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_C 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 0.000 175.559 175.510 0.082 0.000 1.280 25 N CA 0.000 53.085 53.050 0.058 0.000 0.885 25 N CB 0.000 38.505 38.487 0.030 0.000 1.341 26 P HA 0.108 nan 4.420 nan 0.000 0.263 26 P C 0.872 178.283 177.300 0.184 0.000 1.175 26 P CA 1.077 64.245 63.100 0.114 0.000 0.761 26 P CB 0.119 31.879 31.700 0.100 0.000 0.794 27 G N 2.889 111.838 108.800 0.248 0.000 2.200 27 G HA2 -0.203 3.757 3.960 0.001 0.000 0.267 27 G HA3 -0.203 3.757 3.960 0.001 0.000 0.267 27 G C 0.905 176.135 174.900 0.549 0.000 0.993 27 G CA 0.754 46.103 45.100 0.414 0.000 0.701 27 G HN 1.135 nan 8.290 nan 0.000 0.524 28 G N -1.017 107.990 108.800 0.345 0.000 2.176 28 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 28 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 28 G C 0.441 175.506 174.900 0.275 0.000 1.024 28 G CA 0.232 45.530 45.100 0.331 0.000 0.755 28 G HN 1.351 nan 8.290 nan 0.000 0.507 29 I N 0.857 121.412 120.570 -0.026 0.000 2.826 29 I HA 0.157 4.328 4.170 0.001 0.000 0.295 29 I C 0.956 176.962 176.117 -0.186 0.000 1.213 29 I CA 1.398 62.404 61.300 -0.491 0.000 1.436 29 I CB 0.592 38.339 38.000 -0.422 0.000 1.348 29 I HN 0.410 nan 8.210 nan 0.000 0.570 30 D N 4.345 124.648 120.400 -0.163 0.000 2.615 30 D HA 0.078 4.718 4.640 0.001 0.000 0.274 30 D C -0.689 175.658 176.300 0.079 0.000 1.512 30 D CA -0.275 53.731 54.000 0.010 0.000 0.803 30 D CB -0.105 40.752 40.800 0.095 0.000 1.182 30 D HN 0.324 nan 8.370 nan 0.000 0.473 31 Y N 0.504 120.709 120.300 -0.159 0.000 2.470 31 Y HA 0.555 5.105 4.550 0.001 0.000 0.341 31 Y C -1.746 174.030 175.900 -0.206 0.000 1.021 31 Y CA -1.119 56.895 58.100 -0.142 0.000 1.025 31 Y CB 2.188 40.603 38.460 -0.075 0.000 1.266 31 Y HN -0.140 nan 8.280 nan 0.000 0.448 32 V N 5.656 125.075 119.914 -0.826 0.000 2.357 32 V HA 0.330 4.451 4.120 0.001 0.000 0.284 32 V C -0.617 174.920 176.094 -0.928 0.000 1.018 32 V CA -0.801 61.060 62.300 -0.732 0.000 0.841 32 V CB 1.277 32.619 31.823 -0.802 0.000 0.991 32 V HN 0.686 nan 8.190 nan 0.000 0.437 33 Q N 4.279 123.733 119.800 -0.577 0.000 2.294 33 Q HA 0.368 4.709 4.340 0.001 0.000 0.257 33 Q C -0.513 175.207 176.000 -0.466 0.000 0.955 33 Q CA 0.351 55.870 55.803 -0.473 0.000 0.936 33 Q CB 0.784 29.381 28.738 -0.234 0.000 1.188 33 Q HN 0.726 nan 8.270 nan 0.000 0.420 34 N N 4.371 122.870 118.700 -0.336 0.000 2.675 34 N HA 0.093 4.834 4.740 0.001 0.000 0.254 34 N C -2.340 173.126 175.510 -0.073 0.000 1.224 34 N CA -0.391 52.514 53.050 -0.242 0.000 0.777 34 N CB 0.240 38.673 38.487 -0.090 0.000 1.256 34 N HN 0.591 nan 8.380 nan 0.000 0.531 35 Y N 3.741 123.947 120.300 -0.156 0.000 2.417 35 Y HA 0.383 4.934 4.550 0.001 0.000 0.336 35 Y C 0.192 176.096 175.900 0.007 0.000 0.961 35 Y CA -0.385 57.683 58.100 -0.054 0.000 1.215 35 Y CB 0.311 38.759 38.460 -0.019 0.000 1.120 35 Y HN 0.455 nan 8.280 nan 0.000 0.499 36 N N 2.859 121.281 118.700 -0.463 0.000 2.747 36 N HA -0.182 4.558 4.740 0.001 0.000 0.249 36 N C 1.194 176.604 175.510 -0.167 0.000 1.107 36 N CA 1.059 53.885 53.050 -0.373 0.000 0.707 36 N CB -1.144 37.026 38.487 -0.529 0.000 1.054 36 N HN 0.977 nan 8.380 nan 0.000 0.555 37 G N 0.978 109.706 108.800 -0.121 0.000 2.462 37 G HA2 -0.295 3.666 3.960 0.001 0.000 0.220 37 G HA3 -0.295 3.666 3.960 0.001 0.000 0.220 37 G C 1.249 176.124 174.900 -0.041 0.000 1.121 37 G CA 1.242 46.297 45.100 -0.074 0.000 0.758 37 G HN 0.673 nan 8.290 nan 0.000 0.559 38 D N 1.167 121.542 120.400 -0.041 0.000 2.221 38 D HA -0.163 4.478 4.640 0.001 0.000 0.204 38 D C 2.433 178.697 176.300 -0.060 0.000 0.982 38 D CA 1.587 55.569 54.000 -0.030 0.000 0.857 38 D CB -0.660 40.124 40.800 -0.027 0.000 0.934 38 D HN 0.475 nan 8.370 nan 0.000 0.475 39 V N -2.654 117.196 119.914 -0.107 0.000 3.541 39 V HA 0.466 4.587 4.120 0.001 0.000 0.267 39 V C 1.774 177.759 176.094 -0.181 0.000 1.213 39 V CA 0.650 62.895 62.300 -0.092 0.000 1.149 39 V CB -0.179 31.629 31.823 -0.025 0.000 0.822 39 V HN 0.257 nan 8.190 nan 0.000 0.462 40 A N -0.115 122.496 122.820 -0.348 0.000 2.564 40 A HA 0.372 4.692 4.320 0.001 0.000 0.279 40 A C 0.813 178.336 177.584 -0.102 0.000 1.232 40 A CA 0.489 52.238 52.037 -0.481 0.000 0.950 40 A CB -0.403 17.704 19.000 -1.489 0.000 1.138 40 A HN 0.627 nan 8.150 nan 0.000 0.526 41 D N -1.189 119.198 120.400 -0.022 0.000 2.701 41 D HA -0.235 4.406 4.640 0.001 0.000 0.235 41 D C -0.395 175.979 176.300 0.123 0.000 1.155 41 D CA 0.556 54.582 54.000 0.043 0.000 0.649 41 D CB -1.858 38.965 40.800 0.039 0.000 1.050 41 D HN 0.416 nan 8.370 nan 0.000 0.425 42 F N 1.453 121.387 119.950 -0.027 0.000 2.502 42 F HA 0.366 4.894 4.527 0.001 0.000 0.371 42 F C 0.026 175.888 175.800 0.104 0.000 1.083 42 F CA 0.017 58.044 58.000 0.044 0.000 1.174 42 F CB 0.471 39.464 39.000 -0.012 0.000 1.096 42 F HN -0.042 nan 8.300 nan 0.000 0.545 43 Q N 7.144 126.757 119.800 -0.312 0.000 2.394 43 Q HA 0.388 4.728 4.340 0.001 0.000 0.273 43 Q C -1.369 174.393 176.000 -0.398 0.000 1.089 43 Q CA -0.648 54.919 55.803 -0.395 0.000 0.812 43 Q CB 2.564 31.194 28.738 -0.181 0.000 1.353 43 Q HN 0.788 nan 8.270 nan 0.000 0.438 44 Y N -1.335 118.705 120.300 -0.433 0.000 2.625 44 Y HA 0.727 5.278 4.550 0.001 0.000 0.338 44 Y C -1.067 174.760 175.900 -0.121 0.000 1.123 44 Y CA -1.159 56.793 58.100 -0.247 0.000 1.046 44 Y CB 1.720 39.955 38.460 -0.374 0.000 1.299 44 Y HN 0.482 nan 8.280 nan 0.000 0.464 45 N N 1.403 120.164 118.700 0.102 0.000 2.581 45 N HA 0.177 4.917 4.740 0.001 0.000 0.279 45 N C -0.310 175.291 175.510 0.153 0.000 1.124 45 N CA -0.274 52.801 53.050 0.042 0.000 0.833 45 N CB 1.559 40.043 38.487 -0.005 0.000 1.338 45 N HN 1.015 nan 8.380 nan 0.000 0.533 46 E N 1.873 122.190 120.200 0.195 0.000 2.077 46 E HA -0.104 4.246 4.350 0.001 0.000 0.193 46 E C 1.488 178.128 176.600 0.066 0.000 0.989 46 E CA 1.420 57.893 56.400 0.121 0.000 0.800 46 E CB 0.105 29.863 29.700 0.096 0.000 0.746 46 E HN 0.753 nan 8.360 nan 0.000 0.452 47 G N 0.646 109.480 108.800 0.057 0.000 2.422 47 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 47 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 47 G C 1.510 176.436 174.900 0.042 0.000 1.146 47 G CA 0.816 45.940 45.100 0.041 0.000 0.769 47 G HN 0.339 nan 8.290 nan 0.000 0.547 