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 3bkp_1_A DATA FIRST_RESID 12 DATA SEQUENCE ENLYFQGSTR GKVVLHTSLG DLDVELWARE CPLACRNFVQ LCLEGYYVNT DATA SEQUENCE IFHRVVKDFI VQGGDPTGTG RGGADTTFDG KPFDVETHPR LKFRYRGLVG DATA SEQUENCE VANLXXXXXX XXXXXXXXXX GTNGNQFFIT LARADVLNNA YTLFGKVTGH DATA SEQUENCE TLYNLMKFND LEVGKEDRPM TPPFIKSVDV LWNPFEDLVP RRLPD 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.693 176.600 0.155 0.000 1.382 12 E CA 0.000 56.475 56.400 0.126 0.000 0.976 12 E CB 0.000 29.741 29.700 0.069 0.000 0.812 13 N N 0.540 119.275 118.700 0.058 0.000 2.272 13 N HA -0.120 5.188 4.740 0.946 0.000 0.185 13 N C 1.676 177.181 175.510 -0.008 0.000 1.014 13 N CA 0.610 53.660 53.050 -0.000 0.000 0.870 13 N CB -0.136 38.262 38.487 -0.149 0.000 0.975 13 N HN 0.203 nan 8.380 nan 0.000 0.433 14 L N -0.175 121.023 121.223 -0.043 0.000 2.187 14 L HA -0.119 4.788 4.340 0.946 0.000 0.213 14 L C 0.754 177.412 176.870 -0.352 0.000 1.100 14 L CA 1.567 56.277 54.840 -0.216 0.000 0.765 14 L CB -0.422 41.463 42.059 -0.289 0.000 0.904 14 L HN 0.143 nan 8.230 nan 0.000 0.437 15 Y N -2.060 118.280 120.300 0.067 0.000 2.524 15 Y HA 0.163 5.281 4.550 0.945 0.000 0.266 15 Y C 0.428 176.391 175.900 0.106 0.000 1.180 15 Y CA -1.118 57.023 58.100 0.068 0.000 1.244 15 Y CB -0.411 38.070 38.460 0.035 0.000 1.125 15 Y HN -0.006 nan 8.280 nan 0.000 0.524 16 F N 2.419 122.401 119.950 0.053 0.000 2.460 16 F HA -0.188 4.905 4.527 0.944 0.000 0.413 16 F C 1.137 176.979 175.800 0.070 0.000 0.967 16 F CA 0.322 58.353 58.000 0.052 0.000 1.122 16 F CB 0.829 39.840 39.000 0.018 0.000 0.927 16 F HN 0.177 nan 8.300 nan 0.000 0.527 17 Q N 4.848 124.342 119.800 -0.510 0.000 2.356 17 Q HA 0.191 5.098 4.340 0.946 0.000 0.205 17 Q C 1.126 176.718 176.000 -0.681 0.000 0.901 17 Q CA 0.558 56.090 55.803 -0.451 0.000 0.938 17 Q CB 0.154 28.778 28.738 -0.191 0.000 1.081 17 Q HN 0.793 nan 8.270 nan 0.000 0.517 18 G N 1.161 109.090 108.800 -1.452 0.000 2.554 18 G HA2 0.131 4.658 3.960 0.946 0.000 0.238 18 G HA3 0.131 4.658 3.960 0.946 0.000 0.238 18 G C 0.849 175.526 174.900 -0.371 0.000 1.259 18 G CA 0.241 44.820 45.100 -0.869 0.000 0.843 18 G HN 0.264 nan 8.290 nan 0.000 0.582 19 S N -0.239 115.431 115.700 -0.050 0.000 2.527 19 S HA 0.009 5.047 4.470 0.946 0.000 0.222 19 S C 1.379 176.069 174.600 0.150 0.000 0.985 19 S CA 0.630 58.901 58.200 0.117 0.000 0.921 19 S CB -0.442 62.923 63.200 0.275 0.000 0.772 19 S HN 0.951 nan 8.310 nan 0.000 0.529 20 T N 1.153 115.700 114.554 -0.013 0.000 2.868 20 T HA 0.543 5.461 4.350 0.946 0.000 0.292 20 T C -0.240 174.390 174.700 -0.116 0.000 1.028 20 T CA -0.754 61.174 62.100 -0.287 0.000 1.059 20 T CB 0.620 69.156 68.868 -0.552 0.000 0.991 20 T HN 0.086 nan 8.240 nan 0.000 0.531 21 R N 0.969 121.202 120.500 -0.445 0.000 2.518 21 R HA 0.655 5.563 4.340 0.946 0.000 0.296 21 R C 0.136 175.666 176.300 -1.282 0.000 1.080 21 R CA -0.275 55.278 56.100 -0.911 0.000 0.922 21 R CB 1.193 31.206 30.300 -0.480 0.000 1.184 21 R HN 1.403 nan 8.270 nan 0.000 0.445 22 G N 1.965 109.449 108.800 -2.192 0.000 2.576 22 G HA2 -0.080 4.448 3.960 0.946 0.000 0.686 22 G HA3 -0.080 4.448 3.960 0.946 0.000 0.686 22 G C -1.390 173.129 174.900 -0.634 0.000 1.242 22 G CA -0.874 43.376 45.100 -1.418 0.000 0.819 22 G HN 0.501 nan 8.290 nan 0.000 0.655 23 K N -0.493 119.760 120.400 -0.245 0.000 2.561 23 K HA 0.664 5.551 4.320 0.946 0.000 0.254 23 K C -0.610 175.989 176.600 -0.001 0.000 0.942 23 K CA -0.516 55.726 56.287 -0.075 0.000 0.818 23 K CB 2.291 34.811 32.500 0.033 0.000 1.306 23 K HN 1.771 nan 8.250 nan 0.000 0.435 24 V N 1.161 121.080 119.914 0.008 0.000 2.789 24 V HA 0.761 5.449 4.120 0.946 0.000 0.311 24 V C -0.751 175.328 176.094 -0.025 0.000 1.073 24 V CA -0.764 61.548 62.300 0.020 0.000 0.921 24 V CB 1.596 33.459 31.823 0.067 0.000 1.009 24 V HN 0.482 nan 8.190 nan 0.000 0.426 25 V N 3.116 122.977 119.914 -0.088 0.000 2.370 25 V HA 0.645 5.332 4.120 0.946 0.000 0.283 25 V C -0.286 175.642 176.094 -0.277 0.000 1.023 25 V CA -0.600 61.581 62.300 -0.199 0.000 0.857 25 V CB 0.991 32.644 31.823 -0.284 0.000 0.985 25 V HN 0.857 nan 8.190 nan 0.000 0.443 26 L N 5.769 126.894 121.223 -0.162 0.000 2.255 26 L HA 0.488 5.396 4.340 0.946 0.000 0.289 26 L C -0.014 176.812 176.870 -0.073 0.000 1.046 26 L CA -0.395 54.411 54.840 -0.057 0.000 0.816 26 L CB 0.449 42.558 42.059 0.082 0.000 1.197 26 L HN 0.683 nan 8.230 nan 0.000 0.427 27 H N 2.603 121.733 119.070 0.100 0.000 2.908 27 H HA 0.155 5.277 4.556 0.943 0.000 0.269 27 H C 0.495 175.867 175.328 0.074 0.000 1.303 27 H CA -0.187 55.904 56.048 0.072 0.000 1.341 27 H CB 0.571 30.368 29.762 0.059 0.000 1.519 27 H HN 0.565 nan 8.280 nan 0.000 0.505 28 T N -0.877 113.772 114.554 0.158 0.000 2.881 28 T HA 0.116 5.033 4.350 0.946 0.000 0.278 28 T C 1.576 176.216 174.700 -0.101 0.000 0.982 28 T CA -0.371 61.794 62.100 0.107 0.000 0.989 28 T CB 1.208 70.237 68.868 0.267 0.000 1.058 28 T HN 0.400 nan 8.240 nan 0.000 0.529 29 S N 0.441 115.928 115.700 -0.355 0.000 2.515 29 S HA 0.052 5.090 4.470 0.946 0.000 0.231 29 S C 1.418 175.863 174.600 -0.258 0.000 0.987 29 S CA 0.205 58.134 58.200 -0.451 0.000 0.936 29 S CB -0.694 62.010 63.200 -0.826 0.000 0.766 29 S HN 0.654 nan 8.310 nan 0.000 0.528 30 L N 1.374 122.454 121.223 -0.238 0.000 2.700 30 L HA 0.455 5.363 4.340 0.946 0.000 0.234 30 L C 1.122 177.907 176.870 -0.141 0.000 1.156 30 L CA 0.063 54.751 54.840 -0.254 0.000 0.946 30 L CB -0.343 41.385 42.059 -0.552 0.000 1.216 30 L HN 0.589 nan 8.230 nan 0.000 0.493 31 G N -0.315 108.441 108.800 -0.072 0.000 2.462 31 G HA2 -0.147 4.380 3.960 0.946 0.000 0.685 31 G HA3 -0.147 4.380 3.960 0.946 0.000 0.685 31 G C -1.443 173.463 174.900 0.010 0.000 1.295 31 G CA -1.029 44.045 45.100 -0.043 0.000 0.941 31 G HN -0.005 nan 8.290 nan 0.000 0.554 32 D N -0.030 120.387 120.400 0.028 0.000 2.302 32 D HA 0.556 5.764 4.640 0.946 0.000 0.248 32 D C 0.466 176.752 176.300 -0.024 0.000 1.094 32 D CA 0.215 54.235 54.000 0.033 0.000 0.897 32 D CB 1.265 42.106 40.800 0.069 0.000 1.200 32 D HN 0.464 nan 8.370 nan 0.000 0.429 33 L N 2.420 