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 3m4f_1_B DATA FIRST_RESID 25 DATA SEQUENCE NPGGIDYVQN YNGDVADFQY NEGAGTYTCG WDGSTDFVVG LGWSTGAARD DATA SEQUENCE ITYSATYNAG GSGSYLAVYG WVNSPQAEYY IVESYGDYNP cSNAEGLGTL DATA SEQUENCE ESDGSTYTVc TDTRTNEPSI TGTSTFTQYW SVRQSERTSG TVTVGNHFNY DATA SEQUENCE WAQHGFGDSY NFQVMAVEAF SGSGSASVSV S 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.553 175.510 0.071 0.000 1.280 25 N CA 0.000 53.080 53.050 0.050 0.000 0.885 25 N CB 0.000 38.501 38.487 0.023 0.000 1.341 26 P HA 0.160 nan 4.420 nan 0.000 0.262 26 P C 0.884 178.283 177.300 0.164 0.000 1.182 26 P CA 0.950 64.113 63.100 0.105 0.000 0.761 26 P CB 0.114 31.870 31.700 0.095 0.000 0.795 27 G N 2.994 111.928 108.800 0.224 0.000 2.175 27 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.265 27 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.265 27 G C 0.873 176.080 174.900 0.512 0.000 0.979 27 G CA 0.519 45.847 45.100 0.380 0.000 0.663 27 G HN 1.110 nan 8.290 nan 0.000 0.533 28 G N -0.937 108.053 108.800 0.316 0.000 2.160 28 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 28 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 28 G C 0.471 175.499 174.900 0.214 0.000 1.008 28 G CA 0.310 45.593 45.100 0.304 0.000 0.724 28 G HN 1.438 nan 8.290 nan 0.000 0.514 29 I N 1.085 121.613 120.570 -0.071 0.000 2.826 29 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 29 I C 1.035 177.038 176.117 -0.191 0.000 1.213 29 I CA 1.461 62.461 61.300 -0.501 0.000 1.436 29 I CB 0.593 38.334 38.000 -0.431 0.000 1.348 29 I HN 0.401 nan 8.210 nan 0.000 0.570 30 D N 4.598 124.901 120.400 -0.160 0.000 2.615 30 D HA 0.058 4.698 4.640 -0.000 0.000 0.274 30 D C -0.693 175.658 176.300 0.084 0.000 1.512 30 D CA -0.258 53.749 54.000 0.011 0.000 0.803 30 D CB -0.135 40.720 40.800 0.091 0.000 1.182 30 D HN 0.323 nan 8.370 nan 0.000 0.473 31 Y N 0.504 120.713 120.300 -0.152 0.000 2.433 31 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 31 Y C -1.680 174.102 175.900 -0.197 0.000 1.026 31 Y CA -1.076 56.943 58.100 -0.135 0.000 1.037 31 Y CB 2.226 40.642 38.460 -0.072 0.000 1.245 31 Y HN -0.153 nan 8.280 nan 0.000 0.443 32 V N 5.857 125.363 119.914 -0.680 0.000 2.357 32 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 32 V C -0.539 175.071 176.094 -0.807 0.000 1.018 32 V CA -0.764 61.153 62.300 -0.637 0.000 0.841 32 V CB 1.195 32.576 31.823 -0.736 0.000 0.991 32 V HN 0.685 nan 8.190 nan 0.000 0.437 33 Q N 4.395 123.891 119.800 -0.506 0.000 2.294 33 Q HA 0.330 4.670 4.340 -0.000 0.000 0.257 33 Q C -0.461 175.274 176.000 -0.441 0.000 0.955 33 Q CA 0.422 55.967 55.803 -0.431 0.000 0.936 33 Q CB 0.682 29.299 28.738 -0.201 0.000 1.188 33 Q HN 0.703 nan 8.270 nan 0.000 0.420 34 N N 4.422 122.928 118.700 -0.324 0.000 2.707 34 N HA 0.084 4.824 4.740 -0.000 0.000 0.249 34 N C -2.307 173.163 175.510 -0.067 0.000 1.299 34 N CA -0.382 52.529 53.050 -0.231 0.000 0.769 34 N CB 0.187 38.623 38.487 -0.085 0.000 1.236 34 N HN 0.585 nan 8.380 nan 0.000 0.524 35 Y N 3.311 123.520 120.300 -0.152 0.000 2.434 35 Y HA 0.366 4.916 4.550 -0.000 0.000 0.341 35 Y C 0.368 176.275 175.900 0.011 0.000 0.965 35 Y CA -0.392 57.678 58.100 -0.051 0.000 1.205 35 Y CB 0.278 38.727 38.460 -0.018 0.000 1.121 35 Y HN 0.404 nan 8.280 nan 0.000 0.507 36 N N 2.925 121.348 118.700 -0.460 0.000 2.725 36 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 36 N C 1.212 176.629 175.510 -0.155 0.000 1.103 36 N CA 1.091 53.931 53.050 -0.351 0.000 0.707 36 N CB -1.101 37.089 38.487 -0.495 0.000 1.043 36 N HN 0.978 nan 8.380 nan 0.000 0.553 37 G N 0.997 109.732 108.800 -0.109 0.000 2.470 37 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 37 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 37 G C 1.228 176.109 174.900 -0.031 0.000 1.121 37 G CA 1.133 46.188 45.100 -0.076 0.000 0.766 37 G HN 0.684 nan 8.290 nan 0.000 0.553 38 D N 1.078 121.460 120.400 -0.030 0.000 2.265 38 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 38 D C 2.318 178.584 176.300 -0.057 0.000 0.977 38 D CA 1.510 55.495 54.000 -0.024 0.000 0.871 38 D CB -0.463 40.324 40.800 -0.022 0.000 0.925 38 D HN 0.464 nan 8.370 nan 0.000 0.485 39 V N -2.986 116.862 119.914 -0.110 0.000 3.649 39 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 39 V C 1.709 177.682 176.094 -0.201 0.000 1.281 39 V CA 0.493 62.730 62.300 -0.104 0.000 1.143 39 V CB -0.005 31.794 31.823 -0.041 0.000 0.892 39 V HN 0.246 nan 8.190 nan 0.000 0.441 40 A N -0.181 122.435 122.820 -0.339 0.000 2.564 40 A HA 0.371 4.691 4.320 -0.000 0.000 0.279 40 A C 0.791 178.328 177.584 -0.078 0.000 1.232 40 A CA 0.472 52.229 52.037 -0.465 0.000 0.950 40 A CB -0.378 17.778 19.000 -1.407 0.000 1.138 40 A HN 0.565 nan 8.150 nan 0.000 0.526 41 D N -1.024 119.371 120.400 -0.008 0.000 2.702 41 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 41 D C -0.398 175.988 176.300 0.143 0.000 1.164 41 D CA 0.600 54.633 54.000 0.055 0.000 0.638 41 D CB -1.717 39.111 40.800 0.047 0.000 1.041 41 D HN 0.417 nan 8.370 nan 0.000 0.422 42 F N 1.478 121.423 119.950 -0.008 0.000 2.472 42 F HA 0.385 4.912 4.527 -0.000 0.000 0.364 42 F C -0.055 175.818 175.800 0.122 0.000 1.090 42 F CA -0.068 57.972 58.000 0.067 0.000 1.188 42 F CB 0.536 39.547 39.000 0.018 0.000 1.105 42 F HN -0.052 nan 8.300 nan 0.000 0.536 43 Q N 7.372 126.975 119.800 -0.328 0.000 2.372 43 Q HA 0.365 4.705 4.340 -0.000 0.000 0.273 43 Q C -1.441 174.334 176.000 -0.374 0.000 1.078 43 Q CA -0.648 54.923 55.803 -0.387 0.000 0.806 43 Q CB 2.567 31.205 28.738 -0.167 0.000 1.332 43 Q HN 0.800 nan 8.270 nan 0.000 0.435 44 Y N -1.170 118.870 120.300 -0.434 0.000 2.625 44 Y HA 0.737 5.287 4.550 -0.000 0.000 0.338 44 Y C -1.006 174.825 175.900 -0.115 0.000 1.123 44 Y CA -1.162 56.795 58.100 -0.239 0.000 1.046 44 Y CB 1.748 39.994 38.460 -0.357 0.000 1.299 44 Y HN 0.484 nan 8.280 nan 0.000 0.464 45 N N 1.482 120.249 118.700 0.112 0.000 2.581 45 N HA 0.178 4.918 4.740 -0.000 0.000 0.279 45 N C -0.291 175.305 175.510 0.144 0.000 1.124 45 N CA -0.296 52.784 53.050 0.049 0.000 0.833 45 N CB 1.531 40.018 38.487 0.000 0.000 1.338 45 N HN 1.015 nan 8.380 nan 0.000 0.533 46 E N 1.935 122.244 120.200 0.182 0.000 2.085 46 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 46 E C 1.503 178.141 176.600 0.064 0.000 0.994 46 E CA 1.481 57.950 56.400 0.115 0.000 0.801 46 E CB 0.080 29.838 29.700 0.097 0.000 0.743 46 E HN 0.761 nan 8.360 nan 0.000 0.453 47 G N 0.581 