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 1hv7_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.112 176.094 0.030 0.000 1.182 16 V CA 0.000 62.313 62.300 0.022 0.000 1.235 16 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 17 V N 3.258 123.194 119.914 0.037 0.000 2.509 17 V HA 0.705 4.824 4.120 -0.002 0.000 0.284 17 V C 1.298 177.418 176.094 0.043 0.000 1.047 17 V CA 0.918 63.240 62.300 0.038 0.000 0.952 17 V CB 1.210 33.055 31.823 0.037 0.000 0.988 17 V HN 1.649 nan 8.190 nan 0.000 0.469 18 G N 3.532 112.358 108.800 0.044 0.000 2.221 18 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.265 18 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.265 18 G C 0.451 175.390 174.900 0.065 0.000 1.041 18 G CA 0.149 45.280 45.100 0.051 0.000 0.807 18 G HN 1.311 nan 8.290 nan 0.000 0.502 19 G N -1.182 107.653 108.800 0.058 0.000 2.537 19 G HA2 0.907 4.866 3.960 -0.002 0.000 0.297 19 G HA3 0.907 4.866 3.960 -0.002 0.000 0.297 19 G C 0.198 175.139 174.900 0.069 0.000 1.310 19 G CA 0.515 45.657 45.100 0.071 0.000 1.027 19 G HN 1.353 nan 8.290 nan 0.000 0.505 20 T N -2.662 111.939 114.554 0.079 0.000 2.906 20 T HA 0.541 4.890 4.350 -0.002 0.000 0.295 20 T C -0.512 174.223 174.700 0.057 0.000 1.075 20 T CA -0.740 61.402 62.100 0.069 0.000 1.005 20 T CB 2.264 71.182 68.868 0.084 0.000 1.136 20 T HN 0.575 nan 8.240 nan 0.000 0.498 21 E N 0.798 121.031 120.200 0.056 0.000 2.366 21 E HA 0.445 4.794 4.350 -0.002 0.000 0.266 21 E C 0.168 176.826 176.600 0.098 0.000 1.015 21 E CA -0.691 55.750 56.400 0.069 0.000 0.906 21 E CB 0.473 30.231 29.700 0.098 0.000 0.979 21 E HN 0.856 nan 8.360 nan 0.000 0.443 22 A N 5.057 127.954 122.820 0.128 0.000 2.407 22 A HA 0.091 4.410 4.320 -0.002 0.000 0.248 22 A C 0.111 177.777 177.584 0.136 0.000 1.082 22 A CA -0.482 51.651 52.037 0.159 0.000 0.785 22 A CB 0.583 19.741 19.000 0.263 0.000 1.020 22 A HN 0.711 nan 8.150 nan 0.000 0.489 23 Q N 0.620 120.408 119.800 -0.019 0.000 2.392 23 Q HA 0.024 4.363 4.340 -0.002 0.000 0.262 23 Q C 1.349 177.281 176.000 -0.114 0.000 1.003 23 Q CA 0.156 55.900 55.803 -0.099 0.000 0.888 23 Q CB 0.660 29.302 28.738 -0.160 0.000 1.260 23 Q HN 0.865 nan 8.270 nan 0.000 0.435 24 R N 1.238 121.601 120.500 -0.228 0.000 2.241 24 R HA -0.133 4.206 4.340 -0.002 0.000 0.224 24 R C 0.542 176.886 176.300 0.073 0.000 1.101 24 R CA 1.674 57.684 56.100 -0.151 0.000 0.995 24 R CB -0.131 29.984 30.300 -0.308 0.000 0.870 24 R HN 0.469 nan 8.270 nan 0.000 0.463 25 N N -0.242 118.422 118.700 -0.061 0.000 2.204 25 N HA 0.088 4.827 4.740 -0.002 0.000 0.219 25 N C 0.381 175.717 175.510 -0.289 0.000 1.151 25 N CA -0.175 52.780 53.050 -0.158 0.000 0.867 25 N CB 0.634 38.951 38.487 -0.283 0.000 1.043 25 N HN 0.002 nan 8.380 nan 0.000 0.516 26 S N -0.373 115.077 115.700 -0.418 0.000 2.387 26 S HA 0.044 4.513 4.470 -0.002 0.000 0.226 26 S C -0.308 173.649 174.600 -1.072 0.000 1.026 26 S CA 0.644 58.306 58.200 -0.896 0.000 0.972 26 S CB -0.180 62.235 63.200 -1.310 0.000 0.814 26 S HN 0.607 nan 8.310 nan 0.000 0.477 27 W N 1.857 123.039 121.300 -0.197 0.000 2.104 27 W HA 0.378 5.037 4.660 -0.002 0.000 0.291 27 W C -2.240 174.258 176.519 -0.037 0.000 0.936 27 W CA -1.597 55.625 57.345 -0.206 0.000 1.856 27 W CB 0.486 29.779 29.460 -0.279 0.000 2.036 27 W HN 0.061 nan 8.180 nan 0.000 0.393 28 P HA -0.149 nan 4.420 nan 0.000 0.234 28 P C 1.351 178.751 177.300 0.167 0.000 1.167 28 P CA 1.391 64.568 63.100 0.129 0.000 0.763 28 P CB 0.296 32.019 31.700 0.038 0.000 0.835 29 S N -1.863 113.962 115.700 0.209 0.000 2.548 29 S HA 0.005 4.474 4.470 -0.002 0.000 0.215 29 S C 1.078 175.808 174.600 0.216 0.000 0.976 29 S CA -0.325 57.994 58.200 0.198 0.000 0.908 29 S CB -0.665 62.657 63.200 0.203 0.000 0.781 29 S HN 0.072 nan 8.310 nan 0.000 0.519 30 Q N 1.907 121.865 119.800 0.262 0.000 2.313 30 Q HA 0.490 4.829 4.340 -0.002 0.000 0.266 30 Q C -0.424 175.748 176.000 