123.621 121.223 -0.036 0.000 2.298 33 L HA 0.294 5.202 4.340 0.946 0.000 0.284 33 L C -0.415 176.415 176.870 -0.067 0.000 1.013 33 L CA -0.924 53.879 54.840 -0.061 0.000 0.824 33 L CB 1.385 43.399 42.059 -0.074 0.000 1.221 33 L HN 0.072 nan 8.230 nan 0.000 0.418 34 D N 3.021 123.389 120.400 -0.052 0.000 2.313 34 D HA 0.299 5.506 4.640 0.946 0.000 0.239 34 D C -0.428 175.819 176.300 -0.088 0.000 1.142 34 D CA -0.015 53.954 54.000 -0.052 0.000 0.847 34 D CB 2.213 43.008 40.800 -0.008 0.000 1.082 34 D HN 0.013 nan 8.370 nan 0.000 0.480 35 V N 3.537 123.390 119.914 -0.101 0.000 2.347 35 V HA 0.190 4.877 4.120 0.946 0.000 0.280 35 V C 0.416 176.396 176.094 -0.190 0.000 1.021 35 V CA -0.711 61.485 62.300 -0.173 0.000 0.847 35 V CB 1.159 32.869 31.823 -0.189 0.000 0.990 35 V HN 0.354 nan 8.190 nan 0.000 0.444 36 E N 4.777 124.808 120.200 -0.281 0.000 2.266 36 E HA 0.601 5.519 4.350 0.946 0.000 0.277 36 E C -1.041 175.250 176.600 -0.514 0.000 1.018 36 E CA -0.550 55.637 56.400 -0.354 0.000 0.840 36 E CB 1.906 31.402 29.700 -0.340 0.000 1.082 36 E HN 0.498 nan 8.360 nan 0.000 0.395 37 L N 1.933 122.866 121.223 -0.483 0.000 2.329 37 L HA 0.319 5.226 4.340 0.946 0.000 0.279 37 L C -0.278 176.348 176.870 -0.407 0.000 1.014 37 L CA -0.855 53.770 54.840 -0.358 0.000 0.814 37 L CB 1.322 43.282 42.059 -0.166 0.000 1.257 37 L HN 0.501 nan 8.230 nan 0.000 0.424 38 W N 2.886 124.152 121.300 -0.057 0.000 1.518 38 W HA 0.225 5.450 4.660 0.942 0.000 0.426 38 W C 0.920 177.429 176.519 -0.016 0.000 0.675 38 W CA -0.424 56.884 57.345 -0.062 0.000 1.936 38 W CB 0.008 29.418 29.460 -0.083 0.000 1.749 38 W HN 0.733 nan 8.180 nan 0.000 0.247 39 A N 1.145 123.997 122.820 0.054 0.000 1.968 39 A HA -0.152 4.736 4.320 0.946 0.000 0.217 39 A C 2.182 179.829 177.584 0.105 0.000 1.169 39 A CA 0.975 53.041 52.037 0.049 0.000 0.638 39 A CB -0.080 18.730 19.000 -0.316 0.000 0.812 39 A HN 0.382 nan 8.150 nan 0.000 0.446 40 R N -0.423 120.120 120.500 0.072 0.000 2.073 40 R HA -0.082 4.825 4.340 0.946 0.000 0.229 40 R C 1.871 178.238 176.300 0.111 0.000 1.120 40 R CA 1.577 57.729 56.100 0.087 0.000 0.967 40 R CB -0.206 30.135 30.300 0.068 0.000 0.862 40 R HN 0.497 nan 8.270 nan 0.000 0.436 41 E N -0.606 119.660 120.200 0.109 0.000 2.170 41 E HA -0.013 4.905 4.350 0.946 0.000 0.191 41 E C 0.291 176.976 176.600 0.141 0.000 0.981 41 E CA 0.696 57.150 56.400 0.090 0.000 0.830 41 E CB 0.415 30.058 29.700 -0.095 0.000 0.775 41 E HN 0.185 nan 8.360 nan 0.000 0.470 42 C N 1.887 121.295 119.300 0.180 0.000 3.401 42 C HA 0.277 5.304 4.460 0.946 0.000 0.204 42 C C -1.628 173.475 174.990 0.188 0.000 1.522 42 C CA -1.202 57.932 59.018 0.193 0.000 1.409 42 C CB 0.429 28.322 27.740 0.255 0.000 1.967 42 C HN 0.323 nan 8.230 nan 0.000 0.496 43 P HA -0.131 nan 4.420 nan 0.000 0.218 43 P C 1.466 178.794 177.300 0.047 0.000 1.149 43 P CA 1.365 64.586 63.100 0.201 0.000 0.817 43 P CB 0.399 32.201 31.700 0.170 0.000 0.785 44 L N -0.396 120.826 121.223 -0.000 0.000 2.023 44 L HA -0.084 4.823 4.340 0.946 0.000 0.205 44 L C 2.899 179.664 176.870 -0.174 0.000 1.073 44 L CA 1.617 56.396 54.840 -0.102 0.000 0.745 44 L CB -1.342 40.610 42.059 -0.179 0.000 0.900 44 L HN -0.072 nan 8.230 nan 0.000 0.435 45 A N -0.754 122.027 122.820 -0.065 0.000 1.902 45 A HA -0.221 4.666 4.320 0.946 0.000 0.217 45 A C 2.390 179.745 177.584 -0.380 0.000 1.181 45 A CA 1.899 53.817 52.037 -0.199 0.000 0.623 45 A CB -1.163 17.768 19.000 -0.115 0.000 0.818 45 A HN 0.546 nan 8.150 nan 0.000 0.443 46 C N -1.400 117.827 119.300 -0.121 0.000 2.446 46 C HA -0.002 5.025 4.460 0.946 0.000 0.277 46 C C 2.782 177.847 174.990 0.125 0.000 1.275 46 C CA 1.043 60.124 59.018 0.106 0.000 1.727 46 C CB -1.246 26.723 27.740 0.382 0.000 2.010 46 C HN 0.718 nan 8.230 nan 0.000 0.486 47 R N 1.403 121.777 120.500 -0.211 0.000 2.081 47 R HA -0.163 4.745 4.340 0.946 0.000 0.235 47 R C 1.977 178.032 176.300 -0.409 0.000 1.131 47 R CA 2.151 57.870 56.100 -0.634 0.000 0.960 47 R CB -0.463 29.385 30.300 -0.753 0.000 0.856 47 R HN 0.572 nan 8.270 nan 0.000 0.436 48 N N -0.369 118.070 118.700 -0.434 0.000 2.120 48 N HA -0.197 5.111 4.740 0.946 0.000 0.188 48 N C 1.510 176.870 175.510 -0.249 0.000 1.024 48 N CA 1.471 54.182 53.050 -0.563 0.000 0.852 48 N CB -0.270 37.775 38.487 -0.737 0.000 1.003 48 N HN 0.224 nan 8.380 nan 0.000 0.424 49 F N 0.430 120.227 119.950 -0.254 0.000 2.084 49 F HA -0.056 5.031 4.527 0.933 0.000 0.296 49 F C 2.057 177.873 175.800 0.028 0.000 1.111 49 F CA 1.066 59.033 58.000 -0.055 0.000 1.224 49 F CB -0.600 38.311 39.000 -0.149 0.000 0.991 49 F HN -0.105 nan 8.300 nan 0.000 0.471 50 V N 0.631 120.576 119.914 0.052 0.000 2.295 50 V HA -0.338 4.350 4.120 0.946 0.000 0.246 50 V C 2.444 178.472 176.094 -0.111 0.000 1.049 50 V CA 2.279 64.570 62.300 -0.015 0.000 1.024 50 V CB -0.928 31.011 31.823 0.193 0.000 0.648 50 V HN 0.477 nan 8.190 nan 0.000 0.447 51 Q N -0.366 119.342 119.800 -0.154 0.000 2.096 51 Q HA -0.216 4.692 4.340 0.946 0.000 0.204 51 Q C 2.253 178.118 176.000 -0.224 0.000 0.982 51 Q CA 1.840 57.525 55.803 -0.196 0.000 0.850 51 Q CB -0.165 28.408 28.738 -0.275 0.000 0.901 51 Q HN 0.619 nan 8.270 nan 0.000 0.422 52 L N -0.346 120.697 121.223 -0.300 0.000 2.083 52 L HA -0.250 4.657 4.340 0.946 0.000 0.209 52 L C 2.680 179.410 176.870 -0.233 0.000 1.083 52 L CA 0.885 55.498 54.840 -0.377 0.000 0.752 52 L CB -0.476 41.177 42.059 -0.676 0.000 0.899 52 L HN 0.433 nan 8.230 nan 0.000 0.433 53 C N -0.172 119.017 119.300 -0.185 0.000 2.429 53 C HA -0.138 4.889 4.460 0.946 0.000 0.277 53 C C 2.745 177.700 174.990 -0.058 0.000 1.262 53 C CA 0.492 59.450 59.018 -0.100 0.000 1.733 53 C CB -0.754 26.843 27.740 -0.237 0.000 2.010 53 C HN 0.433 nan 8.230 nan 0.000 0.483 54 L N 0.351 121.529 121.223 -0.074 0.000 2.093 54 L HA -0.134 4.774 4.340 0.946 0.000 0.208 54 L C 2.488 179.337 176.870 -0.035 0.000 1.085 54 L CA 1.500 56.316 54.840 -0.039 0.000 0.755 54 L CB -0.675 41.362 42.059 -0.037 0.000 0.904 54 L HN 0.444 nan 8.230 nan 0.000 0.435 55 E N -0.233 119.932 120.200 -0.060 0.000 2.358 55 E HA -0.027 4.891 4.350 0.946 0.000 