109.413 108.800 0.053 0.000 2.422 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 47 G C 1.507 176.432 174.900 0.042 0.000 1.146 47 G CA 0.829 45.952 45.100 0.039 0.000 0.769 47 G HN 0.348 nan 8.290 nan 0.000 0.547 48 A N -0.332 122.516 122.820 0.046 0.000 2.178 48 A HA 0.468 4.787 4.320 -0.000 0.000 0.211 48 A C 1.997 179.621 177.584 0.066 0.000 1.157 48 A CA 1.272 53.338 52.037 0.049 0.000 0.780 48 A CB -0.406 18.617 19.000 0.039 0.000 0.828 48 A HN 1.597 nan 8.150 nan 0.000 0.476 49 G N 0.332 109.180 108.800 0.079 0.000 2.273 49 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.280 49 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.280 49 G C 0.317 175.305 174.900 0.146 0.000 1.047 49 G CA 0.926 46.086 45.100 0.099 0.000 0.869 49 G HN 1.522 nan 8.290 nan 0.000 0.502 50 T N -2.112 112.537 114.554 0.158 0.000 2.924 50 T HA 0.853 5.203 4.350 -0.000 0.000 0.291 50 T C -0.494 174.381 174.700 0.292 0.000 1.045 50 T CA -0.314 61.879 62.100 0.155 0.000 1.015 50 T CB 2.777 71.690 68.868 0.076 0.000 1.103 50 T HN 1.633 nan 8.240 nan 0.000 0.496 51 Y N -1.603 118.792 120.300 0.159 0.000 2.624 51 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 51 Y C -0.787 175.237 175.900 0.207 0.000 1.155 51 Y CA -1.119 57.094 58.100 0.189 0.000 1.046 51 Y CB 0.993 39.677 38.460 0.373 0.000 1.316 51 Y HN 1.025 nan 8.280 nan 0.000 0.457 52 T N -0.438 114.332 114.554 0.360 0.000 2.906 52 T HA 0.841 5.191 4.350 -0.000 0.000 0.295 52 T C -0.625 174.358 174.700 0.471 0.000 1.075 52 T CA -0.377 61.903 62.100 0.300 0.000 1.005 52 T CB 1.275 70.233 68.868 0.150 0.000 1.136 52 T HN 1.715 nan 8.240 nan 0.000 0.498 53 C N -1.014 118.548 119.300 0.436 0.000 3.285 53 C HA 1.024 5.484 4.460 -0.000 0.000 0.325 53 C C -0.086 175.147 174.990 0.405 0.000 1.304 53 C CA -0.444 58.838 59.018 0.441 0.000 1.319 53 C CB 1.021 29.073 27.740 0.520 0.000 1.640 53 C HN 1.524 nan 8.230 nan 0.000 0.477 54 G N 0.616 109.612 108.800 0.325 0.000 2.739 54 G HA2 0.743 4.703 3.960 -0.000 0.000 0.292 54 G HA3 0.743 4.703 3.960 -0.000 0.000 0.292 54 G C -1.382 173.641 174.900 0.204 0.000 1.444 54 G CA -0.381 44.809 45.100 0.150 0.000 1.144 54 G HN 1.663 nan 8.290 nan 0.000 0.550 55 W N 1.213 122.506 121.300 -0.011 0.000 2.975 55 W HA 0.853 5.513 4.660 0.000 0.000 0.342 55 W C -1.439 175.089 176.519 0.015 0.000 1.168 55 W CA -1.355 55.978 57.345 -0.021 0.000 1.141 55 W CB 2.279 31.788 29.460 0.081 0.000 1.445 55 W HN 0.458 nan 8.180 nan 0.000 0.560 56 D N 0.687 121.218 120.400 0.218 0.000 2.349 56 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 56 D C -0.470 175.917 176.300 0.145 0.000 1.323 56 D CA 0.420 54.483 54.000 0.105 0.000 0.917 56 D CB 0.636 41.433 40.800 -0.006 0.000 1.524 56 D HN 1.039 nan 8.370 nan 0.000 0.505 57 G N 0.171 109.090 108.800 0.199 0.000 2.322 57 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 57 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 57 G C -0.296 174.704 174.900 0.167 0.000 1.369 57 G CA -0.055 45.139 45.100 0.158 0.000 0.821 57 G HN 0.507 nan 8.290 nan 0.000 0.536 58 S N -1.611 114.169 115.700 0.133 0.000 2.749 58 S HA 0.445 4.915 4.470 -0.000 0.000 0.246 58 S C 0.585 175.264 174.600 0.133 0.000 1.023 58 S CA 0.737 59.011 58.200 0.125 0.000 1.012 58 S CB 0.149 63.405 63.200 0.093 0.000 0.942 58 S HN 1.618 nan 8.310 nan 0.000 0.531 59 T N -0.635 114.010 114.554 0.151 0.000 2.824 59 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 59 T C -0.782 174.034 174.700 0.193 0.000 0.995 59 T CA -0.525 61.662 62.100 0.145 0.000 1.009 59 T CB 1.394 70.322 68.868 0.100 0.000 0.955 59 T HN 0.108 nan 8.240 nan 0.000 0.452 60 D N 2.062 122.570 120.400 0.181 0.000 2.424 60 D HA 0.425 5.065 4.640 -0.000 0.000 0.244 60 D C -0.417 175.985 176.300 0.171 0.000 1.134 60 D CA -0.162 53.946 54.000 0.180 0.000 0.881 60 D CB 0.154 41.097 40.800 0.239 0.000 1.191 60 D HN 0.541 nan 8.370 nan 0.000 0.445 61 F N 1.128 121.091 119.950 0.023 0.000 2.613 61 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 61 F C -1.619 174.182 175.800 0.001 0.000 1.075 61 F CA -1.195 56.772 58.000 -0.055 0.000 0.945 61 F CB 1.263 40.163 39.000 -0.167 0.000 1.310 61 F HN 0.048 nan 8.300 nan 0.000 0.467 62 V N 2.882 122.886 119.914 0.149 0.000 2.567 62 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 62 V C -0.814 175.205 176.094 -0.124 0.000 1.047 62 V CA -0.551 61.699 62.300 -0.084 0.000 0.880 62 V CB 1.477 33.157 31.823 -0.237 0.000 1.009 62 V HN 1.035 nan 8.190 nan 0.000 0.429 63 V N 1.600 121.359 119.914 -0.257 0.000 3.040 63 V HA 1.167 5.287 4.120 -0.000 0.000 0.312 63 V C 0.075 175.733 176.094 -0.727 0.000 1.115 63 V CA 0.162 62.016 62.300 -0.743 0.000 0.998 63 V CB 1.620 32.605 31.823 -1.396 0.000 1.042 63 V HN 1.514 nan 8.190 nan 0.000 0.433 64 G N 1.219 109.462 108.800 -0.928 0.000 2.351 64 G HA2 0.424 4.384 3.960 -0.000 0.000 0.279 64 G HA3 0.424 4.384 3.960 -0.000 0.000 0.279 64 G C -2.108 172.517 174.900 -0.459 0.000 1.297 64 G CA -0.450 44.041 45.100 -1.015 0.000 0.886 64 G HN 1.038 nan 8.290 nan 0.000 0.493 65 L N -0.067 121.044 121.223 -0.188 0.000 2.393 65 L HA 0.853 5.193 4.340 -0.000 0.000 0.260 65 L C 0.744 177.567 176.870 -0.078 0.000 1.002 65 L CA 0.011 54.808 54.840 -0.070 0.000 0.818 65 L CB 2.064 44.147 42.059 0.041 0.000 1.369 65 L HN 1.543 nan 8.230 nan 0.000 0.412 66 G N 0.074 108.746 108.800 -0.214 0.000 2.586 66 G HA2 0.227 4.187 3.960 -0.000 0.000 0.105 66 G HA3 0.227 4.187 3.960 -0.000 0.000 0.105 66 G C -2.381 172.210 174.900 -0.515 0.000 1.129 66 G CA -0.460 44.348 45.100 -0.486 0.000 1.127 66 G HN 0.412 nan 8.290 nan 0.000 0.532 67 W N 1.360 122.760 121.300 0.167 0.000 2.883 67 W HA 0.446 5.105 4.660 -0.001 0.000 0.335 67 W C 1.089 177.577 176.519 -0.052 0.000 1.083 67 W CA 0.052 57.456 57.345 0.099 0.000 1.233 67 W CB 2.035 31.542 29.460 0.078 0.000 1.412 67 W HN 0.726 nan 8.180 nan 0.000 0.490 68 S N 0.442 116.206 115.700 0.105 0.000 2.453 68 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 68 S C 0.602 175.200 174.600 -0.003 0.000 1.005 68 S CA 0.838 58.943 58.200 -0.159 0.000 0.949 68 S CB -0.147 63.086 63.200 0.055 0.000 0.774 68 S HN 0.325 nan 8.310 nan 0.000 0.510 69 T N 2.084 116.714 114.554 0.126 0.000 2.815 69 T HA 0.650 5.000 4.350 -0.000 0.000 0.289 69 T C 0.373 175.165 174.700 0.153 0.000 1.000 69 T CA -0.459 61.721 62.100 0.133 0.000 0.958 69 T CB 1.371 70.312 68.868 0.121 0.000 0.944 69 T HN 0.384 nan 8.240 nan 0.000 0.442 70 G N 1.836 