0.288 0.000 0.989 30 Q CA -0.340 55.612 55.803 0.250 0.000 0.890 30 Q CB 0.399 29.265 28.738 0.213 0.000 1.200 30 Q HN 0.593 nan 8.270 nan 0.000 0.396 31 I N -0.105 120.638 120.570 0.289 0.000 2.957 31 I HA 0.668 4.837 4.170 -0.002 0.000 0.310 31 I C -0.745 175.603 176.117 0.384 0.000 1.063 31 I CA -0.857 60.611 61.300 0.280 0.000 1.033 31 I CB 2.285 40.372 38.000 0.145 0.000 1.230 31 I HN 0.469 nan 8.210 nan 0.000 0.447 32 S N 3.498 119.320 115.700 0.204 0.000 2.429 32 S HA 0.691 5.160 4.470 -0.002 0.000 0.302 32 S C -0.849 173.784 174.600 0.055 0.000 1.115 32 S CA -0.547 57.723 58.200 0.117 0.000 1.095 32 S CB 0.493 63.514 63.200 -0.299 0.000 0.987 32 S HN 0.741 nan 8.310 nan 0.000 0.474 33 L N 5.902 127.144 121.223 0.031 0.000 2.272 33 L HA 0.555 4.894 4.340 -0.002 0.000 0.289 33 L C -0.505 176.395 176.870 0.050 0.000 1.032 33 L CA 0.353 55.213 54.840 0.033 0.000 0.810 33 L CB 1.111 43.172 42.059 0.003 0.000 1.205 33 L HN 0.748 nan 8.230 nan 0.000 0.422 34 Q N 4.366 124.276 119.800 0.183 0.000 2.413 34 Q HA 0.477 4.816 4.340 -0.002 0.000 0.276 34 Q C -1.674 174.634 176.000 0.512 0.000 1.099 34 Q CA -0.796 55.156 55.803 0.248 0.000 0.814 34 Q CB 2.573 31.412 28.738 0.168 0.000 1.379 34 Q HN 0.667 nan 8.270 nan 0.000 0.436 35 Y N -2.093 118.411 120.300 0.340 0.000 2.562 35 Y HA 0.605 5.154 4.550 -0.002 0.000 0.343 35 Y C -0.617 175.277 175.900 -0.010 0.000 1.025 35 Y CA -1.418 56.754 58.100 0.120 0.000 1.082 35 Y CB 1.199 39.521 38.460 -0.230 0.000 1.264 35 Y HN 0.486 nan 8.280 nan 0.000 0.478 36 R N 1.987 122.314 120.500 -0.288 0.000 2.389 36 R HA 0.419 4.758 4.340 -0.002 0.000 0.295 36 R C -0.941 175.150 176.300 -0.348 0.000 1.075 36 R CA 0.046 55.649 56.100 -0.829 0.000 1.005 36 R CB 0.674 30.408 30.300 -0.944 0.000 0.987 36 R HN 0.851 nan 8.270 nan 0.000 0.452 37 S N 3.235 118.691 115.700 -0.407 0.000 2.775 37 S HA 0.488 4.957 4.470 -0.002 0.000 0.277 37 S C 0.178 174.653 174.600 -0.208 0.000 1.156 37 S CA 0.334 58.421 58.200 -0.188 0.000 1.081 37 S CB 0.924 64.024 63.200 -0.167 0.000 1.054 37 S HN 1.077 nan 8.310 nan 0.000 0.482 38 G N 4.079 112.783 108.800 -0.160 0.000 2.561 38 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.289 38 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.289 38 G C 0.714 175.501 174.900 -0.188 0.000 1.169 38 G CA 0.592 45.609 45.100 -0.139 0.000 0.980 38 G HN 1.933 nan 8.290 nan 0.000 0.550 39 S N 0.122 115.727 115.700 -0.157 0.000 2.583 39 S HA 0.619 5.088 4.470 -0.002 0.000 0.239 39 S C 0.572 175.063 174.600 -0.181 0.000 0.966 39 S CA 0.945 59.050 58.200 -0.158 0.000 0.973 39 S CB -0.084 63.060 63.200 -0.094 0.000 0.794 39 S HN 2.048 nan 8.310 nan 0.000 0.463 40 S N -0.544 115.003 115.700 -0.254 0.000 2.806 40 S HA 0.820 5.289 4.470 -0.002 0.000 0.306 40 S C -1.663 172.686 174.600 -0.418 0.000 1.167 40 S CA -1.093 56.980 58.200 -0.213 0.000 0.847 40 S CB 0.331 63.471 63.200 -0.099 0.000 1.216 40 S HN 0.465 nan 8.310 nan 0.000 0.532 41 W N 0.006 121.218 121.300 -0.147 0.000 2.736 41 W HA 0.761 5.422 4.660 0.000 0.000 0.335 41 W C -0.314 176.055 176.519 -0.251 0.000 1.059 41 W CA -0.539 56.691 57.345 -0.192 0.000 1.226 41 W CB 2.201 31.588 29.460 -0.122 0.000 1.416 41 W HN 0.971 nan 8.180 nan 0.000 0.505 42 A N 1.903 124.591 122.820 -0.221 0.000 2.330 42 A HA 0.452 4.771 4.320 -0.002 0.000 0.313 42 A C -1.333 176.144 177.584 -0.178 0.000 1.124 42 A CA -0.781 51.070 52.037 -0.310 0.000 0.774 42 A CB 0.403 18.976 19.000 -0.711 0.000 1.198 42 A HN 0.757 nan 8.150 nan 0.000 0.465 43 H N 1.355 120.372 119.070 -0.087 0.000 2.886 43 H HA 0.355 4.910 4.556 -0.002 0.000 0.329 43 H C 0.909 176.302 175.328 0.107 0.000 1.044 43 H CA 1.648 57.687 56.048 -0.015 0.000 1.456 43 H CB 1.137 30.845 29.762 -0.090 0.000 1.464 43 H HN 0.558 nan 8.280 nan 0.000 0.573 44 T N 2.878 117.223 114.554 -0.348 0.000 2.954 44 T HA 0.260 4.609 4.350 -0.002 0.000 0.252 44 T C -0.357 