443 211 D N 1.966 122.309 120.400 -0.094 0.000 2.380 211 D HA 0.396 5.036 4.640 0.000 0.000 0.212 211 D C 0.442 176.629 176.300 -0.189 0.000 1.021 211 D CA 0.644 54.595 54.000 -0.082 0.000 0.884 211 D CB 1.296 42.074 40.800 -0.037 0.000 1.001 211 D HN 0.698 nan 8.370 nan 0.000 0.506 212 A N -0.430 122.199 122.820 -0.318 0.000 2.601 212 A HA 0.590 4.910 4.320 0.000 0.000 0.291 212 A C -1.164 176.195 177.584 -0.376 0.000 1.075 212 A CA -0.482 51.217 52.037 -0.564 0.000 0.671 212 A CB 2.056 20.185 19.000 -1.452 0.000 1.277 212 A HN -0.115 nan 8.150 nan 0.000 0.417 213 T N 0.184 114.562 114.554 -0.293 0.000 2.956 213 T HA 0.549 4.899 4.350 0.000 0.000 0.312 213 T C -0.710 174.034 174.700 0.073 0.000 1.151 213 T CA -0.092 61.917 62.100 -0.152 0.000 1.024 213 T CB 1.072 69.773 68.868 -0.279 0.000 1.140 213 T HN 1.010 nan 8.240 nan 0.000 0.473 214 E N 4.205 124.483 120.200 0.131 0.000 2.374 214 E HA 0.272 4.622 4.350 0.000 0.000 0.260 214 E C -0.100 176.837 176.600 0.561 0.000 1.101 214 E CA -0.681 55.911 56.400 0.320 0.000 0.907 214 E CB 1.180 30.955 29.700 0.125 0.000 1.014 214 E HN 0.712 nan 8.360 nan 0.000 0.427 215 W N 1.708 123.251 121.300 0.406 0.000 4.483 215 W HA 0.190 4.850 4.660 0.000 0.000 0.459 215 W C 0.272 177.017 176.519 0.378 0.000 3.471 215 W CA 0.218 57.815 57.345 0.420 0.000 1.137 215 W CB 0.249 30.064 29.460 0.591 0.000 2.116 215 W HN 0.416 nan 8.180 nan 0.000 0.349 216 V N -0.139 120.096 119.914 0.535 0.000 4.771 216 V HA 0.574 4.694 4.120 0.000 0.000 0.148 216 V C 0.507 176.796 176.094 0.326 0.000 1.138 216 V CA 0.649 63.123 62.300 0.290 0.000 1.282 216 V CB 0.450 32.374 31.823 0.169 0.000 1.742 216 V HN 0.441 nan 8.190 nan 0.000 0.563 217 G N -0.876 108.177 108.800 0.422 0.000 2.606 217 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 217 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 217 G C -2.831 172.391 174.900 0.536 0.000 1.360 217 G CA -0.108 45.219 45.100 0.380 0.000 0.783 217 G HN 0.100 nan 8.290 nan 0.000 0.484 218 P HA -0.128 nan 4.420 nan 0.000 0.215 218 P C 1.372 178.911 177.300 0.399 0.000 1.157 218 P CA 1.183 64.575 63.100 0.488 0.000 0.868 218 P CB -0.001 31.902 31.700 0.340 0.000 0.788 219 Y N 0.995 121.477 120.300 0.305 0.000 2.128 219 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 219 Y C 1.946 178.016 175.900 0.283 0.000 1.154 219 Y CA 1.838 60.097 58.100 0.265 0.000 1.149 219 Y CB -0.646 37.983 38.460 0.281 0.000 0.976 219 Y HN -0.090 nan 8.280 nan 0.000 0.505 220 D N -0.307 120.299 120.400 0.344 0.000 2.149 220 D HA -0.138 4.502 4.640 0.000 0.000 0.201 220 D C 1.441 177.903 176.300 0.270 0.000 0.972 220 D CA 1.422 55.605 54.000 0.306 0.000 0.835 220 D CB -0.220 40.912 40.800 0.553 0.000 0.966 220 D HN 0.465 nan 8.370 nan 0.000 0.476 221 D N 0.859 121.489 120.400 0.384 0.000 2.183 221 D HA -0.114 4.527 4.640 0.000 0.000 0.203 221 D C 1.840 178.100 176.300 -0.067 0.000 0.969 221 D CA 0.470 54.637 54.000 0.279 0.000 0.842 221 D CB -0.219 41.015 40.800 0.723 0.000 0.957 221 D HN 0.347 nan 8.370 nan 0.000 0.484 222 E N 1.033 121.243 120.200 0.018 0.000 2.118 222 E HA -0.197 4.153 4.350 0.000 0.000 0.195 222 E C 1.492 178.018 176.600 -0.123 0.000 0.992 222 E CA 0.936 57.315 56.400 -0.034 0.000 0.804 222 E CB 0.166 29.851 29.700 -0.026 0.000 0.741 222 E HN 0.219 nan 8.360 nan 0.000 0.458 223 K N 0.117 120.398 120.400 -0.199 0.000 2.209 223 K HA -0.091 4.229 4.320 0.000 0.000 0.204 223 K C 1.958 178.333 176.600 -0.375 0.000 1.048 223 K CA 0.617 56.764 56.287 -0.233 0.000 0.940 223 K CB 0.054 32.436 32.500 -0.196 0.000 0.729 223 K HN 0.244 nan 8.250 nan 0.000 0.451 224 L N 0.157 121.015 121.223 -0.609 0.000 2.492 224 L HA 0.040 4.380 4.340 0.000 0.000 0.223 224 L C 1.156 177.426 176.870 -1.000 0.000 1.132 224 L CA 0.996 55.230 54.840 -1.011 0.000 0.850 224 L CB -1.078 39.887 42.059 -1.824 0.000 0.966 224 L HN 0.479 nan 8.230 nan 0.000 0.454 225 G N 0.007 108.369 108.800 -0.730 0.000 2.258 225 G HA2 -0.343 3.617 3.960 0.000 0.000 0.274 225 G HA3 -0.343 3.617 3.960 0.000 0.000 0.274 225 G C 0.659 175.094 174.900 -0.776 0.000 1.021 225 G CA 0.443 45.080 45.100 -0.771 0.000 0.798 225 G HN 0.246 nan 8.290 nan 0.000 0.507 226 F N 0.276 119.778 119.950 -0.748 0.000 2.250 226 F HA 0.017 4.545 4.527 0.000 0.000 0.301 226 F C 2.557 177.921 175.800 -0.728 0.000 1.077 226 F CA 1.177 58.697 58.000 -0.800 0.000 1.348 226 F CB -1.004 37.288 39.000 -1.180 0.000 1.040 226 F HN 0.492 nan 8.300 nan 0.000 0.509 227 F N 0.246 119.839 119.950 -0.595 0.000 2.307 227 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 227 F C 1.766 177.527 175.800 -0.065 0.000 1.076 227 F CA 0.933 58.816 58.000 -0.196 0.000 1.383 227 F CB -1.402 37.536 39.000 -0.104 0.000 1.055 227 F HN -0.121 nan 8.300 nan 0.000 0.526 228 K N 0.751 120.765 120.400 -0.644 0.000 2.217 228 K HA 0.027 4.347 4.320 0.000 0.000 0.202 228 K C 1.601 178.078 176.600 -0.204 0.000 1.051 228 K CA 1.439 57.507 56.287 -0.364 0.000 