0.195 55 E C 1.361 177.954 176.600 -0.012 0.000 1.010 55 E CA 0.542 56.916 56.400 -0.044 0.000 0.856 55 E CB 0.101 29.756 29.700 -0.075 0.000 0.795 55 E HN 0.563 nan 8.360 nan 0.000 0.504 56 G N 0.872 109.672 108.800 -0.000 0.000 2.132 56 G HA2 -0.365 4.163 3.960 0.946 0.000 0.234 56 G HA3 -0.365 4.163 3.960 0.946 0.000 0.234 56 G C 0.406 175.324 174.900 0.030 0.000 0.989 56 G CA 0.363 45.480 45.100 0.029 0.000 0.676 56 G HN 0.405 nan 8.290 nan 0.000 0.522 57 Y N 0.214 120.402 120.300 -0.186 0.000 2.151 57 Y HA -0.153 4.963 4.550 0.943 0.000 0.284 57 Y C 2.403 178.179 175.900 -0.208 0.000 1.166 57 Y CA 2.691 60.623 58.100 -0.279 0.000 1.163 57 Y CB -0.076 38.076 38.460 -0.514 0.000 0.974 57 Y HN 0.387 nan 8.280 nan 0.000 0.511 58 Y N -0.952 119.446 120.300 0.163 0.000 2.511 58 Y HA 0.133 5.258 4.550 0.959 0.000 0.279 58 Y C 0.882 176.823 175.900 0.067 0.000 1.157 58 Y CA -0.494 57.677 58.100 0.119 0.000 1.300 58 Y CB -0.674 37.898 38.460 0.187 0.000 1.052 58 Y HN -0.280 nan 8.280 nan 0.000 0.529 59 V N 2.612 122.630 119.914 0.173 0.000 2.644 59 V HA -0.148 4.540 4.120 0.946 0.000 0.305 59 V C 0.782 176.946 176.094 0.118 0.000 1.053 59 V CA 0.469 62.859 62.300 0.150 0.000 1.186 59 V CB -0.188 31.692 31.823 0.096 0.000 0.895 59 V HN 0.621 nan 8.190 nan 0.000 0.490 60 N N 1.097 119.910 118.700 0.188 0.000 2.778 60 N HA -0.160 5.148 4.740 0.946 0.000 0.249 60 N C 0.551 176.125 175.510 0.106 0.000 1.069 60 N CA 1.446 54.584 53.050 0.148 0.000 0.831 60 N CB -1.121 37.370 38.487 0.007 0.000 1.142 60 N HN 1.031 nan 8.380 nan 0.000 0.573 61 T N -0.804 113.830 114.554 0.133 0.000 2.907 61 T HA 0.559 5.477 4.350 0.946 0.000 0.298 61 T C 1.150 175.898 174.700 0.081 0.000 1.017 61 T CA -0.862 61.280 62.100 0.070 0.000 1.118 61 T CB 1.437 70.358 68.868 0.088 0.000 0.948 61 T HN 0.312 nan 8.240 nan 0.000 0.531 62 I N -1.143 119.464 120.570 0.061 0.000 3.078 62 I HA 0.659 5.397 4.170 0.946 0.000 0.318 62 I C -0.815 175.253 176.117 -0.082 0.000 1.016 62 I CA -1.447 59.931 61.300 0.130 0.000 1.130 62 I CB 0.651 38.762 38.000 0.184 0.000 1.397 62 I HN 0.454 nan 8.210 nan 0.000 0.570 63 F N 2.416 122.507 119.950 0.234 0.000 2.334 63 F HA 0.301 5.622 4.527 1.322 0.000 0.367 63 F C 1.354 177.226 175.800 0.119 0.000 1.115 63 F CA -0.387 57.699 58.000 0.143 0.000 1.116 63 F CB 0.372 39.528 39.000 0.260 0.000 1.230 63 F HN 0.502 nan 8.300 nan 0.000 0.484 64 H N 2.080 121.241 119.070 0.151 0.000 2.539 64 H HA 0.357 5.491 4.556 0.965 0.000 0.269 64 H C -0.170 175.225 175.328 0.111 0.000 0.980 64 H CA -0.050 56.063 56.048 0.109 0.000 1.152 64 H CB 0.391 30.185 29.762 0.052 0.000 1.407 64 H HN 0.443 nan 8.280 nan 0.000 0.564 65 R N 0.702 121.110 120.500 -0.154 0.000 2.548 65 R HA 0.553 5.461 4.340 0.946 0.000 0.280 65 R C -1.708 174.595 176.300 0.005 0.000 1.061 65 R CA -0.762 55.298 56.100 -0.066 0.000 0.915 65 R CB 3.184 33.404 30.300 -0.135 0.000 1.210 65 R HN -0.062 nan 8.270 nan 0.000 0.442 66 V N 3.177 123.123 119.914 0.053 0.000 2.525 66 V HA 0.392 5.079 4.120 0.946 0.000 0.299 66 V C -0.725 175.408 176.094 0.065 0.000 1.034 66 V CA -0.794 61.550 62.300 0.073 0.000 0.863 66 V CB 2.215 34.103 31.823 0.108 0.000 0.999 66 V HN 0.480 nan 8.190 nan 0.000 0.423 67 V N 5.511 125.473 119.914 0.081 0.000 2.349 67 V HA 0.417 5.105 4.120 0.946 0.000 0.284 67 V C 0.096 176.262 176.094 0.121 0.000 1.014 67 V CA -1.132 61.226 62.300 0.096 0.000 0.826 67 V CB 1.675 33.593 31.823 0.158 0.000 1.009 67 V HN 0.726 nan 8.190 nan 0.000 0.431 68 K N 3.025 123.471 120.400 0.076 0.000 2.448 68 K HA 0.094 4.982 4.320 0.946 0.000 0.278 68 K C 0.387 177.045 176.600 0.097 0.000 1.009 68 K CA 0.246 56.578 56.287 0.075 0.000 0.995 68 K CB 0.159 32.687 32.500 0.047 0.000 0.917 68 K HN 0.736 nan 8.250 nan 0.000 0.481 69 D N 0.804 121.263 120.400 0.098 0.000 2.837 69 D HA -0.236 4.971 4.640 0.946 0.000 0.230 69 D C -0.019 176.404 176.300 0.207 0.000 1.152 69 D CA 1.033 55.099 54.000 0.111 0.000 0.736 69 D CB -0.966 39.883 40.800 0.081 0.000 1.084 69 D HN 0.569 nan 8.370 nan 0.000 0.429 70 F N -0.248 119.682 119.950 -0.033 0.000 1.879 70 F HA 0.352 5.444 4.527 0.942 0.000 0.225 70 F C -0.384 175.371 175.800 -0.075 0.000 1.249 70 F CA 0.228 58.187 58.000 -0.069 0.000 1.298 70 F CB 0.356 39.298 39.000 -0.098 0.000 1.910 70 F HN -0.090 nan 8.300 nan 0.000 0.214 71 I N 0.198 120.720 120.570 -0.081 0.000 3.006 71 I HA 0.637 5.375 4.170 0.946 0.000 0.306 71 I C -1.157 174.935 176.117 -0.041 0.000 1.250 71 I CA -1.370 59.827 61.300 -0.173 0.000 0.996 71 I CB 1.780 39.530 38.000 -0.417 0.000 1.261 71 I HN 0.161 nan 8.210 nan 0.000 0.442 72 V N 0.931 120.820 119.914 -0.043 0.000 2.667 72 V HA 0.780 5.467 4.120 0.946 0.000 0.308 72 V C -0.653 175.451 176.094 0.016 0.000 1.048 72 V CA -0.382 61.901 62.300 -0.029 0.000 0.928 72 V CB 1.432 33.143 31.823 -0.187 0.000 1.004 72 V HN 1.078 nan 8.190 nan 0.000 0.444 73 Q N 1.752 121.540 119.800 -0.020 0.000 2.347 73 Q HA 0.788 5.695 4.340 0.946 0.000 0.271 73 Q C -0.362 175.462 176.000 -0.294 0.000 1.064 73 Q CA 0.002 55.715 55.803 -0.150 0.000 0.800 73 Q CB 2.298 30.878 28.738 -0.263 0.000 1.304 73 Q HN 1.291 nan 8.270 nan 0.000 0.438 74 G N -0.214 108.287 108.800 -0.498 0.000 2.846 74 G HA2 0.568 5.096 3.960 0.946 0.000 0.299 74 G HA3 0.568 5.096 3.960 0.946 0.000 0.299 74 G C 0.054 174.612 174.900 -0.570 0.000 1.242 74 G CA -0.166 44.591 45.100 -0.572 0.000 0.800 74 G HN 1.240 nan 8.290 nan 0.000 0.538 75 G N -0.664 107.932 108.800 -0.339 0.000 2.132 75 G HA2 -0.129 4.398 3.960 0.946 0.000 0.234 75 G HA3 -0.129 4.398 3.960 0.946 0.000 0.234 75 G C -0.152 174.998 174.900 0.417 0.000 0.989 75 G CA 0.712 45.976 45.100 0.273 0.000 0.676 75 G HN 0.932 nan 8.290 nan 0.000 0.522 76 D N 0.174 120.679 120.400 0.175 0.000 2.427 76 D HA 0.549 5.757 4.640 0.946 0.000 0.226 76 D C -0.758 175.526 176.300 -0.027 0.000 1.076 76 D CA -2.303 51.746 54.000 0.080 0.000 0.849 76 D CB 1.534 42.283 40.800 -0.084 0.000 1.052 76 D HN 0.063 nan 8.370 nan 0.000 0.515 77 P HA -0.094 nan 4.420 nan 0.000 0.222 77 P C 1.274 178.504 177.300 -0.117 0.000 1.147 77 P CA 1.176 