48 A N -0.284 122.563 122.820 0.046 0.000 2.178 48 A HA 0.467 4.788 4.320 0.001 0.000 0.211 48 A C 2.001 179.623 177.584 0.064 0.000 1.157 48 A CA 1.258 53.323 52.037 0.047 0.000 0.780 48 A CB -0.418 18.603 19.000 0.036 0.000 0.828 48 A HN 1.577 nan 8.150 nan 0.000 0.476 49 G N 0.385 109.231 108.800 0.078 0.000 2.273 49 G HA2 -0.194 3.766 3.960 0.001 0.000 0.280 49 G HA3 -0.194 3.766 3.960 0.001 0.000 0.280 49 G C 0.306 175.287 174.900 0.136 0.000 1.047 49 G CA 0.917 46.075 45.100 0.096 0.000 0.869 49 G HN 1.531 nan 8.290 nan 0.000 0.502 50 T N -2.113 112.532 114.554 0.152 0.000 2.908 50 T HA 0.836 5.187 4.350 0.001 0.000 0.290 50 T C -0.507 174.358 174.700 0.275 0.000 1.034 50 T CA -0.325 61.857 62.100 0.136 0.000 1.010 50 T CB 2.767 71.674 68.868 0.064 0.000 1.068 50 T HN 1.594 nan 8.240 nan 0.000 0.481 51 Y N -1.434 118.957 120.300 0.152 0.000 2.656 51 Y HA 0.785 5.335 4.550 0.001 0.000 0.334 51 Y C -0.761 175.255 175.900 0.193 0.000 1.179 51 Y CA -1.148 57.057 58.100 0.174 0.000 1.050 51 Y CB 1.072 39.740 38.460 0.347 0.000 1.308 51 Y HN 1.002 nan 8.280 nan 0.000 0.456 52 T N -0.506 114.270 114.554 0.370 0.000 2.906 52 T HA 0.832 5.183 4.350 0.001 0.000 0.295 52 T C -0.619 174.362 174.700 0.469 0.000 1.075 52 T CA -0.391 61.892 62.100 0.305 0.000 1.005 52 T CB 1.222 70.180 68.868 0.148 0.000 1.136 52 T HN 1.662 nan 8.240 nan 0.000 0.498 53 C N -0.978 118.587 119.300 0.442 0.000 3.288 53 C HA 1.052 5.512 4.460 0.001 0.000 0.318 53 C C -0.036 175.195 174.990 0.401 0.000 1.356 53 C CA -0.460 58.817 59.018 0.432 0.000 1.359 53 C CB 1.044 29.078 27.740 0.491 0.000 1.688 53 C HN 1.545 nan 8.230 nan 0.000 0.467 54 G N 0.307 109.310 108.800 0.339 0.000 2.734 54 G HA2 0.718 4.679 3.960 0.001 0.000 0.293 54 G HA3 0.718 4.679 3.960 0.001 0.000 0.293 54 G C -1.464 173.569 174.900 0.222 0.000 1.422 54 G CA -0.329 44.874 45.100 0.173 0.000 1.177 54 G HN 1.698 nan 8.290 nan 0.000 0.565 55 W N 1.202 122.502 121.300 -0.001 0.000 3.029 55 W HA 0.848 5.508 4.660 0.001 0.000 0.339 55 W C -1.541 174.992 176.519 0.024 0.000 1.198 55 W CA -1.353 55.989 57.345 -0.005 0.000 1.148 55 W CB 2.300 31.831 29.460 0.118 0.000 1.451 55 W HN 0.479 nan 8.180 nan 0.000 0.564 56 D N 0.802 121.332 120.400 0.216 0.000 2.296 56 D HA 0.443 5.084 4.640 0.001 0.000 0.224 56 D C -0.408 175.979 176.300 0.145 0.000 1.324 56 D CA 0.440 54.503 54.000 0.106 0.000 0.940 56 D CB 0.782 41.580 40.800 -0.004 0.000 1.492 56 D HN 1.049 nan 8.370 nan 0.000 0.531 57 G N 0.337 109.253 108.800 0.193 0.000 2.315 57 G HA2 0.351 4.311 3.960 0.001 0.000 0.294 57 G HA3 0.351 4.311 3.960 0.001 0.000 0.294 57 G C -0.638 174.358 174.900 0.159 0.000 1.300 57 G CA -0.487 44.704 45.100 0.152 0.000 0.843 57 G HN 0.090 nan 8.290 nan 0.000 0.527 58 S N -0.095 115.682 115.700 0.128 0.000 2.741 58 S HA 0.404 4.874 4.470 0.001 0.000 0.247 58 S C 0.095 174.772 174.600 0.129 0.000 1.050 58 S CA -0.053 58.219 58.200 0.120 0.000 1.025 58 S CB 0.765 64.020 63.200 0.092 0.000 0.897 58 S HN 0.662 nan 8.310 nan 0.000 0.508 59 T N 2.549 117.192 114.554 0.148 0.000 2.797 59 T HA 0.291 4.641 4.350 0.001 0.000 0.279 59 T C -0.559 174.252 174.700 0.186 0.000 0.991 59 T CA -0.554 61.632 62.100 0.144 0.000 0.979 59 T CB 1.393 70.327 68.868 0.109 0.000 0.943 59 T HN 0.182 nan 8.240 nan 0.000 0.444 60 D N 2.562 123.066 120.400 0.174 0.000 2.390 60 D HA 0.376 5.016 4.640 0.001 0.000 0.249 60 D C -0.536 175.865 176.300 0.167 0.000 1.144 60 D CA -0.072 54.029 54.000 0.168 0.000 0.880 60 D CB 0.231 41.169 40.800 0.231 0.000 1.182 60 D HN 0.386 nan 8.370 nan 0.000 0.451 61 F N 1.398 121.365 119.950 0.029 0.000 2.599 61 F HA 0.726 5.254 4.527 0.001 0.000 0.311 61 F C -1.685 174.111 175.800 -0.006 0.000 1.076 61 F CA -1.213 56.758 58.000 -0.048 0.000 0.937 61 F CB 1.242 40.141 39.000 -0.169 0.000 1.282 61 F HN 0.041 nan 8.300 nan 0.000 0.460 62 V N 3.312 123.322 119.914 0.160 0.000 2.524 62 V HA 0.666 4.786 4.120 0.001 0.000 0.297 62 V C -0.807 175.205 176.094 -0.136 0.000 1.035 62 V CA -0.552 61.700 62.300 -0.081 0.000 0.867 62 V CB 1.394 33.071 31.823 -0.244 0.000 1.004 62 V HN 1.026 nan 8.190 nan 0.000 0.426 63 V N 1.742 121.495 119.914 -0.269 0.000 2.962 63 V HA 1.162 5.283 4.120 0.001 0.000 0.313 63 V C 0.057 175.708 176.094 -0.737 0.000 1.099 63 V CA 0.198 62.039 62.300 -0.764 0.000 0.971 63 V CB 1.604 32.594 31.823 -1.388 0.000 1.028 63 V HN 1.369 nan 8.190 nan 0.000 0.430 64 G N 1.717 109.967 108.800 -0.915 0.000 2.336 64 G HA2 0.456 4.416 3.960 0.001 0.000 0.286 64 G HA3 0.456 4.416 3.960 0.001 0.000 0.286 64 G C -2.107 172.527 174.900 -0.444 0.000 1.269 64 G CA -0.555 43.984 45.100 -0.936 0.000 0.873 64 G HN 0.991 nan 8.290 nan 0.000 0.494 65 L N 0.000 121.131 121.223 -0.154 0.000 2.388 65 L HA 0.856 5.196 4.340 0.001 0.000 0.264 65 L C 0.746 177.574 176.870 -0.070 0.000 0.998 65 L CA 0.005 54.813 54.840 -0.053 0.000 0.817 65 L CB 2.035 44.135 42.059 0.068 0.000 1.338 65 L HN 1.434 nan 8.230 nan 0.000 0.414 66 G N 0.186 108.858 108.800 -0.213 0.000 2.586 66 G HA2 0.215 4.175 3.960 0.001 0.000 0.105 66 G HA3 0.215 4.175 3.960 0.001 0.000 0.105 66 G C -2.357 172.205 174.900 -0.564 0.000 1.129 66 G CA -0.467 44.329 45.100 -0.506 0.000 1.127 66 G HN 0.399 nan 8.290 nan 0.000 0.532 67 W N 1.507 122.924 121.300 0.196 0.000 2.785 67 W HA 0.449 5.109 4.660 0.001 0.000 0.333 67 W C 1.159 177.664 176.519 -0.023 0.000 1.062 67 W CA 0.062 57.481 57.345 0.123 0.000 1.233 67 W CB 2.025 31.540 29.460 0.092 0.000 1.413 67 W HN 0.711 nan 8.180 nan 0.000 0.489 68 S N 0.503 116.276 115.700 0.122 0.000 2.447 68 S HA -0.044 4.427 4.470 0.001 0.000 0.233 68 S C 0.626 175.232 174.600 0.009 0.000 1.006 68 S CA 0.843 58.960 58.200 -0.140 0.000 0.957 68 S CB -0.188 63.039 63.200 0.044 0.000 0.773 68 S HN 0.336 nan 8.310 nan 0.000 0.507 69 T N 2.076 116.715 114.554 0.142 0.000 2.815 69 T HA 0.646 4.996 4.350 0.001 0.000 0.289 69 T C 0.337 175.142 174.700 0.174 0.000 1.000 69 T CA -0.486 61.702 62.100 0.146 0.000 0.958 69 T CB 1.404 70.349 68.868 0.128 0.000 0.944 69 T HN 0.368 nan 8.240 nan 0.000 0.442 70 G N 1.815 110.724 108.800 0.181 0.000 2.544 70 G HA2 0.582 4.543 3.960 0.001 0.000 0.242 70 G HA3 0.582 4.543 3.960 0.001 0.000 0.242 70 G C -0.401 174.459 174.900 -0.068 0.000 1.247 70 G CA -0.284 44.875 45.100 0.100 0.000 