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 3b8p_1_D DATA FIRST_RESID 54 DATA SEQUENCE EKWTSTAIIT QPDAAQVATY TNALNVLYGG NAPKISEVQA NFISRFSSAF DATA SEQUENCE SALSEVLDNQ KEREKLTIEQ SVKGQALPLS VSYVSTTAEG AQRRLAEYIQ DATA SEQUENCE QVDEEVAKEL EVDLKDNITL QTKTLQESLE TQEVVAQEQK DLRXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSPA DATA SEQUENCE YYQTKQTLLD IKNLKVTADT VHVYRYVXKP TLPVRRDSP 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.665 176.600 0.108 0.000 1.382 54 E CA 0.000 56.471 56.400 0.119 0.000 0.976 54 E CB 0.000 29.705 29.700 0.008 0.000 0.812 55 K N 0.405 120.799 120.400 -0.010 0.000 2.619 55 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 55 K C -1.756 174.764 176.600 -0.134 0.000 0.987 55 K CA -0.248 56.040 56.287 0.001 0.000 0.844 55 K CB 0.230 32.693 32.500 -0.062 0.000 1.237 55 K HN 0.105 nan 8.250 nan 0.000 0.447 56 W N 0.608 121.874 121.300 -0.057 0.000 2.736 56 W HA 0.693 5.353 4.660 -0.000 0.000 0.335 56 W C 0.128 176.615 176.519 -0.052 0.000 1.059 56 W CA -0.620 56.701 57.345 -0.041 0.000 1.226 56 W CB 2.589 32.037 29.460 -0.020 0.000 1.416 56 W HN 0.459 nan 8.180 nan 0.000 0.505 57 T N 2.169 116.833 114.554 0.185 0.000 2.833 57 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 57 T C -0.437 174.345 174.700 0.135 0.000 1.015 57 T CA -0.389 61.776 62.100 0.109 0.000 0.963 57 T CB 1.082 69.974 68.868 0.041 0.000 0.955 57 T HN 0.303 nan 8.240 nan 0.000 0.449 58 S N 2.551 118.343 115.700 0.153 0.000 2.585 58 S HA 0.705 5.175 4.470 -0.000 0.000 0.277 58 S C -0.297 174.385 174.600 0.138 0.000 1.241 58 S CA -0.309 57.980 58.200 0.149 0.000 1.041 58 S CB 0.721 64.028 63.200 0.178 0.000 0.987 58 S HN 0.665 nan 8.310 nan 0.000 0.512 59 T N 2.735 117.348 114.554 0.098 0.000 2.921 59 T HA 0.701 5.051 4.350 -0.000 0.000 0.297 59 T C -0.951 173.779 174.700 0.050 0.000 1.013 59 T CA -0.389 61.759 62.100 0.080 0.000 0.990 59 T CB 1.452 70.356 68.868 0.060 0.000 1.023 59 T HN 0.791 nan 8.240 nan 0.000 0.447 60 A N 3.267 126.120 122.820 0.054 0.000 2.380 60 A HA 0.934 5.254 4.320 -0.000 0.000 0.315 60 A C -0.925 176.685 177.584 0.042 0.000 1.101 60 A CA -0.736 51.321 52.037 0.033 0.000 0.771 60 A CB 0.886 19.929 19.000 0.073 0.000 1.287 60 A HN 0.829 nan 8.150 nan 0.000 0.436 61 I N 2.604 123.209 120.570 0.058 0.000 2.406 61 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 61 I C -0.352 175.828 176.117 0.104 0.000 0.999 61 I CA -0.403 60.927 61.300 0.049 0.000 1.124 61 I CB 1.425 39.446 38.000 0.035 0.000 1.289 61 I HN 0.713 nan 8.210 nan 0.000 0.441 62 I N 2.298 122.880 120.570 0.022 0.000 2.892 62 I HA 0.756 4.926 4.170 -0.000 0.000 0.306 62 I C -0.716 175.365 176.117 -0.060 0.000 1.078 62 I CA -0.228 61.061 61.300 -0.018 0.000 1.032 62 I CB 2.527 40.385 38.000 -0.236 0.000 1.229 62 I HN 0.482 nan 8.210 nan 0.000 0.435 63 T N 1.527 116.046 114.554 -0.059 0.000 2.626 63 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 63 T C -1.269 173.388 174.700 -0.072 0.000 0.983 63 T CA -0.586 61.480 62.100 -0.057 0.000 1.059 63 T CB 1.563 70.415 68.868 -0.027 0.000 1.396 63 T HN 0.862 nan 8.240 nan 0.000 0.519 64 Q N 1.576 121.351 119.800 -0.043 0.000 2.373 64 Q HA 0.437 4.777 4.340 -0.000 0.000 0.255 64 Q C -2.449 173.525 176.000 -0.043 0.000 0.980 64 Q CA -1.718 54.070 55.803 -0.026 0.000 0.882 64 Q CB 0.219 28.950 28.738 -0.013 0.000 1.249 64 Q HN 0.260 nan 8.270 nan 0.000 0.438 65 P HA -0.013 nan 4.420 nan 0.000 0.271 65 P C -0.967 176.303 177.300 -0.052 0.000 1.218 65 P CA -0.126 62.944 63.100 -0.051 0.000 0.780 65 P CB 0.485 32.201 31.700 0.026 0.000 0.901 66 D N 1.048 121.412 120.400 -0.061 0.000 2.371 66 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 66 D C 1.401 177.675 176.300 -0.044 0.000 1.218 66 D CA -0.531 53.439 54.000 -0.050 0.000 0.945 66 D CB -0.040 40.732 40.800 -0.047 0.000 1.137 66 D HN 0.307 nan 8.370 nan 0.000 0.464 67 A N 1.280 124.076 122.820 -0.040 0.000 1.869 67 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 67 A C 2.246 179.819 177.584 -0.017 0.000 1.203 67 A CA 3.364 55.380 52.037 -0.035 0.000 0.638 67 A CB -1.526 17.458 19.000 -0.028 0.000 0.831 67 A HN 0.842 nan 8.150 nan 0.000 0.450 68 A N -0.926 121.886 122.820 -0.014 0.000 1.882 68 A HA -0.366 3.954 4.320 -0.000 0.000 0.220 68 A C 2.071 179.667 177.584 0.019 0.000 1.253 68 A CA 2.330 54.366 52.037 -0.002 0.000 0.664 68 A CB -0.949 18.041 19.000 -0.016 0.000 0.838 68 A HN 0.678 nan 8.150 nan 0.000 0.460 69 Q N -1.654 118.154 119.800 0.014 0.000 2.437 69 Q HA 0.048 4.388 4.340 -0.000 0.000 0.210 69 Q C 1.599 177.679 176.000 0.133 0.000 0.972 69 Q CA 0.993 56.842 55.803 0.076 0.000 0.903 69 Q CB -0.005 28.753 28.738 0.033 0.000 0.967 69 Q HN 0.486 nan 8.270 nan 0.000 0.486 70 V N -1.139 118.814 119.914 0.065 0.000 3.635 70 V HA 0.147 4.267 4.120 -0.000 0.000 0.266 70 V C 1.599 177.736 176.094 0.072 0.000 1.316 70 V CA 0.834 63.162 62.300 0.046 0.000 1.060 70 V CB 0.234 31.980 31.823 -0.129 0.000 0.820 70 V HN 0.330 nan 8.190 nan 0.000 0.447 71 A N 0.399 123.253 122.820 0.055 0.000 1.873 71 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 71 A C 2.246 179.878 177.584 0.080 0.000 1.269 71 A CA 3.263 55.330 52.037 0.050 0.000 0.671 71 A CB -1.530 17.493 19.000 0.037 0.000 0.842 71 A HN 0.471 nan 8.150 nan 0.000 0.460 72 T N -1.923 112.691 114.554 0.099 0.000 2.602 72 T HA -0.303 4.047 4.350 -0.000 0.000 0.264 72 T C 1.758 176.536 174.700 0.130 0.000 1.085 72 T CA 2.354 64.517 62.100 0.105 0.000 1.164 72 T CB -0.564 68.376 68.868 0.120 0.000 0.860 72 T HN 0.552 nan 8.240 nan 0.000 0.442 73 Y N 1.491 121.834 120.300 0.071 0.000 2.242 73 Y HA -0.157 4.392 4.550 -0.000 0.000 0.291 73 Y C 2.715 178.643 175.900 0.048 0.000 1.137 73 Y CA 1.640 59.796 58.100 0.093 0.000 1.181 73 Y CB -0.337 38.244 38.460 0.202 0.000 0.989 73 Y HN 0.287 nan 8.280 nan 0.000 0.527 74 T N -0.454 114.200 114.554 0.167 0.000 2.770 74 T HA -0.152 4.198 4.350 -0.000 0.000 0.263 74 T C 1.555 176.267 174.700 0.021 0.000 1.039 74 T CA 1.250 63.397 62.100 0.078 0.000 1.142 74 T CB -0.476 68.409 68.868 0.028 0.000 0.868 74 T HN 0.276 nan 8.240 nan 0.000 0.435 75 N N 2.501 121.211 118.700 0.016 0.000 2.021 75 N HA -0.134 4.606 4.740 -0.000 0.000 0.198 75 N C 2.186 177.682 175.510 -0.022 0.000 1.041 75 N CA 1.776 54.826 53.050 0.000 0.000 0.862 75 N CB -1.044 37.446 38.487 0.005 0.000 1.048 75 N HN 0.507 nan 8.380 nan 0.000 0.427 76 A N 0.675 123.461 122.820 -0.056 