0.952 228 K CB 0.010 32.274 32.500 -0.394 0.000 0.736 228 K HN 0.474 nan 8.250 nan 0.000 0.453 229 V N -4.838 114.920 119.914 -0.260 0.000 3.451 229 V HA 0.484 4.604 4.120 0.000 0.000 0.288 229 V C 0.058 176.082 176.094 -0.117 0.000 1.502 229 V CA -0.230 61.916 62.300 -0.255 0.000 1.026 229 V CB 0.908 32.399 31.823 -0.552 0.000 0.840 229 V HN -0.005 nan 8.190 nan 0.000 0.437 230 A N 1.594 124.407 122.820 -0.011 0.000 3.005 230 A HA 0.715 5.035 4.320 0.000 0.000 0.308 230 A C -2.048 175.735 177.584 0.332 0.000 1.173 230 A CA -0.505 51.632 52.037 0.167 0.000 0.796 230 A CB 0.694 19.792 19.000 0.164 0.000 1.325 230 A HN 0.166 nan 8.150 nan 0.000 0.467 231 P HA -0.039 nan 4.420 nan 0.000 0.229 231 P C -0.137 177.161 177.300 -0.003 0.000 1.160 231 P CA 0.903 64.028 63.100 0.041 0.000 0.777 231 P CB -0.088 31.440 31.700 -0.286 0.000 0.814 232 Y N -0.211 120.288 120.300 0.332 0.000 2.350 232 Y HA 0.294 4.845 4.550 0.000 0.000 0.340 232 Y C 0.408 176.423 175.900 0.192 0.000 1.006 232 Y CA -0.671 57.537 58.100 0.180 0.000 1.166 232 Y CB 0.122 38.704 38.460 0.203 0.000 1.168 232 Y HN -0.084 nan 8.280 nan 0.000 0.502 233 Y N 4.849 125.055 120.300 -0.157 0.000 2.402 233 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 233 Y C -1.282 174.379 175.900 -0.399 0.000 0.960 233 Y CA -2.142 55.672 58.100 -0.477 0.000 1.228 233 Y CB -0.178 37.844 38.460 -0.731 0.000 1.120 233 Y HN 0.556 nan 8.280 nan 0.000 0.491 234 Y N 5.547 125.719 120.300 -0.214 0.000 2.354 234 Y HA 0.458 5.009 4.550 0.000 0.000 0.322 234 Y C -0.545 175.010 175.900 -0.576 0.000 1.253 234 Y CA 0.034 57.759 58.100 -0.625 0.000 1.272 234 Y CB 1.114 38.878 38.460 -1.159 0.000 1.255 234 Y HN 0.528 nan 8.280 nan 0.000 0.500 235 Y N -0.272 119.648 120.300 -0.634 0.000 2.641 235 Y HA 0.636 5.186 4.550 0.000 0.000 0.333 235 Y C -3.451 172.348 175.900 -0.169 0.000 1.174 235 Y CA -3.157 54.704 58.100 -0.399 0.000 1.057 235 Y CB 0.808 39.041 38.460 -0.378 0.000 1.322 235 Y HN 0.243 nan 8.280 nan 0.000 0.457 236 P HA 0.286 nan 4.420 nan 0.000 0.282 236 P C -0.027 177.201 177.300 -0.120 0.000 1.259 236 P CA -0.198 62.943 63.100 0.068 0.000 0.826 236 P CB 1.483 33.228 31.700 0.076 0.000 1.064 237 G N 2.346 110.835 108.800 -0.519 0.000 2.821 237 G HA2 0.030 3.990 3.960 0.000 0.000 0.289 237 G HA3 0.030 3.990 3.960 0.000 0.000 0.289 237 G C 1.126 175.160 174.900 -1.443 0.000 0.771 237 G CA -0.672 43.529 45.100 -1.498 0.000 1.908 237 G HN 0.664 nan 8.290 nan 0.000 0.539 238 W N 1.259 122.014 121.300 -0.908 0.000 2.538 238 W HA -0.059 4.601 4.660 0.000 0.000 0.254 238 W C 1.014 177.111 176.519 -0.703 0.000 1.249 238 W CA 0.175 57.082 57.345 -0.730 0.000 1.253 238 W CB -0.788 28.220 29.460 -0.754 0.000 1.130 238 W HN 0.752 nan 8.180 nan 0.000 0.618 239 W N 1.654 122.526 121.300 -0.714 0.000 2.678 239 W HA 0.267 4.927 4.660 0.000 0.000 0.256 239 W C 0.172 176.488 176.519 -0.338 0.000 1.280 239 W CA 0.582 57.611 57.345 -0.526 0.000 1.345 239 W CB -0.794 28.214 29.460 -0.754 0.000 1.118 239 W HN -0.149 nan 8.180 nan 0.000 0.629 240 E N 0.411 120.347 120.200 -0.441 0.000 3.117 240 E HA 0.194 4.545 4.350 0.000 0.000 0.262 240 E C 1.123 177.596 176.600 -0.211 0.000 1.202 240 E CA -0.163 56.105 56.400 -0.220 0.000 0.853 240 E CB 0.950 30.580 29.700 -0.116 0.000 1.426 240 E HN 0.228 nan 8.360 nan 0.000 0.387 241 G N 0.977 109.699 108.800 -0.130 0.000 2.448 241 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 241 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 241 G C 0.836 175.731 174.900 -0.009 0.000 1.135 241 G CA 0.598 45.663 45.100 -0.059 0.000 0.784 241 G HN 0.419 nan 8.290 nan 0.000 0.543 242 G N 0.439 109.242 108.800 0.004 0.000 4.220 242 G HA2 0.501 4.461 3.960 0.000 0.000 0.256 242 G HA3 0.501 4.461 3.960 0.000 0.000 0.256 242 G C -3.213 171.714 174.900 0.044 0.000 1.520 242 G CA -0.624 44.493 45.100 0.028 0.000 0.608 242 G HN 0.065 nan 8.290 nan 0.000 0.415 243 P HA 0.325 nan 4.420 nan 0.000 0.282 243 P C 0.101 177.437 177.300 0.060 0.000 1.262 243 P CA 0.235 63.384 63.100 0.083 0.000 0.773 243 P CB 1.599 33.379 31.700 0.133 0.000 0.879 244 T N 2.554 117.154 114.554 0.076 0.000 2.856 244 T HA 0.265 4.615 4.350 0.000 0.000 0.292 244 T C 0.172 174.829 174.700 -0.070 0.000 0.980 244 T CA -0.238 61.869 62.100 0.011 0.000 1.091 244 T CB 0.521 69.408 68.868 0.031 0.000 0.936 244 T HN 0.075 nan 8.240 nan 0.000 0.503 245 V N 4.720 124.551 119.914 -0.137 0.000 2.294 245 V HA 0.238 4.359 4.120 0.000 0.000 0.272 245 V C -0.096 175.871 176.094 -0.210 0.000 1.027 245 V CA -0.792 61.392 62.300 -0.193 0.000 0.823 245 V CB -0.052 31.595 31.823 -0.294 0.000 1.030 245 V HN 0.845 nan 8.190 nan 0.000 0.457 246 H N 3.646 122.655 119.070 -0.103 0.000 2.629 246 H HA 0.480 5.037 4.556 0.000 0.000 0.357 246 H C -0.123 175.175 175.328 -0.049 0.000 1.121 246 H CA 0.265 56.305 56.048 -0.013 0.000 1.406 246 H CB 0.658 30.484 29.762 0.108 0.000 1.456 246 H HN 0.471 nan 8.280 nan 0.000 0.579 