0.840 70 G HN 1.010 nan 8.290 nan 0.000 0.578 71 A N -0.139 122.536 122.820 -0.242 0.000 2.593 71 A HA 0.770 5.091 4.320 0.001 0.000 0.290 71 A C 0.336 177.727 177.584 -0.321 0.000 1.126 71 A CA -0.044 51.832 52.037 -0.267 0.000 0.695 71 A CB 0.890 19.791 19.000 -0.166 0.000 1.290 71 A HN 1.973 nan 8.150 nan 0.000 0.414 72 A N 0.974 123.671 122.820 -0.205 0.000 3.004 72 A HA 0.429 4.749 4.320 0.001 0.000 0.252 72 A C 0.761 178.151 177.584 -0.324 0.000 1.802 72 A CA 0.131 51.970 52.037 -0.329 0.000 1.424 72 A CB -1.220 17.724 19.000 -0.093 0.000 1.005 72 A HN 0.729 nan 8.150 nan 0.000 0.631 73 R N -0.331 119.937 120.500 -0.388 0.000 2.532 73 R HA 0.532 4.872 4.340 0.001 0.000 0.272 73 R C -1.472 174.646 176.300 -0.304 0.000 1.032 73 R CA -0.896 54.995 56.100 -0.348 0.000 1.089 73 R CB 0.650 30.652 30.300 -0.497 0.000 1.098 73 R HN 0.115 nan 8.270 nan 0.000 0.526 74 D N 1.504 121.779 120.400 -0.209 0.000 2.277 74 D HA 0.272 4.912 4.640 0.001 0.000 0.249 74 D C -0.288 175.962 176.300 -0.082 0.000 1.134 74 D CA -0.053 53.871 54.000 -0.127 0.000 0.863 74 D CB 1.030 41.789 40.800 -0.068 0.000 1.143 74 D HN 0.389 nan 8.370 nan 0.000 0.458 75 I N 1.792 122.358 120.570 -0.006 0.000 2.339 75 I HA 0.168 4.338 4.170 0.001 0.000 0.290 75 I C 0.249 176.511 176.117 0.240 0.000 0.994 75 I CA -0.384 61.002 61.300 0.144 0.000 1.191 75 I CB 1.578 39.697 38.000 0.199 0.000 1.343 75 I HN 0.032 nan 8.210 nan 0.000 0.458 76 T N 5.972 120.680 114.554 0.256 0.000 2.794 76 T HA 0.564 4.915 4.350 0.001 0.000 0.280 76 T C -0.912 173.956 174.700 0.281 0.000 0.987 76 T CA -0.384 61.839 62.100 0.206 0.000 0.993 76 T CB 0.833 69.767 68.868 0.110 0.000 0.939 76 T HN 0.458 nan 8.240 nan 0.000 0.449 77 Y N -0.225 120.144 120.300 0.115 0.000 2.562 77 Y HA 0.822 5.372 4.550 0.001 0.000 0.345 77 Y C -0.675 175.272 175.900 0.078 0.000 1.045 77 Y CA -1.315 56.849 58.100 0.107 0.000 1.028 77 Y CB 1.526 40.060 38.460 0.123 0.000 1.297 77 Y HN 0.511 nan 8.280 nan 0.000 0.463 78 S N 1.632 117.381 115.700 0.082 0.000 2.614 78 S HA 0.904 5.375 4.470 0.001 0.000 0.288 78 S C -1.457 173.222 174.600 0.132 0.000 1.137 78 S CA 0.017 58.225 58.200 0.013 0.000 0.992 78 S CB 0.744 63.941 63.200 -0.005 0.000 1.026 78 S HN 1.419 nan 8.310 nan 0.000 0.486 79 A N 3.159 126.081 122.820 0.170 0.000 2.475 79 A HA 0.788 5.109 4.320 0.001 0.000 0.301 79 A C -0.546 177.141 177.584 0.173 0.000 1.059 79 A CA -0.682 51.465 52.037 0.184 0.000 0.710 79 A CB 1.698 20.855 19.000 0.262 0.000 1.288 79 A HN 0.623 nan 8.150 nan 0.000 0.408 80 T N 1.935 116.583 114.554 0.157 0.000 2.749 80 T HA 0.501 4.851 4.350 0.001 0.000 0.287 80 T C -1.376 173.483 174.700 0.265 0.000 0.970 80 T CA 0.296 62.496 62.100 0.166 0.000 0.980 80 T CB 0.159 69.086 68.868 0.099 0.000 0.924 80 T HN 0.522 nan 8.240 nan 0.000 0.456 81 Y N 3.914 124.288 120.300 0.123 0.000 2.322 81 Y HA 0.404 4.954 4.550 0.001 0.000 0.324 81 Y C -1.001 174.979 175.900 0.133 0.000 1.027 81 Y CA -1.280 56.924 58.100 0.174 0.000 1.179 81 Y CB 0.910 39.492 38.460 0.203 0.000 1.136 81 Y HN 0.494 nan 8.280 nan 0.000 0.449 82 N N 5.176 123.720 118.700 -0.259 0.000 2.626 82 N HA 0.493 5.234 4.740 0.001 0.000 0.249 82 N C -0.558 174.695 175.510 -0.428 0.000 1.021 82 N CA 0.080 52.950 53.050 -0.300 0.000 0.886 82 N CB 1.748 40.117 38.487 -0.197 0.000 1.149 82 N HN 0.709 nan 8.380 nan 0.000 0.517 83 A N 0.626 123.176 122.820 -0.451 0.000 2.610 83 A HA 0.368 4.688 4.320 0.001 0.000 0.291 83 A C 0.962 178.467 177.584 -0.132 0.000 1.116 83 A CA -0.478 51.404 52.037 -0.258 0.000 0.963 83 A CB 0.010 18.827 19.000 -0.306 0.000 1.220 83 A HN 0.433 nan 8.150 nan 0.000 0.530 84 G N -0.646 108.067 108.800 -0.145 0.000 2.272 84 G HA2 0.456 4.417 3.960 0.001 0.000 0.247 84 G HA3 0.456 4.417 3.960 0.001 0.000 0.247 84 G C 1.231 176.090 174.900 -0.067 0.000 1.272 84 G CA 0.505 45.552 45.100 -0.089 0.000 0.921 84 G HN 1.643 nan 8.290 nan 0.000 0.495 85 G N 0.542 109.322 108.800 -0.033 0.000 2.162 85 G HA2 -0.186 3.775 3.960 0.001 0.000 0.260 85 G HA3 -0.186 3.775 3.960 0.001 0.000 0.260 85 G C 0.581 175.476 174.900 -0.009 0.000 0.976 85 G CA 0.849 45.938 45.100 -0.017 0.000 0.655 85 G HN 1.520 nan 8.290 nan 0.000 0.533 86 S N -0.528 115.169 115.700 -0.006 0.000 2.503 86 S HA 0.681 5.152 4.470 0.001 0.000 0.301 86 S C 0.598 175.117 174.600 -0.136 0.000 1.087 86 S CA 0.454 58.650 58.200 -0.006 0.000 1.042 86 S CB 1.421 64.718 63.200 0.162 0.000 1.043 86 S HN 1.483 nan 8.310 nan 0.000 0.489 87 G N 2.125 110.683 108.800 -0.402 0.000 2.444 87 G HA2 0.481 4.442 3.960 0.001 0.000 0.303 87 G HA3 0.481 4.442 3.960 0.001 0.000 0.303 87 G C -0.341 173.698 174.900 -1.435 0.000 1.032 87 G CA -0.168 44.352 45.100 -0.966 0.000 1.137 87 G HN 0.690 nan 8.290 nan 0.000 0.430 88 S N 1.525 116.729 115.700 -0.828 0.000 2.547 88 S HA 0.730 5.201 4.470 0.001 0.000 0.270 88 S C -1.781 172.607 174.600 -0.353 0.000 1.150 88 S CA -0.689 57.151 58.200 -0.600 0.000 0.850 88 S CB 0.986 64.121 63.200 -0.109 0.000 1.118 88 S HN 0.440 nan 8.310 nan 0.000 0.461 89 Y N 1.351 121.780 120.300 0.214 0.000 2.512 89 Y HA 0.688 5.238 4.550 0.001 0.000 0.348 89 Y C -0.644 175.292 175.900 0.061 0.000 0.990 89 Y CA -1.063 57.191 58.100 0.257 0.000 1.033 89 Y CB 1.459 40.086 38.460 0.279 0.000 1.259 89 Y HN 0.555 nan 8.280 nan 0.000 0.461 90 L N 2.878 124.075 121.223 -0.043 0.000 2.276 90 L HA 0.934 5.275 4.340 0.001 0.000 0.286 90 L C -0.774 176.075 176.870 -0.036 0.000 1.024 90 L CA -0.369 54.284 54.840 -0.311 0.000 0.826 90 L CB 0.228 41.756 42.059 -0.885 0.000 1.211 90 L HN 0.743 nan 8.230 nan 0.000 0.422 91 A N 4.152 127.001 122.820 0.048 0.000 2.574 91 A HA 0.670 4.990 4.320 0.001 0.000 0.297 91 A C -1.206 176.441 177.584 0.105 0.000 1.062 91 A CA -0.661 51.455 52.037 0.131 0.000 0.686 91 A CB 1.325 20.538 19.000 0.354 0.000 1.285 91 A HN 0.355 nan 8.150 nan 0.000 0.403 92 V N 1.971 121.936 119.914 0.086 0.000 2.673 92 V HA 0.255 4.375 4.120 0.001 0.000 0.303 92 V C -0.290 175.897 176.094 0.155 0.000 1.046 92 V CA 0.788 63.170 62.300 0.138 0.000 1.126 92 V CB 0.266 32.157 31.823 0.113 0.000 0.934 92 V HN 0.855 nan 8.190 nan 0.000 0.487 93 Y N 3.325 123.580 120.300 -0.074 0.000 2.470 93 Y HA 0.770 5.321 4.550 0.001 0.000 0.341 93 Y C 0.037 175.650 175.900 -0.478 0.000 1.021 93 Y CA 0.102 57.956 