0.000 1.948 76 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 76 A C 2.327 179.867 177.584 -0.073 0.000 1.177 76 A CA 1.286 53.266 52.037 -0.095 0.000 0.636 76 A CB -0.784 18.111 19.000 -0.174 0.000 0.815 76 A HN 0.289 nan 8.150 nan 0.000 0.449 77 L N -0.744 120.448 121.223 -0.053 0.000 2.179 77 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 77 L C 1.766 178.694 176.870 0.097 0.000 1.096 77 L CA 0.711 55.590 54.840 0.064 0.000 0.779 77 L CB -0.459 41.639 42.059 0.065 0.000 0.922 77 L HN 0.269 nan 8.230 nan 0.000 0.443 78 N N -0.598 118.126 118.700 0.040 0.000 2.459 78 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 78 N C 1.498 177.016 175.510 0.015 0.000 1.046 78 N CA 0.630 53.700 53.050 0.033 0.000 0.904 78 N CB -0.097 38.400 38.487 0.016 0.000 0.964 78 N HN 0.104 nan 8.380 nan 0.000 0.444 79 V N 1.526 121.436 119.914 -0.006 0.000 2.504 79 V HA -0.060 4.060 4.120 -0.000 0.000 0.215 79 V C 2.287 178.342 176.094 -0.065 0.000 1.123 79 V CA 0.694 62.973 62.300 -0.035 0.000 1.143 79 V CB -0.972 30.824 31.823 -0.045 0.000 0.743 79 V HN 0.224 nan 8.190 nan 0.000 0.494 80 L N -1.317 119.833 121.223 -0.122 0.000 2.357 80 L HA -0.237 4.103 4.340 -0.000 0.000 0.220 80 L C 1.898 178.432 176.870 -0.559 0.000 1.123 80 L CA 2.217 56.870 54.840 -0.311 0.000 0.782 80 L CB -0.609 41.233 42.059 -0.361 0.000 0.910 80 L HN 0.483 nan 8.230 nan 0.000 0.442 81 Y N -0.358 119.929 120.300 -0.020 0.000 2.432 81 Y HA 0.427 4.977 4.550 -0.000 0.000 0.252 81 Y C 2.070 177.965 175.900 -0.010 0.000 1.097 81 Y CA 0.203 58.296 58.100 -0.011 0.000 1.250 81 Y CB 0.597 39.053 38.460 -0.006 0.000 1.245 81 Y HN 0.215 nan 8.280 nan 0.000 0.522 82 G N 0.848 109.695 108.800 0.078 0.000 4.328 82 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.222 82 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.222 82 G C 1.422 176.348 174.900 0.045 0.000 1.366 82 G CA 0.833 45.958 45.100 0.040 0.000 1.115 82 G HN 0.708 nan 8.290 nan 0.000 0.667 83 G N -0.907 107.926 108.800 0.055 0.000 3.581 83 G HA2 0.374 4.334 3.960 -0.000 0.000 0.248 83 G HA3 0.374 4.334 3.960 -0.000 0.000 0.248 83 G C 0.673 175.601 174.900 0.047 0.000 1.037 83 G CA 1.033 46.157 45.100 0.041 0.000 0.902 83 G HN 0.442 nan 8.290 nan 0.000 0.512 84 N N 1.097 119.843 118.700 0.078 0.000 2.230 84 N HA 0.326 5.066 4.740 -0.000 0.000 0.202 84 N C 0.846 176.383 175.510 0.044 0.000 1.119 84 N CA 0.019 53.108 53.050 0.065 0.000 0.851 84 N CB 0.958 39.498 38.487 0.088 0.000 0.990 84 N HN 0.331 nan 8.380 nan 0.000 0.497 85 A N 1.592 124.455 122.820 0.072 0.000 2.462 85 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 85 A C -1.950 175.638 177.584 0.007 0.000 1.076 85 A CA -0.652 51.416 52.037 0.051 0.000 0.773 85 A CB -0.181 18.862 19.000 0.073 0.000 1.010 85 A HN 0.031 nan 8.150 nan 0.000 0.493 86 P HA 0.468 nan 4.420 nan 0.000 0.274 86 P C 0.291 177.582 177.300 -0.015 0.000 1.246 86 P CA -0.242 62.846 63.100 -0.019 0.000 0.795 86 P CB 0.349 32.033 31.700 -0.025 0.000 1.006 87 K N 0.448 120.836 120.400 -0.021 0.000 2.219 87 K HA 0.209 4.529 4.320 -0.000 0.000 0.258 87 K C 1.411 177.986 176.600 -0.042 0.000 1.008 87 K CA 0.250 56.523 56.287 -0.024 0.000 0.928 87 K CB -0.920 31.568 32.500 -0.021 0.000 0.983 87 K HN 0.502 nan 8.250 nan 0.000 0.484 88 I N -0.789 119.754 120.570 -0.045 0.000 2.286 88 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 88 I C 2.116 178.180 176.117 -0.088 0.000 1.115 88 I CA 2.080 63.337 61.300 -0.073 0.000 1.392 88 I CB -1.502 36.460 38.000 -0.063 0.000 1.065 88 I HN 0.726 nan 8.210 nan 0.000 0.418 89 S N 0.731 116.396 115.700 -0.059 0.000 2.377 89 S HA -0.344 4.126 4.470 -0.000 0.000 0.224 89 S C 1.920 176.485 174.600 -0.058 0.000 1.042 89 S CA 2.303 60.473 58.200 -0.050 0.000 1.086 89 S CB -0.826 62.355 63.200 -0.032 0.000 0.995 89 S HN 0.803 nan 8.310 nan 0.000 0.428 90 E N 0.179 120.349 120.200 -0.050 0.000 2.171 90 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 90 E C 2.024 178.579 176.600 -0.075 0.000 0.997 90 E CA 1.070 57.442 56.400 -0.045 0.000 0.810 90 E CB -0.173 29.508 29.700 -0.031 0.000 0.738 90 E HN 0.290 nan 8.360 nan 0.000 0.467 91 V N 0.565 120.398 119.914 -0.135 0.000 2.273 91 V HA -0.249 3.871 4.120 -0.000 0.000 0.242 91 V C 2.158 178.020 176.094 -0.387 0.000 1.035 91 V CA 1.676 63.810 62.300 -0.276 0.000 1.013 91 V CB -0.533 31.103 31.823 -0.312 0.000 0.652 91 V HN 0.234 nan 8.190 nan 0.000 0.452 92 Q N 0.178 119.795 119.800 -0.305 0.000 2.062 92 Q HA -0.303 4.037 4.340 -0.000 0.000 0.209 92 Q C 2.395 178.364 176.000 -0.052 0.000 0.996 92 Q CA 2.243 57.929 55.803 -0.196 0.000 0.859 92 Q CB -0.580 28.089 28.738 -0.116 0.000 0.920 92 Q HN 0.668 nan 8.270 nan 0.000 0.415 93 A N 1.655 124.452 122.820 -0.037 0.000 1.873 93 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 93 A C 1.938 179.559 177.584 0.061 0.000 1.193 93 A CA 1.925 53.969 52.037 0.011 0.000 0.629 93 A CB -1.063 17.937 19.000 -0.000 0.000 0.826 93 A HN 0.521 nan 8.150 nan 0.000 0.447 94 N N -1.287 117.454 118.700 0.068 0.000 2.166 94 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 94 N C 1.599 177.274 175.510 0.276 0.000 1.019 94 N CA 1.519 54.657 53.050 0.145 0.000 0.856 94 N CB -0.243 38.330 38.487 0.144 0.000 0.993 94 N HN 0.328 nan 8.380 nan 0.000 0.426 95 F N 1.561 121.500 119.950 -0.019 0.000 2.031 95 F HA -0.107 4.420 4.527 0.000 0.000 0.295 95 F C 2.759 178.592 175.800 0.054 0.000 1.133 95 F CA 0.404 58.396 58.000 -0.013 0.000 1.188 95 F CB -1.407 37.562 39.000 -0.052 0.000 0.974 95 F HN -0.119 nan 8.300 nan 0.000 0.473 96 I N -0.882 119.834 120.570 0.242 0.000 2.264 96 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 96 I C 2.775 179.001 176.117 0.183 0.000 1.111 96 I CA 1.613 63.010 61.300 0.161 0.000 1.382 96 I CB -0.932 37.102 38.000 0.056 0.000 1.060 96 I HN 0.393 nan 8.210 nan 0.000 0.418 97 S N 0.223 116.011 115.700 0.146 0.000 2.359 97 S HA -0.287 4.183 4.470 -0.000 0.000 0.222 97 S C 2.269 176.949 174.600 0.133 0.000 1.038 97 S CA 1.775 60.049 58.200 0.123 0.000 1.051 97 S CB -0.510 62.745 63.200 0.092 0.000 0.944 97 S HN 0.646 nan 8.310 nan 0.000 0.433 98 R N -0.298 120.276 120.500 0.124 0.000 2.119 98 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 98 R C 2.102 178.460 176.300 0.097 0.000 1.146 98 R CA 1.733 57.877 56.100 0.074 0.000 0.962 98 R CB -1.228 29.078 30.300 0.010 0.000 0.863 98 R HN 0.623 nan 8.270 nan 0.000 0.442 99 F N 1.975 121.938 119.950 