64.157 63.100 -0.199 0.000 0.790 77 P CB 0.134 31.601 31.700 -0.389 0.000 0.780 78 T N -4.807 109.694 114.554 -0.088 0.000 2.995 78 T HA 0.083 5.000 4.350 0.946 0.000 0.269 78 T C 1.747 176.402 174.700 -0.074 0.000 1.091 78 T CA 0.987 63.044 62.100 -0.072 0.000 1.128 78 T CB -1.278 67.555 68.868 -0.057 0.000 0.891 78 T HN 0.226 nan 8.240 nan 0.000 0.492 79 G N 0.902 109.647 108.800 -0.092 0.000 2.168 79 G HA2 -0.338 4.190 3.960 0.946 0.000 0.263 79 G HA3 -0.338 4.190 3.960 0.946 0.000 0.263 79 G C 0.995 175.824 174.900 -0.119 0.000 0.977 79 G CA 1.231 46.284 45.100 -0.077 0.000 0.659 79 G HN 1.073 nan 8.290 nan 0.000 0.533 80 T N -3.317 111.138 114.554 -0.164 0.000 3.037 80 T HA 0.447 5.364 4.350 0.946 0.000 0.251 80 T C 2.463 177.033 174.700 -0.216 0.000 1.079 80 T CA 1.733 63.754 62.100 -0.131 0.000 1.067 80 T CB 0.436 69.256 68.868 -0.079 0.000 0.948 80 T HN 2.145 nan 8.240 nan 0.000 0.496 81 G N 1.914 110.419 108.800 -0.492 0.000 2.217 81 G HA2 -0.282 4.246 3.960 0.946 0.000 0.246 81 G HA3 -0.282 4.246 3.960 0.946 0.000 0.246 81 G C 1.073 175.878 174.900 -0.159 0.000 0.990 81 G CA 0.227 45.021 45.100 -0.510 0.000 0.627 81 G HN 0.561 nan 8.290 nan 0.000 0.522 82 R N 0.686 121.125 120.500 -0.102 0.000 2.334 82 R HA 0.385 5.292 4.340 0.946 0.000 0.212 82 R C 1.741 178.040 176.300 -0.002 0.000 0.897 82 R CA 0.437 56.523 56.100 -0.023 0.000 1.056 82 R CB 0.526 30.819 30.300 -0.012 0.000 1.046 82 R HN 0.410 nan 8.270 nan 0.000 0.513 83 G N -0.962 107.826 108.800 -0.020 0.000 2.543 83 G HA2 0.416 4.944 3.960 0.946 0.000 0.267 83 G HA3 0.416 4.944 3.960 0.946 0.000 0.267 83 G C 0.543 175.503 174.900 0.100 0.000 1.406 83 G CA 0.066 45.185 45.100 0.033 0.000 1.048 83 G HN 0.175 nan 8.290 nan 0.000 0.548 84 G N -2.347 106.552 108.800 0.165 0.000 2.157 84 G HA2 0.075 4.603 3.960 0.946 0.000 0.239 84 G HA3 0.075 4.603 3.960 0.946 0.000 0.239 84 G C 1.159 176.174 174.900 0.193 0.000 0.982 84 G CA 1.075 46.328 45.100 0.256 0.000 0.650 84 G HN 1.627 nan 8.290 nan 0.000 0.527 85 A N 0.686 123.590 122.820 0.140 0.000 2.119 85 A HA 0.303 5.190 4.320 0.946 0.000 0.216 85 A C 1.442 179.087 177.584 0.100 0.000 1.152 85 A CA 1.455 53.561 52.037 0.115 0.000 0.708 85 A CB -0.183 18.868 19.000 0.086 0.000 0.805 85 A HN 0.813 nan 8.150 nan 0.000 0.460 86 D N 1.985 122.439 120.400 0.091 0.000 2.671 86 D HA 0.059 5.267 4.640 0.946 0.000 0.228 86 D C 0.560 176.830 176.300 -0.050 0.000 1.102 86 D CA 0.483 54.510 54.000 0.045 0.000 1.044 86 D CB -1.006 39.840 40.800 0.075 0.000 1.113 86 D HN 0.327 nan 8.370 nan 0.000 0.480 87 T N -2.236 112.312 114.554 -0.011 0.000 2.701 87 T HA 0.087 5.005 4.350 0.946 0.000 0.303 87 T C 1.663 176.211 174.700 -0.253 0.000 1.030 87 T CA 0.123 62.168 62.100 -0.092 0.000 1.010 87 T CB 0.954 69.903 68.868 0.136 0.000 1.007 87 T HN 0.291 nan 8.240 nan 0.000 0.532 88 T N -1.974 112.266 114.554 -0.524 0.000 3.072 88 T HA 0.054 4.972 4.350 0.946 0.000 0.266 88 T C 0.481 174.875 174.700 -0.510 0.000 1.127 88 T CA 0.190 61.936 62.100 -0.591 0.000 1.107 88 T CB -0.632 67.768 68.868 -0.780 0.000 0.910 88 T HN 0.495 nan 8.240 nan 0.000 0.513 89 F N 2.961 122.844 119.950 -0.110 0.000 2.871 89 F HA 0.313 5.407 4.527 0.946 0.000 0.317 89 F C 0.254 176.032 175.800 -0.036 0.000 1.193 89 F CA -1.739 56.212 58.000 -0.081 0.000 1.311 89 F CB -1.049 37.914 39.000 -0.062 0.000 1.380 89 F HN 0.138 nan 8.300 nan 0.000 0.557 90 D N -0.183 120.254 120.400 0.062 0.000 2.772 90 D HA -0.217 4.991 4.640 0.946 0.000 0.233 90 D C 1.546 177.876 176.300 0.049 0.000 1.143 90 D CA 1.148 55.171 54.000 0.038 0.000 0.700 90 D CB -1.334 39.494 40.800 0.047 0.000 1.076 90 D HN 0.747 nan 8.370 nan 0.000 0.430 91 G N -0.532 108.295 108.800 0.045 0.000 2.155 91 G HA2 -0.385 4.143 3.960 0.946 0.000 0.257 91 G HA3 -0.385 4.143 3.960 0.946 0.000 0.257 91 G C 0.256 175.220 174.900 0.106 0.000 0.983 91 G CA 0.937 46.073 45.100 0.060 0.000 0.676 91 G HN 0.510 nan 8.290 nan 0.000 0.528 92 K N 0.870 121.364 120.400 0.158 0.000 2.118 92 K HA 0.536 5.424 4.320 0.946 0.000 0.267 92 K C -2.213 174.539 176.600 0.253 0.000 0.991 92 K CA -2.013 54.373 56.287 0.164 0.000 0.916 92 K CB 1.153 33.738 32.500 0.142 0.000 1.041 92 K HN 0.023 nan 8.250 nan 0.000 0.455 93 P HA 0.034 nan 4.420 nan 0.000 0.271 93 P C -1.022 176.422 177.300 0.240 0.000 1.244 93 P CA -0.153 63.046 63.100 0.166 0.000 0.793 93 P CB 0.322 32.039 31.700 0.028 0.000 0.984 94 F N -2.296 117.691 119.950 0.061 0.000 2.640 94 F HA 0.639 5.731 4.527 0.942 0.000 0.324 94 F C -0.364 175.424 175.800 -0.019 0.000 1.077 94 F CA -1.395 56.577 58.000 -0.046 0.000 0.965 94 F CB 0.645 39.569 39.000 -0.128 0.000 1.351 94 F HN 0.008 nan 8.300 nan 0.000 0.487 95 D N 1.157 121.608 120.400 0.084 0.000 2.339 95 D HA 0.292 5.500 4.640 0.946 0.000 0.245 95 D C -0.193 176.120 176.300 0.022 0.000 1.115 95 D CA -0.179 53.823 54.000 0.004 0.000 0.917 95 D CB 2.000 42.812 40.800 0.021 0.000 1.192 95 D HN 0.392 nan 8.370 nan 0.000 0.428 96 V N 2.039 121.944 119.914 -0.015 0.000 2.655 96 V HA -0.006 4.681 4.120 0.946 0.000 0.300 96 V C 0.533 176.676 176.094 0.083 0.000 1.044 96 V CA 0.416 62.738 62.300 0.037 0.000 1.095 96 V CB 0.342 32.164 31.823 -0.002 0.000 0.952 96 V HN 0.400 nan 8.190 nan 0.000 0.485 97 E N 2.585 122.865 120.200 0.134 0.000 2.176 97 E HA 0.552 5.469 4.350 0.946 0.000 0.267 97 E C -0.309 176.362 176.600 0.119 0.000 0.893 97 E CA -0.538 55.936 56.400 0.124 0.000 0.761 97 E CB 1.940 31.731 29.700 0.153 0.000 1.133 97 E HN 0.865 nan 8.360 nan 0.000 0.409 98 T N -0.500 114.105 114.554 0.085 0.000 2.926 98 T HA 0.485 5.403 4.350 0.946 0.000 0.289 98 T C -0.684 174.060 174.700 0.074 0.000 1.054 98 T CA -0.821 61.319 62.100 0.067 0.000 1.015 98 T CB 1.870 70.761 68.868 0.039 0.000 1.167 98 T HN 0.485 nan 8.240 nan 0.000 0.526 99 H N 0.603 119.629 119.070 -0.074 0.000 3.086 99 H HA 0.292 5.415 4.556 0.946 0.000 0.353 99 H C -2.424 172.830 175.328 -0.123 0.000 1.134 99 H CA -1.575 54.413 56.048 -0.101 0.000 1.248 99 H CB 2.624 32.297 29.762 -0.148 0.000 1.878 99 H HN 0.433 nan 8.280 nan 0.000 0.527 100 P HA -0.089 nan 4.420 