110.730 108.800 0.156 0.000 2.594 70 G HA2 0.581 4.541 3.960 -0.000 0.000 0.243 70 G HA3 0.581 4.541 3.960 -0.000 0.000 0.243 70 G C -0.390 174.421 174.900 -0.149 0.000 1.229 70 G CA -0.193 44.941 45.100 0.058 0.000 0.843 70 G HN 1.028 nan 8.290 nan 0.000 0.578 71 A N -0.541 122.082 122.820 -0.328 0.000 2.599 71 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 71 A C -0.026 177.374 177.584 -0.307 0.000 1.101 71 A CA -0.056 51.775 52.037 -0.342 0.000 0.674 71 A CB 0.774 19.658 19.000 -0.194 0.000 1.277 71 A HN 2.055 nan 8.150 nan 0.000 0.419 72 A N 1.092 123.810 122.820 -0.171 0.000 2.990 72 A HA 0.530 4.850 4.320 -0.000 0.000 0.282 72 A C 0.569 177.989 177.584 -0.274 0.000 1.688 72 A CA 0.040 51.925 52.037 -0.253 0.000 1.391 72 A CB -0.998 17.975 19.000 -0.045 0.000 1.112 72 A HN 0.858 nan 8.150 nan 0.000 0.588 73 R N 0.227 120.508 120.500 -0.365 0.000 2.828 73 R HA 0.671 5.011 4.340 -0.000 0.000 0.264 73 R C -1.560 174.564 176.300 -0.294 0.000 1.022 73 R CA -0.966 54.934 56.100 -0.334 0.000 1.021 73 R CB 0.856 30.864 30.300 -0.488 0.000 1.163 73 R HN 0.171 nan 8.270 nan 0.000 0.494 74 D N 1.191 121.470 120.400 -0.202 0.000 2.304 74 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 74 D C -0.329 175.922 176.300 -0.081 0.000 1.107 74 D CA 0.015 53.944 54.000 -0.118 0.000 0.885 74 D CB 1.034 41.800 40.800 -0.057 0.000 1.192 74 D HN 0.388 nan 8.370 nan 0.000 0.436 75 I N 1.730 122.308 120.570 0.013 0.000 2.382 75 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 75 I C 0.013 176.289 176.117 0.265 0.000 1.002 75 I CA -0.453 60.953 61.300 0.177 0.000 1.135 75 I CB 1.673 39.804 38.000 0.219 0.000 1.288 75 I HN 0.027 nan 8.210 nan 0.000 0.448 76 T N 5.868 120.588 114.554 0.276 0.000 2.824 76 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 76 T C -0.898 173.976 174.700 0.289 0.000 0.995 76 T CA -0.356 61.869 62.100 0.208 0.000 1.009 76 T CB 0.925 69.861 68.868 0.115 0.000 0.955 76 T HN 0.471 nan 8.240 nan 0.000 0.452 77 Y N -0.354 120.018 120.300 0.119 0.000 2.588 77 Y HA 0.815 5.365 4.550 -0.000 0.000 0.343 77 Y C -0.693 175.256 175.900 0.082 0.000 1.065 77 Y CA -1.318 56.849 58.100 0.111 0.000 1.038 77 Y CB 1.468 40.005 38.460 0.129 0.000 1.297 77 Y HN 0.509 nan 8.280 nan 0.000 0.467 78 S N 1.516 117.263 115.700 0.077 0.000 2.614 78 S HA 0.907 5.377 4.470 -0.000 0.000 0.288 78 S C -1.391 173.297 174.600 0.147 0.000 1.137 78 S CA 0.038 58.251 58.200 0.022 0.000 0.992 78 S CB 0.723 63.925 63.200 0.004 0.000 1.026 78 S HN 1.400 nan 8.310 nan 0.000 0.486 79 A N 3.144 126.075 122.820 0.185 0.000 2.498 79 A HA 0.812 5.132 4.320 -0.000 0.000 0.298 79 A C -0.565 177.123 177.584 0.173 0.000 1.075 79 A CA -0.692 51.459 52.037 0.190 0.000 0.714 79 A CB 1.730 20.886 19.000 0.260 0.000 1.299 79 A HN 0.624 nan 8.150 nan 0.000 0.407 80 T N 1.741 116.390 114.554 0.159 0.000 2.749 80 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 80 T C -1.456 173.398 174.700 0.256 0.000 0.970 80 T CA 0.256 62.454 62.100 0.162 0.000 0.980 80 T CB 0.214 69.139 68.868 0.095 0.000 0.924 80 T HN 0.544 nan 8.240 nan 0.000 0.456 81 Y N 3.869 124.239 120.300 0.117 0.000 2.322 81 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 81 Y C -1.151 174.827 175.900 0.129 0.000 1.027 81 Y CA -1.154 57.046 58.100 0.167 0.000 1.179 81 Y CB 0.981 39.560 38.460 0.198 0.000 1.136 81 Y HN 0.500 nan 8.280 nan 0.000 0.449 82 N N 5.162 123.681 118.700 -0.302 0.000 2.569 82 N HA 0.534 5.274 4.740 -0.000 0.000 0.254 82 N C -0.624 174.622 175.510 -0.439 0.000 1.004 82 N CA 0.070 52.929 53.050 -0.318 0.000 0.904 82 N CB 1.843 40.208 38.487 -0.202 0.000 1.165 82 N HN 0.713 nan 8.380 nan 0.000 0.513 83 A N 0.695 123.253 122.820 -0.436 0.000 2.605 83 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 83 A C 0.909 178.424 177.584 -0.115 0.000 1.055 83 A CA -0.439 51.456 52.037 -0.237 0.000 0.969 83 A CB 0.033 18.882 19.000 -0.253 0.000 1.236 83 A HN 0.455 nan 8.150 nan 0.000 0.534 84 G N -0.721 108.002 108.800 -0.128 0.000 2.305 84 G HA2 0.467 4.427 3.960 -0.000 0.000 0.243 84 G HA3 0.467 4.427 3.960 -0.000 0.000 0.243 84 G C 1.226 176.094 174.900 -0.054 0.000 1.288 84 G CA 0.487 45.544 45.100 -0.073 0.000 0.901 84 G HN 1.649 nan 8.290 nan 0.000 0.516 85 G N 0.418 109.207 108.800 -0.019 0.000 2.159 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.256 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.256 85 G C 0.576 175.480 174.900 0.006 0.000 0.977 85 G CA 0.839 45.935 45.100 -0.006 0.000 0.652 85 G HN 1.571 nan 8.290 nan 0.000 0.531 86 S N -0.447 115.261 115.700 0.013 0.000 2.503 86 S HA 0.674 5.144 4.470 -0.000 0.000 0.301 86 S C 0.588 175.127 174.600 -0.102 0.000 1.087 86 S CA 0.496 58.709 58.200 0.021 0.000 1.042 86 S CB 1.437 64.762 63.200 0.207 0.000 1.043 86 S HN 1.517 nan 8.310 nan 0.000 0.489 87 G N 2.160 110.752 108.800 -0.347 0.000 2.508 87 G HA2 0.473 4.433 3.960 -0.000 0.000 0.301 87 G HA3 0.473 4.433 3.960 -0.000 0.000 0.301 87 G C -0.321 173.737 174.900 -1.402 0.000 0.965 87 G CA -0.157 44.414 45.100 -0.881 0.000 1.339 87 G HN 0.707 nan 8.290 nan 0.000 0.455 88 S N 1.551 116.762 115.700 -0.814 0.000 2.547 88 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 88 S C -1.714 172.669 174.600 -0.361 0.000 1.150 88 S CA -0.702 57.123 58.200 -0.625 0.000 0.850 88 S CB 0.942 64.061 63.200 -0.135 0.000 1.118 88 S HN 0.429 nan 8.310 nan 0.000 0.461 89 Y N 1.601 122.022 120.300 0.202 0.000 2.512 89 Y HA 0.719 5.269 4.550 -0.000 0.000 0.348 89 Y C -0.557 175.380 175.900 0.061 0.000 0.990 89 Y CA -1.156 57.096 58.100 0.254 0.000 1.033 89 Y CB 1.406 40.038 38.460 0.287 0.000 1.259 89 Y HN 0.561 nan 8.280 nan 0.000 0.461 90 L N 2.693 123.894 121.223 -0.037 0.000 2.298 90 L HA 0.948 5.288 4.340 -0.000 0.000 0.284 90 L C -0.816 176.030 176.870 -0.041 0.000 1.013 90 L CA -0.437 54.218 54.840 -0.309 0.000 0.824 90 L CB 0.366 41.882 42.059 -0.906 0.000 1.221 90 L HN 0.751 nan 8.230 nan 0.000 0.418 91 A N 4.086 126.931 122.820 0.042 0.000 2.589 91 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 91 A C -1.325 176.322 177.584 0.105 0.000 1.062 91 A CA -0.650 51.462 52.037 0.126 0.000 0.686 91 A CB 1.265 20.468 19.000 0.338 0.000 1.282 91 A HN 0.381 nan 8.150 nan 0.000 0.404 92 V N 1.818 121.787 119.914 0.093 0.000 2.655 92 V HA 0.316 4.436 4.120 -0.000 0.000 0.300 92 V C -0.360 175.826 176.094 0.153 0.000 1.044 92 V CA 0.607 62.992 62.300 0.141 0.000 1.095 92 V CB 0.485 32.377 31.823 0.116 