0.021 0.000 2.051 99 F HA -0.277 4.250 4.527 0.000 0.000 0.296 99 F C 2.722 178.573 175.800 0.086 0.000 1.122 99 F CA 2.181 60.210 58.000 0.049 0.000 1.201 99 F CB -0.410 38.625 39.000 0.059 0.000 0.978 99 F HN 0.071 nan 8.300 nan 0.000 0.472 100 S N -0.682 115.240 115.700 0.370 0.000 2.382 100 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 100 S C 2.068 176.745 174.600 0.128 0.000 1.027 100 S CA 1.304 59.659 58.200 0.258 0.000 0.991 100 S CB -0.978 62.348 63.200 0.211 0.000 0.823 100 S HN 0.408 nan 8.310 nan 0.000 0.469 101 S N 2.472 118.222 115.700 0.084 0.000 2.383 101 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 101 S C 2.284 176.882 174.600 -0.003 0.000 1.030 101 S CA 1.156 59.379 58.200 0.040 0.000 1.002 101 S CB -0.777 62.441 63.200 0.030 0.000 0.829 101 S HN 0.808 nan 8.310 nan 0.000 0.467 102 A N 0.432 123.221 122.820 -0.052 0.000 1.930 102 A HA 0.097 4.416 4.320 -0.000 0.000 0.215 102 A C 1.848 179.342 177.584 -0.150 0.000 1.176 102 A CA 0.787 52.754 52.037 -0.117 0.000 0.632 102 A CB -0.744 18.152 19.000 -0.172 0.000 0.819 102 A HN 0.453 nan 8.150 nan 0.000 0.445 103 F N 1.916 121.671 119.950 -0.325 0.000 2.171 103 F HA -0.192 4.335 4.527 0.000 0.000 0.300 103 F C 2.658 178.366 175.800 -0.152 0.000 1.090 103 F CA 1.975 59.797 58.000 -0.296 0.000 1.293 103 F CB 0.023 38.855 39.000 -0.280 0.000 1.013 103 F HN 0.320 nan 8.300 nan 0.000 0.486 104 S N -0.651 115.104 115.700 0.092 0.000 2.562 104 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 104 S C 1.899 176.471 174.600 -0.046 0.000 0.975 104 S CA 0.349 58.575 58.200 0.043 0.000 0.918 104 S CB -0.365 62.878 63.200 0.073 0.000 0.772 104 S HN 0.308 nan 8.310 nan 0.000 0.531 105 A N 1.779 124.548 122.820 -0.084 0.000 1.943 105 A HA 0.372 4.692 4.320 -0.000 0.000 0.213 105 A C 2.047 179.548 177.584 -0.137 0.000 1.181 105 A CA 0.407 52.390 52.037 -0.090 0.000 0.653 105 A CB -0.659 18.295 19.000 -0.077 0.000 0.833 105 A HN 0.464 nan 8.150 nan 0.000 0.451 106 L N -0.475 120.615 121.223 -0.221 0.000 1.970 106 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 106 L C 2.804 179.496 176.870 -0.297 0.000 1.071 106 L CA 1.978 56.643 54.840 -0.293 0.000 0.751 106 L CB -0.391 41.376 42.059 -0.487 0.000 0.889 106 L HN 0.466 nan 8.230 nan 0.000 0.432 107 S N -0.565 114.940 115.700 -0.325 0.000 2.372 107 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 107 S C 1.837 176.359 174.600 -0.129 0.000 1.044 107 S CA 1.793 59.861 58.200 -0.220 0.000 1.050 107 S CB -0.225 62.900 63.200 -0.125 0.000 0.901 107 S HN 0.422 nan 8.310 nan 0.000 0.447 108 E N 0.436 120.579 120.200 -0.096 0.000 2.085 108 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 108 E C 2.235 178.797 176.600 -0.065 0.000 0.994 108 E CA 1.126 57.487 56.400 -0.064 0.000 0.801 108 E CB -0.748 28.923 29.700 -0.048 0.000 0.743 108 E HN 0.458 nan 8.360 nan 0.000 0.453 109 V N 1.620 121.485 119.914 -0.082 0.000 2.223 109 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 109 V C 2.604 178.658 176.094 -0.066 0.000 1.045 109 V CA 1.487 63.747 62.300 -0.066 0.000 1.000 109 V CB -0.671 31.110 31.823 -0.070 0.000 0.635 109 V HN 0.238 nan 8.190 nan 0.000 0.445 110 L N 0.214 121.375 121.223 -0.105 0.000 2.270 110 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 110 L C 2.247 179.087 176.870 -0.050 0.000 1.107 110 L CA 2.036 56.819 54.840 -0.094 0.000 0.772 110 L CB -0.666 41.272 42.059 -0.202 0.000 0.902 110 L HN 0.497 nan 8.230 nan 0.000 0.439 111 D N -0.040 120.330 120.400 -0.050 0.000 2.120 111 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 111 D C 1.922 178.211 176.300 -0.019 0.000 0.972 111 D CA 0.970 54.953 54.000 -0.029 0.000 0.837 111 D CB -0.023 40.759 40.800 -0.029 0.000 0.989 111 D HN 0.154 nan 8.370 nan 0.000 0.469 112 N N -0.593 118.093 118.700 -0.022 0.000 2.430 112 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 112 N C -0.090 175.416 175.510 -0.008 0.000 1.032 112 N CA 0.093 53.134 53.050 -0.015 0.000 0.893 112 N CB 0.113 38.589 38.487 -0.018 0.000 0.957 112 N HN 0.385 nan 8.380 nan 0.000 0.442 113 Q N 0.234 120.031 119.800 -0.004 0.000 2.386 113 Q HA -0.016 4.324 4.340 -0.000 0.000 0.282 113 Q C 1.515 177.520 176.000 0.007 0.000 1.050 113 Q CA 0.300 56.107 55.803 0.005 0.000 0.918 113 Q CB 0.793 29.541 28.738 0.017 0.000 1.266 113 Q HN 0.243 nan 8.270 nan 0.000 0.423 114 K N 1.652 122.058 120.400 0.009 0.000 2.032 114 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 114 K C 1.033 177.640 176.600 0.011 0.000 1.054 114 K CA 2.177 58.469 56.287 0.008 0.000 0.941 114 K CB -0.616 31.889 32.500 0.008 0.000 0.720 114 K HN 0.569 nan 8.250 nan 0.000 0.449 115 E N 1.155 121.365 120.200 0.017 0.000 2.089 115 E HA 0.325 4.675 4.350 -0.000 0.000 0.284 115 E C -0.661 175.953 176.600 0.023 0.000 1.023 115 E CA -0.596 55.817 56.400 0.020 0.000 0.819 115 E CB 0.218 29.935 29.700 0.027 0.000 1.076 115 E HN 0.473 nan 8.360 nan 0.000 0.396 116 R N 2.991 123.499 120.500 0.015 0.000 2.679 116 R HA 0.239 4.579 4.340 -0.000 0.000 0.268 116 R C 0.438 176.750 176.300 0.020 0.000 1.044 116 R CA 0.262 56.368 56.100 0.011 0.000 1.105 116 R CB 0.545 30.845 30.300 0.000 0.000 0.989 116 R HN 0.602 nan 8.270 nan 0.000 0.447 117 E N 1.200 121.414 120.200 0.024 0.000 2.266 117 E HA 0.213 4.563 4.350 -0.000 0.000 0.268 117 E C -1.344 175.272 176.600 0.028 0.000 0.879 117 E CA -0.925 55.508 56.400 0.054 0.000 0.762 117 E CB 1.465 31.233 29.700 0.113 0.000 1.199 117 E HN 0.082 nan 8.360 nan 0.000 0.422 118 K N 4.028 124.439 120.400 0.018 0.000 2.404 118 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 118 K C -1.521 175.139 176.600 0.100 0.000 1.026 118 K CA -0.290 56.001 56.287 0.007 0.000 0.951 118 K CB 0.465 32.943 32.500 -0.036 0.000 1.203 118 K HN 0.419 nan 8.250 nan 0.000 0.446 119 L N 2.915 124.177 121.223 0.064 0.000 2.334 119 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 119 L C -0.795 176.134 176.870 0.099 0.000 1.014 119 L CA -0.509 54.381 54.840 0.083 0.000 0.815 119 L CB 2.282 44.217 42.059 -0.206 0.000 1.268 119 L HN 0.598 nan 8.230 nan 0.000 0.428 120 T N 4.799 119.480 114.554 0.213 0.000 2.886 120 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 120 T C -0.917 173.935 174.700 0.254 0.000 1.012 120 T CA -0.303 61.912 62.100 0.191 0.000 0.982 120 T CB 1.959 70.906 68.868 0.133 0.000 1.018 120 T HN 0.451 nan 8.240 nan 0.000 0.451 121 I N 3.604 124.290 120.570 0.193 0.000 2.478 121 