250 N N 3.161 121.901 118.700 0.066 0.000 2.412 250 N HA -0.029 4.712 4.740 0.000 0.000 0.258 250 N C 0.889 176.453 175.510 0.090 0.000 1.236 250 N CA 0.388 53.444 53.050 0.009 0.000 0.882 250 N CB 1.169 39.609 38.487 -0.078 0.000 1.066 250 N HN 0.913 nan 8.380 nan 0.000 0.465 251 K N 2.423 122.864 120.400 0.068 0.000 2.057 251 K HA -0.151 4.169 4.320 0.000 0.000 0.207 251 K C 1.883 178.570 176.600 0.145 0.000 1.049 251 K CA 1.329 57.682 56.287 0.111 0.000 0.931 251 K CB -0.212 32.315 32.500 0.043 0.000 0.714 251 K HN 0.558 nan 8.250 nan 0.000 0.440 252 S N -0.134 115.615 115.700 0.081 0.000 2.370 252 S HA -0.165 4.305 4.470 0.000 0.000 0.226 252 S C 1.943 176.606 174.600 0.106 0.000 1.033 252 S CA 1.375 59.620 58.200 0.075 0.000 1.011 252 S CB -0.357 62.864 63.200 0.035 0.000 0.852 252 S HN 0.481 nan 8.310 nan 0.000 0.457 253 A N 0.031 122.900 122.820 0.082 0.000 1.877 253 A HA -0.061 4.259 4.320 0.000 0.000 0.216 253 A C 2.046 179.826 177.584 0.326 0.000 1.186 253 A CA 1.733 53.831 52.037 0.101 0.000 0.620 253 A CB -1.251 17.582 19.000 -0.278 0.000 0.822 253 A HN 0.760 nan 8.150 nan 0.000 0.443 254 Y N 0.809 121.230 120.300 0.201 0.000 2.145 254 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 254 Y C 2.216 178.236 175.900 0.201 0.000 1.145 254 Y CA 2.266 60.531 58.100 0.276 0.000 1.148 254 Y CB -0.298 38.301 38.460 0.232 0.000 0.981 254 Y HN 0.459 nan 8.280 nan 0.000 0.507 255 E N -0.714 119.602 120.200 0.194 0.000 2.265 255 E HA -0.136 4.214 4.350 0.000 0.000 0.196 255 E C 2.190 178.789 176.600 -0.002 0.000 0.996 255 E CA 0.756 57.191 56.400 0.060 0.000 0.832 255 E CB -0.364 29.410 29.700 0.123 0.000 0.756 255 E HN 0.648 nan 8.360 nan 0.000 0.491 256 G N 0.686 109.517 108.800 0.051 0.000 2.572 256 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 256 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 256 G C 0.697 175.593 174.900 -0.007 0.000 1.133 256 G CA -0.191 44.932 45.100 0.039 0.000 0.791 256 G HN 0.019 nan 8.290 nan 0.000 0.538 257 L N 2.033 123.236 121.223 -0.033 0.000 2.461 257 L HA 0.197 4.537 4.340 0.000 0.000 0.272 257 L C 1.369 178.132 176.870 -0.179 0.000 1.197 257 L CA -0.493 54.270 54.840 -0.129 0.000 0.836 257 L CB 0.505 42.468 42.059 -0.159 0.000 1.105 257 L HN 0.146 nan 8.230 nan 0.000 0.477 258 T N -0.608 113.806 114.554 -0.234 0.000 2.903 258 T HA 0.066 4.416 4.350 0.000 0.000 0.314 258 T C -1.812 172.790 174.700 -0.164 0.000 1.078 258 T CA -1.323 60.644 62.100 -0.221 0.000 1.114 258 T CB 0.716 69.387 68.868 -0.327 0.000 0.987 258 T HN 0.400 nan 8.240 nan 0.000 0.548 259 P HA -0.112 nan 4.420 nan 0.000 0.216 259 P C 1.717 178.988 177.300 -0.048 0.000 1.150 259 P CA 1.197 64.249 63.100 -0.080 0.000 0.843 259 P CB -0.233 31.433 31.700 -0.058 0.000 0.787 260 T N -1.626 112.895 114.554 -0.055 0.000 2.684 260 T HA -0.198 4.152 4.350 0.000 0.000 0.267 260 T C 1.510 176.293 174.700 0.140 0.000 1.036 260 T CA 1.392 63.497 62.100 0.007 0.000 1.148 260 T CB -0.918 67.922 68.868 -0.046 0.000 0.863 260 T HN 0.032 nan 8.240 nan 0.000 0.436 261 Y N 1.757 121.975 120.300 -0.138 0.000 2.314 261 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 261 Y C 2.602 178.456 175.900 -0.077 0.000 1.129 261 Y CA 0.026 58.047 58.100 -0.131 0.000 1.201 261 Y CB -0.772 37.455 38.460 -0.388 0.000 0.999 261 Y HN 0.368 nan 8.280 nan 0.000 0.541 262 Q N -1.135 118.665 119.800 -0.000 0.000 2.050 262 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 262 Q C 2.583 178.590 176.000 0.011 0.000 0.980 262 Q CA 1.891 57.643 55.803 -0.084 0.000 0.840 262 Q CB -0.350 28.242 28.738 -0.244 0.000 0.898 262 Q HN 0.288 nan 8.270 nan 0.000 0.424 263 S N 0.590 116.297 115.700 0.012 0.000 2.356 263 S HA -0.149 4.321 4.470 0.000 0.000 0.223 263 S C 1.878 176.471 174.600 -0.012 0.000 1.032 263 S CA 0.988 59.191 58.200 0.004 0.000 1.005 263 S CB -0.229 62.979 63.200 0.013 0.000 0.867 263 S HN 0.330 nan 8.310 nan 0.000 0.449 264 L N 1.481 122.713 121.223 0.016 0.000 2.042 264 L HA 0.024 4.365 4.340 0.000 0.000 0.210 264 L C 2.150 178.973 176.870 -0.078 0.000 1.076 264 L CA 1.736 56.565 54.840 -0.018 0.000 0.749 264 L CB -0.955 41.107 42.059 0.005 0.000 0.893 264 L HN 0.433 nan 8.230 nan 0.000 0.432 265 L N -0.141 121.045 121.223 -0.062 0.000 2.012 265 L HA -0.218 4.122 4.340 0.000 0.000 0.210 265 L C 2.717 179.464 176.870 -0.204 0.000 1.073 265 L CA 1.839 56.590 54.840 -0.147 0.000 0.748 265 L CB -0.679 41.331 42.059 -0.081 0.000 0.891 265 L HN 0.285 nan 8.230 nan 0.000 0.431 266 R N -1.460 118.883 120.500 -0.261 0.000 2.081 266 R HA -0.134 4.206 4.340 0.000 0.000 0.235 266 R C 2.088 178.317 176.300 -0.119 0.000 1.131 266 R CA 1.855 57.718 56.100 -0.395 0.000 0.960 266 R CB -0.933 29.102 30.300 -0.440 0.000 0.856 266 R HN 0.409 nan 8.270 nan 0.000 0.436 267 T N 1.056 115.574 114.554 -0.060 0.000 2.684 267 T HA -0.181 4.169 4.350 0.000 0.000 0.267 267 T C 1.965 176.663 174.700 -0.002 0.000 1.036 267 T CA 1.624 63.722 62.100 -0.003 0.000 1.148 267 T CB -0.280 68.572 68.868 -0.027 0.000 0.863 267 T HN 0.411 nan 8.240 nan 0.000 0.436 268 A N 0.494 123.278 122.820 -0.060 0.000 1.902 268 A HA -0.117 4.203 4.320 0.000 0.000 0.217 268 A C 2.729 180.306 177.584 -0.011 0.000 1.181 268 A CA 1.532 53.522 52.037 -0.079 0.000 0.623 268 A CB -1.316 17.576 19.000 -0.179 0.000 0.818 268 A HN 0.638 nan 8.150 nan 0.000 0.443 269 C N -1.633 117.677 119.300 0.016 0.000 2.413 269 C HA -0.133 4.327 4.460 0.000 0.000 0.276 269 C C 2.570 177.745 174.990 0.308 0.000 1.248 269 C CA 1.229 60.368 59.018 0.201 0.000 1.742 269 C CB -1.702 26.222 27.740 0.307 0.000 2.017 269 C HN 0.792 nan 8.230 nan 0.000 0.481 270 H N 0.261 119.408 119.070 0.129 0.000 2.353 270 H HA -0.117 4.439 4.556 0.000 0.000 0.300 270 H C 2.277 177.630 175.328 0.042 0.000 1.090 270 H CA 1.311 57.422 56.048 0.106 0.000 1.327 270 H CB 0.041 29.790 29.762 -0.021 0.000 1.383 270 H HN 0.459 nan 8.280 nan 0.000 0.508 271 A N 0.722 123.615 122.820 0.121 0.000 1.898 271 A HA -0.060 4.261 4.320 0.000 0.000 0.216 271 A C 2.524 180.157 177.584 0.081 0.000 1.181 271 A CA 1.264 53.318 52.037 0.028 0.000 0.620 271 A CB -0.961 18.024 19.000 -0.026 0.000 0.819 271 A HN 0.570 nan 8.150 nan 0.000 0.442 272 A N 0.055 122.950 122.820 0.126 0.000 1.933 272 A HA -0.183 4.137 4.320 0.000 0.000 0.218 272 A C 1.812 179.519 177.584 0.205 0.000 1.175 272 A CA 2.150 54.283 52.037 0.160 0.000 0.628 272 A CB -0.702 18.438 19.000 0.234 0.000 0.814 272 A HN 0.562 nan 8.150 nan 0.000 0.444 273 D N -0.094 120.465 120.400 0.266 0.000 2.104 273 D HA -0.082 4.559 4.640 0.000 0.000 0.194 273 D C 2.016 178.441 176.300 0.209 0.000 0.994 273 D CA 1.864 56.020 54.000 0.259 0.000 0.830 273 D CB -0.219 40.789 40.800 0.346 0.000 0.959 273 D HN 0.333 nan 8.370 nan 0.000 0.452 274 A N 0.297 123.227 122.820 0.183 0.000 1.902 274 A HA -0.165 4.156 4.320 0.000 0.000 0.217 274 A C 1.562 179.207 177.584 0.101 0.000 1.181 274 A CA 0.848 52.962 52.037 0.128 0.000 0.623 274 A CB -0.841 18.199 19.000 0.066 0.000 0.818 274 A HN 0.435 nan 8.150 nan 0.000 0.443 278 Q N 0.029 119.908 119.800 0.133 0.000 2.170 278 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 278 Q C 1.878 177.954 176.000 0.127 0.000 0.976 278 Q CA 2.008 57.881 55.803 0.117 0.000 0.858 278 Q CB -0.066 28.713 28.738 0.068 0.000 0.907 278 Q HN 0.489 nan 8.270 nan 0.000 0.433 279 L N -0.700 120.564 121.223 0.069 0.000 2.027 279 L HA -0.156 4.184 4.340 0.000 0.000 0.206 279 L C 1.768 178.637 176.870 -0.003 0.000 1.074 279 L CA 1.798 56.640 54.840 0.004 0.000 0.745 279 L CB -0.615 41.372 42.059 -0.121 0.000 0.898 279 L HN 0.138 nan 8.230 nan 0.000 0.433 280 Y N 0.417 120.737 120.300 0.033 0.000 2.181 280 Y HA -0.236 4.315 4.550 0.000 0.000 0.288 280 Y C 2.489 178.418 175.900 0.049 0.000 1.146 280 Y CA 1.755 59.869 58.100 0.023 0.000 1.164 280 Y CB -0.653 37.836 38.460 0.048 0.000 0.982 280 Y HN 0.296 nan 8.280 nan 0.000 0.515 281 D N -1.221 119.328 120.400 0.249 0.000 2.178 281 D HA -0.239 4.401 4.640 0.000 0.000 0.201 281 D C 2.025 178.434 176.300 0.181 0.000 0.980 281 D CA 0.977 55.086 54.000 0.183 0.000 0.842 281 D CB -0.603 40.298 40.800 0.168 0.000 0.948 281 D HN 0.514 nan 8.370 nan 0.000 0.472 282 W N 1.327 122.640 121.300 0.022 0.000 2.443 282 W HA -0.088 4.572 4.660 0.000 0.000 0.296 282 W C 1.410 177.924 176.519 -0.008 0.000 1.202 282 W CA 0.587 57.929 57.345 -0.004 0.000 1.312 282 W CB 0.214 29.655 29.460 -0.032 0.000 1.120 282 W HN -0.157 nan 8.180 nan 0.000 0.536 283 K N 0.347 120.686 120.400 -0.102 0.000 2.211 283 K HA -0.057 4.263 4.320 0.000 0.000 0.201 283 K C 1.480 178.054 176.600 -0.042 0.000 1.052 283 K CA 0.610 56.776 56.287 -0.201 0.000 0.973 283 K CB -0.787 31.470 32.500 -0.405 0.000 0.766 283 K HN 0.106 nan 8.250 nan 0.000 0.466 284 N N 1.078 119.816 118.700 0.064 0.000 2.104 284 N HA -0.093 4.647 4.740 0.000 0.000 0.190 284 N C -1.202 174.329 175.510 0.035 0.000 1.024 284 N CA 1.167 54.300 53.050 0.137 0.000 0.853 284 N CB -1.249 37.333 38.487 0.159 0.000 1.008 284 N HN 0.092 nan 8.380 nan 0.000 0.424 285 P HA -0.036 nan 4.420 nan 0.000 0.216 285 P C 1.315 178.556 177.300 -0.099 0.000 1.150 285 P CA 1.426 64.469 63.100 -0.095 0.000 0.837 285 P CB -0.076 31.532 31.700 -0.154 0.000 0.786 286 T N -0.653 113.818 114.554 -0.140 0.000 2.777 286 T HA -0.100 4.250 4.350 0.000 0.000 0.266 286 T C 1.913 176.604 174.700 -0.014 0.000 1.040 286 T CA 1.586 63.624 62.100 -0.103 0.000 1.141 286 T CB -0.940 67.843 68.868 -0.141 0.000 0.868 286 T HN 0.035 nan 8.240 nan 0.000 0.444 287 A N 1.111 123.966 122.820 0.058 0.000 1.902 287 A HA -0.043 4.277 4.320 0.000 0.000 0.217 287 A C 2.252 179.887 177.584 0.085 0.000 1.181 287 A CA 1.248 53.350 52.037 0.110 0.000 0.623 287 A CB -0.766 18.375 19.000 0.234 0.000 0.818 287 A HN 0.421 nan 8.150 nan 0.000 0.443 288 I N -0.183 120.434 120.570 0.078 0.000 2.286 288 I HA -0.206 3.964 4.170 0.000 0.000 0.248 288 I C 2.200 178.325 