0.000 0.952 92 V HN 0.860 nan 8.190 nan 0.000 0.485 93 Y N 3.254 123.507 120.300 -0.078 0.000 2.433 93 Y HA 0.760 5.310 4.550 0.000 0.000 0.337 93 Y C 0.017 175.636 175.900 -0.468 0.000 1.026 93 Y CA 0.052 57.905 58.100 -0.412 0.000 1.037 93 Y CB 1.986 40.235 38.460 -0.352 0.000 1.245 93 Y HN 0.841 nan 8.280 nan 0.000 0.443 94 G N 2.499 110.184 108.800 -1.858 0.000 2.428 94 G HA2 0.400 4.360 3.960 -0.000 0.000 0.304 94 G HA3 0.400 4.360 3.960 -0.000 0.000 0.304 94 G C -2.514 171.343 174.900 -1.739 0.000 1.303 94 G CA -0.901 43.259 45.100 -1.568 0.000 0.825 94 G HN 0.539 nan 8.290 nan 0.000 0.484 95 W N -1.065 119.558 121.300 -1.127 0.000 2.882 95 W HA 0.696 5.356 4.660 0.001 0.000 0.345 95 W C -0.483 175.928 176.519 -0.179 0.000 1.125 95 W CA -0.726 56.237 57.345 -0.637 0.000 1.167 95 W CB 2.358 31.347 29.460 -0.785 0.000 1.431 95 W HN 0.324 nan 8.180 nan 0.000 0.543 96 V N 2.516 122.498 119.914 0.113 0.000 2.555 96 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 96 V C 0.407 176.469 176.094 -0.053 0.000 1.038 96 V CA -0.671 61.587 62.300 -0.069 0.000 0.887 96 V CB 1.785 33.381 31.823 -0.380 0.000 0.991 96 V HN 0.603 nan 8.190 nan 0.000 0.434 97 N N 1.594 120.224 118.700 -0.116 0.000 2.216 97 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 97 N C 0.542 176.006 175.510 -0.078 0.000 1.017 97 N CA 0.878 53.875 53.050 -0.088 0.000 0.861 97 N CB 0.324 38.747 38.487 -0.107 0.000 0.986 97 N HN 0.599 nan 8.380 nan 0.000 0.428 98 S N 0.214 115.836 115.700 -0.131 0.000 2.652 98 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 98 S C -2.908 171.595 174.600 -0.161 0.000 1.172 98 S CA -1.156 56.978 58.200 -0.110 0.000 1.009 98 S CB 1.211 64.352 63.200 -0.099 0.000 1.094 98 S HN -0.181 nan 8.310 nan 0.000 0.471 99 P HA 0.139 nan 4.420 nan 0.000 0.268 99 P C -0.714 176.583 177.300 -0.006 0.000 1.205 99 P CA -0.186 62.892 63.100 -0.037 0.000 0.771 99 P CB 0.303 32.002 31.700 -0.002 0.000 0.858 100 Q N 1.346 121.183 119.800 0.062 0.000 2.274 100 Q HA 0.405 4.745 4.340 -0.000 0.000 0.280 100 Q C -0.890 175.226 176.000 0.193 0.000 1.047 100 Q CA 0.041 55.925 55.803 0.134 0.000 0.907 100 Q CB 0.085 28.940 28.738 0.195 0.000 1.171 100 Q HN 0.580 nan 8.270 nan 0.000 0.381 101 A N 4.285 127.188 122.820 0.140 0.000 2.549 101 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 101 A C -1.589 175.787 177.584 -0.347 0.000 1.061 101 A CA -0.712 51.371 52.037 0.077 0.000 0.690 101 A CB 1.890 21.071 19.000 0.302 0.000 1.287 101 A HN 0.788 nan 8.150 nan 0.000 0.402 102 E N 0.822 120.609 120.200 -0.688 0.000 2.187 102 E HA 0.628 4.977 4.350 -0.000 0.000 0.268 102 E C -1.734 174.409 176.600 -0.763 0.000 0.896 102 E CA -0.537 54.983 56.400 -1.466 0.000 0.766 102 E CB 1.276 29.902 29.700 -1.789 0.000 1.142 102 E HN 0.694 nan 8.360 nan 0.000 0.408 103 Y N 1.765 121.546 120.300 -0.865 0.000 2.545 103 Y HA 0.649 5.199 4.550 -0.001 0.000 0.348 103 Y C -1.890 173.636 175.900 -0.624 0.000 1.002 103 Y CA -1.149 56.539 58.100 -0.686 0.000 1.039 103 Y CB 1.021 39.128 38.460 -0.587 0.000 1.271 103 Y HN 0.323 nan 8.280 nan 0.000 0.467 104 Y N 2.261 122.375 120.300 -0.310 0.000 2.457 104 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 104 Y C -0.935 175.066 175.900 0.168 0.000 0.994 104 Y CA -1.365 56.672 58.100 -0.106 0.000 1.031 104 Y CB 2.326 40.562 38.460 -0.374 0.000 1.246 104 Y HN 0.615 nan 8.280 nan 0.000 0.449 105 I N 4.077 124.837 120.570 0.317 0.000 2.428 105 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 105 I C -0.956 175.299 176.117 0.231 0.000 1.040 105 I CA -0.728 60.668 61.300 0.159 0.000 1.171 105 I CB 0.896 38.744 38.000 -0.254 0.000 1.312 105 I HN 0.246 nan 8.210 nan 0.000 0.470 106 V N 6.634 126.744 119.914 0.327 0.000 2.408 106 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 106 V C 1.039 177.325 176.094 0.320 0.000 1.047 106 V CA -0.181 62.302 62.300 0.304 0.000 0.937 106 V CB 0.981 32.947 31.823 0.239 0.000 0.999 106 V HN 0.665 nan 8.190 nan 0.000 0.472 107 E N 2.027 122.363 120.200 0.227 0.000 2.216 107 E HA 0.175 4.525 4.350 -0.000 0.000 0.192 107 E C 0.446 177.163 176.600 0.194 0.000 0.973 107 E CA 0.403 56.925 56.400 0.203 0.000 0.851 107 E CB 0.855 30.616 29.700 0.103 0.000 0.804 107 E HN 0.604 nan 8.360 nan 0.000 0.477 108 S N -0.857 114.957 115.700 0.190 0.000 2.570 108 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 108 S C -1.599 173.248 174.600 0.411 0.000 1.149 108 S CA -0.822 57.509 58.200 0.218 0.000 0.837 108 S CB 1.290 64.599 63.200 0.181 0.000 1.124 108 S HN 0.195 nan 8.310 nan 0.000 0.465 109 Y N -1.575 118.951 120.300 0.377 0.000 2.689 109 Y HA 0.826 5.376 4.550 -0.000 0.000 0.333 109 Y C 0.294 176.391 175.900 0.329 0.000 1.208 109 Y CA -0.790 57.568 58.100 0.430 0.000 1.055 109 Y CB 0.188 38.909 38.460 0.435 0.000 1.304 109 Y HN 0.705 nan 8.280 nan 0.000 0.455 110 G N 0.250 109.269 108.800 0.365 0.000 3.229 110 G HA2 0.114 4.074 3.960 -0.000 0.000 0.165 110 G HA3 0.114 4.074 3.960 -0.000 0.000 0.165 110 G C -0.163 174.862 174.900 0.210 0.000 1.753 110 G CA 0.300 45.498 45.100 0.163 0.000 1.054 110 G HN 0.662 nan 8.290 nan 0.000 0.544 111 D N -1.249 119.260 120.400 0.182 0.000 2.347 111 D HA 0.080 4.720 4.640 -0.000 0.000 0.213 111 D C -0.464 176.012 176.300 0.294 0.000 0.985 111 D CA 0.382 54.496 54.000 0.190 0.000 0.879 111 D CB 0.224 41.103 40.800 0.133 0.000 0.919 111 D HN 0.156 nan 8.370 nan 0.000 0.526 112 Y N 1.379 121.812 120.300 0.222 0.000 2.328 112 Y HA 0.280 4.830 4.550 -0.000 0.000 0.333 112 Y C -0.410 175.573 175.900 0.139 0.000 0.958 112 Y CA -1.163 57.047 58.100 0.183 0.000 1.167 112 Y CB 0.630 39.228 38.460 0.229 0.000 1.151 112 Y HN -0.306 nan 8.280 nan 0.000 0.470 113 N N 8.448 126.946 118.700 -0.336 0.000 2.420 113 N HA 0.203 4.943 4.740 -0.000 0.000 0.249 113 N C -2.027 173.026 175.510 -0.762 0.000 1.033 113 N CA -2.109 50.617 53.050 -0.540 0.000 0.944 113 N CB 1.675 39.963 38.487 -0.332 0.000 1.113 113 N HN 0.449 nan 8.380 nan 0.000 0.502 114 P HA -0.000 nan 4.420 nan 0.000 0.226 114 P C 0.821 177.547 177.300 -0.957 0.000 1.153 114 P CA 0.614 63.111 63.100 -1.006 0.000 0.777 114 P CB 0.239 30.816 31.700 -1.872 0.000 0.794 115 c N -0.096 118.095 118.600 -0.682 0.000 2.594 115 c HA 0.027 4.597 4.570 -0.000 0.000 0.265 115 c C 2.959 176.852 174.090 -0.329 0.000 1.351 115 c CA 1.001 57.064 56.329 -0.442 0.000 1.744 115 c CB -1.603 40.746 42.510 -0.269 0.000 1.890 115 c HN 0.366 nan 8.230 nan 0.000 0.551 116 S N 