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 121 I C -1.002 175.155 176.117 0.067 0.000 1.042 121 I CA -0.423 60.946 61.300 0.115 0.000 1.067 121 I CB 1.075 39.172 38.000 0.160 0.000 1.233 121 I HN 0.814 nan 8.210 nan 0.000 0.431 122 E N 5.755 125.975 120.200 0.034 0.000 2.413 122 E HA 0.373 4.723 4.350 -0.000 0.000 0.277 122 E C -1.734 174.874 176.600 0.014 0.000 0.958 122 E CA -1.034 55.382 56.400 0.028 0.000 0.779 122 E CB 1.373 31.091 29.700 0.030 0.000 1.278 122 E HN 0.535 nan 8.360 nan 0.000 0.456 123 Q N 1.375 121.184 119.800 0.014 0.000 2.289 123 Q HA 0.117 4.457 4.340 -0.000 0.000 0.273 123 Q C 0.545 176.549 176.000 0.007 0.000 1.029 123 Q CA 0.137 55.945 55.803 0.008 0.000 0.896 123 Q CB 1.024 29.767 28.738 0.010 0.000 1.182 123 Q HN 0.605 nan 8.270 nan 0.000 0.385 124 S N 1.293 116.995 115.700 0.003 0.000 2.368 124 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 124 S C 0.849 175.452 174.600 0.006 0.000 1.044 124 S CA 0.866 59.069 58.200 0.005 0.000 1.062 124 S CB 0.131 63.333 63.200 0.003 0.000 0.931 124 S HN 0.460 nan 8.310 nan 0.000 0.440 125 V N 2.779 122.696 119.914 0.005 0.000 2.350 125 V HA 0.292 4.412 4.120 -0.000 0.000 0.276 125 V C -0.150 175.947 176.094 0.006 0.000 1.028 125 V CA -0.787 61.516 62.300 0.005 0.000 0.860 125 V CB 1.346 33.171 31.823 0.004 0.000 0.990 125 V HN 0.149 nan 8.190 nan 0.000 0.453 126 K N 3.435 123.839 120.400 0.006 0.000 2.472 126 K HA 0.367 4.687 4.320 -0.000 0.000 0.280 126 K C 1.152 177.756 176.600 0.007 0.000 1.028 126 K CA 1.280 57.572 56.287 0.007 0.000 1.045 126 K CB 0.050 32.554 32.500 0.007 0.000 0.902 126 K HN 1.065 nan 8.250 nan 0.000 0.478 127 G N 1.933 110.738 108.800 0.008 0.000 2.143 127 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 127 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 127 G C -0.138 174.766 174.900 0.006 0.000 0.991 127 G CA 0.064 45.168 45.100 0.007 0.000 0.689 127 G HN 0.536 nan 8.290 nan 0.000 0.522 128 Q N -1.088 118.715 119.800 0.006 0.000 2.365 128 Q HA 0.725 5.065 4.340 -0.000 0.000 0.269 128 Q C 1.305 177.309 176.000 0.006 0.000 1.061 128 Q CA -0.061 55.745 55.803 0.005 0.000 0.816 128 Q CB 1.601 30.341 28.738 0.004 0.000 1.325 128 Q HN 0.495 nan 8.270 nan 0.000 0.446 129 A N 4.156 126.979 122.820 0.006 0.000 1.873 129 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 129 A C 0.439 178.026 177.584 0.006 0.000 1.186 129 A CA 1.071 53.113 52.037 0.008 0.000 0.616 129 A CB 0.121 19.125 19.000 0.008 0.000 0.823 129 A HN 0.607 nan 8.150 nan 0.000 0.442 130 L N -0.594 120.630 121.223 0.001 0.000 2.393 130 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 130 L C -2.578 174.290 176.870 -0.003 0.000 1.002 130 L CA -2.340 52.497 54.840 -0.004 0.000 0.818 130 L CB 2.459 44.514 42.059 -0.007 0.000 1.369 130 L HN 0.057 nan 8.230 nan 0.000 0.412 131 P HA 0.277 nan 4.420 nan 0.000 0.276 131 P C -1.389 175.901 177.300 -0.015 0.000 1.261 131 P CA -0.522 62.572 63.100 -0.012 0.000 0.800 131 P CB 1.079 32.776 31.700 -0.004 0.000 1.066 132 L N 0.483 121.686 121.223 -0.033 0.000 2.334 132 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 132 L C 0.617 177.461 176.870 -0.043 0.000 1.036 132 L CA -0.204 54.611 54.840 -0.041 0.000 0.807 132 L CB 0.921 42.937 42.059 -0.071 0.000 1.231 132 L HN 0.356 nan 8.230 nan 0.000 0.438 133 S N 1.540 117.222 115.700 -0.029 0.000 2.474 133 S HA 0.585 5.055 4.470 -0.000 0.000 0.321 133 S C -0.264 174.323 174.600 -0.021 0.000 1.080 133 S CA -0.579 57.612 58.200 -0.014 0.000 1.106 133 S CB 1.293 64.498 63.200 0.008 0.000 0.984 133 S HN 0.377 nan 8.310 nan 0.000 0.464 134 V N 2.034 121.927 119.914 -0.035 0.000 2.532 134 V HA 0.994 5.114 4.120 -0.000 0.000 0.295 134 V C -0.065 176.095 176.094 0.111 0.000 1.041 134 V CA -0.690 61.604 62.300 -0.009 0.000 0.926 134 V CB 1.361 33.046 31.823 -0.229 0.000 0.992 134 V HN 0.802 nan 8.190 nan 0.000 0.457 135 S N 3.266 119.083 115.700 0.195 0.000 2.556 135 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 135 S C -1.574 173.203 174.600 0.295 0.000 1.135 135 S CA -0.628 57.695 58.200 0.206 0.000 0.858 135 S CB 2.152 65.430 63.200 0.130 0.000 1.114 135 S HN 1.471 nan 8.310 nan 0.000 0.468 136 Y N 1.201 121.564 120.300 0.106 0.000 2.470 136 Y HA 0.668 5.218 4.550 -0.000 0.000 0.341 136 Y C -1.312 174.645 175.900 0.094 0.000 1.021 136 Y CA -0.953 57.202 58.100 0.091 0.000 1.025 136 Y CB 1.772 40.305 38.460 0.122 0.000 1.266 136 Y HN 0.840 nan 8.280 nan 0.000 0.448 137 V N 5.332 124.902 119.914 -0.573 0.000 2.472 137 V HA 0.808 4.928 4.120 -0.000 0.000 0.290 137 V C -0.797 174.823 176.094 -0.791 0.000 1.037 137 V CA 0.113 62.133 62.300 -0.467 0.000 0.908 137 V CB 1.480 33.164 31.823 -0.232 0.000 0.985 137 V HN 0.825 nan 8.190 nan 0.000 0.454 138 S N 3.072 118.589 115.700 -0.305 0.000 2.543 138 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 138 S C 0.890 175.537 174.600 0.078 0.000 1.149 138 S CA 0.190 58.310 58.200 -0.133 0.000 0.866 138 S CB 1.953 65.141 63.200 -0.021 0.000 1.111 138 S HN 0.869 nan 8.310 nan 0.000 0.457 139 T N 2.101 116.706 114.554 0.085 0.000 2.731 139 T HA -0.169 4.181 4.350 -0.000 0.000 0.259 139 T C 1.036 175.838 174.700 0.171 0.000 1.054 139 T CA 2.539 64.720 62.100 0.134 0.000 1.158 139 T CB -0.602 68.309 68.868 0.071 0.000 0.847 139 T HN 0.826 nan 8.240 nan 0.000 0.470 140 T N -1.176 113.364 114.554 -0.023 0.000 2.932 140 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 140 T C 1.130 175.474 174.700 -0.593 0.000 1.039 140 T CA -0.232 61.653 62.100 -0.359 0.000 1.024 140 T CB 1.626 70.362 68.868 -0.220 0.000 1.090 140 T HN 0.109 nan 8.240 nan 0.000 0.496 141 A N 2.097 124.204 122.820 -1.188 0.000 1.827 141 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 141 A C 2.061 179.482 177.584 -0.272 0.000 1.212 141 A CA 2.124 53.705 52.037 -0.760 0.000 0.624 141 A CB -1.482 16.935 19.000 -0.971 0.000 0.853 141 A HN 1.049 nan 8.150 nan 0.000 0.450 142 E N -0.408 119.646 120.200 -0.243 0.000 2.187 142 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 142 E C 1.886 178.456 176.600 -0.049 0.000 1.004 142 E CA 1.452 57.786 56.400 -0.111 0.000 0.813 142 E CB -0.569 29.065 29.700 -0.109 0.000 0.736 142 E HN 0.528 nan 8.360 nan 0.000 0.468 143 G N 0.389 109.152 108.800 -0.061 0.000 2.422 143 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 143 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 143 G C 1.634 176.609 174.900 0.125 0.000 1.146 143 G CA 