176.117 0.015 0.000 1.115 288 I CA 1.664 63.005 61.300 0.069 0.000 1.392 288 I CB -0.239 37.771 38.000 0.016 0.000 1.065 288 I HN 0.252 nan 8.210 nan 0.000 0.418 289 K N -0.501 119.889 120.400 -0.018 0.000 2.057 289 K HA -0.181 4.139 4.320 0.000 0.000 0.207 289 K C 2.374 178.947 176.600 -0.045 0.000 1.049 289 K CA 1.683 57.948 56.287 -0.038 0.000 0.931 289 K CB -0.441 32.029 32.500 -0.050 0.000 0.714 289 K HN 0.334 nan 8.250 nan 0.000 0.440 290 S N 1.163 116.836 115.700 -0.045 0.000 2.368 290 S HA -0.092 4.378 4.470 0.000 0.000 0.225 290 S C 1.977 176.493 174.600 -0.140 0.000 1.030 290 S CA 0.912 59.067 58.200 -0.076 0.000 0.999 290 S CB -0.204 62.961 63.200 -0.058 0.000 0.844 290 S HN 0.194 nan 8.310 nan 0.000 0.459 291 L N 0.908 122.061 121.223 -0.117 0.000 2.046 291 L HA -0.079 4.261 4.340 0.000 0.000 0.208 291 L C 2.512 179.290 176.870 -0.153 0.000 1.077 291 L CA 1.109 55.835 54.840 -0.191 0.000 0.747 291 L CB -0.552 41.530 42.059 0.039 0.000 0.896 291 L HN 0.240 nan 8.230 nan 0.000 0.432 292 V N -0.099 119.780 119.914 -0.058 0.000 2.358 292 V HA -0.270 3.851 4.120 0.000 0.000 0.246 292 V C 2.728 178.783 176.094 -0.066 0.000 1.047 292 V CA 1.686 63.962 62.300 -0.041 0.000 1.035 292 V CB -0.850 30.959 31.823 -0.023 0.000 0.658 292 V HN 0.488 nan 8.190 nan 0.000 0.452 293 A N -0.743 122.030 122.820 -0.079 0.000 1.986 293 A HA -0.288 4.032 4.320 0.000 0.000 0.220 293 A C 2.035 179.563 177.584 -0.093 0.000 1.171 293 A CA 1.814 53.806 52.037 -0.074 0.000 0.640 293 A CB -0.444 18.516 19.000 -0.068 0.000 0.811 293 A HN 0.674 nan 8.150 nan 0.000 0.451 294 Q N -1.790 117.906 119.800 -0.174 0.000 2.365 294 Q HA 0.308 4.648 4.340 0.000 0.000 0.203 294 Q C 0.983 176.917 176.000 -0.110 0.000 0.929 294 Q CA 0.324 56.004 55.803 -0.205 0.000 0.948 294 Q CB 0.209 28.639 28.738 -0.513 0.000 1.043 294 Q HN 0.870 nan 8.270 nan 0.000 0.505 295 G N 0.564 109.325 108.800 -0.065 0.000 2.176 295 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 295 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 295 G C 0.257 175.176 174.900 0.031 0.000 0.986 295 G CA -0.056 45.047 45.100 0.005 0.000 0.643 295 G HN 0.291 nan 8.290 nan 0.000 0.522 296 T N 1.079 115.648 114.554 0.024 0.000 2.928 296 T HA 0.387 4.737 4.350 0.000 0.000 0.305 296 T C 0.346 175.086 174.700 0.068 0.000 1.035 296 T CA 0.681 62.857 62.100 0.126 0.000 1.145 296 T CB 1.168 70.153 68.868 0.195 0.000 0.963 296 T HN 0.251 nan 8.240 nan 0.000 0.545 297 Q N 2.890 122.715 119.800 0.042 0.000 2.465 297 Q HA 0.404 4.744 4.340 0.000 0.000 0.237 297 Q C -0.499 175.526 176.000 0.042 0.000 1.051 297 Q CA -0.099 55.718 55.803 0.024 0.000 0.874 297 Q CB 0.333 29.051 28.738 -0.033 0.000 1.207 297 Q HN 0.576 nan 8.270 nan 0.000 0.508 298 L N 3.372 124.610 121.223 0.025 0.000 2.410 298 L HA 0.322 4.663 4.340 0.000 0.000 0.273 298 L C 0.174 177.000 176.870 -0.075 0.000 1.152 298 L CA 0.127 54.966 54.840 -0.003 0.000 0.855 298 L CB 0.360 42.423 42.059 0.007 0.000 1.129 298 L HN 0.324 nan 8.230 nan 0.000 0.463 299 R N 4.058 124.365 120.500 -0.321 0.000 2.533 299 R HA 0.413 4.753 4.340 0.000 0.000 0.288 299 R C -2.684 173.032 176.300 -0.974 0.000 1.039 299 R CA -1.999 53.719 56.100 -0.637 0.000 0.909 299 R CB 2.028 31.658 30.300 -1.118 0.000 1.195 299 R HN 0.259 nan 8.270 nan 0.000 0.438 300 P HA 0.166 nan 4.420 nan 0.000 0.275 300 P C -0.375 176.677 177.300 -0.413 0.000 1.228 300 P CA -0.382 62.050 63.100 -1.114 0.000 0.786 300 P CB 0.399 31.711 31.700 -0.647 0.000 0.927 301 F N 0.963 120.819 119.950 -0.156 0.000 2.578 301 F HA 0.015 4.542 4.527 0.000 0.000 0.376 301 F C 1.872 177.632 175.800 -0.067 0.000 1.085 301 F CA 0.471 58.459 58.000 -0.021 0.000 1.260 301 F CB -0.401 38.625 39.000 0.044 0.000 1.095 301 F HN 0.271 nan 8.300 nan 0.000 0.573 302 S N 4.073 119.862 115.700 0.149 0.000 2.576 302 S HA 0.147 4.617 4.470 0.000 0.000 0.272 302 S C -1.786 172.833 174.600 0.032 0.000 1.352 302 S CA -1.022 57.208 58.200 0.050 0.000 1.021 302 S CB 0.868 64.085 63.200 0.028 0.000 0.887 302 S HN 0.399 nan 8.310 nan 0.000 0.542 303 P HA -0.151 nan 4.420 nan 0.000 0.216 303 P C 1.508 178.780 177.300 -0.046 0.000 1.153 303 P CA 1.498 64.579 63.100 -0.030 0.000 0.858 303 P CB -0.008 31.669 31.700 -0.039 0.000 0.789 304 E N -0.272 119.906 120.200 -0.037 0.000 2.058 304 E HA -0.189 4.161 4.350 0.000 0.000 0.194 304 E C 1.923 178.487 176.600 -0.061 0.000 0.997 304 E CA 1.166 57.538 56.400 -0.046 0.000 0.801 304 E CB -0.510 29.170 29.700 -0.034 0.000 0.746 304 E HN 0.155 nan 8.360 nan 0.000 0.450 305 I N 0.799 121.341 120.570 -0.047 0.000 2.202 305 I HA -0.286 3.884 4.170 0.000 0.000 0.242 305 I C 2.499 178.526 176.117 -0.150 0.000 1.091 305 I CA 0.850 62.100 61.300 -0.083 0.000 1.368 305 I CB -0.188 37.784 38.000 -0.046 0.000 1.058 305 I HN 0.203 nan 8.210 nan 0.000 0.410 306 L N -0.070 121.092 121.223 -0.101 0.000 2.046 306 L HA -0.252 4.088 4.340 0.000 0.000 0.208 306 L C 2.652 179.408 176.870 -0.191 