nan 0.000 0.219 100 P C 0.815 178.095 177.300 -0.034 0.000 1.146 100 P CA 1.050 64.051 63.100 -0.166 0.000 0.808 100 P CB 0.325 31.893 31.700 -0.219 0.000 0.779 101 R N -1.000 119.600 120.500 0.166 0.000 2.317 101 R HA 0.252 5.160 4.340 0.946 0.000 0.208 101 R C 0.597 176.791 176.300 -0.176 0.000 0.914 101 R CA -0.033 56.086 56.100 0.031 0.000 1.060 101 R CB 0.020 30.352 30.300 0.053 0.000 1.015 101 R HN 0.249 nan 8.270 nan 0.000 0.498 102 L N 2.135 123.233 121.223 -0.208 0.000 2.277 102 L HA 0.377 5.284 4.340 0.946 0.000 0.284 102 L C -0.339 176.314 176.870 -0.361 0.000 1.028 102 L CA -0.507 54.055 54.840 -0.462 0.000 0.835 102 L CB 0.864 42.574 42.059 -0.582 0.000 1.215 102 L HN -0.216 nan 8.230 nan 0.000 0.425 103 K N 2.505 122.699 120.400 -0.344 0.000 2.435 103 K HA 0.440 5.327 4.320 0.946 0.000 0.251 103 K C -0.643 175.797 176.600 -0.267 0.000 0.954 103 K CA -0.673 55.469 56.287 -0.241 0.000 0.820 103 K CB 2.047 34.479 32.500 -0.113 0.000 1.292 103 K HN 0.161 nan 8.250 nan 0.000 0.436 104 F N 2.031 121.964 119.950 -0.029 0.000 2.666 104 F HA 0.199 5.292 4.527 0.943 0.000 0.362 104 F C 1.566 177.309 175.800 -0.097 0.000 1.190 104 F CA 0.061 58.047 58.000 -0.023 0.000 1.328 104 F CB -0.089 38.923 39.000 0.020 0.000 1.682 104 F HN 0.228 nan 8.300 nan 0.000 0.623 105 R N -0.195 120.245 120.500 -0.100 0.000 2.300 105 R HA 0.131 5.038 4.340 0.946 0.000 0.199 105 R C -0.738 175.193 176.300 -0.616 0.000 0.920 105 R CA 0.446 56.293 56.100 -0.422 0.000 1.046 105 R CB 0.365 30.226 30.300 -0.732 0.000 0.984 105 R HN 0.277 nan 8.270 nan 0.000 0.493 106 Y N -0.294 120.052 120.300 0.077 0.000 2.625 106 Y HA 0.257 5.372 4.550 0.942 0.000 0.338 106 Y C -0.229 175.708 175.900 0.063 0.000 1.123 106 Y CA -1.775 56.359 58.100 0.057 0.000 1.046 106 Y CB 0.718 39.203 38.460 0.041 0.000 1.299 106 Y HN -0.124 nan 8.280 nan 0.000 0.464 107 R N 0.425 121.061 120.500 0.227 0.000 2.784 107 R HA 0.444 5.352 4.340 0.946 0.000 0.266 107 R C 0.685 177.048 176.300 0.106 0.000 1.044 107 R CA 0.629 56.806 56.100 0.127 0.000 1.151 107 R CB -0.115 30.238 30.300 0.088 0.000 1.037 107 R HN 1.179 nan 8.270 nan 0.000 0.478 108 G N 0.997 109.822 108.800 0.041 0.000 2.136 108 G HA2 -0.243 4.284 3.960 0.946 0.000 0.242 108 G HA3 -0.243 4.284 3.960 0.946 0.000 0.242 108 G C -0.151 174.742 174.900 -0.012 0.000 0.989 108 G CA 0.198 45.290 45.100 -0.014 0.000 0.682 108 G HN 0.452 nan 8.290 nan 0.000 0.522 109 L N 0.640 121.899 121.223 0.059 0.000 2.289 109 L HA 0.626 5.533 4.340 0.946 0.000 0.285 109 L C 0.399 177.242 176.870 -0.045 0.000 1.049 109 L CA -1.181 53.693 54.840 0.056 0.000 0.804 109 L CB 1.882 44.040 42.059 0.164 0.000 1.195 109 L HN -0.058 nan 8.230 nan 0.000 0.428 110 V N 2.202 121.948 119.914 -0.281 0.000 2.398 110 V HA 0.688 5.375 4.120 0.946 0.000 0.286 110 V C 0.528 176.166 176.094 -0.760 0.000 1.026 110 V CA -0.437 61.505 62.300 -0.597 0.000 0.868 110 V CB 1.292 32.571 31.823 -0.906 0.000 0.982 110 V HN 0.884 nan 8.190 nan 0.000 0.443 111 G N 2.790 111.024 108.800 -0.944 0.000 2.498 111 G HA2 0.611 5.139 3.960 0.946 0.000 0.312 111 G HA3 0.611 5.139 3.960 0.946 0.000 0.312 111 G C -0.994 173.774 174.900 -0.219 0.000 1.230 111 G CA -0.709 43.945 45.100 -0.742 0.000 0.968 111 G HN 0.511 nan 8.290 nan 0.000 0.481 112 V N 0.964 121.109 119.914 0.385 0.000 2.555 112 V HA 0.483 5.170 4.120 0.946 0.000 0.286 112 V C 0.958 177.406 176.094 0.590 0.000 1.044 112 V CA -0.245 62.351 62.300 0.494 0.000 1.026 112 V CB 0.837 32.903 31.823 0.405 0.000 0.981 112 V HN 0.980 nan 8.190 nan 0.000 0.480 113 A N 5.048 128.203 122.820 0.558 0.000 2.304 113 A HA 0.746 5.633 4.320 0.946 0.000 0.301 113 A C -0.036 177.769 177.584 0.368 0.000 1.132 113 A CA -0.623 51.733 52.037 0.533 0.000 0.819 113 A CB 0.355 19.606 19.000 0.417 0.000 1.094 113 A HN 1.056 nan 8.150 nan 0.000 0.492 114 N N 1.476 120.391 118.700 0.357 0.000 2.310 114 N HA 0.503 5.810 4.740 0.946 0.000 0.292 114 N C -0.711 174.915 175.510 0.192 0.000 1.049 114 N CA -0.712 52.464 53.050 0.209 0.000 0.849 114 N CB 0.680 39.238 38.487 0.118 0.000 1.532 114 N HN 0.468 nan 8.380 nan 0.000 0.479 133 T N 1.736 116.277 114.554 -0.021 0.000 2.888 133 T HA 0.543 5.460 4.350 0.946 0.000 0.284 133 T C -0.580 174.054 174.700 -0.110 0.000 1.017 133 T CA -0.508 61.553 62.100 -0.066 0.000 1.022 133 T CB 1.012 69.857 68.868 -0.039 0.000 1.013 133 T HN 0.060 nan 8.240 nan 0.000 0.465 134 N N 1.891 120.420 118.700 -0.284 0.000 2.483 134 N HA 0.400 5.707 4.740 0.946 0.000 0.264 134 N C 0.476 175.776 175.510 -0.349 0.000 1.197 134 N CA 0.231 52.990 53.050 -0.483 0.000 0.927 134 N CB 1.169 38.884 38.487 -1.287 0.000 1.065 134 N HN 0.796 nan 8.380 nan 0.000 0.461 135 G N 0.845 109.634 108.800 -0.017 0.000 3.211 135 G HA2 0.118 4.646 3.960 0.946 0.000 0.167 135 G HA3 0.118 4.646 3.960 0.946 0.000 0.167 135 G C 0.550 175.684 174.900 0.389 0.000 1.212 135 G CA -0.314 44.919 45.100 0.222 0.000 0.928 135 G HN 0.456 nan 8.290 nan 0.000 0.607 136 N N -0.021 118.883 118.700 0.341 0.000 2.373 136 N HA 0.082 5.389 4.740 0.946 0.000 0.181 136 N C 0.837 176.720 175.510 0.622 0.000 1.082 136 N CA 0.147 53.442 53.050 0.408 0.000 0.885 136 N CB 0.351 38.946 38.487 0.180 0.000 0.977 136 N HN 0.443 nan 8.380 nan 0.000 0.462 137 Q N 0.144 120.229 119.800 0.473 0.000 2.394 137 Q HA 0.276 5.183 4.340 0.946 0.000 0.248 137 Q C -0.549 175.735 176.000 0.473 0.000 0.992 137 Q CA 0.067 56.115 55.803 0.408 0.000 0.888 137 Q CB 0.650 29.563 28.738 0.292 0.000 1.257 137 Q HN 0.219 nan 8.270 nan 0.000 0.462 138 F N -0.723 119.423 119.950 0.328 0.000 2.650 138 F HA 0.777 5.870 4.527 0.943 0.000 0.320 138 F C -1.090 174.850 175.800 0.232 0.000 1.091 138 F CA -1.580 56.573 58.000 0.255 0.000 0.962 138 F CB 0.985 40.110 39.000 0.209 0.000 1.363 138 F HN 0.437 nan 8.300 nan 0.000 0.482 139 F N -0.220 119.852 119.950 0.203 0.000 2.613 139 F HA 0.897 5.980 4.527 0.927 0.000 0.314 139 F C -1.751 174.088 175.800 0.064 0.000 1.075 139 F CA -1.977 56.031 58.000 0.013 0.000 0.945 139 F CB 1.607 40.524 39.000 -0.138 0.000 1.310 139 F HN 0.466 nan 8.300 nan 0.000 0.467 140 I