0.795 45.906 45.100 0.018 0.000 0.769 143 G HN 0.430 nan 8.290 nan 0.000 0.547 144 A N -0.042 122.855 122.820 0.128 0.000 1.968 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 144 A C 2.211 179.967 177.584 0.286 0.000 1.169 144 A CA 1.826 54.028 52.037 0.275 0.000 0.638 144 A CB -0.363 18.740 19.000 0.172 0.000 0.812 144 A HN 0.454 nan 8.150 nan 0.000 0.446 145 Q N -0.537 119.349 119.800 0.145 0.000 1.967 145 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 145 Q C 2.560 178.617 176.000 0.096 0.000 0.985 145 Q CA 2.420 58.286 55.803 0.104 0.000 0.839 145 Q CB -0.304 28.460 28.738 0.043 0.000 0.906 145 Q HN 0.588 nan 8.270 nan 0.000 0.423 146 R N 0.166 120.705 120.500 0.065 0.000 2.094 146 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 146 R C 2.338 178.661 176.300 0.037 0.000 1.137 146 R CA 2.539 58.663 56.100 0.041 0.000 0.943 146 R CB -2.225 28.085 30.300 0.017 0.000 0.850 146 R HN 0.577 nan 8.270 nan 0.000 0.433 147 R N 0.445 120.980 120.500 0.058 0.000 2.193 147 R HA 0.173 4.513 4.340 -0.000 0.000 0.229 147 R C 2.323 178.567 176.300 -0.093 0.000 1.110 147 R CA 1.642 57.714 56.100 -0.046 0.000 0.988 147 R CB -1.194 29.116 30.300 0.017 0.000 0.871 147 R HN 0.566 nan 8.270 nan 0.000 0.458 148 L N 0.007 121.258 121.223 0.045 0.000 1.938 148 L HA 0.156 4.496 4.340 -0.000 0.000 0.212 148 L C 2.871 179.829 176.870 0.146 0.000 1.085 148 L CA 2.332 57.244 54.840 0.120 0.000 0.760 148 L CB -1.170 41.016 42.059 0.210 0.000 0.888 148 L HN 0.395 nan 8.230 nan 0.000 0.433 149 A N -0.598 122.306 122.820 0.138 0.000 1.969 149 A HA -0.392 3.928 4.320 -0.000 0.000 0.223 149 A C 2.281 179.944 177.584 0.131 0.000 1.218 149 A CA 3.456 55.590 52.037 0.161 0.000 0.667 149 A CB -1.638 17.430 19.000 0.114 0.000 0.826 149 A HN 0.672 nan 8.150 nan 0.000 0.472 150 E N -1.543 118.679 120.200 0.036 0.000 2.005 150 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 150 E C 1.884 178.452 176.600 -0.052 0.000 1.010 150 E CA 1.508 57.871 56.400 -0.061 0.000 0.825 150 E CB -1.198 28.383 29.700 -0.199 0.000 0.769 150 E HN 0.824 nan 8.360 nan 0.000 0.456 151 Y N 0.256 120.505 120.300 -0.085 0.000 2.298 151 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 151 Y C 2.473 178.366 175.900 -0.011 0.000 1.164 151 Y CA 1.278 59.301 58.100 -0.128 0.000 1.229 151 Y CB -0.219 38.080 38.460 -0.269 0.000 0.977 151 Y HN 0.207 nan 8.280 nan 0.000 0.538 152 I N -0.397 120.350 120.570 0.295 0.000 2.110 152 I HA -0.354 3.816 4.170 -0.000 0.000 0.236 152 I C 2.871 179.137 176.117 0.248 0.000 1.068 152 I CA 1.649 63.157 61.300 0.346 0.000 1.333 152 I CB -0.900 37.244 38.000 0.239 0.000 1.054 152 I HN 0.306 nan 8.210 nan 0.000 0.402 153 Q N 0.260 120.185 119.800 0.209 0.000 2.226 153 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 153 Q C 1.982 178.056 176.000 0.124 0.000 0.975 153 Q CA 1.644 57.572 55.803 0.208 0.000 0.866 153 Q CB -1.041 27.807 28.738 0.183 0.000 0.915 153 Q HN 0.572 nan 8.270 nan 0.000 0.440 154 Q N -0.653 119.184 119.800 0.063 0.000 2.439 154 Q HA -0.041 4.299 4.340 -0.000 0.000 0.211 154 Q C 1.577 177.575 176.000 -0.003 0.000 0.978 154 Q CA 1.300 57.107 55.803 0.005 0.000 0.897 154 Q CB 0.050 28.763 28.738 -0.041 0.000 0.956 154 Q HN 0.602 nan 8.270 nan 0.000 0.483 155 V N -0.814 119.107 119.914 0.011 0.000 2.806 155 V HA -0.108 4.012 4.120 -0.000 0.000 0.239 155 V C 1.603 177.698 176.094 0.002 0.000 1.113 155 V CA 1.184 63.431 62.300 -0.087 0.000 1.137 155 V CB -0.003 31.648 31.823 -0.288 0.000 0.865 155 V HN 0.261 nan 8.190 nan 0.000 0.482 156 D N 0.624 121.148 120.400 0.206 0.000 2.149 156 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 156 D C 1.988 178.357 176.300 0.116 0.000 1.001 156 D CA 2.126 56.320 54.000 0.324 0.000 0.849 156 D CB 0.119 41.216 40.800 0.495 0.000 0.939 156 D HN 0.563 nan 8.370 nan 0.000 0.449 157 E N 0.028 120.275 120.200 0.078 0.000 2.007 157 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 157 E C 2.098 178.686 176.600 -0.019 0.000 0.999 157 E CA 0.971 57.380 56.400 0.016 0.000 0.811 157 E CB -0.243 29.469 29.700 0.020 0.000 0.762 157 E HN 0.380 nan 8.360 nan 0.000 0.450 158 E N 0.595 120.780 120.200 -0.024 0.000 2.208 158 E HA -0.253 4.096 4.350 -0.000 0.000 0.202 158 E C 1.976 178.539 176.600 -0.062 0.000 1.014 158 E CA 1.399 57.772 56.400 -0.045 0.000 0.819 158 E CB 0.133 29.799 29.700 -0.057 0.000 0.735 158 E HN 0.073 nan 8.360 nan 0.000 0.469 159 V N 0.628 120.499 119.914 -0.072 0.000 2.300 159 V HA -0.146 3.974 4.120 -0.000 0.000 0.241 159 V C 2.453 178.450 176.094 -0.162 0.000 1.034 159 V CA 1.469 63.702 62.300 -0.112 0.000 1.021 159 V CB -0.748 31.016 31.823 -0.099 0.000 0.662 159 V HN 0.429 nan 8.190 nan 0.000 0.458 160 A N 0.166 122.886 122.820 -0.166 0.000 1.927 160 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 160 A C 2.203 179.723 177.584 -0.107 0.000 1.185 160 A CA 2.408 54.332 52.037 -0.189 0.000 0.639 160 A CB -0.563 18.339 19.000 -0.163 0.000 0.820 160 A HN 0.583 nan 8.150 nan 0.000 0.451 161 K N -0.954 119.405 120.400 -0.070 0.000 2.283 161 K HA -0.043 4.276 4.320 -0.000 0.000 0.202 161 K C 2.131 178.714 176.600 -0.028 0.000 1.048 161 K CA 1.300 57.565 56.287 -0.036 0.000 0.948 161 K CB -0.164 32.319 32.500 -0.030 0.000 0.742 161 K HN 0.686 nan 8.250 nan 0.000 0.458 162 E N 1.191 121.362 120.200 -0.049 0.000 2.250 162 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 162 E C 1.800 178.391 176.600 -0.015 0.000 0.986 162 E CA 0.258 56.639 56.400 -0.031 0.000 0.849 162 E CB -0.532 29.142 29.700 -0.043 0.000 0.797 162 E HN 0.198 nan 8.360 nan 0.000 0.482 163 L N -0.067 121.124 121.223 -0.053 0.000 2.240 163 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 163 L C 3.145 180.113 176.870 0.165 0.000 1.106 163 L CA 1.375 56.213 54.840 -0.004 0.000 0.793 163 L CB -0.152 41.749 42.059 -0.263 0.000 0.927 163 L HN 0.502 nan 8.230 nan 0.000 0.446 164 E N 0.138 120.395 120.200 0.095 0.000 2.028 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 164 E C 2.231 178.883 176.600 0.087 0.000 0.988 164 E CA 1.654 58.120 56.400 0.110 0.000 0.799 164 E CB -1.068 28.666 29.700 0.057 0.000 0.755 164 E HN 0.186 nan 8.360 nan 0.000 0.447 165 V N 2.060 122.007 119.914 0.055 0.000 2.317 165 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 165 V C 2.063 178.195 176.094 0.062 0.000 1.065 165 V CA 2.466 64.792 62.300 0.045 0.000 1.049 165 V CB -0.563 31.275 31.823 0.025 0.000 0.651 165 V HN 0.529 nan 