174.232 174.700 -0.185 0.000 0.983 44 T CA 0.519 62.599 62.100 -0.032 0.000 0.941 44 T CB 0.118 69.210 68.868 0.374 0.000 1.141 44 T HN 0.624 nan 8.240 nan 0.000 0.500 45 c N -0.493 117.839 118.600 -0.446 0.000 3.295 45 c HA 0.747 5.316 4.570 -0.002 0.000 0.341 45 c C 0.627 174.718 174.090 0.002 0.000 1.418 45 c CA -0.947 55.306 56.329 -0.126 0.000 1.240 45 c CB 1.127 43.611 42.510 -0.043 0.000 1.562 45 c HN 0.532 nan 8.230 nan 0.000 0.457 46 G N -0.396 108.499 108.800 0.158 0.000 2.531 46 G HA2 0.797 4.756 3.960 -0.002 0.000 0.313 46 G HA3 0.797 4.756 3.960 -0.002 0.000 0.313 46 G C -0.341 174.632 174.900 0.121 0.000 1.238 46 G CA 0.210 45.456 45.100 0.243 0.000 0.994 46 G HN 1.478 nan 8.290 nan 0.000 0.493 47 G N -2.151 106.729 108.800 0.134 0.000 2.576 47 G HA2 0.534 4.493 3.960 -0.002 0.000 0.290 47 G HA3 0.534 4.493 3.960 -0.002 0.000 0.290 47 G C -1.392 173.567 174.900 0.098 0.000 1.442 47 G CA -0.390 44.759 45.100 0.081 0.000 0.792 47 G HN 0.669 nan 8.290 nan 0.000 0.491 48 T N 0.819 115.420 114.554 0.079 0.000 2.841 48 T HA 0.443 4.792 4.350 -0.002 0.000 0.285 48 T C -0.494 174.268 174.700 0.103 0.000 0.991 48 T CA -0.357 61.798 62.100 0.092 0.000 0.966 48 T CB 1.582 70.486 68.868 0.059 0.000 0.962 48 T HN 0.549 nan 8.240 nan 0.000 0.438 49 L N 5.556 126.849 121.223 0.116 0.000 2.418 49 L HA 0.386 4.725 4.340 -0.002 0.000 0.274 49 L C 0.870 177.807 176.870 0.112 0.000 1.135 49 L CA 0.332 55.240 54.840 0.113 0.000 0.870 49 L CB -0.048 42.075 42.059 0.106 0.000 1.154 49 L HN 0.783 nan 8.230 nan 0.000 0.462 50 I N 0.711 121.356 120.570 0.124 0.000 4.139 50 I HA 0.412 4.581 4.170 -0.002 0.000 0.320 50 I C 0.424 176.604 176.117 0.105 0.000 1.290 50 I CA -0.195 61.166 61.300 0.100 0.000 1.253 50 I CB 0.048 38.091 38.000 0.071 0.000 1.122 50 I HN 0.387 nan 8.210 nan 0.000 0.421 51 R N 1.160 121.758 120.500 0.163 0.000 2.836 51 R HA 0.393 4.732 4.340 -0.002 0.000 0.269 51 R C 0.139 176.527 176.300 0.148 0.000 1.010 51 R CA -0.616 55.587 56.100 0.172 0.000 0.930 51 R CB 1.027 31.503 30.300 0.294 0.000 1.218 51 R HN 0.078 nan 8.270 nan 0.000 0.473 52 Q N 0.813 120.678 119.800 0.108 0.000 2.297 52 Q HA -0.146 4.193 4.340 -0.002 0.000 0.208 52 Q C 0.596 176.621 176.000 0.041 0.000 0.981 52 Q CA 1.626 57.468 55.803 0.066 0.000 0.876 52 Q CB 0.112 28.878 28.738 0.046 0.000 0.921 52 Q HN 0.436 nan 8.270 nan 0.000 0.446 53 N N -1.836 116.894 118.700 0.051 0.000 2.238 53 N HA 0.034 4.773 4.740 -0.002 0.000 0.235 53 N C -1.280 174.082 175.510 -0.247 0.000 1.209 53 N CA -0.146 52.843 53.050 -0.103 0.000 0.879 53 N CB 0.059 38.441 38.487 -0.175 0.000 1.136 53 N HN 0.055 nan 8.380 nan 0.000 0.517 54 W N 0.190 121.486 121.300 -0.006 0.000 2.883 54 W HA 0.646 5.305 4.660 -0.002 0.000 0.335 54 W C -0.900 175.617 176.519 -0.003 0.000 1.083 54 W CA -0.741 56.596 57.345 -0.013 0.000 1.233 54 W CB 2.032 31.476 29.460 -0.027 0.000 1.412 54 W HN -0.327 nan 8.180 nan 0.000 0.490 55 V N 4.416 124.486 119.914 0.260 0.000 2.604 55 V HA 0.452 4.571 4.120 -0.002 0.000 0.305 55 V C -0.300 175.892 176.094 0.163 0.000 1.043 55 V CA -1.171 61.226 62.300 0.161 0.000 0.888 55 V CB 1.871 33.745 31.823 0.084 0.000 0.995 55 V HN 0.602 nan 8.190 nan 0.000 0.429 56 M N 4.206 123.876 119.600 0.117 0.000 2.180 56 M HA 0.631 5.110 4.480 -0.002 0.000 0.350 56 M C -0.379 175.948 176.300 0.045 0.000 1.125 56 M CA 0.418 55.774 55.300 0.092 0.000 1.031 56 M CB 1.429 34.075 32.600 0.076 0.000 1.623 56 M HN 0.838 nan 8.290 nan 0.000 0.451 57 T N 2.724 117.286 114.554 0.013 0.000 2.654 57 T HA 0.814 5.163 4.350 -0.002 0.000 0.289 57 T C -1.485 173.152 174.700 -0.105 0.000 1.062 57 T CA -0.444 61.632 62.100 -0.040 0.000 1.041 57 T CB 1.419 70.252 68.868 -0.058 0.000 1.417 57 T HN 0.813 nan 8.240 nan 0.000 0.510 58 A N 0.490 123.224 122.820 -0.144 0.000 2.310 58 A HA 0.725 5.044 4.320 -0.002 0.000 0.299 58 A C 1.497 178.880 177.584 -0.335 0.000 1.147 