58.100 -0.411 0.000 1.025 93 Y CB 2.054 40.299 38.460 -0.358 0.000 1.266 93 Y HN 0.843 nan 8.280 nan 0.000 0.448 94 G N 2.344 109.990 108.800 -1.924 0.000 2.428 94 G HA2 0.390 4.351 3.960 0.001 0.000 0.304 94 G HA3 0.390 4.351 3.960 0.001 0.000 0.304 94 G C -2.525 171.340 174.900 -1.725 0.000 1.303 94 G CA -0.903 43.266 45.100 -1.552 0.000 0.825 94 G HN 0.564 nan 8.290 nan 0.000 0.484 95 W N -1.134 119.547 121.300 -1.032 0.000 2.962 95 W HA 0.687 5.348 4.660 0.001 0.000 0.341 95 W C -0.551 175.875 176.519 -0.155 0.000 1.155 95 W CA -0.700 56.289 57.345 -0.594 0.000 1.165 95 W CB 2.404 31.404 29.460 -0.765 0.000 1.435 95 W HN 0.327 nan 8.180 nan 0.000 0.546 96 V N 2.623 122.626 119.914 0.148 0.000 2.604 96 V HA 0.208 4.329 4.120 0.001 0.000 0.305 96 V C 0.380 176.456 176.094 -0.031 0.000 1.043 96 V CA -0.682 61.598 62.300 -0.034 0.000 0.888 96 V CB 1.779 33.405 31.823 -0.328 0.000 0.995 96 V HN 0.619 nan 8.190 nan 0.000 0.429 97 N N 1.624 120.263 118.700 -0.102 0.000 2.171 97 N HA -0.021 4.719 4.740 0.001 0.000 0.184 97 N C 0.586 176.050 175.510 -0.076 0.000 1.021 97 N CA 0.901 53.900 53.050 -0.086 0.000 0.854 97 N CB 0.278 38.701 38.487 -0.106 0.000 0.994 97 N HN 0.586 nan 8.380 nan 0.000 0.426 98 S N 0.334 115.958 115.700 -0.127 0.000 2.649 98 S HA 0.420 4.891 4.470 0.001 0.000 0.274 98 S C -2.869 171.639 174.600 -0.154 0.000 1.176 98 S CA -1.206 56.930 58.200 -0.106 0.000 0.988 98 S CB 1.309 64.452 63.200 -0.095 0.000 1.071 98 S HN -0.184 nan 8.310 nan 0.000 0.478 99 P HA 0.114 nan 4.420 nan 0.000 0.266 99 P C -0.738 176.564 177.300 0.004 0.000 1.195 99 P CA -0.141 62.941 63.100 -0.030 0.000 0.768 99 P CB 0.288 31.990 31.700 0.003 0.000 0.838 100 Q N 1.337 121.179 119.800 0.070 0.000 2.274 100 Q HA 0.401 4.742 4.340 0.001 0.000 0.280 100 Q C -0.873 175.266 176.000 0.230 0.000 1.047 100 Q CA 0.046 55.941 55.803 0.153 0.000 0.907 100 Q CB 0.061 28.924 28.738 0.207 0.000 1.171 100 Q HN 0.560 nan 8.270 nan 0.000 0.381 101 A N 4.322 127.261 122.820 0.197 0.000 2.520 101 A HA 0.449 4.769 4.320 0.001 0.000 0.298 101 A C -1.538 175.881 177.584 -0.275 0.000 1.051 101 A CA -0.721 51.394 52.037 0.131 0.000 0.690 101 A CB 1.817 21.011 19.000 0.323 0.000 1.281 101 A HN 0.788 nan 8.150 nan 0.000 0.402 102 E N 0.935 120.740 120.200 -0.658 0.000 2.183 102 E HA 0.660 5.010 4.350 0.001 0.000 0.271 102 E C -1.649 174.483 176.600 -0.780 0.000 0.919 102 E CA -0.549 54.970 56.400 -1.469 0.000 0.781 102 E CB 1.323 29.911 29.700 -1.853 0.000 1.140 102 E HN 0.731 nan 8.360 nan 0.000 0.402 103 Y N 1.494 121.247 120.300 -0.912 0.000 2.581 103 Y HA 0.646 5.196 4.550 0.001 0.000 0.345 103 Y C -1.968 173.541 175.900 -0.652 0.000 1.036 103 Y CA -1.162 56.508 58.100 -0.717 0.000 1.042 103 Y CB 1.064 39.166 38.460 -0.598 0.000 1.289 103 Y HN 0.355 nan 8.280 nan 0.000 0.471 104 Y N 2.126 122.259 120.300 -0.277 0.000 2.470 104 Y HA 0.610 5.160 4.550 0.001 0.000 0.341 104 Y C -0.976 175.044 175.900 0.200 0.000 1.021 104 Y CA -1.320 56.735 58.100 -0.076 0.000 1.025 104 Y CB 2.309 40.578 38.460 -0.318 0.000 1.266 104 Y HN 0.620 nan 8.280 nan 0.000 0.448 105 I N 4.210 124.982 120.570 0.336 0.000 2.388 105 I HA 0.306 4.477 4.170 0.001 0.000 0.281 105 I C -0.875 175.377 176.117 0.225 0.000 1.046 105 I CA -0.754 60.638 61.300 0.153 0.000 1.187 105 I CB 0.825 38.675 38.000 -0.250 0.000 1.351 105 I HN 0.258 nan 8.210 nan 0.000 0.472 106 V N 6.732 126.837 119.914 0.317 0.000 2.389 106 V HA 0.134 4.255 4.120 0.001 0.000 0.264 106 V C 1.117 177.397 176.094 0.310 0.000 1.049 106 V CA -0.167 62.309 62.300 0.294 0.000 0.932 106 V CB 0.820 32.785 31.823 0.236 0.000 1.011 106 V HN 0.665 nan 8.190 nan 0.000 0.475 107 E N 2.115 122.446 120.200 0.219 0.000 2.190 107 E HA 0.139 4.490 4.350 0.001 0.000 0.191 107 E C 0.458 177.182 176.600 0.207 0.000 0.978 107 E CA 0.451 56.973 56.400 0.204 0.000 0.839 107 E CB 0.701 30.468 29.700 0.112 0.000 0.787 107 E HN 0.618 nan 8.360 nan 0.000 0.473 108 S N -0.906 114.918 115.700 0.206 0.000 2.570 108 S HA 0.567 5.037 4.470 0.001 0.000 0.270 108 S C -1.527 173.347 174.600 0.457 0.000 1.149 108 S CA -0.848 57.507 58.200 0.258 0.000 0.837 108 S CB 1.404 64.746 63.200 0.236 0.000 1.124 108 S HN 0.203 nan 8.310 nan 0.000 0.465 109 Y N -1.784 118.754 120.300 0.396 0.000 2.656 109 Y HA 0.815 5.366 4.550 0.001 0.000 0.334 109 Y C 0.298 176.394 175.900 0.327 0.000 1.179 109 Y CA -0.840 57.523 58.100 0.438 0.000 1.050 109 Y CB 0.181 38.901 38.460 0.434 0.000 1.308 109 Y HN 0.717 nan 8.280 nan 0.000 0.456 110 G N 0.376 109.386 108.800 0.350 0.000 3.152 110 G HA2 0.083 4.043 3.960 0.001 0.000 0.157 110 G HA3 0.083 4.043 3.960 0.001 0.000 0.157 110 G C -0.094 174.916 174.900 0.183 0.000 1.786 110 G CA 0.440 45.625 45.100 0.143 0.000 1.055 110 G HN 0.672 nan 8.290 nan 0.000 0.528 111 D N -1.404 119.093 120.400 0.162 0.000 2.289 111 D HA 0.059 4.699 4.640 0.001 0.000 0.207 111 D C -0.294 176.180 176.300 0.290 0.000 0.966 111 D CA 0.446 54.552 54.000 0.176 0.000 0.868 111 D CB 0.151 41.026 40.800 0.124 0.000 0.943 111 D HN 0.176 nan 8.370 nan 0.000 0.514 112 Y N 1.311 121.740 120.300 0.215 0.000 2.356 112 Y HA 0.261 4.811 4.550 0.001 0.000 0.334 112 Y C -0.294 175.703 175.900 0.161 0.000 0.958 112 Y CA -1.131 57.080 58.100 0.185 0.000 1.196 112 Y CB 0.562 39.157 38.460 0.226 0.000 1.137 112 Y HN -0.301 nan 8.280 nan 0.000 0.485 113 N N 8.345 126.946 118.700 -0.165 0.000 2.411 113 N HA 0.154 4.894 4.740 0.001 0.000 0.259 113 N C -2.005 173.152 175.510 -0.589 0.000 1.103 113 N CA -1.786 51.024 53.050 -0.401 0.000 0.954 113 N CB 1.609 39.935 38.487 -0.268 0.000 1.085 113 N HN 0.475 nan 8.380 nan 0.000 0.485 114 P HA 0.047 nan 4.420 nan 0.000 0.233 114 P C 0.638 177.368 177.300 -0.949 0.000 1.167 114 P CA 0.496 63.053 63.100 -0.904 0.000 0.770 114 P CB 0.194 30.823 31.700 -1.783 0.000 0.837 115 c N -0.755 117.444 118.600 -0.669 0.000 2.697 115 c HA 0.196 4.766 4.570 0.001 0.000 0.267 115 c C 2.658 176.552 174.090 -0.326 0.000 1.278 115 c CA 0.280 56.337 56.329 -0.453 0.000 1.708 115 c CB -1.701 40.633 42.510 -0.293 0.000 1.860 115 c HN 0.265 nan 8.230 nan 0.000 0.589 116 S N 1.534 117.013 115.700 -0.368 0.000 2.356 116 S HA -0.166 4.304 4.470 0.001 0.000 0.223 116 S C 1.511 175.978 174.600 -0.222 0.000 1.032 116 S CA 1.426 59.459 58.200 -0.278 0.000 