N 1.633 122.311 120.570 0.180 0.000 2.498 140 I HA 0.358 5.095 4.170 0.946 0.000 0.290 140 I C -0.275 175.883 176.117 0.068 0.000 1.032 140 I CA -1.039 60.279 61.300 0.029 0.000 1.073 140 I CB 2.576 40.527 38.000 -0.083 0.000 1.251 140 I HN 0.861 nan 8.210 nan 0.000 0.426 141 T N 3.359 117.963 114.554 0.083 0.000 2.930 141 T HA 0.348 5.265 4.350 0.946 0.000 0.306 141 T C 0.591 175.282 174.700 -0.014 0.000 1.045 141 T CA -0.358 61.751 62.100 0.016 0.000 1.134 141 T CB 1.070 69.990 68.868 0.086 0.000 0.961 141 T HN 0.521 nan 8.240 nan 0.000 0.545 142 L N 1.240 122.446 121.223 -0.028 0.000 2.693 142 L HA 0.556 5.464 4.340 0.946 0.000 0.235 142 L C 1.000 177.895 176.870 0.042 0.000 1.127 142 L CA -0.164 54.681 54.840 0.009 0.000 0.914 142 L CB -0.256 41.817 42.059 0.023 0.000 1.193 142 L HN 0.997 nan 8.230 nan 0.000 0.502 143 A N -0.191 122.654 122.820 0.043 0.000 2.540 143 A HA 0.479 5.366 4.320 0.946 0.000 0.291 143 A C -0.956 176.664 177.584 0.061 0.000 1.083 143 A CA -0.733 51.344 52.037 0.067 0.000 0.650 143 A CB 0.868 19.918 19.000 0.084 0.000 1.292 143 A HN 0.063 nan 8.150 nan 0.000 0.435 144 R N 0.071 120.608 120.500 0.062 0.000 2.570 144 R HA 0.421 5.329 4.340 0.946 0.000 0.277 144 R C 0.041 176.373 176.300 0.053 0.000 1.039 144 R CA 1.034 57.155 56.100 0.035 0.000 1.065 144 R CB 0.402 30.698 30.300 -0.007 0.000 0.964 144 R HN 1.479 nan 8.270 nan 0.000 0.428 145 A N 4.775 127.624 122.820 0.049 0.000 3.365 145 A HA 0.171 5.058 4.320 0.946 0.000 0.258 145 A C -0.060 177.562 177.584 0.064 0.000 0.964 145 A CA -0.705 51.346 52.037 0.025 0.000 0.988 145 A CB 0.407 19.250 19.000 -0.263 0.000 1.193 145 A HN 0.921 nan 8.150 nan 0.000 0.508 146 D N 0.442 120.896 120.400 0.090 0.000 2.190 146 D HA -0.180 5.027 4.640 0.946 0.000 0.200 146 D C 2.295 178.664 176.300 0.115 0.000 0.992 146 D CA 1.912 55.975 54.000 0.106 0.000 0.854 146 D CB -0.293 40.545 40.800 0.064 0.000 0.936 146 D HN 0.668 nan 8.370 nan 0.000 0.462 147 V N -0.688 119.287 119.914 0.102 0.000 2.688 147 V HA -0.195 4.492 4.120 0.946 0.000 0.256 147 V C 2.197 178.356 176.094 0.109 0.000 1.084 147 V CA 1.217 63.581 62.300 0.106 0.000 1.103 147 V CB -1.004 30.892 31.823 0.120 0.000 0.688 147 V HN 0.150 nan 8.190 nan 0.000 0.480 148 L N -0.113 121.123 121.223 0.022 0.000 2.509 148 L HA 0.189 5.096 4.340 0.946 0.000 0.222 148 L C 0.784 177.841 176.870 0.312 0.000 1.123 148 L CA -0.078 54.742 54.840 -0.035 0.000 0.856 148 L CB -0.732 40.820 42.059 -0.845 0.000 0.985 148 L HN 0.329 nan 8.230 nan 0.000 0.456 149 N N 1.862 120.796 118.700 0.390 0.000 2.356 149 N HA -0.085 5.223 4.740 0.946 0.000 0.252 149 N C 0.561 176.237 175.510 0.276 0.000 1.241 149 N CA 0.667 53.968 53.050 0.418 0.000 0.861 149 N CB 0.322 38.953 38.487 0.241 0.000 1.075 149 N HN 0.228 nan 8.380 nan 0.000 0.461 150 N N -0.391 118.458 118.700 0.248 0.000 2.924 150 N HA -0.293 5.015 4.740 0.946 0.000 0.210 150 N C 0.440 176.004 175.510 0.089 0.000 0.902 150 N CA 1.360 54.488 53.050 0.131 0.000 1.061 150 N CB -0.938 37.594 38.487 0.074 0.000 0.985 150 N HN 0.582 nan 8.380 nan 0.000 0.600 151 A N -0.999 121.880 122.820 0.099 0.000 2.095 151 A HA 0.302 5.189 4.320 0.946 0.000 0.212 151 A C 0.049 177.358 177.584 -0.458 0.000 1.162 151 A CA 0.807 52.738 52.037 -0.176 0.000 0.753 151 A CB 0.181 19.057 19.000 -0.206 0.000 0.840 151 A HN 0.368 nan 8.150 nan 0.000 0.468 152 Y N -1.201 119.253 120.300 0.257 0.000 2.512 152 Y HA 0.415 5.537 4.550 0.955 0.000 0.348 152 Y C 0.158 176.308 175.900 0.418 0.000 0.990 152 Y CA -0.915 57.395 58.100 0.349 0.000 1.033 152 Y CB 1.397 40.140 38.460 0.473 0.000 1.259 152 Y HN -0.144 nan 8.280 nan 0.000 0.461 153 T N 4.157 118.996 114.554 0.475 0.000 2.817 153 T HA 0.159 5.076 4.350 0.946 0.000 0.295 153 T C -0.363 174.606 174.700 0.449 0.000 0.958 153 T CA -0.052 62.284 62.100 0.393 0.000 1.157 153 T CB -0.082 69.006 68.868 0.367 0.000 0.898 153 T HN 0.427 nan 8.240 nan 0.000 0.536 154 L N 6.105 127.445 121.223 0.195 0.000 2.255 154 L HA 0.424 5.332 4.340 0.946 0.000 0.289 154 L C 0.312 177.235 176.870 0.089 0.000 1.046 154 L CA -0.638 54.142 54.840 -0.100 0.000 0.816 154 L CB 0.042 41.645 42.059 -0.760 0.000 1.197 154 L HN 0.838 nan 8.230 nan 0.000 0.427 155 F N 2.869 122.843 119.950 0.039 0.000 2.746 155 F HA 0.652 5.746 4.527 0.944 0.000 0.313 155 F C 0.498 176.386 175.800 0.146 0.000 1.095 155 F CA -0.027 58.046 58.000 0.121 0.000 1.224 155 F CB 0.136 39.170 39.000 0.055 0.000 1.060 155 F HN 0.330 nan 8.300 nan 0.000 0.584 156 G N 0.638 109.187 108.800 -0.419 0.000 2.687 156 G HA2 0.540 5.067 3.960 0.946 0.000 0.291 156 G HA3 0.540 5.067 3.960 0.946 0.000 0.291 156 G C -2.154 172.536 174.900 -0.349 0.000 1.420 156 G CA -1.102 43.710 45.100 -0.481 0.000 0.796 156 G HN 0.199 nan 8.290 nan 0.000 0.485 157 K N -0.024 120.103 120.400 -0.455 0.000 2.535 157 K HA 0.540 5.427 4.320 0.946 0.000 0.251 157 K C -1.021 175.425 176.600 -0.257 0.000 0.942 157 K CA -0.614 55.509 56.287 -0.273 0.000 0.798 157 K CB 2.542 34.883 32.500 -0.265 0.000 1.267 157 K HN 0.345 nan 8.250 nan 0.000 0.434 158 V N 3.731 123.536 119.914 -0.181 0.000 2.572 158 V HA 0.062 4.749 4.120 0.946 0.000 0.291 158 V C 0.618 176.646 176.094 -0.109 0.000 1.039 158 V CA -0.179 62.035 62.300 -0.143 0.000 1.055 158 V CB 0.862 32.610 31.823 -0.125 0.000 0.969 158 V HN 0.967 nan 8.190 nan 0.000 0.482 159 T N 2.582 117.084 114.554 -0.085 0.000 2.900 159 T HA 0.216 5.133 4.350 0.946 0.000 0.307 159 T C 1.578 176.233 174.700 -0.075 0.000 1.065 159 T CA -0.010 62.045 62.100 -0.076 0.000 1.105 159 T CB 1.202 70.065 68.868 -0.008 0.000 0.979 159 T HN 0.822 nan 8.240 nan 0.000 0.544 160 G N 0.134 108.842 108.800 -0.154 0.000 2.469 160 G HA2 -0.263 4.264 3.960 0.946 0.000 0.219 160 G HA3 -0.263 4.264 3.960 0.946 0.000 0.219 160 G C 1.238 176.097 174.900 -0.069 0.000 1.150 160 G CA 0.970 45.976 45.100 -0.156 0.000 0.763 160 G HN 0.999 nan 8.290 nan 0.000 0.561 161 H N -0.108 118.989 119.070 0.046 0.000 2.456 161 H HA -0.009 5.113 4.556 0.944 0.000 0.296 161 H C 2.639 178.078 175.328 0.185 0.000 1.079 161 H CA 1.457 57.558 56.048 0.088 