8.190 nan 0.000 0.450 166 D N -0.760 119.694 120.400 0.090 0.000 2.149 166 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 166 D C 2.052 178.426 176.300 0.124 0.000 0.972 166 D CA 0.776 54.842 54.000 0.109 0.000 0.835 166 D CB -0.184 40.691 40.800 0.124 0.000 0.966 166 D HN 0.317 nan 8.370 nan 0.000 0.476 167 L N 0.535 121.844 121.223 0.143 0.000 2.056 167 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 167 L C 2.250 179.144 176.870 0.040 0.000 1.078 167 L CA 1.096 55.975 54.840 0.066 0.000 0.749 167 L CB -0.018 42.032 42.059 -0.016 0.000 0.901 167 L HN -0.040 nan 8.230 nan 0.000 0.433 168 K N 0.005 120.431 120.400 0.044 0.000 2.020 168 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 168 K C 1.677 178.295 176.600 0.030 0.000 1.050 168 K CA 1.878 58.182 56.287 0.028 0.000 0.929 168 K CB -0.442 32.075 32.500 0.029 0.000 0.714 168 K HN 0.339 nan 8.250 nan 0.000 0.443 169 D N 0.624 121.051 120.400 0.044 0.000 2.123 169 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 169 D C 1.691 178.025 176.300 0.056 0.000 0.992 169 D CA 0.905 54.933 54.000 0.046 0.000 0.833 169 D CB -0.295 40.535 40.800 0.051 0.000 0.954 169 D HN 0.156 nan 8.370 nan 0.000 0.455 170 N N 0.250 118.997 118.700 0.079 0.000 2.142 170 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 170 N C 2.074 177.611 175.510 0.045 0.000 1.023 170 N CA 0.339 53.459 53.050 0.115 0.000 0.852 170 N CB -0.181 38.431 38.487 0.207 0.000 0.998 170 N HN 0.271 nan 8.380 nan 0.000 0.424 171 I N 0.983 121.561 120.570 0.012 0.000 2.127 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 171 I C 1.869 177.972 176.117 -0.023 0.000 1.075 171 I CA 1.208 62.491 61.300 -0.027 0.000 1.334 171 I CB -0.583 37.401 38.000 -0.028 0.000 1.040 171 I HN 0.117 nan 8.210 nan 0.000 0.405 172 T N 1.259 115.811 114.554 -0.003 0.000 2.803 172 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 172 T C 1.812 176.512 174.700 0.000 0.000 1.052 172 T CA 1.429 63.529 62.100 -0.001 0.000 1.136 172 T CB -0.319 68.553 68.868 0.007 0.000 0.864 172 T HN 0.329 nan 8.240 nan 0.000 0.467 173 L N 0.453 121.682 121.223 0.011 0.000 2.049 173 L HA -0.025 4.314 4.340 -0.000 0.000 0.203 173 L C 2.622 179.483 176.870 -0.014 0.000 1.074 173 L CA 1.329 56.178 54.840 0.014 0.000 0.749 173 L CB -0.377 41.710 42.059 0.047 0.000 0.907 173 L HN -0.004 nan 8.230 nan 0.000 0.439 174 Q N -0.300 119.470 119.800 -0.051 0.000 2.135 174 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 174 Q C 2.199 178.151 176.000 -0.081 0.000 0.981 174 Q CA 2.239 57.975 55.803 -0.110 0.000 0.856 174 Q CB -0.704 27.895 28.738 -0.232 0.000 0.902 174 Q HN 0.568 nan 8.270 nan 0.000 0.425 175 T N 0.945 115.463 114.554 -0.060 0.000 2.674 175 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 175 T C 1.860 176.542 174.700 -0.031 0.000 1.039 175 T CA 1.813 63.887 62.100 -0.044 0.000 1.150 175 T CB -0.091 68.756 68.868 -0.035 0.000 0.864 175 T HN 0.115 nan 8.240 nan 0.000 0.427 176 K N 0.392 120.779 120.400 -0.022 0.000 2.283 176 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 176 K C 2.278 178.870 176.600 -0.013 0.000 1.048 176 K CA 1.089 57.368 56.287 -0.013 0.000 0.948 176 K CB -0.484 32.013 32.500 -0.006 0.000 0.742 176 K HN 0.159 nan 8.250 nan 0.000 0.458 177 T N -0.263 114.280 114.554 -0.018 0.000 3.014 177 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 177 T C 1.069 175.756 174.700 -0.021 0.000 1.078 177 T CA 0.645 62.736 62.100 -0.015 0.000 1.135 177 T CB 0.072 68.934 68.868 -0.010 0.000 0.895 177 T HN 0.145 nan 8.240 nan 0.000 0.480 178 L N 0.505 121.709 121.223 -0.032 0.000 2.607 178 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 178 L C 3.016 179.872 176.870 -0.024 0.000 1.123 178 L CA 0.421 55.242 54.840 -0.031 0.000 0.890 178 L CB -0.581 41.452 42.059 -0.045 0.000 1.103 178 L HN 0.264 nan 8.230 nan 0.000 0.468 179 Q N 0.645 120.433 119.800 -0.020 0.000 2.036 179 Q HA -0.112 4.227 4.340 -0.000 0.000 0.195 179 Q C 2.248 178.241 176.000 -0.011 0.000 0.971 179 Q CA 1.476 57.270 55.803 -0.015 0.000 0.826 179 Q CB -1.020 27.710 28.738 -0.013 0.000 0.896 179 Q HN 0.556 nan 8.270 nan 0.000 0.449 180 E N 1.009 121.204 120.200 -0.009 0.000 2.267 180 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 180 E C 2.199 178.795 176.600 -0.006 0.000 0.998 180 E CA 2.166 58.562 56.400 -0.006 0.000 0.830 180 E CB -0.790 28.908 29.700 -0.003 0.000 0.751 180 E HN 0.979 nan 8.360 nan 0.000 0.491 181 S N -0.297 115.397 115.700 -0.009 0.000 2.387 181 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 181 S C 2.125 176.720 174.600 -0.009 0.000 1.041 181 S CA 0.854 59.049 58.200 -0.008 0.000 0.959 181 S CB -0.195 62.999 63.200 -0.011 0.000 0.843 181 S HN 0.469 nan 8.310 nan 0.000 0.488 182 L N 1.438 122.655 121.223 -0.011 0.000 2.465 182 L HA 0.127 4.467 4.340 -0.000 0.000 0.224 182 L C 3.153 180.018 176.870 -0.008 0.000 1.145 182 L CA 1.240 56.074 54.840 -0.010 0.000 0.834 182 L CB -1.033 41.018 42.059 -0.012 0.000 0.944 182 L HN 0.664 nan 8.230 nan 0.000 0.451 183 E N 0.083 120.279 120.200 -0.007 0.000 2.299 183 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 183 E C 2.057 178.654 176.600 -0.004 0.000 0.998 183 E CA 1.345 57.742 56.400 -0.005 0.000 0.851 183 E CB -0.591 29.107 29.700 -0.005 0.000 0.795 183 E HN 0.460 nan 8.360 nan 0.000 0.492 184 T N -0.921 113.630 114.554 -0.004 0.000 3.044 184 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 184 T C 2.462 177.160 174.700 -0.004 0.000 1.073 184 T CA 0.953 63.051 62.100 -0.003 0.000 1.125 184 T CB 0.307 69.173 68.868 -0.002 0.000 0.908 184 T HN 0.566 nan 8.240 nan 0.000 0.480 185 Q N 1.080 120.877 119.800 -0.005 0.000 2.297 185 Q HA 0.151 4.491 4.340 -0.000 0.000 0.204 185 Q C 1.967 177.965 176.000 -0.005 0.000 0.962 185 Q CA 1.558 57.358 55.803 -0.005 0.000 0.879 185 Q CB -1.227 27.507 28.738 -0.006 0.000 0.947 185 Q HN 0.818 nan 8.270 nan 0.000 0.462 186 E N -0.427 119.770 120.200 -0.005 0.000 2.479 186 E HA 0.353 4.703 4.350 -0.000 0.000 0.193 186 E C 1.649 178.247 176.600 -0.003 0.000 1.049 186 E CA 0.810 57.208 56.400 -0.004 0.000 0.870 186 E CB 0.169 29.866 29.700 -0.005 0.000 0.944 186 E HN 0.479 nan 8.360 nan 0.000 0.492 187 V N -0.551 119.362 119.914 -0.003 0.000 3.644 187 V HA 0.033 4.153 4.120 -0.000 0.000 0.267 187 V C 1.827 177.920 176.094 -0.002 0.000 1.277 187 V CA 0.785 63.084 62.300 -0.002 0.000 1.096 187 V CB 1.267 33.089 31.823 -0.002 0.000 0.828 187 V HN 0.486 