1.005 116 S CB -0.315 62.687 63.200 -0.330 0.000 0.867 116 S HN 0.760 nan 8.310 nan 0.000 0.449 117 N N 0.383 118.934 118.700 -0.249 0.000 2.280 117 N HA 0.306 5.046 4.740 0.001 0.000 0.192 117 N C 0.052 175.478 175.510 -0.140 0.000 1.109 117 N CA -0.191 52.761 53.050 -0.164 0.000 0.855 117 N CB 0.296 38.703 38.487 -0.133 0.000 0.974 117 N HN 0.277 nan 8.380 nan 0.000 0.482 118 A N 0.848 123.564 122.820 -0.172 0.000 2.269 118 A HA 0.253 4.574 4.320 0.001 0.000 0.327 118 A C -0.101 177.426 177.584 -0.094 0.000 1.112 118 A CA -0.494 51.461 52.037 -0.136 0.000 0.865 118 A CB 0.693 19.583 19.000 -0.183 0.000 1.227 118 A HN 0.226 nan 8.150 nan 0.000 0.498 119 E N 0.791 120.950 120.200 -0.068 0.000 2.217 119 E HA 0.361 4.712 4.350 0.001 0.000 0.279 119 E C 0.457 177.037 176.600 -0.032 0.000 1.068 119 E CA -0.264 56.110 56.400 -0.044 0.000 0.882 119 E CB 0.421 30.100 29.700 -0.035 0.000 1.039 119 E HN 0.744 nan 8.360 nan 0.000 0.418 120 G N 3.983 112.769 108.800 -0.023 0.000 2.441 120 G HA2 0.227 4.187 3.960 0.001 0.000 0.243 120 G HA3 0.227 4.187 3.960 0.001 0.000 0.243 120 G C 0.265 175.173 174.900 0.014 0.000 1.281 120 G CA -0.413 44.685 45.100 -0.004 0.000 0.854 120 G HN 0.681 nan 8.290 nan 0.000 0.560 121 L N 2.369 123.611 121.223 0.033 0.000 3.168 121 L HA 0.343 4.684 4.340 0.001 0.000 0.277 121 L C 1.412 178.372 176.870 0.151 0.000 1.245 121 L CA 0.292 55.139 54.840 0.010 0.000 1.035 121 L CB -0.409 41.590 42.059 -0.101 0.000 1.399 121 L HN 1.059 nan 8.230 nan 0.000 0.580 122 G N 1.112 109.985 108.800 0.121 0.000 2.512 122 G HA2 -0.248 3.712 3.960 0.001 0.000 0.240 122 G HA3 -0.248 3.712 3.960 0.001 0.000 0.240 122 G C -0.101 174.832 174.900 0.055 0.000 1.246 122 G CA -0.095 45.083 45.100 0.131 0.000 0.919 122 G HN 0.338 nan 8.290 nan 0.000 0.577 123 T N -1.922 112.627 114.554 -0.009 0.000 2.883 123 T HA 0.862 5.213 4.350 0.001 0.000 0.296 123 T C -0.491 174.016 174.700 -0.323 0.000 1.117 123 T CA 0.070 62.100 62.100 -0.116 0.000 1.006 123 T CB 1.967 70.823 68.868 -0.020 0.000 1.191 123 T HN 2.247 nan 8.240 nan 0.000 0.508 124 L N -1.851 119.183 121.223 -0.315 0.000 2.359 124 L HA 0.937 5.278 4.340 0.001 0.000 0.256 124 L C -1.065 175.745 176.870 -0.100 0.000 1.026 124 L CA -1.049 53.598 54.840 -0.323 0.000 0.828 124 L CB 1.534 43.229 42.059 -0.606 0.000 1.406 124 L HN 0.581 nan 8.230 nan 0.000 0.413 125 E N 0.911 121.058 120.200 -0.087 0.000 2.151 125 E HA 0.667 5.017 4.350 0.001 0.000 0.275 125 E C -1.129 175.433 176.600 -0.062 0.000 0.936 125 E CA -0.323 56.071 56.400 -0.010 0.000 0.777 125 E CB 1.822 31.519 29.700 -0.005 0.000 1.108 125 E HN 0.656 nan 8.360 nan 0.000 0.401 126 S N 2.316 118.043 115.700 0.045 0.000 2.535 126 S HA 0.200 4.671 4.470 0.001 0.000 0.272 126 S C -1.032 173.663 174.600 0.159 0.000 1.149 126 S CA -0.646 57.540 58.200 -0.024 0.000 0.888 126 S CB 0.645 63.648 63.200 -0.328 0.000 1.110 126 S HN 0.558 nan 8.310 nan 0.000 0.463 127 D N 2.693 123.143 120.400 0.084 0.000 2.708 127 D HA -0.183 4.458 4.640 0.001 0.000 0.236 127 D C 0.852 177.226 176.300 0.124 0.000 1.146 127 D CA 1.655 55.720 54.000 0.109 0.000 0.662 127 D CB -1.468 39.422 40.800 0.150 0.000 1.059 127 D HN 1.534 nan 8.370 nan 0.000 0.428 128 G N -1.052 107.802 108.800 0.091 0.000 2.141 128 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 128 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 128 G C 0.110 175.045 174.900 0.059 0.000 0.982 128 G CA 0.619 45.757 45.100 0.064 0.000 0.662 128 G HN 0.876 nan 8.290 nan 0.000 0.527 129 S N -1.092 114.662 115.700 0.091 0.000 2.556 129 S HA 0.712 5.183 4.470 0.001 0.000 0.271 129 S C 0.113 174.757 174.600 0.073 0.000 1.135 129 S CA 0.463 58.676 58.200 0.023 0.000 0.858 129 S CB 1.382 64.513 63.200 -0.114 0.000 1.114 129 S HN 0.681 nan 8.310 nan 0.000 0.468 130 T N 3.445 118.006 114.554 0.012 0.000 2.919 130 T HA 0.377 4.727 4.350 0.001 0.000 0.302 130 T C -1.260 173.438 174.700 -0.004 0.000 1.031 130 T CA 0.482 62.609 62.100 0.045 0.000 1.127 130 T CB -0.042 68.834 68.868 0.013 0.000 0.952 130 T HN 0.449 nan 8.240 nan 0.000 0.540 131 Y N 0.717 121.017 120.300 -0.000 0.000 2.376 131 Y HA 0.321 4.871 4.550 0.001 0.000 0.340 131 Y C 0.886 176.789 175.900 0.005 0.000 0.965 131 Y CA -0.931 57.196 58.100 0.045 0.000 1.078 131 Y CB 1.468 39.993 38.460 0.108 0.000 1.193 131 Y HN 0.548 nan 8.280 nan 0.000 0.452 132 T N 3.952 118.594 114.554 0.147 0.000 2.834 132 T HA 0.365 4.716 4.350 0.001 0.000 0.298 132 T C -0.277 174.510 174.700 0.146 0.000 0.966 132 T CA -0.299 61.855 62.100 0.090 0.000 1.141 132 T CB 0.102 68.990 68.868 0.033 0.000 0.905 132 T HN 0.293 nan 8.240 nan 0.000 0.535 133 V N 4.094 124.077 119.914 0.114 0.000 2.459 133 V HA 0.656 4.777 4.120 0.001 0.000 0.295 133 V C 0.419 176.607 176.094 0.156 0.000 1.029 133 V CA -0.882 61.539 62.300 0.203 0.000 0.874 133 V CB 0.900 32.834 31.823 0.186 0.000 0.985 133 V HN 1.236 nan 8.190 nan 0.000 0.438 134 c N 1.892 120.598 118.600 0.177 0.000 3.323 134 c HA 0.972 5.543 4.570 0.001 0.000 0.324 134 c C -0.359 173.796 174.090 0.108 0.000 1.428 134 c CA -0.509 55.872 56.329 0.087 0.000 1.368 134 c CB 1.533 44.031 42.510 -0.021 0.000 1.731 134 c HN 0.927 nan 8.230 nan 0.000 0.455 135 T N 0.176 114.739 114.554 0.014 0.000 2.853 135 T HA 0.773 5.124 4.350 0.001 0.000 0.311 135 T C -2.097 172.550 174.700 -0.087 0.000 1.307 135 T CA 0.104 62.132 62.100 -0.120 0.000 1.019 135 T CB 1.738 70.417 68.868 -0.314 0.000 1.264 135 T HN 1.211 nan 8.240 nan 0.000 0.497 136 D N -0.251 120.071 120.400 -0.130 0.000 2.639 136 D HA 0.524 5.164 4.640 0.001 0.000 0.271 136 D C -1.371 174.828 176.300 -0.169 0.000 1.254 136 D CA -0.594 53.344 54.000 -0.104 0.000 0.810 136 D CB 1.205 41.985 40.800 -0.032 0.000 1.351 136 D HN 0.440 nan 8.370 nan 0.000 0.427 137 T N 0.521 114.979 114.554 -0.160 0.000 2.797 137 T HA 0.557 4.907 4.350 0.001 0.000 0.279 137 T C -0.678 173.859 174.700 -0.273 0.000 0.991 137 T CA -0.991 60.981 62.100 -0.214 0.000 0.979 137 T CB 0.984 69.760 68.868 -0.153 0.000 0.943 137 T HN 0.221 nan 8.240 nan 0.000 0.444 138 R N 2.666 122.869 120.500 -0.494 0.000 2.239 138 R HA 0.386 4.726 4.340 0.001 0.000 0.332 138 R C -0.517 175.489 176.300 -0.489 0.000 0.988 138 R CA -0.561 55.178 56.100 -0.601 0.000 0.859 138 R CB 0.623 30.208 30.300 -1.191 0.000 