1.589 117.069 115.700 -0.366 0.000 2.399 116 S HA -0.180 4.289 4.470 -0.000 0.000 0.231 116 S C 1.606 176.074 174.600 -0.220 0.000 1.022 116 S CA 1.633 59.675 58.200 -0.264 0.000 0.983 116 S CB -0.441 62.591 63.200 -0.279 0.000 0.803 116 S HN 0.646 nan 8.310 nan 0.000 0.480 117 N N 1.821 120.363 118.700 -0.264 0.000 2.424 117 N HA 0.344 5.084 4.740 -0.000 0.000 0.178 117 N C 0.328 175.750 175.510 -0.148 0.000 1.060 117 N CA 0.649 53.593 53.050 -0.177 0.000 0.901 117 N CB 0.282 38.675 38.487 -0.156 0.000 0.979 117 N HN 0.628 nan 8.380 nan 0.000 0.451 118 A N -0.053 122.660 122.820 -0.179 0.000 2.312 118 A HA 0.386 4.706 4.320 -0.000 0.000 0.310 118 A C -0.224 177.299 177.584 -0.101 0.000 1.139 118 A CA -0.603 51.350 52.037 -0.141 0.000 0.886 118 A CB 0.865 19.756 19.000 -0.180 0.000 1.350 118 A HN 0.224 nan 8.150 nan 0.000 0.479 119 E N 0.588 120.741 120.200 -0.079 0.000 2.265 119 E HA 0.356 4.706 4.350 -0.000 0.000 0.272 119 E C 0.502 177.071 176.600 -0.051 0.000 1.067 119 E CA -0.203 56.160 56.400 -0.061 0.000 0.900 119 E CB 0.320 29.984 29.700 -0.060 0.000 1.017 119 E HN 0.764 nan 8.360 nan 0.000 0.431 120 G N 3.975 112.752 108.800 -0.038 0.000 2.432 120 G HA2 0.188 4.148 3.960 -0.000 0.000 0.239 120 G HA3 0.188 4.148 3.960 -0.000 0.000 0.239 120 G C 0.303 175.197 174.900 -0.011 0.000 1.291 120 G CA -0.336 44.755 45.100 -0.015 0.000 0.863 120 G HN 0.683 nan 8.290 nan 0.000 0.560 121 L N 2.180 123.417 121.223 0.023 0.000 3.267 121 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 121 L C 1.327 178.312 176.870 0.192 0.000 1.260 121 L CA 0.285 55.127 54.840 0.003 0.000 1.034 121 L CB -0.366 41.621 42.059 -0.120 0.000 1.413 121 L HN 1.063 nan 8.230 nan 0.000 0.594 122 G N 1.022 109.908 108.800 0.144 0.000 2.527 122 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 122 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 122 G C -0.194 174.757 174.900 0.085 0.000 1.291 122 G CA -0.202 44.990 45.100 0.154 0.000 0.904 122 G HN 0.281 nan 8.290 nan 0.000 0.577 123 T N -1.895 112.662 114.554 0.005 0.000 2.883 123 T HA 0.894 5.244 4.350 -0.000 0.000 0.296 123 T C -0.490 173.996 174.700 -0.356 0.000 1.117 123 T CA 0.063 62.095 62.100 -0.113 0.000 1.006 123 T CB 1.966 70.823 68.868 -0.020 0.000 1.191 123 T HN 2.266 nan 8.240 nan 0.000 0.508 124 L N -1.839 119.184 121.223 -0.333 0.000 2.409 124 L HA 1.022 5.362 4.340 -0.000 0.000 0.255 124 L C -1.152 175.648 176.870 -0.118 0.000 1.027 124 L CA -1.224 53.400 54.840 -0.360 0.000 0.834 124 L CB 1.383 43.045 42.059 -0.661 0.000 1.426 124 L HN 0.618 nan 8.230 nan 0.000 0.411 125 E N 0.321 120.462 120.200 -0.098 0.000 2.171 125 E HA 0.798 5.148 4.350 -0.000 0.000 0.271 125 E C -1.167 175.399 176.600 -0.056 0.000 0.916 125 E CA -0.273 56.123 56.400 -0.005 0.000 0.774 125 E CB 1.919 31.619 29.700 -0.001 0.000 1.128 125 E HN 0.721 nan 8.360 nan 0.000 0.403 126 S N 2.540 118.275 115.700 0.058 0.000 2.543 126 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 126 S C -1.356 173.342 174.600 0.163 0.000 1.152 126 S CA -0.730 57.462 58.200 -0.013 0.000 0.910 126 S CB 0.572 63.598 63.200 -0.291 0.000 1.105 126 S HN 0.639 nan 8.310 nan 0.000 0.465 127 D N 2.778 123.230 120.400 0.086 0.000 2.708 127 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 127 D C 0.897 177.272 176.300 0.124 0.000 1.146 127 D CA 1.780 55.848 54.000 0.112 0.000 0.662 127 D CB -1.502 39.393 40.800 0.159 0.000 1.059 127 D HN 1.518 nan 8.370 nan 0.000 0.428 128 G N -1.143 107.710 108.800 0.089 0.000 2.175 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 128 G C 0.178 175.110 174.900 0.054 0.000 0.982 128 G CA 0.753 45.890 45.100 0.062 0.000 0.641 128 G HN 1.018 nan 8.290 nan 0.000 0.527 129 S N -0.991 114.759 115.700 0.083 0.000 2.556 129 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 129 S C 0.079 174.716 174.600 0.061 0.000 1.135 129 S CA 0.595 58.803 58.200 0.013 0.000 0.858 129 S CB 1.499 64.631 63.200 -0.114 0.000 1.114 129 S HN 0.658 nan 8.310 nan 0.000 0.468 130 T N 3.406 117.965 114.554 0.008 0.000 2.918 130 T HA 0.390 4.740 4.350 -0.000 0.000 0.302 130 T C -1.281 173.415 174.700 -0.005 0.000 1.045 130 T CA 0.482 62.610 62.100 0.046 0.000 1.114 130 T CB -0.050 68.825 68.868 0.012 0.000 0.965 130 T HN 0.457 nan 8.240 nan 0.000 0.540 131 Y N 0.621 120.924 120.300 0.003 0.000 2.393 131 Y HA 0.346 4.896 4.550 0.000 0.000 0.341 131 Y C 0.921 176.833 175.900 0.020 0.000 0.988 131 Y CA -0.989 57.144 58.100 0.055 0.000 1.078 131 Y CB 1.424 39.961 38.460 0.128 0.000 1.203 131 Y HN 0.524 nan 8.280 nan 0.000 0.453 132 T N 3.665 118.320 114.554 0.169 0.000 2.814 132 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 132 T C -0.339 174.468 174.700 0.179 0.000 0.956 132 T CA -0.385 61.784 62.100 0.115 0.000 1.123 132 T CB 0.179 69.077 68.868 0.049 0.000 0.902 132 T HN 0.293 nan 8.240 nan 0.000 0.528 133 V N 3.981 123.990 119.914 0.158 0.000 2.459 133 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 133 V C 0.399 176.607 176.094 0.190 0.000 1.029 133 V CA -0.817 61.639 62.300 0.259 0.000 0.874 133 V CB 0.990 33.000 31.823 0.312 0.000 0.985 133 V HN 1.242 nan 8.190 nan 0.000 0.438 134 c N 1.876 120.595 118.600 0.199 0.000 3.323 134 c HA 0.965 5.535 4.570 -0.000 0.000 0.324 134 c C -0.398 173.755 174.090 0.105 0.000 1.428 134 c CA -0.519 55.865 56.329 0.092 0.000 1.368 134 c CB 1.493 43.994 42.510 -0.015 0.000 1.731 134 c HN 0.931 nan 8.230 nan 0.000 0.455 135 T N 0.185 114.741 114.554 0.003 0.000 2.853 135 T HA 0.773 5.123 4.350 -0.000 0.000 0.311 135 T C -2.117 172.528 174.700 -0.092 0.000 1.307 135 T CA 0.141 62.171 62.100 -0.116 0.000 1.019 135 T CB 1.736 70.425 68.868 -0.298 0.000 1.264 135 T HN 1.239 nan 8.240 nan 0.000 0.497 136 D N -0.433 119.891 120.400 -0.126 0.000 2.639 136 D HA 0.528 5.168 4.640 -0.000 0.000 0.271 136 D C -1.071 175.131 176.300 -0.163 0.000 1.254 136 D CA -0.666 53.272 54.000 -0.105 0.000 0.810 136 D CB 1.523 42.301 40.800 -0.036 0.000 1.351 136 D HN 0.540 nan 8.370 nan 0.000 0.427 137 T N -0.731 113.727 114.554 -0.160 0.000 2.829 137 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 137 T C -0.814 173.720 174.700 -0.276 0.000 0.999 137 T CA -0.929 61.041 62.100 -0.218 0.000 0.983 137 T CB 0.937 69.706 68.868 -0.165 0.000 0.968 137 T HN 0.381 nan 8.240 nan 0.000 0.446 138 R N 3.923 124.122 120.500 -0.502 0.000 2.265 138 R HA 0.391 4.731 4.340 -0.000 0.000 0.328 138 R C -0.516 175.489 176.300 -0.492 0.000 0.969 