nan 8.190 nan 0.000 0.446 188 V N -0.510 119.403 119.914 -0.003 0.000 3.570 188 V HA 0.247 4.367 4.120 -0.000 0.000 0.257 188 V C 2.336 178.428 176.094 -0.003 0.000 1.272 188 V CA 1.166 63.465 62.300 -0.002 0.000 1.079 188 V CB 0.585 32.407 31.823 -0.002 0.000 0.829 188 V HN 0.445 nan 8.190 nan 0.000 0.454 189 A N -0.149 122.670 122.820 -0.003 0.000 1.968 189 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 189 A C 2.147 179.730 177.584 -0.003 0.000 1.169 189 A CA 1.642 53.677 52.037 -0.003 0.000 0.638 189 A CB -0.303 18.695 19.000 -0.004 0.000 0.812 189 A HN 0.518 nan 8.150 nan 0.000 0.446 190 Q N -0.138 119.661 119.800 -0.003 0.000 2.046 190 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 190 Q C 1.785 177.784 176.000 -0.002 0.000 0.975 190 Q CA 1.964 57.766 55.803 -0.002 0.000 0.836 190 Q CB -0.228 28.508 28.738 -0.002 0.000 0.896 190 Q HN 0.564 nan 8.270 nan 0.000 0.428 191 E N 0.300 120.499 120.200 -0.002 0.000 2.265 191 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 191 E C 1.967 178.566 176.600 -0.002 0.000 0.996 191 E CA 0.706 57.105 56.400 -0.002 0.000 0.832 191 E CB 0.020 29.719 29.700 -0.001 0.000 0.756 191 E HN 0.289 nan 8.360 nan 0.000 0.491 192 Q N 0.139 119.938 119.800 -0.002 0.000 2.061 192 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 192 Q C 0.732 176.731 176.000 -0.002 0.000 0.984 192 Q CA 2.128 57.930 55.803 -0.002 0.000 0.846 192 Q CB -0.031 28.705 28.738 -0.002 0.000 0.902 192 Q HN 0.214 nan 8.270 nan 0.000 0.421 193 K N 0.940 121.339 120.400 -0.002 0.000 3.122 193 K HA 0.158 4.478 4.320 -0.000 0.000 0.193 193 K C -0.169 176.430 176.600 -0.001 0.000 1.141 193 K CA 0.056 56.342 56.287 -0.002 0.000 0.975 193 K CB 0.142 32.641 32.500 -0.002 0.000 1.173 193 K HN 0.187 nan 8.250 nan 0.000 0.546 194 D N -0.715 119.684 120.400 -0.001 0.000 2.448 194 D HA 0.119 4.759 4.640 -0.000 0.000 0.256 194 D C 1.264 177.563 176.300 -0.001 0.000 1.108 194 D CA 1.299 55.298 54.000 -0.001 0.000 0.848 194 D CB 1.003 41.802 40.800 -0.001 0.000 1.281 194 D HN 0.281 nan 8.370 nan 0.000 0.509 195 L N 0.340 121.563 121.223 -0.001 0.000 2.664 195 L HA 0.572 4.912 4.340 -0.000 0.000 0.233 195 L C 1.641 178.510 176.870 -0.001 0.000 1.113 195 L CA 0.650 55.490 54.840 -0.001 0.000 0.896 195 L CB -1.202 40.857 42.059 -0.001 0.000 1.163 195 L HN 0.119 nan 8.230 nan 0.000 0.497 252 P HA 0.262 nan 4.420 nan 0.000 0.245 252 P C 1.320 178.617 177.300 -0.005 0.000 1.212 252 P CA 0.723 63.820 63.100 -0.005 0.000 0.774 252 P CB -0.179 31.519 31.700 -0.004 0.000 0.999 253 A N -0.078 122.739 122.820 -0.005 0.000 1.854 253 A HA -0.066 4.253 4.320 -0.000 0.000 0.214 253 A C 2.445 180.025 177.584 -0.007 0.000 1.192 253 A CA 1.531 53.565 52.037 -0.005 0.000 0.611 253 A CB -1.847 17.151 19.000 -0.004 0.000 0.832 253 A HN 0.276 nan 8.150 nan 0.000 0.442 254 Y N -2.346 117.950 120.300 -0.007 0.000 2.553 254 Y HA 0.278 4.828 4.550 -0.000 0.000 0.303 254 Y C 2.006 177.900 175.900 -0.010 0.000 1.194 254 Y CA 0.863 58.958 58.100 -0.009 0.000 1.305 254 Y CB -1.931 36.525 38.460 -0.008 0.000 1.045 254 Y HN 0.748 nan 8.280 nan 0.000 0.514 255 Y N -1.677 118.617 120.300 -0.009 0.000 2.485 255 Y HA 0.428 4.978 4.550 -0.000 0.000 0.260 255 Y C 1.695 177.588 175.900 -0.011 0.000 1.173 255 Y CA 1.051 59.145 58.100 -0.010 0.000 1.252 255 Y CB -0.763 37.692 38.460 -0.008 0.000 1.123 255 Y HN 0.593 nan 8.280 nan 0.000 0.524 256 Q N -1.121 118.672 119.800 -0.012 0.000 2.402 256 Q HA 0.012 4.352 4.340 -0.000 0.000 0.231 256 Q C 1.909 177.898 176.000 -0.018 0.000 0.888 256 Q CA 1.202 56.997 55.803 -0.013 0.000 0.938 256 Q CB -0.957 27.774 28.738 -0.011 0.000 1.086 256 Q HN 0.607 nan 8.270 nan 0.000 0.543 257 T N 0.983 115.526 114.554 -0.018 0.000 2.777 257 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 257 T C 2.453 177.137 174.700 -0.026 0.000 1.040 257 T CA 2.097 64.183 62.100 -0.024 0.000 1.141 257 T CB -0.211 68.645 68.868 -0.020 0.000 0.868 257 T HN 0.699 nan 8.240 nan 0.000 0.444 258 K N 0.987 121.374 120.400 -0.021 0.000 2.228 258 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 258 K C 2.439 179.026 176.600 -0.021 0.000 1.051 258 K CA 1.437 57.711 56.287 -0.021 0.000 0.960 258 K CB -1.543 30.948 32.500 -0.017 0.000 0.743 258 K HN 0.590 nan 8.250 nan 0.000 0.458 259 Q N 0.716 120.504 119.800 -0.020 0.000 2.119 259 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 259 Q C 2.483 178.469 176.000 -0.023 0.000 0.972 259 Q CA 2.463 58.255 55.803 -0.019 0.000 0.847 259 Q CB -1.303 27.425 28.738 -0.015 0.000 0.903 259 Q HN 0.920 nan 8.270 nan 0.000 0.433 260 T N -2.775 111.762 114.554 -0.028 0.000 2.770 260 T HA 0.116 4.466 4.350 -0.000 0.000 0.258 260 T C 2.105 176.780 174.700 -0.042 0.000 1.039 260 T CA 2.070 64.149 62.100 -0.035 0.000 1.143 260 T CB -1.162 67.681 68.868 -0.041 0.000 0.866 260 T HN 1.099 nan 8.240 nan 0.000 0.428 261 L N 1.344 122.541 121.223 -0.045 0.000 2.922 261 L HA 0.653 4.993 4.340 -0.000 0.000 0.255 261 L C 2.770 179.617 176.870 -0.038 0.000 1.165 261 L CA 1.764 56.575 54.840 -0.048 0.000 0.875 261 L CB -2.348 39.684 42.059 -0.046 0.000 1.075 261 L HN 0.766 nan 8.230 nan 0.000 0.453 262 L N -3.533 117.670 121.223 -0.034 0.000 2.694 262 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 262 L C 2.242 179.095 176.870 -0.028 0.000 1.048 262 L CA 1.092 55.916 54.840 -0.027 0.000 0.887 262 L CB -0.834 41.213 42.059 -0.021 0.000 1.265 262 L HN 0.402 nan 8.230 nan 0.000 0.492 263 D N 0.774 121.156 120.400 -0.030 0.000 2.097 263 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 263 D C 2.080 178.357 176.300 -0.038 0.000 0.989 263 D CA 1.577 55.559 54.000 -0.030 0.000 0.827 263 D CB -0.121 40.661 40.800 -0.031 0.000 0.966 263 D HN 0.630 nan 8.370 nan 0.000 0.456 264 I N 1.182 121.723 120.570 -0.049 0.000 2.127 264 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 264 I C 2.846 178.934 176.117 -0.047 0.000 1.075 264 I CA 2.015 63.279 61.300 -0.060 0.000 1.334 264 I CB -0.619 37.333 38.000 -0.080 0.000 1.040 264 I HN 0.078 nan 8.210 nan 0.000 0.405 265 K N 0.662 121.038 120.400 -0.039 0.000 2.152 265 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 265 K C 1.522 178.108 176.600 -0.024 0.000 1.048 265 K CA 2.072 58.341 56.287 -0.029 0.000 0.933 265 K CB -1.291 31.194 32.500 -0.025 0.000 0.721 265 K HN 0.512 nan 8.250 nan 0.000 0.447 266 N N -0.645 118.041 118.700 -0.023 0.000 2.141 266 N HA 0.032 4.772 4.740 -0.000 0.000 