0.000 1.077 306 L CA 1.262 56.023 54.840 -0.132 0.000 0.747 306 L CB -0.538 41.517 42.059 -0.006 0.000 0.896 306 L HN 0.273 nan 8.230 nan 0.000 0.432 307 Q N 0.060 119.767 119.800 -0.155 0.000 2.084 307 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 307 Q C 2.218 178.142 176.000 -0.126 0.000 0.978 307 Q CA 1.958 57.674 55.803 -0.144 0.000 0.844 307 Q CB -0.233 28.439 28.738 -0.110 0.000 0.898 307 Q HN 0.445 nan 8.270 nan 0.000 0.426 308 A N -0.699 122.037 122.820 -0.140 0.000 1.902 308 A HA -0.212 4.109 4.320 0.000 0.000 0.217 308 A C 2.416 179.875 177.584 -0.209 0.000 1.181 308 A CA 1.567 53.518 52.037 -0.143 0.000 0.623 308 A CB -1.141 17.788 19.000 -0.118 0.000 0.818 308 A HN 0.591 nan 8.150 nan 0.000 0.443 309 C N -2.032 117.080 119.300 -0.313 0.000 2.429 309 C HA -0.073 4.387 4.460 0.000 0.000 0.277 309 C C 2.417 177.158 174.990 -0.414 0.000 1.262 309 C CA 0.941 59.666 59.018 -0.489 0.000 1.733 309 C CB -1.660 25.428 27.740 -1.086 0.000 2.010 309 C HN 0.685 nan 8.230 nan 0.000 0.483 310 F N 2.014 121.506 119.950 -0.765 0.000 2.102 310 F HA -0.141 4.386 4.527 0.000 0.000 0.298 310 F C 2.322 177.815 175.800 -0.511 0.000 1.105 310 F CA 1.998 59.329 58.000 -1.115 0.000 1.239 310 F CB -0.534 37.761 39.000 -1.174 0.000 0.991 310 F HN 0.304 nan 8.300 nan 0.000 0.474 311 E N 0.283 120.278 120.200 -0.343 0.000 2.051 311 E HA -0.213 4.137 4.350 0.000 0.000 0.192 311 E C 2.396 178.828 176.600 -0.280 0.000 0.991 311 E CA 1.137 57.359 56.400 -0.297 0.000 0.799 311 E CB -0.512 29.102 29.700 -0.143 0.000 0.748 311 E HN 0.498 nan 8.360 nan 0.000 0.449 312 A N 1.548 124.227 122.820 -0.234 0.000 1.908 312 A HA -0.185 4.135 4.320 0.000 0.000 0.218 312 A C 2.412 179.859 177.584 -0.228 0.000 1.181 312 A CA 1.885 53.810 52.037 -0.186 0.000 0.627 312 A CB -0.785 18.131 19.000 -0.140 0.000 0.818 312 A HN 0.307 nan 8.150 nan 0.000 0.445 313 A N 0.255 122.910 122.820 -0.275 0.000 1.877 313 A HA -0.217 4.103 4.320 0.000 0.000 0.216 313 A C 1.922 179.149 177.584 -0.594 0.000 1.186 313 A CA 1.846 53.648 52.037 -0.392 0.000 0.620 313 A CB -0.662 18.276 19.000 -0.103 0.000 0.822 313 A HN 0.562 nan 8.150 nan 0.000 0.443 314 N N 0.082 118.537 118.700 -0.409 0.000 2.166 314 N HA -0.135 4.605 4.740 0.000 0.000 0.186 314 N C 1.605 177.052 175.510 -0.106 0.000 1.019 314 N CA 1.502 54.439 53.050 -0.188 0.000 0.856 314 N CB -0.446 37.859 38.487 -0.302 0.000 0.993 314 N HN 0.680 nan 8.380 nan 0.000 0.426 315 E N 0.416 120.522 120.200 -0.156 0.000 2.058 315 E HA -0.109 4.241 4.350 0.000 0.000 0.194 315 E C 1.966 178.519 176.600 -0.079 0.000 0.997 315 E CA 0.954 57.298 56.400 -0.093 0.000 0.801 315 E CB -0.020 29.622 29.700 -0.097 0.000 0.746 315 E HN 0.075 nan 8.360 nan 0.000 0.450 316 V N 0.815 120.636 119.914 -0.155 0.000 2.343 316 V HA -0.263 3.857 4.120 0.000 0.000 0.247 316 V C 2.012 178.084 176.094 -0.037 0.000 1.051 316 V CA 1.723 63.940 62.300 -0.138 0.000 1.036 316 V CB -0.646 31.059 31.823 -0.198 0.000 0.654 316 V HN 0.244 nan 8.190 nan 0.000 0.451 317 Y N 0.748 121.086 120.300 0.063 0.000 2.224 317 Y HA -0.103 4.447 4.550 0.000 0.000 0.289 317 Y C 2.550 178.535 175.900 0.141 0.000 1.146 317 Y CA 0.640 58.812 58.100 0.120 0.000 1.182 317 Y CB -1.443 37.166 38.460 0.247 0.000 0.983 317 Y HN 0.195 nan 8.280 nan 0.000 0.524 318 A N 0.207 123.176 122.820 0.248 0.000 1.883 318 A HA -0.178 4.142 4.320 0.000 0.000 0.217 318 A C 1.373 179.020 177.584 0.105 0.000 1.186 318 A CA 1.002 53.139 52.037 0.167 0.000 0.624 318 A CB -0.769 18.289 19.000 0.097 0.000 0.822 318 A HN 0.466 nan 8.150 nan 0.000 0.444 322 A N 1.280 124.169 122.820 0.115 0.000 2.066 322 A HA -0.048 4.272 4.320 0.000 0.000 0.218 322 A C 2.069 179.692 177.584 0.065 0.000 1.157 322 A CA 1.839 53.925 52.037 0.083 0.000 0.670 322 A CB -0.201 18.836 19.000 0.060 0.000 0.804 322 A HN 0.242 nan 8.150 nan 0.000 0.453 323 S N -1.774 113.957 115.700 0.052 0.000 2.526 323 S HA 0.149 4.619 4.470 0.000 0.000 0.220 323 S C 0.297 174.931 174.600 0.057 0.000 1.017 323 S CA 0.055 58.278 58.200 0.038 0.000 0.930 323 S CB 0.004 63.207 63.200 0.005 0.000 0.856 323 S HN 0.349 nan 8.310 nan 0.000 0.497 324 N N 1.666 120.419 118.700 0.089 0.000 2.648 324 N HA 0.436 5.176 4.740 0.000 0.000 0.261 324 N C -2.737 172.890 175.510 0.196 0.000 1.138 324 N CA -1.930 51.199 53.050 0.132 0.000 0.804 324 N CB 1.828 40.382 38.487 0.111 0.000 1.237 324 N HN -0.118 nan 8.380 nan 0.000 0.532 325 P HA -0.075 nan 4.420 nan 0.000 0.216 325 P C 1.026 178.429 177.300 0.172 0.000 1.150 325 P CA 1.266 64.459 63.100 0.155 0.000 0.837 325 P CB 0.377 32.148 31.700 0.119 0.000 0.786 326 A N -1.253 121.675 122.820 0.181 0.000 1.902 326 A HA -0.209 4.111 4.320 0.000 0.000 0.217 326 A C 2.124 179.776 177.584 0.113 0.000 1.181 326 A CA 1.412 53.544 52.037 0.157 0.000 0.623 326 A CB -1.786 17.338 19.000 0.206 0.000 0.818 326 A HN 0.161 nan 8.150 nan 0.000 0.443 327 F N 0.618 120.580 119.950 0.020 0.000 2.102 327 F HA -0.133 