58 A CA 0.235 52.126 52.037 -0.243 0.000 0.818 58 A CB 0.296 19.178 19.000 -0.197 0.000 1.096 58 A HN 1.184 nan 8.150 nan 0.000 0.495 59 A N 0.590 123.054 122.820 -0.593 0.000 1.940 59 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 59 A C 1.858 179.065 177.584 -0.628 0.000 1.176 59 A CA 2.003 53.566 52.037 -0.790 0.000 0.631 59 A CB -0.825 17.229 19.000 -1.576 0.000 0.814 59 A HN 0.983 nan 8.150 nan 0.000 0.446 60 H N -0.798 117.840 119.070 -0.719 0.000 2.543 60 H HA -0.067 4.488 4.556 -0.002 0.000 0.286 60 H C 1.676 176.973 175.328 -0.052 0.000 1.037 60 H CA 1.082 57.046 56.048 -0.140 0.000 1.250 60 H CB -0.306 29.457 29.762 0.002 0.000 1.373 60 H HN 0.502 nan 8.280 nan 0.000 0.580 61 c N -0.129 118.473 118.600 0.003 0.000 2.533 61 c HA 0.054 4.623 4.570 -0.002 0.000 0.272 61 c C 2.196 176.249 174.090 -0.061 0.000 1.371 61 c CA 0.760 57.082 56.329 -0.011 0.000 1.758 61 c CB -0.333 42.115 42.510 -0.104 0.000 1.972 61 c HN 0.543 nan 8.230 nan 0.000 0.522 62 V N -1.403 118.433 119.914 -0.129 0.000 3.252 62 V HA 0.247 4.366 4.120 -0.002 0.000 0.320 62 V C 0.167 176.302 176.094 0.069 0.000 1.459 62 V CA 0.313 62.494 62.300 -0.198 0.000 1.095 62 V CB -0.481 31.073 31.823 -0.447 0.000 0.997 62 V HN 0.444 nan 8.190 nan 0.000 0.469 63 D N 0.922 121.397 120.400 0.125 0.000 2.881 63 D HA 0.212 4.851 4.640 -0.002 0.000 0.240 63 D C 0.422 176.828 176.300 0.177 0.000 1.249 63 D CA 0.002 54.112 54.000 0.184 0.000 0.839 63 D CB -0.110 40.872 40.800 0.304 0.000 1.042 63 D HN 0.579 nan 8.370 nan 0.000 0.475 64 R N -0.316 120.310 120.500 0.209 0.000 2.837 64 R HA 0.339 4.678 4.340 -0.002 0.000 0.271 64 R C -0.327 176.049 176.300 0.126 0.000 0.993 64 R CA -0.870 55.319 56.100 0.148 0.000 0.931 64 R CB 1.413 31.792 30.300 0.132 0.000 1.206 64 R HN -0.068 nan 8.270 nan 0.000 0.474 65 E N 2.629 122.848 120.200 0.032 0.000 2.110 65 E HA 0.188 4.537 4.350 -0.002 0.000 0.300 65 E C -0.396 176.154 176.600 -0.084 0.000 1.278 65 E CA 0.095 56.497 56.400 0.003 0.000 1.365 65 E CB -0.109 29.589 29.700 -0.003 0.000 1.283 65 E HN 0.321 nan 8.360 nan 0.000 0.490 66 L N -0.341 120.783 121.223 -0.165 0.000 2.283 66 L HA 0.465 4.804 4.340 -0.002 0.000 0.259 66 L C 0.373 176.972 176.870 -0.452 0.000 1.027 66 L CA -0.962 53.638 54.840 -0.400 0.000 0.828 66 L CB 1.980 43.576 42.059 -0.771 0.000 1.380 66 L HN -0.121 nan 8.230 nan 0.000 0.425 67 T N 0.994 115.324 114.554 -0.374 0.000 2.767 67 T HA 0.588 4.936 4.350 -0.002 0.000 0.288 67 T C -0.786 173.833 174.700 -0.135 0.000 0.963 67 T CA -0.070 61.940 62.100 -0.149 0.000 1.019 67 T CB 0.215 69.048 68.868 -0.057 0.000 0.923 67 T HN 0.100 nan 8.240 nan 0.000 0.468 68 F N 2.447 122.565 119.950 0.280 0.000 2.556 68 F HA 0.726 5.252 4.527 -0.001 0.000 0.327 68 F C 0.655 176.599 175.800 0.240 0.000 1.059 68 F CA -1.228 56.961 58.000 0.316 0.000 0.953 68 F CB 1.688 40.792 39.000 0.174 0.000 1.227 68 F HN 0.446 nan 8.300 nan 0.000 0.478 69 R N -0.100 120.591 120.500 0.318 0.000 2.799 69 R HA 0.915 5.254 4.340 -0.002 0.000 0.270 69 R C -2.435 173.857 176.300 -0.013 0.000 1.010 69 R CA -0.923 55.154 56.100 -0.037 0.000 0.916 69 R CB 1.791 31.732 30.300 -0.599 0.000 1.228 69 R HN 0.443 nan 8.270 nan 0.000 0.469 70 V N 1.649 121.525 119.914 -0.062 0.000 2.628 70 V HA 0.488 4.607 4.120 -0.002 0.000 0.306 70 V C -0.786 175.247 176.094 -0.101 0.000 1.045 70 V CA -0.750 61.523 62.300 -0.045 0.000 0.905 70 V CB 2.146 33.956 31.823 -0.021 0.000 0.997 70 V HN 0.584 nan 8.190 nan 0.000 0.436 71 V N 5.313 125.161 119.914 -0.110 0.000 2.409 71 V HA 0.565 4.684 4.120 -0.002 0.000 0.291 71 V C -0.124 175.886 176.094 -0.139 0.000 1.020 71 V CA -0.627 61.538 62.300 -0.224 0.000 0.848 71 V CB 1.700 33.341 31.823 -0.303 0.000 0.990 71 V HN 0.732 nan 8.190 nan 0.000 0.430 72 V N 1.577 121.401 119.914 -0.150 0.000 2.850 72 V HA 0.997 5.116 4.120 -0.002 0.000 0.315 72 V C 0.984 177.046 176.094 -0.054 0.000 