1.148 138 R HN 0.532 nan 8.270 nan 0.000 0.482 139 T N 3.729 118.139 114.554 -0.239 0.000 2.728 139 T HA 0.124 4.475 4.350 0.001 0.000 0.296 139 T C 0.366 175.030 174.700 -0.060 0.000 0.940 139 T CA -0.543 61.481 62.100 -0.126 0.000 1.013 139 T CB 0.229 69.048 68.868 -0.082 0.000 0.912 139 T HN 0.438 nan 8.240 nan 0.000 0.484 140 N N 3.115 121.812 118.700 -0.005 0.000 2.705 140 N HA -0.145 4.596 4.740 0.001 0.000 0.255 140 N C -0.284 175.268 175.510 0.071 0.000 1.008 140 N CA 0.887 53.966 53.050 0.047 0.000 0.742 140 N CB -0.483 38.021 38.487 0.028 0.000 0.906 140 N HN 0.659 nan 8.380 nan 0.000 0.541 141 E N -0.349 119.931 120.200 0.132 0.000 2.235 141 E HA 0.470 4.821 4.350 0.001 0.000 0.265 141 E C -2.317 174.460 176.600 0.295 0.000 0.940 141 E CA -1.930 54.580 56.400 0.183 0.000 0.819 141 E CB 0.992 30.780 29.700 0.146 0.000 1.206 141 E HN -0.035 nan 8.360 nan 0.000 0.409 142 P HA -0.030 nan 4.420 nan 0.000 0.264 142 P C -0.558 176.831 177.300 0.148 0.000 1.193 142 P CA 0.509 63.696 63.100 0.145 0.000 0.763 142 P CB 0.530 32.289 31.700 0.099 0.000 0.810 143 S N 1.943 117.620 115.700 -0.039 0.000 2.705 143 S HA 0.394 4.865 4.470 0.001 0.000 0.280 143 S C 1.103 175.371 174.600 -0.554 0.000 1.174 143 S CA -0.808 57.185 58.200 -0.345 0.000 0.823 143 S CB 0.363 63.367 63.200 -0.328 0.000 1.162 143 S HN 0.372 nan 8.310 nan 0.000 0.487 144 I N -0.912 118.980 120.570 -1.130 0.000 2.657 144 I HA -0.009 4.161 4.170 0.001 0.000 0.261 144 I C 1.582 177.426 176.117 -0.455 0.000 1.212 144 I CA 1.651 62.439 61.300 -0.853 0.000 1.453 144 I CB -1.045 36.219 38.000 -1.226 0.000 1.092 144 I HN 0.778 nan 8.210 nan 0.000 0.452 145 T N -2.282 112.051 114.554 -0.368 0.000 3.134 145 T HA 0.685 5.035 4.350 0.001 0.000 0.260 145 T C 0.964 175.597 174.700 -0.113 0.000 1.027 145 T CA 0.040 62.025 62.100 -0.192 0.000 0.913 145 T CB 0.514 69.297 68.868 -0.142 0.000 1.046 145 T HN 0.723 nan 8.240 nan 0.000 0.553 146 G N 1.393 110.124 108.800 -0.115 0.000 2.979 146 G HA2 -0.083 3.878 3.960 0.001 0.000 0.238 146 G HA3 -0.083 3.878 3.960 0.001 0.000 0.238 146 G C -0.255 174.638 174.900 -0.011 0.000 1.805 146 G CA -0.230 44.842 45.100 -0.048 0.000 1.389 146 G HN 0.728 nan 8.290 nan 0.000 0.517 147 T N 1.331 115.898 114.554 0.022 0.000 2.879 147 T HA 0.783 5.133 4.350 0.001 0.000 0.290 147 T C -0.272 174.483 174.700 0.092 0.000 0.993 147 T CA 0.566 62.710 62.100 0.073 0.000 0.975 147 T CB 1.562 70.467 68.868 0.061 0.000 0.981 147 T HN 1.849 nan 8.240 nan 0.000 0.439 148 S N 1.527 117.333 115.700 0.176 0.000 2.636 148 S HA 0.647 5.118 4.470 0.001 0.000 0.266 148 S C -1.169 173.606 174.600 0.292 0.000 1.147 148 S CA -0.969 57.346 58.200 0.190 0.000 0.815 148 S CB 1.416 64.710 63.200 0.156 0.000 1.119 148 S HN 0.445 nan 8.310 nan 0.000 0.470 149 T N 2.377 117.057 114.554 0.211 0.000 2.767 149 T HA 0.735 5.085 4.350 0.001 0.000 0.284 149 T C -0.872 173.968 174.700 0.233 0.000 0.973 149 T CA -0.308 61.859 62.100 0.113 0.000 0.996 149 T CB -0.264 68.619 68.868 0.026 0.000 0.927 149 T HN 0.663 nan 8.240 nan 0.000 0.456 150 F N -0.495 119.487 119.950 0.053 0.000 2.662 150 F HA 0.778 5.305 4.527 0.001 0.000 0.312 150 F C -0.486 175.297 175.800 -0.029 0.000 1.113 150 F CA -1.225 56.806 58.000 0.051 0.000 0.951 150 F CB 0.824 39.921 39.000 0.161 0.000 1.344 150 F HN 0.233 nan 8.300 nan 0.000 0.462 151 T N 1.388 116.006 114.554 0.107 0.000 2.829 151 T HA 0.394 4.744 4.350 0.001 0.000 0.282 151 T C -0.760 173.855 174.700 -0.142 0.000 0.990 151 T CA -0.610 61.419 62.100 -0.118 0.000 1.028 151 T CB 1.364 70.147 68.868 -0.141 0.000 0.951 151 T HN 0.568 nan 8.240 nan 0.000 0.460 152 Q N 1.726 121.346 119.800 -0.300 0.000 2.241 152 Q HA 0.434 4.774 4.340 0.001 0.000 0.254 152 Q C -1.310 174.301 176.000 -0.648 0.000 0.917 152 Q CA -0.586 54.992 55.803 -0.374 0.000 0.919 152 Q CB 1.508 30.101 28.738 -0.241 0.000 1.237 152 Q HN 0.626 nan 8.270 nan 0.000 0.434 153 Y N 0.567 120.507 120.300 -0.599 0.000 2.393 153 Y HA 0.414 4.964 4.550 0.001 0.000 0.341 153 Y C -0.948 174.447 175.900 -0.841 0.000 0.988 153 Y CA -0.630 56.978 58.100 -0.820 0.000 1.078 153 Y CB 1.321 38.846 38.460 -1.558 0.000 1.203 153 Y HN 0.546 nan 8.280 nan 0.000 0.453 154 W N 1.109 122.260 121.300 -0.248 0.000 2.739 154 W HA 0.673 5.333 4.660 0.001 0.000 0.331 154 W C -0.888 175.763 176.519 0.221 0.000 1.049 154 W CA -0.667 56.660 57.345 -0.030 0.000 1.234 154 W CB 2.091 31.478 29.460 -0.121 0.000 1.404 154 W HN 0.241 nan 8.180 nan 0.000 0.477 155 S N 1.929 118.008 115.700 0.631 0.000 2.498 155 S HA 0.627 5.098 4.470 0.001 0.000 0.317 155 S C -0.891 174.029 174.600 0.533 0.000 1.090 155 S CA -0.735 57.809 58.200 0.573 0.000 1.089 155 S CB 1.248 64.766 63.200 0.530 0.000 0.997 155 S HN 0.210 nan 8.310 nan 0.000 0.470 156 V N 4.068 124.240 119.914 0.429 0.000 2.357 156 V HA 0.409 4.529 4.120 0.001 0.000 0.284 156 V C 0.452 176.632 176.094 0.143 0.000 1.018 156 V CA -0.848 61.602 62.300 0.250 0.000 0.841 156 V CB 1.205 33.025 31.823 -0.005 0.000 0.991 156 V HN 0.780 nan 8.190 nan 0.000 0.437 157 R N 3.124 123.604 120.500 -0.035 0.000 2.484 157 R HA 0.090 4.430 4.340 0.001 0.000 0.293 157 R C 1.110 177.305 176.300 -0.176 0.000 1.023 157 R CA 0.232 55.978 56.100 -0.589 0.000 1.037 157 R CB 0.534 30.517 30.300 -0.529 0.000 0.951 157 R HN 0.757 nan 8.270 nan 0.000 0.418 158 Q N 1.053 120.727 119.800 -0.209 0.000 2.123 158 Q HA -0.016 4.325 4.340 0.001 0.000 0.199 158 Q C -0.072 175.907 176.000 -0.035 0.000 0.966 158 Q CA 1.045 56.817 55.803 -0.052 0.000 0.845 158 Q CB 0.406 29.120 28.738 -0.040 0.000 0.907 158 Q HN 0.492 nan 8.270 nan 0.000 0.439 159 S N 1.913 117.568 115.700 -0.075 0.000 2.592 159 S HA 0.156 4.627 4.470 0.001 0.000 0.305 159 S C -0.716 173.872 174.600 -0.019 0.000 1.118 159 S CA -0.308 57.871 58.200 -0.034 0.000 1.075 159 S CB 0.366 63.550 63.200 -0.027 0.000 1.107 159 S HN 0.177 nan 8.310 nan 0.000 0.503 160 E N 2.968 123.173 120.200 0.007 0.000 2.437 160 E HA 0.130 4.480 4.350 0.001 0.000 0.263 160 E C 0.581 177.223 176.600 0.070 0.000 1.030 160 E CA 0.235 56.662 56.400 0.046 0.000 0.934 160 E CB 0.466 30.174 29.700 0.013 0.000 0.943 160 E HN 0.616 nan 8.360 nan 0.000 0.444 161 R N -0.485 120.091 120.500 0.126 0.000 2.781 161 R HA 0.422 4.762 4.340 0.001 0.000 0.269 161 R C -0.162 