4.394 4.527 0.000 0.000 0.298 327 F C 2.235 178.107 175.800 0.119 0.000 1.105 327 F CA 2.256 60.276 58.000 0.035 0.000 1.239 327 F CB -0.186 38.855 39.000 0.069 0.000 0.991 327 F HN 0.204 nan 8.300 nan 0.000 0.474 328 K N 0.646 121.284 120.400 0.398 0.000 2.063 328 K HA -0.285 4.036 4.320 0.000 0.000 0.208 328 K C 2.354 179.042 176.600 0.146 0.000 1.048 328 K CA 1.896 58.362 56.287 0.298 0.000 0.928 328 K CB -0.311 32.344 32.500 0.259 0.000 0.713 328 K HN 0.277 nan 8.250 nan 0.000 0.442 329 K N 0.624 121.095 120.400 0.119 0.000 2.032 329 K HA -0.142 4.178 4.320 0.000 0.000 0.209 329 K C 2.068 178.717 176.600 0.081 0.000 1.048 329 K CA 1.794 58.137 56.287 0.094 0.000 0.927 329 K CB -0.102 32.459 32.500 0.102 0.000 0.712 329 K HN 0.186 nan 8.250 nan 0.000 0.441 330 I N -0.315 120.286 120.570 0.051 0.000 2.286 330 I HA -0.248 3.922 4.170 0.000 0.000 0.245 330 I C 2.356 178.469 176.117 -0.007 0.000 1.104 330 I CA 0.948 62.295 61.300 0.077 0.000 1.397 330 I CB -0.376 37.655 38.000 0.051 0.000 1.072 330 I HN 0.478 nan 8.210 nan 0.000 0.417 331 W N 2.470 123.532 121.300 -0.396 0.000 2.388 331 W HA -0.213 4.447 4.660 0.000 0.000 0.294 331 W C 1.818 178.184 176.519 -0.256 0.000 1.212 331 W CA 1.091 58.148 57.345 -0.479 0.000 1.271 331 W CB 0.011 29.038 29.460 -0.721 0.000 1.126 331 W HN 0.171 nan 8.180 nan 0.000 0.535 332 D N -0.214 120.085 120.400 -0.168 0.000 2.144 332 D HA -0.184 4.456 4.640 0.000 0.000 0.199 332 D C 2.290 178.487 176.300 -0.171 0.000 0.984 332 D CA 1.655 55.527 54.000 -0.213 0.000 0.834 332 D CB -0.647 40.120 40.800 -0.054 0.000 0.955 332 D HN 0.047 nan 8.370 nan 0.000 0.465 333 S N -0.246 115.425 115.700 -0.047 0.000 2.356 333 S HA -0.099 4.371 4.470 0.000 0.000 0.223 333 S C 2.106 176.681 174.600 -0.042 0.000 1.032 333 S CA 0.664 58.923 58.200 0.099 0.000 1.005 333 S CB -0.254 63.154 63.200 0.347 0.000 0.867 333 S HN 0.172 nan 8.310 nan 0.000 0.449 334 I N 1.258 121.596 120.570 -0.386 0.000 2.163 334 I HA -0.211 3.959 4.170 0.000 0.000 0.243 334 I C 2.620 178.420 176.117 -0.528 0.000 1.085 334 I CA 1.416 62.264 61.300 -0.754 0.000 1.347 334 I CB -0.339 37.182 38.000 -0.798 0.000 1.044 334 I HN 0.282 nan 8.210 nan 0.000 0.408 335 K N 0.813 120.785 120.400 -0.713 0.000 2.103 335 K HA -0.172 4.148 4.320 0.000 0.000 0.207 335 K C 2.261 178.695 176.600 -0.276 0.000 1.048 335 K CA 1.468 57.379 56.287 -0.626 0.000 0.930 335 K CB -0.281 31.718 32.500 -0.834 0.000 0.716 335 K HN 0.340 nan 8.250 nan 0.000 0.444 336 A N 1.088 123.808 122.820 -0.166 0.000 1.908 336 A HA -0.199 4.121 4.320 0.000 0.000 0.218 336 A C 1.973 179.601 177.584 0.073 0.000 1.181 336 A CA 1.381 53.406 52.037 -0.021 0.000 0.627 336 A CB -0.615 18.408 19.000 0.039 0.000 0.818 336 A HN 0.355 nan 8.150 nan 0.000 0.445 337 F N 0.221 120.138 119.950 -0.055 0.000 2.234 337 F HA 0.029 4.556 4.527 0.000 0.000 0.296 337 F C 2.233 178.033 175.800 -0.001 0.000 1.089 337 F CA 1.222 59.227 58.000 0.007 0.000 1.343 337 F CB -0.358 38.684 39.000 0.070 0.000 1.040 337 F HN 0.204 nan 8.300 nan 0.000 0.498 338 R N 0.322 120.719 120.500 -0.172 0.000 2.096 338 R HA -0.209 4.131 4.340 0.000 0.000 0.240 338 R C 2.434 178.701 176.300 -0.054 0.000 1.139 338 R CA 2.277 58.288 56.100 -0.148 0.000 0.952 338 R CB -0.537 29.718 30.300 -0.076 0.000 0.854 338 R HN 0.464 nan 8.270 nan 0.000 0.436 339 S N -0.018 115.653 115.700 -0.049 0.000 2.383 339 S HA -0.114 4.357 4.470 0.000 0.000 0.227 339 S C 1.740 176.320 174.600 -0.033 0.000 1.026 339 S CA 1.064 59.265 58.200 0.002 0.000 0.981 339 S CB -0.235 62.961 63.200 -0.006 0.000 0.818 339 S HN 0.443 nan 8.310 nan 0.000 0.472 340 E N 0.688 120.830 120.200 -0.097 0.000 2.051 340 E HA -0.213 4.137 4.350 0.000 0.000 0.192 340 E C 2.081 178.580 176.600 -0.169 0.000 0.991 340 E CA 1.463 57.811 56.400 -0.087 0.000 0.799 340 E CB -0.324 29.361 29.700 -0.025 0.000 0.748 340 E HN 0.771 nan 8.360 nan 0.000 0.449 341 H N -0.181 118.523 119.070 -0.611 0.000 2.290 341 H HA -0.179 4.377 4.556 0.000 0.000 0.298 341 H C 1.515 176.622 175.328 -0.369 0.000 1.087 341 H CA 1.815 57.470 56.048 -0.656 0.000 1.291 341 H CB -0.238 28.849 29.762 -1.125 0.000 1.369 341 H HN 0.142 nan 8.280 nan 0.000 0.492 342 Y N -0.096 120.084 120.300 -0.201 0.000 2.571 342 Y HA -0.047 4.504 4.550 0.000 0.000 0.294 342 Y C 2.596 178.401 175.900 -0.157 0.000 1.141 342 Y CA 1.208 59.192 58.100 -0.194 0.000 1.308 342 Y CB -0.294 38.117 38.460 -0.081 0.000 1.002 342 Y HN 0.286 nan 8.280 nan 0.000 0.551 343 T N -0.571 113.990 114.554 0.011 0.000 2.732 343 T HA -0.207 4.143 4.350 0.000 0.000 0.261 343 T C 1.786 176.523 174.700 0.060 0.000 1.040 343 T CA 1.379 63.497 62.100 0.029 0.000 1.145 343 T CB -0.536 68.359 68.868 0.046 0.000 0.866 343 T HN 0.668 nan 8.240 nan 0.000 0.427 344 W N 2.048 123.263 121.300 -0.141 0.000 2.381 344 W HA -0.045 4.616 4.660 0.000 0.000 0.301 344 W C 2.324 178.764 176.519 -0.132 0.000 1.205 344 W CA 0.846 58.121 57.345 -0.117 0.000 1.285 