1.064 72 V CA 0.092 62.372 62.300 -0.033 0.000 0.979 72 V CB 1.153 32.974 31.823 -0.002 0.000 1.039 72 V HN 1.593 nan 8.190 nan 0.000 0.452 73 G N 1.233 110.068 108.800 0.058 0.000 2.198 73 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 73 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 73 G C -0.066 174.845 174.900 0.017 0.000 1.025 73 G CA 0.661 45.794 45.100 0.056 0.000 0.769 73 G HN 1.429 nan 8.290 nan 0.000 0.507 74 E N -0.831 119.430 120.200 0.101 0.000 2.174 74 E HA 0.647 4.996 4.350 -0.002 0.000 0.282 74 E C 0.765 177.627 176.600 0.436 0.000 0.992 74 E CA -0.736 55.738 56.400 0.123 0.000 0.803 74 E CB 0.779 30.453 29.700 -0.043 0.000 1.090 74 E HN 0.401 nan 8.360 nan 0.000 0.396 75 H N 3.150 122.375 119.070 0.259 0.000 2.408 75 H HA 0.348 4.903 4.556 -0.001 0.000 0.271 75 H C -0.425 175.167 175.328 0.439 0.000 0.957 75 H CA 0.167 56.421 56.048 0.343 0.000 1.170 75 H CB 0.603 30.459 29.762 0.156 0.000 1.458 75 H HN 0.383 nan 8.280 nan 0.000 0.491 76 N N 0.937 119.746 118.700 0.181 0.000 2.443 76 N HA 0.107 4.846 4.740 -0.002 0.000 0.269 76 N C 0.424 175.920 175.510 -0.022 0.000 0.985 76 N CA -0.146 52.956 53.050 0.087 0.000 0.921 76 N CB 1.315 39.864 38.487 0.105 0.000 1.195 76 N HN 0.348 nan 8.380 nan 0.000 0.492 77 L N 2.299 123.429 121.223 -0.155 0.000 2.275 77 L HA -0.001 4.338 4.340 -0.002 0.000 0.215 77 L C 1.127 177.937 176.870 -0.100 0.000 1.119 77 L CA 0.779 55.461 54.840 -0.263 0.000 0.790 77 L CB -0.043 41.783 42.059 -0.387 0.000 0.919 77 L HN 0.510 nan 8.230 nan 0.000 0.443 78 N N -0.957 117.718 118.700 -0.042 0.000 2.205 78 N HA 0.126 4.865 4.740 -0.002 0.000 0.201 78 N C -0.064 175.453 175.510 0.011 0.000 1.128 78 N CA 0.137 53.181 53.050 -0.010 0.000 0.867 78 N CB 1.051 39.537 38.487 -0.001 0.000 0.996 78 N HN 0.431 nan 8.380 nan 0.000 0.503 79 Q N 0.488 120.301 119.800 0.023 0.000 2.421 79 Q HA 0.251 4.590 4.340 -0.002 0.000 0.280 79 Q C -1.188 174.838 176.000 0.043 0.000 1.085 79 Q CA -0.855 54.969 55.803 0.034 0.000 0.807 79 Q CB 2.066 30.830 28.738 0.044 0.000 1.405 79 Q HN -0.058 nan 8.270 nan 0.000 0.419 80 N N 1.249 119.972 118.700 0.039 0.000 2.431 80 N HA -0.022 4.717 4.740 -0.002 0.000 0.265 80 N C -0.255 175.271 175.510 0.028 0.000 1.184 80 N CA 0.574 53.651 53.050 0.044 0.000 0.943 80 N CB 0.638 39.145 38.487 0.035 0.000 1.080 80 N HN 0.501 nan 8.380 nan 0.000 0.477 81 D N 2.928 123.338 120.400 0.016 0.000 2.305 81 D HA 0.084 4.723 4.640 -0.002 0.000 0.206 81 D C 0.949 177.202 176.300 -0.078 0.000 0.974 81 D CA 1.013 55.002 54.000 -0.020 0.000 0.871 81 D CB -0.019 40.769 40.800 -0.020 0.000 0.947 81 D HN 0.822 nan 8.370 nan 0.000 0.516 82 G N 1.060 109.825 108.800 -0.059 0.000 2.136 82 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.242 82 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.242 82 G C 0.929 175.751 174.900 -0.130 0.000 0.989 82 G CA 1.126 46.185 45.100 -0.068 0.000 0.682 82 G HN 0.425 nan 8.290 nan 0.000 0.522 83 T N -2.972 111.471 114.554 -0.185 0.000 3.087 83 T HA 0.449 4.798 4.350 -0.002 0.000 0.283 83 T C 0.362 174.960 174.700 -0.169 0.000 0.956 83 T CA 0.510 62.458 62.100 -0.253 0.000 0.894 83 T CB 0.862 69.363 68.868 -0.612 0.000 1.160 83 T HN 0.326 nan 8.240 nan 0.000 0.532 84 E N 1.955 122.051 120.200 -0.173 0.000 2.390 84 E HA 0.496 4.845 4.350 -0.002 0.000 0.261 84 E C -0.339 176.075 176.600 -0.310 0.000 1.076 84 E CA -0.004 56.210 56.400 -0.310 0.000 0.905 84 E CB 0.535 29.906 29.700 -0.550 0.000 0.984 84 E HN 0.435 nan 8.360 nan 0.000 0.427 85 Q N 1.518 121.085 119.800 -0.389 0.000 2.292 85 Q HA 0.339 4.678 4.340 -0.002 0.000 0.270 85 Q C -1.389 174.388 176.000 -0.371 0.000 1.024 85 Q CA -0.581 55.077 55.803 -0.240 0.000 0.768 85 Q CB 1.424 30.101 28.738 -0.102 0.000 1.250 85 Q HN 0.502 nan 8.270 nan 0.000 0.447 86 Y N 0.921 121.159 120.300 -0.103 0.000 2.335 86 Y HA 0.560 5.109 4.550 -0.001 0.000 0.339 86 Y C -0.156 175.653 175.900 -0.152 0.000 0.987 86 Y CA -0.849 57.149 58.100 -0.169 0.000 1.140 86 Y CB 1.539 39.865 38.460 -0.224 0.000 1.173 86 Y HN 0.339 nan 8.280 nan 0.000 0.486 87 V N 3.128 123.014 119.914 -0.047 0.000 2.760 87 V HA 0.828 4.947 4.120 -0.002 0.000 0.309 87 V C -0.020 176.033 176.094 -0.068 0.000 1.077 87 V CA -0.560 61.710 62.300 -0.050 0.000 0.910 87 V CB 1.783 33.577 31.823 -0.048 0.000 1.008 87 V HN 0.885 nan 8.190 nan 0.000 0.424 88 G N 4.046 112.821 108.800 -0.041 0.000 2.572 88 G HA2 0.491 4.450 3.960 -0.002 0.000 0.261 88 G HA3 0.491 4.450 3.960 -0.002 0.000 0.261 88 G C -0.609 174.295 174.900 0.006 0.000 1.197 88 G CA -0.379 44.719 45.100 -0.003 0.000 0.870 88 G HN 0.893 nan 8.290 nan 0.000 0.548 89 V N 1.088 121.039 119.914 0.061 0.000 2.383 89 V HA 0.163 4.282 4.120 -0.002 0.000 0.275 89 V C 1.132 177.243 176.094 0.029 0.000 1.036 89 V CA -0.137 62.187 62.300 0.039 0.000 0.889 89 V CB 1.205 33.096 31.823 0.115 0.000 0.985 89 V HN 1.005 nan 8.190 nan 0.000 0.459 90 Q N 4.432 124.205 119.800 -0.046 0.000 2.259 90 Q HA 0.155 4.494 4.340 -0.002 0.000 0.201 90 Q C 0.765 176.742 176.000 -0.039 0.000 0.938 90 Q CA 0.877 56.652 55.803 -0.047 0.000 0.872 90 Q CB 0.503 29.181 28.738 -0.099 0.000 0.971 90 Q HN 0.665 nan 8.270 nan 0.000 0.494 91 K N 0.293 120.645 120.400 -0.080 0.000 2.523 91 K HA 0.454 4.773 4.320 -0.002 0.000 0.257 91 K C -1.727 174.867 176.600 -0.009 0.000 0.932 91 K CA -0.537 55.728 56.287 -0.037 0.000 0.812 91 K CB 1.648 34.111 32.500 -0.061 0.000 1.326 91 K HN 0.083 nan 8.250 nan 0.000 0.433 92 I N 3.719 124.321 120.570 0.054 0.000 2.436 92 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 92 I C -0.865 175.324 176.117 0.120 0.000 1.010 92 I CA -1.193 60.154 61.300 0.078 0.000 1.098 92 I CB 2.075 40.112 38.000 0.062 0.000 1.266 92 I HN 0.221 nan 8.210 nan 0.000 0.434 93 V N 7.227 127.244 119.914 0.172 0.000 2.326 93 V HA 0.312 4.431 4.120 -0.002 0.000 0.281 93 V C 0.126 176.381 176.094 0.268 0.000 1.015 93 V CA -0.637 61.781 62.300 0.195 0.000 0.823 93 V CB 1.646 33.567 31.823 0.164 0.000 1.009 93 V HN 0.400 nan 8.190 nan 0.000 0.436 94 V N 3.819 123.862 119.914 0.215 0.000 2.644 94 V HA 0.283 4.402 4.120 -0.002 0.000 0.295 94 V C 0.630 176.863 176.094 0.232 0.000 1.053 94 V CA -0.703 61.705 62.300 0.179 0.000 0.987 94 V CB 1.335 33.230 31.823 0.119 0.000 1.006 94 V HN 0.821 nan 8.190 nan 0.000 0.472 95 H N 7.266 126.303 119.070 -0.055 0.000 3.094 95 H HA 0.022 4.577 4.556 -0.002 0.000 0.320 95 H C -1.496 173.785 175.328 -0.079 0.000 1.000 95 H CA -0.956 54.915 56.048 -0.296 0.000 1.413 95 H CB 1.565 30.952 29.762 -0.624 0.000 1.405 95 H HN 0.400 nan 8.280 nan 0.000 0.586 96 P HA -0.141 nan 4.420 nan 0.000 0.225 96 P C 0.260 177.610 177.300 0.084 0.000 1.148 96 P CA 1.097 64.117 63.100 -0.134 0.000 0.779 96 P CB 0.124 31.662 31.700 -0.270 0.000 0.780 97 Y N -2.461 117.918 120.300 0.132 0.000 2.458 97 Y HA 0.170 4.719 4.550 -0.002 0.000 0.256 97 Y C 1.321 177.148 175.900 -0.121 0.000 1.159 97 Y CA -1.925 56.033 58.100 -0.237 0.000 1.261 97 Y CB -1.102 36.780 38.460 -0.962 0.000 1.119 97 Y HN 0.066 nan 8.280 nan 0.000 0.524 98 W N 3.117 124.460 121.300 0.073 0.000 2.193 98 W HA 0.139 4.798 4.660 -0.002 0.000 0.338 98 W C -0.544 176.004 176.519 0.049 0.000 1.310 98 W CA 0.284 57.681 57.345 0.086 0.000 1.243 98 W CB 0.699 30.194 29.460 0.059 0.000 1.165 98 W HN 0.066 nan 8.180 nan 0.000 0.566 99 N N 3.615 121.726 118.700 -0.981 0.000 2.504 99 N HA 0.122 4.861 4.740 -0.002 0.000 0.280 99 N C 0.481 175.105 175.510 -1.477 0.000 1.052 99 N CA -0.273 52.236 53.050 -0.902 0.000 0.887 99 N CB 1.485 39.707 38.487 -0.442 0.000 1.323 99 N HN 0.366 nan 8.380 nan 0.000 0.509 100 T N 0.936 114.799 114.554 -1.151 0.000 2.721 100 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 100 T C 0.245 174.621 174.700 -0.540 0.000 1.038 100 T CA 1.421 63.078 62.100 -0.739 0.000 1.145 