176.273 176.300 0.226 0.000 1.025 161 R CA -0.747 55.440 56.100 0.146 0.000 0.914 161 R CB 0.873 31.251 30.300 0.129 0.000 1.236 161 R HN 0.495 nan 8.270 nan 0.000 0.465 162 T N -2.730 111.950 114.554 0.210 0.000 3.084 162 T HA 0.227 4.577 4.350 0.001 0.000 0.270 162 T C 0.024 174.859 174.700 0.225 0.000 1.008 162 T CA 0.186 62.460 62.100 0.290 0.000 0.900 162 T CB -0.161 68.850 68.868 0.238 0.000 1.084 162 T HN 0.692 nan 8.240 nan 0.000 0.538 163 S N -1.021 114.666 115.700 -0.021 0.000 2.547 163 S HA 0.858 5.328 4.470 0.001 0.000 0.270 163 S C -0.259 174.035 174.600 -0.510 0.000 1.150 163 S CA -0.241 57.682 58.200 -0.462 0.000 0.850 163 S CB 1.673 64.748 63.200 -0.209 0.000 1.118 163 S HN 1.321 nan 8.310 nan 0.000 0.461 164 G N 0.461 108.825 108.800 -0.726 0.000 2.350 164 G HA2 0.401 4.361 3.960 0.001 0.000 0.282 164 G HA3 0.401 4.361 3.960 0.001 0.000 0.282 164 G C -1.308 173.454 174.900 -0.230 0.000 1.314 164 G CA -0.246 44.658 45.100 -0.326 0.000 0.915 164 G HN 1.071 nan 8.290 nan 0.000 0.499 165 T N 0.116 114.672 114.554 0.003 0.000 2.824 165 T HA 0.596 4.946 4.350 0.001 0.000 0.282 165 T C -0.392 174.402 174.700 0.156 0.000 0.993 165 T CA -0.337 61.818 62.100 0.092 0.000 0.967 165 T CB 1.778 70.671 68.868 0.042 0.000 0.960 165 T HN 0.773 nan 8.240 nan 0.000 0.441 166 V N 3.837 123.859 119.914 0.180 0.000 2.350 166 V HA 0.293 4.413 4.120 0.001 0.000 0.276 166 V C 0.521 176.613 176.094 -0.004 0.000 1.028 166 V CA -0.639 61.730 62.300 0.115 0.000 0.860 166 V CB 1.405 33.281 31.823 0.089 0.000 0.990 166 V HN 0.979 nan 8.190 nan 0.000 0.453 167 T N 5.233 119.768 114.554 -0.032 0.000 3.176 167 T HA 0.119 4.469 4.350 0.001 0.000 0.301 167 T C 1.383 175.968 174.700 -0.192 0.000 1.115 167 T CA -0.155 61.874 62.100 -0.117 0.000 1.027 167 T CB 0.765 69.567 68.868 -0.109 0.000 1.063 167 T HN 0.415 nan 8.240 nan 0.000 0.669 168 V N 3.134 122.861 119.914 -0.313 0.000 2.392 168 V HA -0.156 3.965 4.120 0.001 0.000 0.249 168 V C 2.757 178.398 176.094 -0.754 0.000 1.059 168 V CA 2.304 64.255 62.300 -0.581 0.000 1.051 168 V CB -1.128 30.219 31.823 -0.794 0.000 0.658 168 V HN 0.907 nan 8.190 nan 0.000 0.455 169 G N 0.632 109.101 108.800 -0.552 0.000 2.547 169 G HA2 -0.363 3.597 3.960 0.001 0.000 0.221 169 G HA3 -0.363 3.597 3.960 0.001 0.000 0.221 169 G C 1.388 176.109 174.900 -0.297 0.000 1.140 169 G CA 1.348 46.238 45.100 -0.350 0.000 0.760 169 G HN 0.553 nan 8.290 nan 0.000 0.583 170 N N 0.232 118.726 118.700 -0.344 0.000 2.205 170 N HA -0.070 4.671 4.740 0.001 0.000 0.186 170 N C 1.849 177.007 175.510 -0.587 0.000 1.015 170 N CA 1.096 53.902 53.050 -0.406 0.000 0.862 170 N CB -0.466 37.745 38.487 -0.460 0.000 0.986 170 N HN 0.520 nan 8.380 nan 0.000 0.429 171 H N -0.659 118.003 119.070 -0.680 0.000 2.343 171 H HA 0.029 4.585 4.556 0.001 0.000 0.303 171 H C 1.619 176.191 175.328 -1.259 0.000 1.068 171 H CA 0.594 55.956 56.048 -1.143 0.000 1.359 171 H CB -0.308 28.580 29.762 -1.456 0.000 1.402 171 H HN 0.116 nan 8.280 nan 0.000 0.515 172 F N 2.292 121.709 119.950 -0.889 0.000 2.065 172 F HA -0.216 4.311 4.527 0.001 0.000 0.298 172 F C 2.251 177.942 175.800 -0.181 0.000 1.112 172 F CA 0.963 58.698 58.000 -0.442 0.000 1.212 172 F CB -0.924 37.995 39.000 -0.134 0.000 0.975 172 F HN 0.156 nan 8.300 nan 0.000 0.476 173 N N -0.866 117.848 118.700 0.025 0.000 2.104 173 N HA -0.239 4.501 4.740 0.001 0.000 0.190 173 N C 1.891 177.418 175.510 0.028 0.000 1.024 173 N CA 1.288 54.353 53.050 0.025 0.000 0.853 173 N CB -1.065 37.414 38.487 -0.014 0.000 1.008 173 N HN 0.346 nan 8.380 nan 0.000 0.424 174 Y N 0.277 120.492 120.300 -0.141 0.000 2.163 174 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 174 Y C 1.841 177.859 175.900 0.197 0.000 1.136 174 Y CA 1.437 59.523 58.100 -0.023 0.000 1.147 174 Y CB -0.232 38.158 38.460 -0.117 0.000 0.987 174 Y HN 0.037 nan 8.280 nan 0.000 0.509 175 W N -0.119 121.259 121.300 0.130 0.000 2.363 175 W HA -0.102 4.558 4.660 0.001 0.000 0.296 175 W C 2.624 179.113 176.519 -0.050 0.000 1.212 175 W CA 1.240 58.538 57.345 -0.078 0.000 1.260 175 W CB -1.552 27.487 29.460 -0.702 0.000 1.131 175 W HN 0.221 nan 8.180 nan 0.000 0.530 176 A N 0.254 123.215 122.820 0.235 0.000 2.070 176 A HA -0.211 4.110 4.320 0.001 0.000 0.220 176 A C 1.885 179.488 177.584 0.032 0.000 1.159 176 A CA 1.434 53.565 52.037 0.156 0.000 0.656 176 A CB -0.705 18.371 19.000 0.128 0.000 0.800 176 A HN 0.447 nan 8.150 nan 0.000 0.453 177 Q N -1.338 118.436 119.800 -0.043 0.000 2.472 177 Q HA -0.055 4.286 4.340 0.001 0.000 0.208 177 Q C -0.066 175.642 176.000 -0.488 0.000 0.958 177 Q CA 0.830 56.464 55.803 -0.282 0.000 0.932 177 Q CB 0.034 28.505 28.738 -0.445 0.000 1.007 177 Q HN 0.917 nan 8.270 nan 0.000 0.508 178 H N -1.739 117.365 119.070 0.057 0.000 2.562 178 H HA 0.339 4.895 4.556 0.001 0.000 0.249 178 H C 0.534 176.016 175.328 0.256 0.000 1.195 178 H CA 0.218 56.358 56.048 0.153 0.000 0.938 178 H CB 1.012 30.909 29.762 0.225 0.000 1.891 178 H HN 0.241 nan 8.280 nan 0.000 0.595 179 G N 0.280 109.208 108.800 0.212 0.000 2.176 179 G HA2 -0.287 3.673 3.960 0.001 0.000 0.232 179 G HA3 -0.287 3.673 3.960 0.001 0.000 0.232 179 G C -0.009 175.001 174.900 0.184 0.000 0.986 179 G CA -0.350 44.867 45.100 0.195 0.000 0.643 179 G HN 0.371 nan 8.290 nan 0.000 0.522 180 F N 2.707 122.584 119.950 -0.122 0.000 2.456 180 F HA 0.586 5.114 4.527 0.001 0.000 0.358 180 F C 1.066 176.745 175.800 -0.200 0.000 1.095 180 F CA 0.456 58.255 58.000 -0.335 0.000 1.216 180 F CB 0.711 39.299 39.000 -0.688 0.000 1.125 180 F HN 0.223 nan 8.300 nan 0.000 0.549 181 G N 3.173 111.501 108.800 -0.786 0.000 2.510 181 G HA2 0.283 4.243 3.960 0.001 0.000 0.280 181 G HA3 0.283 4.243 3.960 0.001 0.000 0.280 181 G C -0.665 173.670 174.900 -0.943 0.000 1.386 181 G CA -0.032 44.663 45.100 -0.674 0.000 1.047 181 G HN 0.713 nan 8.290 nan 0.000 0.527 182 D N -2.589 117.336 120.400 -0.791 0.000 2.594 182 D HA 0.022 4.663 4.640 0.001 0.000 0.256 182 D C 0.635 176.167 176.300 -1.281 0.000 1.393 182 D CA -0.034 53.272 54.000 -1.156 0.000 0.797 182 D CB -0.330 40.081 40.800 -0.650 0.000 1.110 182 D HN 0.237 nan 8.370 nan 0.000 0.495 183 S N 0.743 115.955 115.700 -0.813 0.000 3.869 183 S HA 0.240 4.710 4.470 0.001 0.000 0.241 183 S C -0.290 174.059 174.600 -0.419 0.000 1.363 183 S CA -0.763 