0.187 266 N C 0.011 175.509 175.510 -0.020 0.000 1.068 266 N CA 0.759 53.797 53.050 -0.018 0.000 0.906 266 N CB -0.212 38.265 38.487 -0.017 0.000 1.069 266 N HN 0.340 nan 8.380 nan 0.000 0.461 267 L N -0.658 120.551 121.223 -0.022 0.000 3.419 267 L HA -0.233 4.107 4.340 -0.000 0.000 0.579 267 L C -0.454 176.406 176.870 -0.016 0.000 1.012 267 L CA 0.451 55.277 54.840 -0.024 0.000 1.160 267 L CB -1.504 40.532 42.059 -0.039 0.000 1.111 267 L HN 0.554 nan 8.230 nan 0.000 0.659 268 K N 3.031 123.426 120.400 -0.008 0.000 2.248 268 K HA 0.700 5.019 4.320 -0.000 0.000 0.281 268 K C -0.232 176.371 176.600 0.006 0.000 1.054 268 K CA 0.089 56.377 56.287 0.001 0.000 0.903 268 K CB 2.163 34.666 32.500 0.005 0.000 1.077 268 K HN 0.341 nan 8.250 nan 0.000 0.474 269 V N 3.785 123.705 119.914 0.012 0.000 2.629 269 V HA 0.314 4.434 4.120 -0.000 0.000 0.263 269 V C -0.106 176.010 176.094 0.037 0.000 0.959 269 V CA 0.064 62.380 62.300 0.028 0.000 0.869 269 V CB 1.108 32.940 31.823 0.015 0.000 1.060 269 V HN 1.061 nan 8.190 nan 0.000 0.474 270 T N 2.936 117.511 114.554 0.034 0.000 2.832 270 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 270 T C 1.390 176.102 174.700 0.020 0.000 0.968 270 T CA 0.152 62.267 62.100 0.025 0.000 1.107 270 T CB 1.833 70.713 68.868 0.020 0.000 0.916 270 T HN 1.089 nan 8.240 nan 0.000 0.517 271 A N 2.602 125.428 122.820 0.009 0.000 2.234 271 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 271 A C 1.638 179.179 177.584 -0.072 0.000 1.167 271 A CA 1.401 53.428 52.037 -0.018 0.000 0.698 271 A CB -0.935 18.056 19.000 -0.015 0.000 0.779 271 A HN 1.020 nan 8.150 nan 0.000 0.475 272 D N -1.811 118.559 120.400 -0.051 0.000 2.340 272 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 272 D C 1.146 177.389 176.300 -0.096 0.000 1.039 272 D CA 1.042 55.005 54.000 -0.062 0.000 0.866 272 D CB -0.316 40.487 40.800 0.004 0.000 0.913 272 D HN 0.376 nan 8.370 nan 0.000 0.523 273 T N -2.582 111.918 114.554 -0.090 0.000 3.129 273 T HA 0.282 4.631 4.350 -0.000 0.000 0.267 273 T C 0.233 174.874 174.700 -0.099 0.000 1.018 273 T CA -0.478 61.610 62.100 -0.020 0.000 0.903 273 T CB 0.029 68.936 68.868 0.065 0.000 1.067 273 T HN -0.048 nan 8.240 nan 0.000 0.549 274 V N 3.230 122.955 119.914 -0.315 0.000 2.357 274 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 274 V C -0.788 175.002 176.094 -0.507 0.000 1.018 274 V CA -0.848 61.325 62.300 -0.212 0.000 0.841 274 V CB 0.728 32.495 31.823 -0.094 0.000 0.991 274 V HN 0.538 nan 8.190 nan 0.000 0.437 275 H N 4.222 123.310 119.070 0.030 0.000 2.589 275 H HA 0.294 4.850 4.556 -0.000 0.000 0.335 275 H C 0.388 175.716 175.328 -0.001 0.000 1.019 275 H CA -0.364 55.653 56.048 -0.052 0.000 1.213 275 H CB 2.373 32.054 29.762 -0.135 0.000 1.472 275 H HN 0.520 nan 8.280 nan 0.000 0.508 276 V N 1.467 121.424 119.914 0.071 0.000 3.596 276 V HA 0.213 4.333 4.120 -0.000 0.000 0.289 276 V C -0.202 175.944 176.094 0.087 0.000 1.336 276 V CA 0.113 62.484 62.300 0.118 0.000 1.137 276 V CB -1.301 30.519 31.823 -0.007 0.000 0.966 276 V HN 0.590 nan 8.190 nan 0.000 0.428 277 Y N -1.883 118.317 120.300 -0.167 0.000 2.638 277 Y HA 0.796 5.346 4.550 -0.000 0.000 0.335 277 Y C -0.844 174.873 175.900 -0.305 0.000 1.155 277 Y CA -1.712 56.141 58.100 -0.411 0.000 1.046 277 Y CB 1.303 39.177 38.460 -0.977 0.000 1.303 277 Y HN 0.064 nan 8.280 nan 0.000 0.460 278 R N 1.883 122.198 120.500 -0.308 0.000 2.750 278 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 278 R C -1.754 174.512 176.300 -0.057 0.000 0.972 278 R CA -0.843 55.060 56.100 -0.327 0.000 0.912 278 R CB 1.708 31.915 30.300 -0.155 0.000 1.187 278 R HN 0.970 nan 8.270 nan 0.000 0.464 279 Y N 1.090 121.439 120.300 0.082 0.000 2.301 279 Y HA 0.246 4.796 4.550 -0.000 0.000 0.328 279 Y C 0.546 176.465 175.900 0.033 0.000 1.242 279 Y CA -0.436 57.734 58.100 0.117 0.000 1.323 279 Y CB 1.477 40.004 38.460 0.113 0.000 1.266 279 Y HN 0.183 nan 8.280 nan 0.000 0.527 283 P HA -0.101 nan 4.420 nan 0.000 0.261 283 P C -0.332 176.940 177.300 -0.047 0.000 1.165 283 P CA 0.394 63.444 63.100 -0.083 0.000 0.759 283 P CB 0.111 31.799 31.700 -0.020 0.000 0.772 284 T N 0.844 115.398 114.554 -0.001 0.000 2.899 284 T HA 0.314 4.663 4.350 -0.000 0.000 0.284 284 T C 0.165 174.884 174.700 0.033 0.000 1.004 284 T CA -0.997 61.111 62.100 0.012 0.000 1.043 284 T CB 0.781 69.668 68.868 0.031 0.000 1.013 284 T HN 0.281 nan 8.240 nan 0.000 0.518 285 L N 2.960 124.199 121.223 0.027 0.000 2.270 285 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 285 L C -2.446 174.467 176.870 0.073 0.000 1.059 285 L CA -2.166 52.693 54.840 0.033 0.000 0.839 285 L CB 0.554 42.616 42.059 0.006 0.000 1.221 285 L HN 0.558 nan 8.230 nan 0.000 0.431 286 P HA 0.028 nan 4.420 nan 0.000 0.260 286 P C 1.110 178.576 177.300 0.276 0.000 1.207 286 P CA -0.139 63.092 63.100 0.220 0.000 0.780 286 P CB 0.946 32.877 31.700 0.384 0.000 0.789 287 V N 4.384 124.410 119.914 0.187 0.000 2.214 287 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 287 V C 1.432 177.684 176.094 0.263 0.000 1.047 287 V CA 1.667 64.077 62.300 0.183 0.000 0.998 287 V CB -0.579 31.303 31.823 0.098 0.000 0.633 287 V HN 0.552 nan 8.190 nan 0.000 0.446 288 R N -0.451 120.120 120.500 0.120 0.000 2.583 288 R HA 0.570 4.910 4.340 -0.000 0.000 0.268 288 R C 0.352 176.450 176.300 -0.338 0.000 1.101 288 R CA 0.001 56.070 56.100 -0.052 0.000 1.180 288 R CB 0.183 30.435 30.300 -0.079 0.000 1.128 288 R HN 0.446 nan 8.270 nan 0.000 0.568 289 R N 0.906 120.957 120.500 -0.748 0.000 2.524 289 R HA 0.148 4.488 4.340 -0.000 0.000 0.236 289 R C 0.057 176.021 176.300 -0.560 0.000 1.240 289 R CA -0.219 55.144 56.100 -1.229 0.000 1.111 289 R CB -0.316 29.187 30.300 -1.329 0.000 1.436 289 R HN 0.702 nan 8.270 nan 0.000 0.573 290 D N -0.403 119.723 120.400 -0.458 0.000 2.063 290 D HA 0.343 4.983 4.640 -0.000 0.000 0.289 290 D C 0.062 176.247 176.300 -0.191 0.000 1.111 290 D CA 1.393 55.249 54.000 -0.240 0.000 1.023 290 D CB -0.012 40.685 40.800 -0.171 0.000 1.152 290 D HN 0.783 nan 8.370 nan 0.000 0.465 291 S N -0.808 114.810 115.700 -0.137 0.000 2.678 291 S HA 0.467 4.936 4.470 -0.000 0.000 0.290 291 S C -2.704 171.851 174.600 -0.076 0.000 1.047 291 S CA -1.135 57.003 58.200 -0.103 0.000 0.851 291 S CB 0.440 63.589 63.200 -0.086 0.000 1.058 291 S HN 0.318 nan 8.310 nan 0.000 0.451 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 292 P CB 0.000 31.675 31.700 -0.041 0.000 0.726