100 T CB -0.044 68.667 68.868 -0.261 0.000 0.858 100 T HN 0.541 nan 8.240 nan 0.000 0.459 101 D N 0.762 120.917 120.400 -0.409 0.000 2.336 101 D HA 0.090 4.729 4.640 -0.002 0.000 0.228 101 D C 0.201 176.354 176.300 -0.245 0.000 1.120 101 D CA 0.264 54.115 54.000 -0.249 0.000 0.839 101 D CB 0.253 40.956 40.800 -0.162 0.000 0.932 101 D HN 0.290 nan 8.370 nan 0.000 0.509 102 D N 0.766 120.946 120.400 -0.367 0.000 2.945 102 D HA -0.014 4.625 4.640 -0.002 0.000 0.340 102 D C 1.126 177.263 176.300 -0.271 0.000 1.240 102 D CA -0.379 53.461 54.000 -0.267 0.000 0.749 102 D CB 0.392 41.058 40.800 -0.223 0.000 1.217 102 D HN -0.225 nan 8.370 nan 0.000 0.514 103 V N 1.315 121.120 119.914 -0.181 0.000 2.469 103 V HA -0.183 3.936 4.120 -0.002 0.000 0.251 103 V C 2.104 178.180 176.094 -0.029 0.000 1.064 103 V CA 2.508 64.851 62.300 0.071 0.000 1.066 103 V CB -0.277 31.711 31.823 0.274 0.000 0.667 103 V HN 0.461 nan 8.190 nan 0.000 0.461 104 A N -0.543 122.147 122.820 -0.218 0.000 2.125 104 A HA 0.071 4.390 4.320 -0.002 0.000 0.219 104 A C 2.308 179.864 177.584 -0.046 0.000 1.156 104 A CA 1.643 53.551 52.037 -0.215 0.000 0.671 104 A CB -0.637 18.225 19.000 -0.230 0.000 0.794 104 A HN 0.818 nan 8.150 nan 0.000 0.459 105 A N -1.441 121.370 122.820 -0.016 0.000 2.016 105 A HA 0.435 4.754 4.320 -0.002 0.000 0.217 105 A C 1.646 179.221 177.584 -0.016 0.000 1.162 105 A CA 1.621 53.673 52.037 0.026 0.000 0.662 105 A CB -0.758 18.290 19.000 0.080 0.000 0.812 105 A HN 2.035 nan 8.150 nan 0.000 0.450 106 G N -2.617 106.212 108.800 0.048 0.000 2.472 106 G HA2 0.010 3.969 3.960 -0.002 0.000 0.205 106 G HA3 0.010 3.969 3.960 -0.002 0.000 0.205 106 G C 0.145 175.104 174.900 0.098 0.000 1.270 106 G CA -0.020 45.051 45.100 -0.048 0.000 0.974 106 G HN 1.085 nan 8.290 nan 0.000 0.542 107 Y N -1.320 119.028 120.300 0.080 0.000 4.409 107 Y HA -0.155 4.394 4.550 -0.002 0.000 0.228 107 Y C 0.829 176.634 175.900 -0.158 0.000 1.108 107 Y CA 0.946 58.956 58.100 -0.150 0.000 1.955 107 Y CB -1.801 36.613 38.460 -0.076 0.000 1.615 107 Y HN 0.719 nan 8.280 nan 0.000 0.665 108 D N 1.664 121.992 120.400 -0.121 0.000 2.551 108 D HA 0.463 5.102 4.640 -0.002 0.000 0.223 108 D C -0.031 175.961 176.300 -0.513 0.000 1.144 108 D CA 0.394 54.118 54.000 -0.460 0.000 1.025 108 D CB -0.350 40.313 40.800 -0.228 0.000 1.085 108 D HN 0.480 nan 8.370 nan 0.000 0.506 109 I N 0.645 120.875 120.570 -0.566 0.000 2.841 109 I HA 0.662 4.831 4.170 -0.002 0.000 0.298 109 I C -1.908 174.034 176.117 -0.291 0.000 1.304 109 I CA -0.605 60.422 61.300 -0.455 0.000 1.019 109 I CB 1.802 39.410 38.000 -0.653 0.000 1.282 109 I HN 0.222 nan 8.210 nan 0.000 0.432 110 A N 6.815 129.604 122.820 -0.052 0.000 2.594 110 A HA 0.804 5.123 4.320 -0.002 0.000 0.295 110 A C -2.168 175.553 177.584 0.229 0.000 1.071 110 A CA -0.538 51.588 52.037 0.149 0.000 0.685 110 A CB 1.720 20.706 19.000 -0.022 0.000 1.285 110 A HN 0.599 nan 8.150 nan 0.000 0.405 111 L N 1.225 122.624 121.223 0.294 0.000 2.346 111 L HA 0.647 4.986 4.340 -0.002 0.000 0.274 111 L C -1.014 176.047 176.870 0.319 0.000 1.007 111 L CA -0.584 54.425 54.840 0.283 0.000 0.818 111 L CB 1.781 43.949 42.059 0.182 0.000 1.284 111 L HN 0.607 nan 8.230 nan 0.000 0.424 112 L N 3.037 124.427 121.223 0.278 0.000 2.325 112 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 112 L C -0.225 176.557 176.870 -0.145 0.000 1.004 112 L CA -0.534 54.350 54.840 0.072 0.000 0.823 112 L CB 1.857 43.914 42.059 -0.005 0.000 1.236 112 L HN 0.576 nan 8.230 nan 0.000 0.415 113 R N 3.593 123.772 120.500 -0.535 0.000 2.254 113 R HA 0.567 4.906 4.340 -0.002 0.000 0.318 113 R C -0.801 175.197 176.300 -0.503 0.000 1.031 113 R CA -0.518 54.929 56.100 -1.088 0.000 0.905 113 R CB 0.800 30.273 30.300 -1.379 0.000 1.050 113 R HN 0.609 nan 8.270 nan 0.000 0.456 114 L N 3.530 124.502 121.223 -0.419 0.000 2.418 114 L HA 0.282 4.621 4.340 -0.002 0.000 0.265 114 L