138 R CA -0.555 55.191 56.100 -0.590 0.000 0.832 138 R CB 1.465 31.114 30.300 -1.085 0.000 1.139 138 R HN 0.730 nan 8.270 nan 0.000 0.457 139 T N 3.524 117.931 114.554 -0.244 0.000 2.744 139 T HA 0.140 4.490 4.350 -0.000 0.000 0.291 139 T C 0.364 175.025 174.700 -0.065 0.000 0.957 139 T CA -0.634 61.385 62.100 -0.134 0.000 1.002 139 T CB 0.403 69.220 68.868 -0.085 0.000 0.919 139 T HN 0.472 nan 8.240 nan 0.000 0.468 140 N N 2.873 121.567 118.700 -0.011 0.000 2.705 140 N HA -0.143 4.597 4.740 -0.000 0.000 0.255 140 N C -0.269 175.284 175.510 0.070 0.000 1.008 140 N CA 0.871 53.947 53.050 0.044 0.000 0.742 140 N CB -0.467 38.036 38.487 0.027 0.000 0.906 140 N HN 0.665 nan 8.380 nan 0.000 0.541 141 E N -0.200 120.075 120.200 0.125 0.000 2.222 141 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 141 E C -2.252 174.531 176.600 0.304 0.000 0.963 141 E CA -1.908 54.606 56.400 0.189 0.000 0.837 141 E CB 0.786 30.575 29.700 0.149 0.000 1.183 141 E HN -0.020 nan 8.360 nan 0.000 0.403 142 P HA -0.056 nan 4.420 nan 0.000 0.262 142 P C -0.447 176.954 177.300 0.168 0.000 1.182 142 P CA 0.578 63.770 63.100 0.153 0.000 0.761 142 P CB 0.497 32.262 31.700 0.108 0.000 0.795 143 S N 2.172 117.865 115.700 -0.011 0.000 2.819 143 S HA 0.409 4.879 4.470 -0.000 0.000 0.299 143 S C 0.983 175.262 174.600 -0.535 0.000 1.192 143 S CA -0.781 57.233 58.200 -0.310 0.000 0.847 143 S CB 0.329 63.388 63.200 -0.235 0.000 1.224 143 S HN 0.351 nan 8.310 nan 0.000 0.537 144 I N -0.801 119.158 120.570 -1.018 0.000 3.176 144 I HA 0.133 4.303 4.170 -0.000 0.000 0.275 144 I C 1.324 177.208 176.117 -0.388 0.000 1.298 144 I CA 1.114 61.957 61.300 -0.761 0.000 1.445 144 I CB -0.880 36.471 38.000 -1.082 0.000 1.075 144 I HN 0.740 nan 8.210 nan 0.000 0.482 145 T N -2.496 111.883 114.554 -0.291 0.000 3.174 145 T HA 0.673 5.023 4.350 -0.000 0.000 0.269 145 T C 1.031 175.680 174.700 -0.085 0.000 1.017 145 T CA 0.061 62.074 62.100 -0.146 0.000 0.899 145 T CB 0.633 69.443 68.868 -0.097 0.000 1.077 145 T HN 0.634 nan 8.240 nan 0.000 0.552 146 G N 1.566 110.309 108.800 -0.094 0.000 4.492 146 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.265 146 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.265 146 G C -0.053 174.847 174.900 -0.000 0.000 1.702 146 G CA -0.125 44.952 45.100 -0.038 0.000 1.266 146 G HN 0.810 nan 8.290 nan 0.000 0.643 147 T N 1.308 115.879 114.554 0.029 0.000 2.879 147 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 147 T C -0.285 174.475 174.700 0.100 0.000 0.993 147 T CA 0.569 62.717 62.100 0.079 0.000 0.975 147 T CB 1.708 70.614 68.868 0.064 0.000 0.981 147 T HN 1.803 nan 8.240 nan 0.000 0.439 148 S N 0.948 116.759 115.700 0.186 0.000 2.636 148 S HA 0.772 5.242 4.470 -0.000 0.000 0.268 148 S C -0.729 174.043 174.600 0.286 0.000 1.159 148 S CA -0.967 57.355 58.200 0.204 0.000 0.815 148 S CB 1.586 64.898 63.200 0.188 0.000 1.130 148 S HN 0.811 nan 8.310 nan 0.000 0.471 149 T N 0.253 114.927 114.554 0.201 0.000 2.824 149 T HA 0.797 5.147 4.350 -0.000 0.000 0.280 149 T C -0.681 174.145 174.700 0.209 0.000 0.995 149 T CA -0.672 61.483 62.100 0.093 0.000 1.009 149 T CB 0.073 68.928 68.868 -0.021 0.000 0.955 149 T HN 1.355 nan 8.240 nan 0.000 0.452 150 F N -0.477 119.500 119.950 0.045 0.000 2.686 150 F HA 0.721 5.248 4.527 0.000 0.000 0.311 150 F C -0.761 175.014 175.800 -0.041 0.000 1.128 150 F CA -1.186 56.836 58.000 0.035 0.000 0.946 150 F CB 0.869 39.945 39.000 0.126 0.000 1.336 150 F HN 0.468 nan 8.300 nan 0.000 0.457 151 T N 1.410 116.034 114.554 0.117 0.000 2.875 151 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 151 T C -0.712 173.923 174.700 -0.108 0.000 0.995 151 T CA -0.591 61.448 62.100 -0.101 0.000 1.060 151 T CB 1.324 70.106 68.868 -0.143 0.000 0.967 151 T HN 0.567 nan 8.240 nan 0.000 0.476 152 Q N 1.635 121.282 119.800 -0.254 0.000 2.241 152 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 152 Q C -1.298 174.341 176.000 -0.602 0.000 0.917 152 Q CA -0.564 55.042 55.803 -0.328 0.000 0.919 152 Q CB 1.420 30.058 28.738 -0.167 0.000 1.237 152 Q HN 0.632 nan 8.270 nan 0.000 0.434 153 Y N 0.623 120.583 120.300 -0.567 0.000 2.364 153 Y HA 0.405 4.955 4.550 -0.000 0.000 0.340 153 Y C -0.958 174.443 175.900 -0.831 0.000 0.975 153 Y CA -0.681 56.948 58.100 -0.784 0.000 1.089 153 Y CB 1.263 38.802 38.460 -1.535 0.000 1.192 153 Y HN 0.545 nan 8.280 nan 0.000 0.454 154 W N 1.240 122.409 121.300 -0.218 0.000 2.656 154 W HA 0.681 5.341 4.660 0.001 0.000 0.327 154 W C -0.825 175.831 176.519 0.229 0.000 1.041 154 W CA -0.674 56.659 57.345 -0.019 0.000 1.229 154 W CB 2.020 31.409 29.460 -0.117 0.000 1.397 154 W HN 0.255 nan 8.180 nan 0.000 0.479 155 S N 1.772 117.848 115.700 0.628 0.000 2.454 155 S HA 0.682 5.152 4.470 -0.000 0.000 0.306 155 S C -0.900 174.027 174.600 0.545 0.000 1.100 155 S CA -0.779 57.779 58.200 0.596 0.000 1.087 155 S CB 1.438 64.977 63.200 0.564 0.000 1.019 155 S HN 0.212 nan 8.310 nan 0.000 0.480 156 V N 3.743 123.936 119.914 0.464 0.000 2.376 156 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 156 V C 0.340 176.529 176.094 0.159 0.000 1.015 156 V CA -0.825 61.638 62.300 0.271 0.000 0.834 156 V CB 1.272 33.104 31.823 0.015 0.000 1.001 156 V HN 0.787 nan 8.190 nan 0.000 0.428 157 R N 2.877 123.369 120.500 -0.015 0.000 2.484 157 R HA 0.091 4.431 4.340 -0.000 0.000 0.293 157 R C 1.098 177.295 176.300 -0.171 0.000 1.023 157 R CA 0.265 56.028 56.100 -0.561 0.000 1.037 157 R CB 0.578 30.590 30.300 -0.480 0.000 0.951 157 R HN 0.749 nan 8.270 nan 0.000 0.418 158 Q N 0.882 120.552 119.800 -0.216 0.000 2.137 158 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 158 Q C -0.106 175.870 176.000 -0.040 0.000 0.960 158 Q CA 0.912 56.681 55.803 -0.056 0.000 0.847 158 Q CB 0.475 29.187 28.738 -0.044 0.000 0.915 158 Q HN 0.471 nan 8.270 nan 0.000 0.448 159 S N 1.873 117.525 115.700 -0.080 0.000 2.543 159 S HA 0.174 4.644 4.470 -0.000 0.000 0.299 159 S C -0.704 173.881 174.600 -0.025 0.000 1.125 159 S CA -0.330 57.847 58.200 -0.038 0.000 1.098 159 S CB 0.454 63.636 63.200 -0.030 0.000 1.063 159 S HN 0.174 nan 8.310 nan 0.000 0.493 160 E N 2.859 123.058 120.200 -0.001 0.000 2.418 160 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 160 E C 0.582 177.219 176.600 0.062 0.000 1.070 160 E CA 0.027 56.447 56.400 0.034 0.000 0.931 160 E CB 0.529 30.231 29.700 0.004 0.000 0.954 160 E HN 0.635 nan 8.360 nan 0.000 0.439 161 R N -0.755 119.815 120.500 0.117 0.000 2.752 