57.123 58.200 -0.523 0.000 0.894 183 S CB -1.090 61.926 63.200 -0.307 0.000 1.519 183 S HN 0.050 nan 8.310 nan 0.000 0.470 184 Y N 2.351 122.570 120.300 -0.135 0.000 2.526 184 Y HA 0.219 4.769 4.550 0.001 0.000 0.330 184 Y C 1.271 177.133 175.900 -0.062 0.000 1.156 184 Y CA -0.674 57.380 58.100 -0.077 0.000 1.419 184 Y CB 0.156 38.620 38.460 0.005 0.000 1.250 184 Y HN 0.501 nan 8.280 nan 0.000 0.540 185 N N 1.951 120.687 118.700 0.060 0.000 2.577 185 N HA 0.178 4.918 4.740 0.001 0.000 0.296 185 N C -0.296 175.171 175.510 -0.073 0.000 1.357 185 N CA -0.474 52.537 53.050 -0.065 0.000 0.896 185 N CB 0.213 38.572 38.487 -0.212 0.000 1.102 185 N HN 0.364 nan 8.380 nan 0.000 0.506 186 F N 0.386 120.275 119.950 -0.102 0.000 2.480 186 F HA 0.365 4.892 4.527 0.001 0.000 0.319 186 F C 0.208 175.981 175.800 -0.045 0.000 1.230 186 F CA -0.540 57.317 58.000 -0.238 0.000 1.285 186 F CB 0.080 38.652 39.000 -0.713 0.000 1.208 186 F HN 0.330 nan 8.300 nan 0.000 0.579 187 Q N 1.934 121.945 119.800 0.352 0.000 2.313 187 Q HA 0.597 4.937 4.340 0.001 0.000 0.255 187 Q C -2.069 174.229 176.000 0.496 0.000 0.944 187 Q CA -0.784 55.233 55.803 0.356 0.000 0.881 187 Q CB 2.292 31.238 28.738 0.347 0.000 1.375 187 Q HN 1.007 nan 8.270 nan 0.000 0.422 188 V N 0.529 120.701 119.914 0.430 0.000 3.130 188 V HA 0.721 4.842 4.120 0.001 0.000 0.310 188 V C -0.969 175.319 176.094 0.324 0.000 1.158 188 V CA -1.207 61.320 62.300 0.379 0.000 1.029 188 V CB 2.054 34.059 31.823 0.305 0.000 1.057 188 V HN 0.895 nan 8.190 nan 0.000 0.436 189 M N 3.051 122.824 119.600 0.288 0.000 2.077 189 M HA 0.820 5.300 4.480 0.001 0.000 0.348 189 M C -0.187 176.270 176.300 0.262 0.000 1.252 189 M CA -0.229 55.220 55.300 0.249 0.000 1.096 189 M CB -0.134 32.631 32.600 0.274 0.000 1.568 189 M HN 1.283 nan 8.290 nan 0.000 0.456 190 A N 4.441 127.376 122.820 0.191 0.000 2.354 190 A HA 0.891 5.211 4.320 0.001 0.000 0.321 190 A C -1.287 176.392 177.584 0.159 0.000 1.125 190 A CA -0.760 51.351 52.037 0.123 0.000 0.799 190 A CB 1.439 20.450 19.000 0.019 0.000 1.293 190 A HN 0.597 nan 8.150 nan 0.000 0.452 191 V N 1.228 121.235 119.914 0.155 0.000 2.459 191 V HA 0.513 4.634 4.120 0.001 0.000 0.295 191 V C -0.069 175.974 176.094 -0.085 0.000 1.029 191 V CA -0.423 61.953 62.300 0.126 0.000 0.874 191 V CB 1.414 33.423 31.823 0.310 0.000 0.985 191 V HN 0.984 nan 8.190 nan 0.000 0.438 192 E N 3.191 123.270 120.200 -0.202 0.000 2.222 192 E HA 0.812 5.163 4.350 0.001 0.000 0.267 192 E C -0.929 175.118 176.600 -0.921 0.000 0.884 192 E CA -0.572 55.499 56.400 -0.548 0.000 0.764 192 E CB 2.097 31.755 29.700 -0.069 0.000 1.169 192 E HN 0.881 nan 8.360 nan 0.000 0.413 193 A N 3.037 124.863 122.820 -1.657 0.000 2.556 193 A HA 0.621 4.941 4.320 0.001 0.000 0.294 193 A C -0.936 176.192 177.584 -0.760 0.000 1.091 193 A CA -0.732 50.561 52.037 -1.239 0.000 0.704 193 A CB 0.564 18.732 19.000 -1.387 0.000 1.300 193 A HN 0.714 nan 8.150 nan 0.000 0.406 194 F N -0.707 119.027 119.950 -0.359 0.000 2.925 194 F HA 0.494 5.021 4.527 0.001 0.000 0.355 194 F C 0.313 176.074 175.800 -0.065 0.000 1.073 194 F CA 0.180 58.072 58.000 -0.181 0.000 1.127 194 F CB -0.025 38.860 39.000 -0.192 0.000 1.123 194 F HN 0.747 nan 8.300 nan 0.000 0.551 195 S N -0.370 115.200 115.700 -0.215 0.000 2.547 195 S HA 0.744 5.215 4.470 0.001 0.000 0.270 195 S C -0.134 174.472 174.600 0.011 0.000 1.150 195 S CA -0.366 57.816 58.200 -0.031 0.000 0.850 195 S CB 1.289 64.491 63.200 0.004 0.000 1.118 195 S HN 1.634 nan 8.310 nan 0.000 0.461 196 G N 1.389 110.235 108.800 0.076 0.000 2.645 196 G HA2 0.217 4.178 3.960 0.001 0.000 0.239 196 G HA3 0.217 4.178 3.960 0.001 0.000 0.239 196 G C -0.110 174.874 174.900 0.139 0.000 1.331 196 G CA 0.206 45.352 45.100 0.075 0.000 0.890 196 G HN 2.421 nan 8.290 nan 0.000 0.572 197 S N -1.204 114.483 115.700 -0.023 0.000 2.595 197 S HA 1.038 5.508 4.470 0.001 0.000 0.281 197 S C 0.078 174.223 174.600 -0.758 0.000 1.117 197 S CA 0.534 58.531 58.200 -0.338 0.000 0.873 197 S CB 2.041 65.093 63.200 -0.247 0.000 1.108 197 S HN 2.778 nan 8.310 nan 0.000 0.477 198 G N 0.141 107.984 108.800 -1.595 0.000 2.441 198 G HA2 0.634 4.594 3.960 0.001 0.000 0.294 198 G HA3 0.634 4.594 3.960 0.001 0.000 0.294 198 G C -1.237 172.647 174.900 -1.693 0.000 1.393 198 G CA -0.144 43.923 45.100 -1.721 0.000 0.796 198 G HN 1.787 nan 8.290 nan 0.000 0.494 199 S N -1.556 113.559 115.700 -0.974 0.000 2.564 199 S HA 0.958 5.428 4.470 0.001 0.000 0.274 199 S C -0.559 174.081 174.600 0.067 0.000 1.124 199 S CA 0.032 58.024 58.200 -0.346 0.000 0.869 199 S CB 1.889 64.971 63.200 -0.196 0.000 1.105 199 S HN 2.458 nan 8.310 nan 0.000 0.472 200 A N 0.828 123.847 122.820 0.331 0.000 2.520 200 A HA 0.880 5.200 4.320 0.001 0.000 0.298 200 A C -0.707 177.024 177.584 0.245 0.000 1.051 200 A CA -0.646 51.626 52.037 0.392 0.000 0.690 200 A CB 1.788 21.187 19.000 0.665 0.000 1.281 200 A HN 1.325 nan 8.150 nan 0.000 0.402 201 S N 0.857 116.647 115.700 0.149 0.000 2.647 201 S HA 0.673 5.144 4.470 0.001 0.000 0.300 201 S C -1.299 173.279 174.600 -0.037 0.000 1.129 201 S CA -0.359 57.867 58.200 0.044 0.000 1.029 201 S CB 0.872 64.101 63.200 0.048 0.000 1.007 201 S HN 1.141 nan 8.310 nan 0.000 0.484 202 V N 3.528 123.292 119.914 -0.251 0.000 2.656 202 V HA 0.709 4.830 4.120 0.001 0.000 0.307 202 V C -0.093 175.873 176.094 -0.214 0.000 1.051 202 V CA -0.773 61.347 62.300 -0.301 0.000 0.893 202 V CB 1.933 33.357 31.823 -0.664 0.000 0.999 202 V HN 0.786 nan 8.190 nan 0.000 0.426 203 S N 3.103 118.793 115.700 -0.018 0.000 2.482 203 S HA 0.866 5.336 4.470 0.001 0.000 0.303 203 S C -0.976 173.705 174.600 0.135 0.000 1.091 203 S CA -0.409 57.821 58.200 0.050 0.000 1.057 203 S CB 1.509 64.740 63.200 0.051 0.000 1.031 203 S HN 0.550 nan 8.310 nan 0.000 0.485 204 V N 3.680 123.690 119.914 0.159 0.000 2.823 204 V HA 0.891 5.012 4.120 0.001 0.000 0.312 204 V C -0.181 176.028 176.094 0.190 0.000 1.072 204 V CA -0.631 61.800 62.300 0.217 0.000 0.937 204 V CB 1.733 33.691 31.823 0.225 0.000 1.013 204 V HN 1.060 nan 8.190 nan 0.000 0.430 205 S N 0.000 115.856 115.700 0.259 0.000 2.498 205 S HA 0.000 4.470 4.470 0.001 0.000 0.327 205 S CA 0.000 58.370 58.200 0.284 0.000 1.107 205 S CB 0.000 63.313 63.200 0.188 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517