0.000 1.322 161 H CB 0.240 30.040 29.762 0.064 0.000 1.388 161 H HN 0.531 nan 8.280 nan 0.000 0.538 162 T N -2.051 112.637 114.554 0.224 0.000 3.054 162 T HA 0.140 5.058 4.350 0.946 0.000 0.255 162 T C 1.690 176.410 174.700 0.034 0.000 1.035 162 T CA -0.209 61.977 62.100 0.142 0.000 0.941 162 T CB -0.090 68.808 68.868 0.050 0.000 1.026 162 T HN 0.198 nan 8.240 nan 0.000 0.533 163 L N 0.669 121.939 121.223 0.079 0.000 2.127 163 L HA -0.068 4.839 4.340 0.946 0.000 0.211 163 L C 2.558 179.464 176.870 0.059 0.000 1.089 163 L CA 1.857 56.719 54.840 0.037 0.000 0.757 163 L CB -0.772 41.313 42.059 0.043 0.000 0.899 163 L HN 0.512 nan 8.230 nan 0.000 0.434 164 Y N -0.261 120.057 120.300 0.031 0.000 2.256 164 Y HA -0.204 4.927 4.550 0.968 0.000 0.288 164 Y C 2.262 178.193 175.900 0.052 0.000 1.155 164 Y CA 1.321 59.443 58.100 0.037 0.000 1.203 164 Y CB -0.740 37.740 38.460 0.034 0.000 0.980 164 Y HN 0.144 nan 8.280 nan 0.000 0.530 165 N N 1.025 119.249 118.700 -0.793 0.000 2.188 165 N HA -0.137 5.171 4.740 0.946 0.000 0.184 165 N C 1.799 177.277 175.510 -0.052 0.000 1.018 165 N CA 1.412 54.166 53.050 -0.494 0.000 0.858 165 N CB -0.500 37.710 38.487 -0.462 0.000 0.989 165 N HN 0.452 nan 8.380 nan 0.000 0.426 166 L N 0.996 122.185 121.223 -0.057 0.000 2.042 166 L HA -0.035 4.872 4.340 0.946 0.000 0.210 166 L C 1.865 178.818 176.870 0.138 0.000 1.076 166 L CA 1.534 56.361 54.840 -0.021 0.000 0.749 166 L CB -0.512 41.468 42.059 -0.132 0.000 0.893 166 L HN 0.014 nan 8.230 nan 0.000 0.432 167 M N -0.602 119.039 119.600 0.069 0.000 2.460 167 M HA -0.143 4.905 4.480 0.946 0.000 0.263 167 M C 2.000 178.352 176.300 0.087 0.000 1.071 167 M CA 1.180 56.529 55.300 0.082 0.000 1.096 167 M CB -1.105 31.538 32.600 0.072 0.000 1.408 167 M HN 0.297 nan 8.290 nan 0.000 0.463 168 K N -0.476 119.961 120.400 0.061 0.000 2.152 168 K HA -0.122 4.765 4.320 0.946 0.000 0.206 168 K C 1.790 178.355 176.600 -0.057 0.000 1.048 168 K CA 1.168 57.437 56.287 -0.030 0.000 0.933 168 K CB -0.371 32.043 32.500 -0.142 0.000 0.721 168 K HN 0.224 nan 8.250 nan 0.000 0.447 169 F N 1.332 121.213 119.950 -0.116 0.000 2.216 169 F HA -0.160 4.145 4.527 -0.371 0.000 0.300 169 F C 2.096 177.859 175.800 -0.061 0.000 1.085 169 F CA 0.740 58.669 58.000 -0.118 0.000 1.326 169 F CB -0.280 38.607 39.000 -0.187 0.000 1.027 169 F HN 0.071 nan 8.300 nan 0.000 0.497 170 N N 0.037 118.822 118.700 0.142 0.000 2.453 170 N HA -0.131 5.176 4.740 0.946 0.000 0.183 170 N C 0.852 176.394 175.510 0.052 0.000 1.041 170 N CA 1.040 54.143 53.050 0.088 0.000 0.900 170 N CB -0.235 38.296 38.487 0.073 0.000 0.961 170 N HN 0.105 nan 8.380 nan 0.000 0.443 171 D N -0.608 119.809 120.400 0.029 0.000 2.349 171 D HA 0.111 5.318 4.640 0.946 0.000 0.214 171 D C 0.055 176.352 176.300 -0.006 0.000 1.063 171 D CA -0.045 53.961 54.000 0.009 0.000 0.847 171 D CB 0.249 41.049 40.800 0.001 0.000 0.933 171 D HN 0.249 nan 8.370 nan 0.000 0.513 172 L N 1.420 122.634 121.223 -0.014 0.000 2.485 172 L HA 0.037 4.944 4.340 0.946 0.000 0.275 172 L C 1.055 177.928 176.870 0.005 0.000 1.207 172 L CA 0.134 54.962 54.840 -0.020 0.000 0.855 172 L CB 0.461 42.505 42.059 -0.024 0.000 1.114 172 L HN -0.090 nan 8.230 nan 0.000 0.485 173 E N 1.829 122.031 120.200 0.004 0.000 2.376 173 E HA 0.190 5.107 4.350 0.946 0.000 0.266 173 E C -1.159 175.455 176.600 0.023 0.000 1.009 173 E CA -0.325 56.083 56.400 0.014 0.000 0.902 173 E CB 0.912 30.619 29.700 0.012 0.000 0.972 173 E HN 0.274 nan 8.360 nan 0.000 0.439 174 V N 3.779 123.709 119.914 0.026 0.000 2.628 174 V HA 0.491 5.179 4.120 0.946 0.000 0.306 174 V C 0.828 176.939 176.094 0.029 0.000 1.045 174 V CA -0.272 62.048 62.300 0.033 0.000 0.905 174 V CB 1.727 33.571 31.823 0.036 0.000 0.997 174 V HN 0.874 nan 8.190 nan 0.000 0.436 175 G N 2.250 111.070 108.800 0.033 0.000 2.945 175 G HA2 0.599 5.127 3.960 0.946 0.000 0.156 175 G HA3 0.599 5.127 3.960 0.946 0.000 0.156 175 G C 0.126 175.042 174.900 0.027 0.000 1.375 175 G CA 0.064 45.181 45.100 0.028 0.000 1.039 175 G HN 0.906 nan 8.290 nan 0.000 0.586 176 K N -0.529 119.888 120.400 0.027 0.000 2.382 176 K HA 0.454 5.342 4.320 0.946 0.000 0.275 176 K C 0.620 177.240 176.600 0.033 0.000 1.009 176 K CA 0.732 57.034 56.287 0.025 0.000 0.970 176 K CB -0.308 32.205 32.500 0.022 0.000 0.934 176 K HN 0.837 nan 8.250 nan 0.000 0.479 177 E N 0.663 120.880 120.200 0.028 0.000 2.791 177 E HA -0.196 4.721 4.350 0.946 0.000 0.271 177 E C -0.305 176.322 176.600 0.045 0.000 1.044 177 E CA 1.254 57.675 56.400 0.035 0.000 0.814 177 E CB -1.755 27.973 29.700 0.047 0.000 1.400 177 E HN 0.902 nan 8.360 nan 0.000 0.423 178 D N -2.084 118.338 120.400 0.037 0.000 3.076 178 D HA -0.256 4.952 4.640 0.946 0.000 0.218 178 D C 0.210 176.546 176.300 0.060 0.000 1.156 178 D CA 1.400 55.425 54.000 0.041 0.000 0.921 178 D CB -1.003 39.818 40.800 0.035 0.000 1.113 178 D HN 0.508 nan 8.370 nan 0.000 0.418 179 R N 1.111 121.652 120.500 0.069 0.000 2.298 179 R HA 0.336 5.243 4.340 0.946 0.000 0.310 179 R C -2.551 173.797 176.300 0.080 0.000 1.068 179 R CA -1.228 54.926 56.100 0.089 0.000 0.957 179 R CB 0.843 31.199 30.300 0.093 0.000 1.003 179 R HN -0.232 nan 8.270 nan 0.000 0.454 180 P HA -0.072 nan 4.420 nan 0.000 0.266 180 P C 0.612 177.954 177.300 0.069 0.000 1.195 180 P CA -0.030 63.118 63.100 0.081 0.000 0.768 180 P CB 0.577 32.339 31.700 0.102 0.000 0.838 181 M N 0.829 120.459 119.600 0.049 0.000 2.149 181 M HA -0.075 4.972 4.480 0.946 0.000 0.261 181 M C 0.543 176.872 176.300 0.048 0.000 1.064 181 M CA 1.963 57.288 55.300 0.042 0.000 1.102 181 M CB -1.347 31.271 32.600 0.029 0.000 1.369 181 M HN 0.228 nan 8.290 nan 0.000 0.408 182 T N 1.811 116.396 114.554 0.051 0.000 3.250 182 T HA 0.363 5.280 4.350 0.946 0.000 0.391 182 T C -2.449 172.309 174.700 0.096 0.000 1.502 182 T CA -1.148 60.991 62.100 0.065 0.000 1.320 182 T CB 1.052 69.947 68.868 0.045 0.000 1.102 182 T HN -0.023 nan 8.240 nan 0.000 0.610 183 P HA 0.158 nan 4.420 nan 0.000 0.263 183 P C -2.279 175.191 177.300 0.284 0.000 1.195 183 P CA -0.905 62.319 63.100 0.207 0.000 0.762 183 P CB -0.083 31.746 31.700 