161 R HA 0.397 4.737 4.340 -0.000 0.000 0.271 161 R C -0.346 176.088 176.300 0.222 0.000 1.026 161 R CA -0.685 55.500 56.100 0.140 0.000 0.901 161 R CB 0.874 31.247 30.300 0.121 0.000 1.243 161 R HN 0.523 nan 8.270 nan 0.000 0.463 162 T N -2.644 112.035 114.554 0.210 0.000 3.091 162 T HA 0.247 4.597 4.350 -0.000 0.000 0.277 162 T C -0.044 174.796 174.700 0.233 0.000 0.996 162 T CA 0.230 62.505 62.100 0.293 0.000 0.897 162 T CB -0.110 68.900 68.868 0.237 0.000 1.109 162 T HN 0.710 nan 8.240 nan 0.000 0.534 163 S N -0.941 114.754 115.700 -0.008 0.000 2.550 163 S HA 0.885 5.355 4.470 -0.000 0.000 0.270 163 S C -0.207 174.098 174.600 -0.493 0.000 1.145 163 S CA -0.258 57.681 58.200 -0.434 0.000 0.852 163 S CB 1.755 64.834 63.200 -0.202 0.000 1.119 163 S HN 1.304 nan 8.310 nan 0.000 0.465 164 G N 0.491 108.851 108.800 -0.734 0.000 2.339 164 G HA2 0.398 4.358 3.960 -0.000 0.000 0.275 164 G HA3 0.398 4.358 3.960 -0.000 0.000 0.275 164 G C -1.322 173.428 174.900 -0.249 0.000 1.323 164 G CA -0.233 44.669 45.100 -0.329 0.000 0.927 164 G HN 1.075 nan 8.290 nan 0.000 0.486 165 T N 0.177 114.724 114.554 -0.012 0.000 2.824 165 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 165 T C -0.368 174.425 174.700 0.155 0.000 0.993 165 T CA -0.330 61.820 62.100 0.084 0.000 0.967 165 T CB 1.813 70.705 68.868 0.039 0.000 0.960 165 T HN 0.764 nan 8.240 nan 0.000 0.441 166 V N 3.828 123.855 119.914 0.188 0.000 2.350 166 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 166 V C 0.593 176.683 176.094 -0.006 0.000 1.028 166 V CA -0.594 61.775 62.300 0.114 0.000 0.860 166 V CB 1.257 33.134 31.823 0.090 0.000 0.990 166 V HN 0.983 nan 8.190 nan 0.000 0.453 167 T N 5.312 119.847 114.554 -0.033 0.000 3.176 167 T HA 0.107 4.457 4.350 -0.000 0.000 0.301 167 T C 1.412 175.991 174.700 -0.203 0.000 1.115 167 T CA -0.161 61.870 62.100 -0.115 0.000 1.027 167 T CB 0.691 69.498 68.868 -0.102 0.000 1.063 167 T HN 0.426 nan 8.240 nan 0.000 0.669 168 V N 3.036 122.755 119.914 -0.326 0.000 2.392 168 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 168 V C 2.732 178.339 176.094 -0.812 0.000 1.059 168 V CA 2.299 64.232 62.300 -0.612 0.000 1.051 168 V CB -1.051 30.287 31.823 -0.809 0.000 0.658 168 V HN 0.894 nan 8.190 nan 0.000 0.455 169 G N 0.373 108.831 108.800 -0.570 0.000 2.475 169 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 169 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 169 G C 1.402 176.117 174.900 -0.309 0.000 1.125 169 G CA 1.045 45.923 45.100 -0.370 0.000 0.755 169 G HN 0.547 nan 8.290 nan 0.000 0.565 170 N N 0.292 118.780 118.700 -0.353 0.000 2.166 170 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 170 N C 1.840 177.000 175.510 -0.584 0.000 1.019 170 N CA 0.957 53.766 53.050 -0.402 0.000 0.856 170 N CB -0.450 37.773 38.487 -0.440 0.000 0.993 170 N HN 0.473 nan 8.380 nan 0.000 0.426 171 H N -0.333 118.314 119.070 -0.705 0.000 2.333 171 H HA 0.011 4.567 4.556 -0.000 0.000 0.302 171 H C 1.701 176.253 175.328 -1.294 0.000 1.075 171 H CA 0.691 56.036 56.048 -1.171 0.000 1.348 171 H CB -0.316 28.557 29.762 -1.483 0.000 1.393 171 H HN 0.121 nan 8.280 nan 0.000 0.509 172 F N 1.773 121.171 119.950 -0.920 0.000 2.087 172 F HA -0.212 4.316 4.527 0.000 0.000 0.299 172 F C 2.250 177.909 175.800 -0.234 0.000 1.100 172 F CA 0.915 58.620 58.000 -0.492 0.000 1.226 172 F CB -1.291 37.634 39.000 -0.126 0.000 0.983 172 F HN 0.209 nan 8.300 nan 0.000 0.479 173 N N -1.500 117.188 118.700 -0.021 0.000 2.104 173 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 173 N C 1.882 177.378 175.510 -0.024 0.000 1.024 173 N CA 1.159 54.202 53.050 -0.012 0.000 0.853 173 N CB -0.398 38.062 38.487 -0.044 0.000 1.008 173 N HN 0.223 nan 8.380 nan 0.000 0.424 174 Y N 0.446 120.627 120.300 -0.199 0.000 2.133 174 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 174 Y C 1.695 177.663 175.900 0.114 0.000 1.134 174 Y CA 1.376 59.420 58.100 -0.093 0.000 1.133 174 Y CB -0.154 38.199 38.460 -0.179 0.000 0.987 174 Y HN 0.150 nan 8.280 nan 0.000 0.502 175 W N -0.004 121.344 121.300 0.081 0.000 2.350 175 W HA -0.139 4.520 4.660 -0.001 0.000 0.289 175 W C 2.604 179.083 176.519 -0.066 0.000 1.215 175 W CA 1.202 58.499 57.345 -0.081 0.000 1.236 175 W CB -1.601 27.438 29.460 -0.702 0.000 1.130 175 W HN 0.240 nan 8.180 nan 0.000 0.541 176 A N 0.291 123.220 122.820 0.181 0.000 2.076 176 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 176 A C 1.937 179.503 177.584 -0.030 0.000 1.160 176 A CA 1.386 53.488 52.037 0.107 0.000 0.653 176 A CB -0.768 18.279 19.000 0.079 0.000 0.801 176 A HN 0.420 nan 8.150 nan 0.000 0.455 177 Q N -1.347 118.353 119.800 -0.167 0.000 2.500 177 Q HA -0.120 4.220 4.340 -0.000 0.000 0.213 177 Q C -0.089 175.544 176.000 -0.611 0.000 0.974 177 Q CA 1.006 56.545 55.803 -0.439 0.000 0.918 177 Q CB -0.069 28.256 28.738 -0.688 0.000 0.980 177 Q HN 0.955 nan 8.270 nan 0.000 0.505 178 H N -2.075 117.037 119.070 0.071 0.000 2.767 178 H HA 0.274 4.830 4.556 -0.000 0.000 0.235 178 H C 0.566 176.053 175.328 0.265 0.000 1.256 178 H CA 0.204 56.352 56.048 0.166 0.000 0.957 178 H CB 1.076 30.985 29.762 0.245 0.000 2.117 178 H HN 0.261 nan 8.280 nan 0.000 0.602 179 G N 0.521 109.449 108.800 0.213 0.000 2.195 179 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 179 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 179 G C 0.113 175.114 174.900 0.168 0.000 0.984 179 G CA -0.203 45.013 45.100 0.194 0.000 0.633 179 G HN 0.387 nan 8.290 nan 0.000 0.525 180 F N 3.092 122.989 119.950 -0.089 0.000 2.541 180 F HA 0.531 5.059 4.527 0.001 0.000 0.378 180 F C 1.178 176.857 175.800 -0.200 0.000 1.068 180 F CA 0.518 58.334 58.000 -0.308 0.000 1.199 180 F CB 0.462 39.117 39.000 -0.575 0.000 1.091 180 F HN 0.251 nan 8.300 nan 0.000 0.555 181 G N 3.542 111.893 108.800 -0.748 0.000 2.494 181 G HA2 0.270 4.230 3.960 -0.000 0.000 0.270 181 G HA3 0.270 4.230 3.960 -0.000 0.000 0.270 181 G C -0.460 173.886 174.900 -0.923 0.000 1.423 181 G CA 0.097 44.807 45.100 -0.649 0.000 1.055 181 G HN 0.712 nan 8.290 nan 0.000 0.536 182 D N -2.768 117.155 120.400 -0.796 0.000 2.567 182 D HA -0.004 4.636 4.640 -0.000 0.000 0.268 182 D C 0.570 176.117 176.300 -1.255 0.000 1.448 182 D CA 0.105 53.445 54.000 -1.100 0.000 0.811 182 D CB -0.486 39.959 40.800 -0.593 0.000 1.192 182 D HN 0.273 nan 8.370 nan 0.000 0.488 183 S N 0.893 116.105 115.700 -0.814 0.000 3.483 183 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 183 S