344 W CB -0.270 29.129 29.460 -0.103 0.000 1.133 344 W HN 0.271 nan 8.180 nan 0.000 0.521 345 A N 1.500 124.025 122.820 -0.491 0.000 2.070 345 A HA -0.292 4.028 4.320 0.000 0.000 0.220 345 A C 1.927 179.308 177.584 -0.339 0.000 1.159 345 A CA 1.840 53.521 52.037 -0.594 0.000 0.656 345 A CB -0.962 17.695 19.000 -0.572 0.000 0.800 345 A HN 0.712 nan 8.150 nan 0.000 0.453 346 Q N -0.720 118.940 119.800 -0.234 0.000 2.444 346 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 346 Q C 1.263 177.206 176.000 -0.095 0.000 0.948 346 Q CA 0.482 56.180 55.803 -0.175 0.000 0.946 346 Q CB -0.305 28.271 28.738 -0.270 0.000 1.027 346 Q HN 0.687 nan 8.270 nan 0.000 0.513 347 I N 0.811 121.251 120.570 -0.218 0.000 4.229 347 I HA 0.036 4.206 4.170 0.000 0.000 0.228 347 I C 2.228 178.229 176.117 -0.193 0.000 0.998 347 I CA 0.569 61.772 61.300 -0.162 0.000 1.530 347 I CB -0.478 37.463 38.000 -0.098 0.000 1.406 347 I HN 0.203 nan 8.210 nan 0.000 0.449 348 A N 0.293 122.855 122.820 -0.430 0.000 1.872 348 A HA -0.107 4.214 4.320 0.000 0.000 0.214 348 A C 2.185 179.669 177.584 -0.166 0.000 1.187 348 A CA 1.174 53.067 52.037 -0.239 0.000 0.614 348 A CB -0.507 18.367 19.000 -0.210 0.000 0.826 348 A HN 0.446 nan 8.150 nan 0.000 0.442 349 E N -0.903 119.117 120.200 -0.300 0.000 2.031 349 E HA -0.208 4.142 4.350 0.000 0.000 0.193 349 E C 1.906 178.508 176.600 0.003 0.000 0.994 349 E CA 1.669 57.990 56.400 -0.131 0.000 0.800 349 E CB -0.660 28.927 29.700 -0.187 0.000 0.752 349 E HN 0.784 nan 8.360 nan 0.000 0.447 350 Y N 2.432 122.659 120.300 -0.122 0.000 2.181 350 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 350 Y C 1.912 177.810 175.900 -0.004 0.000 1.146 350 Y CA 1.670 59.739 58.100 -0.052 0.000 1.164 350 Y CB -0.194 38.222 38.460 -0.073 0.000 0.982 350 Y HN -0.005 nan 8.280 nan 0.000 0.515 351 N N -0.843 117.853 118.700 -0.006 0.000 2.216 351 N HA -0.213 4.527 4.740 0.000 0.000 0.183 351 N C 1.724 177.211 175.510 -0.037 0.000 1.017 351 N CA 1.446 54.458 53.050 -0.063 0.000 0.861 351 N CB -0.702 37.822 38.487 0.061 0.000 0.986 351 N HN 0.473 nan 8.380 nan 0.000 0.428 352 Y N 2.434 122.685 120.300 -0.082 0.000 2.089 352 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 352 Y C 1.932 177.826 175.900 -0.010 0.000 1.139 352 Y CA 1.719 59.798 58.100 -0.035 0.000 1.123 352 Y CB -0.293 38.144 38.460 -0.038 0.000 0.980 352 Y HN -0.044 nan 8.280 nan 0.000 0.493 353 D N -0.878 119.577 120.400 0.093 0.000 2.123 353 D HA -0.162 4.478 4.640 0.000 0.000 0.196 353 D C 2.153 178.359 176.300 -0.156 0.000 0.992 353 D CA 1.963 55.957 54.000 -0.010 0.000 0.833 353 D CB -0.545 40.270 40.800 0.025 0.000 0.954 353 D HN 0.378 nan 8.370 nan 0.000 0.455 354 T N 0.740 115.123 114.554 -0.286 0.000 2.684 354 T HA -0.136 4.214 4.350 0.000 0.000 0.267 354 T C 1.035 175.615 174.700 -0.201 0.000 1.036 354 T CA 0.379 62.280 62.100 -0.330 0.000 1.148 354 T CB -0.394 68.117 68.868 -0.596 0.000 0.863 354 T HN 0.109 nan 8.240 nan 0.000 0.436 359 Q N 0.679 120.219 119.800 -0.433 0.000 2.084 359 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 359 Q C 1.986 177.861 176.000 -0.208 0.000 0.978 359 Q CA 2.376 57.967 55.803 -0.354 0.000 0.844 359 Q CB -0.348 28.148 28.738 -0.404 0.000 0.898 359 Q HN 0.723 nan 8.270 nan 0.000 0.426 360 Q N 1.182 120.873 119.800 -0.182 0.000 2.084 360 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 360 Q C 1.430 177.365 176.000 -0.109 0.000 0.978 360 Q CA 1.544 57.273 55.803 -0.123 0.000 0.844 360 Q CB -0.245 28.428 28.738 -0.108 0.000 0.898 360 Q HN 0.294 nan 8.270 nan 0.000 0.426 361 N N -0.147 118.482 118.700 -0.119 0.000 2.381 361 N HA -0.053 4.687 4.740 0.000 0.000 0.182 361 N C 0.821 176.278 175.510 -0.089 0.000 1.025 361 N CA 1.181 54.174 53.050 -0.096 0.000 0.888 361 N CB -0.263 38.167 38.487 -0.095 0.000 0.965 361 N HN 0.401 nan 8.380 nan 0.000 0.438 362 A N -0.278 122.478 122.820 -0.106 0.000 2.275 362 A HA 0.439 4.759 4.320 0.000 0.000 0.212 362 A C 1.445 178.984 177.584 -0.075 0.000 1.201 362 A CA 0.545 52.528 52.037 -0.091 0.000 0.843 362 A CB -0.351 18.584 19.000 -0.110 0.000 0.873 362 A HN 0.249 nan 8.150 nan 0.000 0.492 363 G N -0.131 108.625 108.800 -0.074 0.000 2.160 363 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 363 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 363 G C 0.709 175.575 174.900 -0.057 0.000 1.008 363 G CA 0.843 45.908 45.100 -0.059 0.000 0.724 363 G HN 0.562 nan 8.290 nan 0.000 0.514 364 K N -0.854 119.501 120.400 -0.075 0.000 2.374 364 K HA 0.392 4.712 4.320 0.000 0.000 0.196 364 K C 1.340 177.907 176.600 -0.056 0.000 1.023 364 K CA -0.024 56.223 56.287 -0.067 0.000 1.103 364 K CB 0.317 32.762 32.500 -0.090 0.000 0.848 364 K HN 0.436 nan 8.250 nan 0.000 0.528 365 L N 0.000 121.188 121.223 -0.058 0.000 2.949 365 L HA 0.000 4.340 4.340 0.000 0.000 0.249 365 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 365 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502