0.215 0.000 0.799 184 P HA 0.280 nan 4.420 nan 0.000 0.274 184 P C -0.817 176.836 177.300 0.588 0.000 1.256 184 P CA -0.062 63.193 63.100 0.258 0.000 0.795 184 P CB 0.428 32.060 31.700 -0.113 0.000 1.038 185 F N -2.557 117.623 119.950 0.384 0.000 2.685 185 F HA 0.636 5.729 4.527 0.942 0.000 0.315 185 F C -1.094 174.931 175.800 0.376 0.000 1.126 185 F CA -1.517 56.684 58.000 0.334 0.000 0.950 185 F CB 0.660 39.760 39.000 0.167 0.000 1.360 185 F HN -0.006 nan 8.300 nan 0.000 0.469 186 I N 2.650 123.471 120.570 0.419 0.000 2.325 186 I HA 0.277 5.014 4.170 0.946 0.000 0.291 186 I C 0.679 177.021 176.117 0.375 0.000 1.019 186 I CA -0.417 61.084 61.300 0.334 0.000 1.302 186 I CB 1.636 39.813 38.000 0.296 0.000 1.401 186 I HN 0.728 nan 8.210 nan 0.000 0.485 187 K N 3.583 124.140 120.400 0.262 0.000 2.098 187 K HA 0.048 4.935 4.320 0.946 0.000 0.203 187 K C 0.455 177.198 176.600 0.238 0.000 1.051 187 K CA 0.791 57.251 56.287 0.288 0.000 0.957 187 K CB 0.178 32.786 32.500 0.181 0.000 0.738 187 K HN 0.795 nan 8.250 nan 0.000 0.447 188 S N -0.966 114.883 115.700 0.248 0.000 2.595 188 S HA 0.428 5.465 4.470 0.946 0.000 0.270 188 S C -1.127 173.634 174.600 0.269 0.000 1.145 188 S CA -1.142 57.200 58.200 0.237 0.000 0.825 188 S CB 1.950 65.276 63.200 0.209 0.000 1.107 188 S HN -0.157 nan 8.310 nan 0.000 0.461 189 V N 1.553 121.586 119.914 0.200 0.000 2.577 189 V HA 0.573 5.260 4.120 0.946 0.000 0.303 189 V C -1.416 174.733 176.094 0.093 0.000 1.042 189 V CA -0.558 61.800 62.300 0.097 0.000 0.872 189 V CB 1.851 33.714 31.823 0.066 0.000 0.998 189 V HN 0.954 nan 8.190 nan 0.000 0.423 190 D N 2.920 123.344 120.400 0.041 0.000 2.391 190 D HA 0.389 5.596 4.640 0.946 0.000 0.245 190 D C -0.492 175.823 176.300 0.025 0.000 1.069 190 D CA -0.239 53.804 54.000 0.072 0.000 0.831 190 D CB 2.697 43.585 40.800 0.148 0.000 1.204 190 D HN 0.272 nan 8.370 nan 0.000 0.503 191 V N 4.472 124.406 119.914 0.034 0.000 2.313 191 V HA 0.065 4.753 4.120 0.946 0.000 0.252 191 V C 1.831 177.963 176.094 0.063 0.000 1.112 191 V CA -0.110 62.211 62.300 0.036 0.000 0.984 191 V CB 0.215 32.055 31.823 0.029 0.000 1.157 191 V HN 0.487 nan 8.190 nan 0.000 0.493 192 L N 2.998 124.263 121.223 0.070 0.000 2.093 192 L HA 0.003 4.911 4.340 0.946 0.000 0.208 192 L C 0.786 177.751 176.870 0.157 0.000 1.085 192 L CA 1.463 56.355 54.840 0.086 0.000 0.755 192 L CB -0.025 42.077 42.059 0.073 0.000 0.904 192 L HN 0.642 nan 8.230 nan 0.000 0.435 193 W N 1.244 122.500 121.300 -0.074 0.000 2.728 193 W HA 0.323 5.550 4.660 0.946 0.000 0.324 193 W C -0.884 175.580 176.519 -0.092 0.000 1.012 193 W CA -1.836 55.448 57.345 -0.102 0.000 1.279 193 W CB 0.434 29.799 29.460 -0.158 0.000 1.289 193 W HN -0.213 nan 8.180 nan 0.000 0.418 194 N N 7.696 126.530 118.700 0.223 0.000 2.414 194 N HA 0.346 5.654 4.740 0.946 0.000 0.256 194 N C -1.596 173.873 175.510 -0.068 0.000 1.029 194 N CA -1.889 51.187 53.050 0.042 0.000 0.948 194 N CB 1.903 40.453 38.487 0.104 0.000 1.102 194 N HN 0.252 nan 8.380 nan 0.000 0.496 195 P HA 0.162 nan 4.420 nan 0.000 0.257 195 P C -0.859 176.070 177.300 -0.618 0.000 1.281 195 P CA 0.145 62.855 63.100 -0.650 0.000 0.826 195 P CB -0.166 30.886 31.700 -1.080 0.000 1.237 196 F N 1.298 121.244 119.950 -0.007 0.000 2.359 196 F HA 0.236 5.329 4.527 0.943 0.000 0.369 196 F C 1.692 177.504 175.800 0.019 0.000 1.084 196 F CA -1.115 56.887 58.000 0.003 0.000 1.096 196 F CB 0.849 39.839 39.000 -0.017 0.000 1.335 196 F HN -0.128 nan 8.300 nan 0.000 0.457 197 E N 0.240 120.546 120.200 0.177 0.000 2.265 197 E HA -0.199 4.718 4.350 0.946 0.000 0.196 197 E C 0.501 177.163 176.600 0.103 0.000 0.996 197 E CA 1.573 58.044 56.400 0.118 0.000 0.832 197 E CB -0.130 29.622 29.700 0.086 0.000 0.756 197 E HN 0.576 nan 8.360 nan 0.000 0.491 198 D N 1.008 121.479 120.400 0.118 0.000 2.368 198 D HA 0.027 5.234 4.640 0.946 0.000 0.218 198 D C 0.513 176.837 176.300 0.041 0.000 1.112 198 D CA -0.355 53.686 54.000 0.068 0.000 0.834 198 D CB -0.194 40.641 40.800 0.057 0.000 0.953 198 D HN 0.223 nan 8.370 nan 0.000 0.505 199 L N 1.077 122.335 121.223 0.059 0.000 2.319 199 L HA 0.331 5.239 4.340 0.946 0.000 0.280 199 L C -1.052 175.814 176.870 -0.006 0.000 1.099 199 L CA -0.478 54.362 54.840 -0.001 0.000 0.828 199 L CB 1.087 43.158 42.059 0.019 0.000 1.150 199 L HN -0.234 nan 8.230 nan 0.000 0.442 200 V N 6.399 126.292 119.914 -0.035 0.000 2.407 200 V HA 0.405 5.092 4.120 0.946 0.000 0.291 200 V C -2.047 174.016 176.094 -0.051 0.000 1.018 200 V CA -1.556 60.727 62.300 -0.028 0.000 0.842 200 V CB 1.400 33.210 31.823 -0.022 0.000 0.996 200 V HN 0.723 nan 8.190 nan 0.000 0.426 201 P HA 0.284 nan 4.420 nan 0.000 0.271 201 P C 0.407 177.672 177.300 -0.058 0.000 1.216 201 P CA -0.231 62.829 63.100 -0.066 0.000 0.776 201 P CB 0.904 32.574 31.700 -0.050 0.000 0.881 202 R N 1.460 121.916 120.500 -0.072 0.000 2.280 202 R HA 0.006 4.914 4.340 0.946 0.000 0.207 202 R C 1.013 177.289 176.300 -0.041 0.000 1.043 202 R CA 0.781 56.846 56.100 -0.058 0.000 1.006 202 R CB -0.127 30.130 30.300 -0.072 0.000 0.885 202 R HN 0.614 nan 8.270 nan 0.000 0.467 203 R N -1.301 119.176 120.500 -0.038 0.000 2.741 203 R HA 0.395 5.302 4.340 0.946 0.000 0.274 203 R C -1.603 174.684 176.300 -0.022 0.000 1.029 203 R CA -0.867 55.218 56.100 -0.025 0.000 0.880 203 R CB 0.903 31.190 30.300 -0.021 0.000 1.264 203 R HN -0.117 nan 8.270 nan 0.000 0.465 204 L N 0.108 121.324 121.223 -0.012 0.000 2.309 204 L HA 0.633 5.540 4.340 0.946 0.000 0.261 204 L C -2.306 174.564 176.870 -0.000 0.000 1.021 204 L CA -2.567 52.269 54.840 -0.007 0.000 0.823 204 L CB 2.499 44.556 42.059 -0.003 0.000 1.366 204 L HN 0.551 nan 8.230 nan 0.000 0.423 205 P HA 0.187 nan 4.420 nan 0.000 0.269 205 P C -0.597 176.710 177.300 0.012 0.000 1.209 205 P CA -0.034 63.075 63.100 0.014 0.000 0.776 205 P CB 0.250 31.966 31.700 0.027 0.000 0.876 206 D N 0.000 120.406 120.400 0.010 0.000 6.856 206 D HA 0.000 5.207 4.640 0.946 0.000 0.175 206 D CA 0.000 54.003 54.000 0.005 0.000 0.868 206 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 206 D HN 0.000 nan 8.370 nan 0.000 0.683