C -0.296 174.029 174.600 -0.459 0.000 1.289 183 S CA -0.737 57.135 58.200 -0.546 0.000 0.938 183 S CB -1.025 61.985 63.200 -0.317 0.000 1.453 183 S HN 0.055 nan 8.310 nan 0.000 0.494 184 Y N 2.371 122.585 120.300 -0.143 0.000 2.526 184 Y HA 0.258 4.808 4.550 -0.000 0.000 0.330 184 Y C 1.261 177.119 175.900 -0.070 0.000 1.156 184 Y CA -0.637 57.409 58.100 -0.090 0.000 1.419 184 Y CB 0.257 38.708 38.460 -0.014 0.000 1.250 184 Y HN 0.528 nan 8.280 nan 0.000 0.540 185 N N 1.801 120.536 118.700 0.058 0.000 2.669 185 N HA 0.189 4.929 4.740 -0.000 0.000 0.306 185 N C -0.355 175.116 175.510 -0.065 0.000 1.352 185 N CA -0.543 52.471 53.050 -0.060 0.000 0.886 185 N CB 0.272 38.641 38.487 -0.197 0.000 1.107 185 N HN 0.395 nan 8.380 nan 0.000 0.534 186 F N 0.494 120.368 119.950 -0.126 0.000 2.532 186 F HA 0.311 4.837 4.527 -0.001 0.000 0.323 186 F C 0.181 175.937 175.800 -0.074 0.000 1.234 186 F CA -0.458 57.388 58.000 -0.258 0.000 1.323 186 F CB 0.101 38.671 39.000 -0.716 0.000 1.183 186 F HN 0.341 nan 8.300 nan 0.000 0.589 187 Q N 2.200 122.195 119.800 0.324 0.000 2.313 187 Q HA 0.597 4.937 4.340 -0.000 0.000 0.255 187 Q C -2.050 174.243 176.000 0.488 0.000 0.944 187 Q CA -0.792 55.208 55.803 0.329 0.000 0.881 187 Q CB 2.234 31.163 28.738 0.317 0.000 1.375 187 Q HN 1.028 nan 8.270 nan 0.000 0.422 188 V N 0.551 120.720 119.914 0.425 0.000 3.159 188 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 188 V C -1.077 175.215 176.094 0.330 0.000 1.190 188 V CA -1.192 61.339 62.300 0.385 0.000 1.037 188 V CB 2.094 34.104 31.823 0.311 0.000 1.060 188 V HN 0.897 nan 8.190 nan 0.000 0.437 189 M N 3.038 122.813 119.600 0.291 0.000 2.063 189 M HA 0.846 5.326 4.480 -0.000 0.000 0.348 189 M C -0.242 176.214 176.300 0.260 0.000 1.180 189 M CA -0.129 55.324 55.300 0.255 0.000 1.059 189 M CB 0.023 32.795 32.600 0.286 0.000 1.544 189 M HN 1.338 nan 8.290 nan 0.000 0.447 190 A N 4.313 127.251 122.820 0.197 0.000 2.384 190 A HA 0.916 5.236 4.320 -0.000 0.000 0.312 190 A C -1.429 176.259 177.584 0.173 0.000 1.113 190 A CA -0.754 51.364 52.037 0.136 0.000 0.779 190 A CB 1.608 20.637 19.000 0.048 0.000 1.307 190 A HN 0.595 nan 8.150 nan 0.000 0.436 191 V N 1.130 121.138 119.914 0.158 0.000 2.540 191 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 191 V C -0.179 175.856 176.094 -0.098 0.000 1.035 191 V CA -0.405 61.970 62.300 0.125 0.000 0.873 191 V CB 1.472 33.486 31.823 0.317 0.000 0.992 191 V HN 1.007 nan 8.190 nan 0.000 0.428 192 E N 3.464 123.521 120.200 -0.238 0.000 2.288 192 E HA 0.855 5.205 4.350 -0.000 0.000 0.268 192 E C -0.978 175.024 176.600 -0.998 0.000 0.885 192 E CA -0.586 55.460 56.400 -0.591 0.000 0.767 192 E CB 2.291 31.928 29.700 -0.105 0.000 1.220 192 E HN 0.894 nan 8.360 nan 0.000 0.427 193 A N 2.604 124.415 122.820 -1.682 0.000 2.594 193 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 193 A C -1.020 176.087 177.584 -0.795 0.000 1.105 193 A CA -0.683 50.594 52.037 -1.266 0.000 0.694 193 A CB 0.576 18.758 19.000 -1.363 0.000 1.291 193 A HN 0.737 nan 8.150 nan 0.000 0.410 194 F N -0.852 118.888 119.950 -0.350 0.000 2.974 194 F HA 0.496 5.023 4.527 -0.000 0.000 0.357 194 F C 0.291 176.058 175.800 -0.056 0.000 1.114 194 F CA 0.203 58.101 58.000 -0.170 0.000 1.099 194 F CB -0.017 38.875 39.000 -0.181 0.000 1.205 194 F HN 0.774 nan 8.300 nan 0.000 0.535 195 S N -0.357 115.227 115.700 -0.193 0.000 2.565 195 S HA 0.783 5.253 4.470 -0.000 0.000 0.269 195 S C -0.141 174.480 174.600 0.035 0.000 1.153 195 S CA -0.399 57.800 58.200 -0.001 0.000 0.835 195 S CB 1.366 64.586 63.200 0.033 0.000 1.122 195 S HN 1.620 nan 8.310 nan 0.000 0.462 196 G N 1.228 110.086 108.800 0.098 0.000 2.642 196 G HA2 0.229 4.189 3.960 -0.000 0.000 0.231 196 G HA3 0.229 4.189 3.960 -0.000 0.000 0.231 196 G C -0.166 174.834 174.900 0.166 0.000 1.338 196 G CA 0.075 45.232 45.100 0.095 0.000 0.883 196 G HN 2.379 nan 8.290 nan 0.000 0.570 197 S N -1.081 114.618 115.700 -0.003 0.000 2.599 197 S HA 1.035 5.505 4.470 -0.000 0.000 0.287 197 S C 0.117 174.251 174.600 -0.778 0.000 1.105 197 S CA 0.564 58.569 58.200 -0.326 0.000 0.899 197 S CB 2.085 65.140 63.200 -0.242 0.000 1.100 197 S HN 2.749 nan 8.310 nan 0.000 0.482 198 G N 0.199 107.991 108.800 -1.680 0.000 2.495 198 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 198 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 198 G C -1.201 172.654 174.900 -1.741 0.000 1.397 198 G CA -0.163 43.882 45.100 -1.758 0.000 0.790 198 G HN 1.728 nan 8.290 nan 0.000 0.486 199 S N -1.589 113.514 115.700 -0.995 0.000 2.588 199 S HA 0.974 5.444 4.470 -0.000 0.000 0.275 199 S C -0.549 174.088 174.600 0.060 0.000 1.130 199 S CA 0.001 57.985 58.200 -0.360 0.000 0.855 199 S CB 1.946 65.027 63.200 -0.198 0.000 1.116 199 S HN 2.495 nan 8.310 nan 0.000 0.472 200 A N 0.638 123.639 122.820 0.303 0.000 2.574 200 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 200 A C -0.760 176.961 177.584 0.228 0.000 1.062 200 A CA -0.535 51.722 52.037 0.367 0.000 0.686 200 A CB 1.583 20.961 19.000 0.630 0.000 1.285 200 A HN 1.500 nan 8.150 nan 0.000 0.403 201 S N 0.850 116.631 115.700 0.135 0.000 2.672 201 S HA 0.702 5.172 4.470 -0.000 0.000 0.291 201 S C -1.357 173.217 174.600 -0.043 0.000 1.145 201 S CA -0.373 57.846 58.200 0.032 0.000 1.013 201 S CB 1.039 64.266 63.200 0.044 0.000 1.017 201 S HN 1.290 nan 8.310 nan 0.000 0.487 202 V N 3.423 123.188 119.914 -0.248 0.000 2.709 202 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 202 V C -0.147 175.836 176.094 -0.185 0.000 1.062 202 V CA -0.768 61.361 62.300 -0.285 0.000 0.901 202 V CB 1.997 33.391 31.823 -0.716 0.000 1.003 202 V HN 0.819 nan 8.190 nan 0.000 0.425 203 S N 3.045 118.746 115.700 0.001 0.000 2.482 203 S HA 0.860 5.330 4.470 -0.000 0.000 0.303 203 S C -1.003 173.689 174.600 0.154 0.000 1.091 203 S CA -0.412 57.829 58.200 0.070 0.000 1.057 203 S CB 1.488 64.725 63.200 0.062 0.000 1.031 203 S HN 0.548 nan 8.310 nan 0.000 0.485 204 V N 3.828 123.847 119.914 0.175 0.000 2.735 204 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 204 V C -0.175 176.032 176.094 0.188 0.000 1.061 204 V CA -0.626 61.809 62.300 0.225 0.000 0.913 204 V CB 1.690 33.650 31.823 0.227 0.000 1.005 204 V HN 1.059 nan 8.190 nan 0.000 0.428 205 S N 0.000 115.853 115.700 0.255 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.364 58.200 0.273 0.000 1.107 205 S CB 0.000 63.309 63.200 0.183 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517