C 1.450 178.210 176.870 -0.184 0.000 1.143 114 L CA -0.367 54.344 54.840 -0.216 0.000 0.809 114 L CB 1.316 43.284 42.059 -0.151 0.000 1.124 114 L HN 0.827 nan 8.230 nan 0.000 0.456 115 A N 1.773 124.529 122.820 -0.108 0.000 2.067 115 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 115 A C 0.692 178.235 177.584 -0.068 0.000 1.158 115 A CA 1.151 53.142 52.037 -0.077 0.000 0.661 115 A CB -0.076 18.902 19.000 -0.038 0.000 0.801 115 A HN 0.805 nan 8.150 nan 0.000 0.452 116 Q N -1.742 118.018 119.800 -0.068 0.000 2.456 116 Q HA 0.544 4.883 4.340 -0.002 0.000 0.284 116 Q C -0.990 174.977 176.000 -0.053 0.000 1.061 116 Q CA -0.396 55.377 55.803 -0.050 0.000 0.799 116 Q CB 2.039 30.760 28.738 -0.029 0.000 1.445 116 Q HN 0.128 nan 8.270 nan 0.000 0.411 117 S N 0.723 116.402 115.700 -0.035 0.000 2.489 117 S HA 0.436 4.905 4.470 -0.002 0.000 0.277 117 S C -0.085 174.509 174.600 -0.010 0.000 1.230 117 S CA -0.751 57.436 58.200 -0.022 0.000 1.053 117 S CB 0.448 63.645 63.200 -0.006 0.000 0.955 117 S HN 0.439 nan 8.310 nan 0.000 0.488 118 V N 2.329 122.240 119.914 -0.005 0.000 3.003 118 V HA 0.513 4.632 4.120 -0.002 0.000 0.305 118 V C 0.368 176.470 176.094 0.012 0.000 1.078 118 V CA -0.532 61.769 62.300 0.001 0.000 1.083 118 V CB 0.581 32.405 31.823 0.002 0.000 1.039 118 V HN 0.681 nan 8.190 nan 0.000 0.481 119 T N 4.870 119.433 114.554 0.014 0.000 2.806 119 T HA 0.553 4.902 4.350 -0.002 0.000 0.290 119 T C -0.048 174.670 174.700 0.029 0.000 0.966 119 T CA -0.236 61.877 62.100 0.020 0.000 1.060 119 T CB 0.580 69.459 68.868 0.019 0.000 0.927 119 T HN 0.587 nan 8.240 nan 0.000 0.485 120 L N 4.558 125.798 121.223 0.028 0.000 2.350 120 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 120 L C 0.487 177.372 176.870 0.025 0.000 1.099 120 L CA -0.637 54.221 54.840 0.030 0.000 0.808 120 L CB 0.488 42.562 42.059 0.025 0.000 1.149 120 L HN 0.810 nan 8.230 nan 0.000 0.442 121 N N -1.345 117.368 118.700 0.022 0.000 3.449 121 N HA 0.071 4.810 4.740 -0.002 0.000 0.312 121 N C 0.148 175.613 175.510 -0.075 0.000 1.557 121 N CA -0.209 52.839 53.050 -0.003 0.000 0.864 121 N CB 0.352 38.871 38.487 0.054 0.000 1.799 121 N HN 0.323 nan 8.380 nan 0.000 0.554 122 S N -2.064 113.506 115.700 -0.216 0.000 2.507 122 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 122 S C 0.368 174.680 174.600 -0.480 0.000 0.988 122 S CA 0.669 58.630 58.200 -0.399 0.000 0.944 122 S CB -0.756 62.117 63.200 -0.545 0.000 0.762 122 S HN 0.542 nan 8.310 nan 0.000 0.526 123 Y N 0.643 120.936 120.300 -0.013 0.000 2.449 123 Y HA 0.524 5.073 4.550 -0.002 0.000 0.254 123 Y C 0.217 176.133 175.900 0.026 0.000 1.140 123 Y CA -0.589 57.513 58.100 0.003 0.000 1.272 123 Y CB 0.688 39.151 38.460 0.004 0.000 1.114 123 Y HN 0.114 nan 8.280 nan 0.000 0.525 124 V N 1.830 121.819 119.914 0.124 0.000 2.509 124 V HA 0.399 4.518 4.120 -0.002 0.000 0.289 124 V C -0.749 175.383 176.094 0.062 0.000 1.026 124 V CA -0.760 61.600 62.300 0.100 0.000 0.872 124 V CB 1.373 33.250 31.823 0.089 0.000 1.017 124 V HN -0.019 nan 8.190 nan 0.000 0.436 125 Q N 3.161 123.002 119.800 0.069 0.000 2.495 125 Q HA 0.632 4.971 4.340 -0.002 0.000 0.287 125 Q C -0.997 175.051 176.000 0.079 0.000 1.078 125 Q CA -0.787 55.051 55.803 0.057 0.000 0.793 125 Q CB 3.337 32.098 28.738 0.039 0.000 1.459 125 Q HN 0.592 nan 8.270 nan 0.000 0.422 126 L N 0.693 121.959 121.223 0.071 0.000 2.371 126 L HA 0.451 4.790 4.340 -0.002 0.000 0.272 126 L C 0.972 177.900 176.870 0.096 0.000 1.124 126 L CA -0.529 54.361 54.840 0.082 0.000 0.816 126 L CB 0.504 42.603 42.059 0.068 0.000 1.129 126 L HN 0.636 nan 8.230 nan 0.000 0.448 127 G N 2.271 111.137 108.800 0.110 0.000 2.403 127 G HA2 0.412 4.371 3.960 -0.002 0.000 0.259 127 G HA3 0.412 4.371 3.960 -0.002 0.000 0.259 127 G C -0.349 174.610 174.900 0.099 0.000 1.244 127 G CA -0.379 44.799 45.100 0.131 0.000 0.849 127 G HN 0.328 nan 8.290 nan 0.000 0.532 128 V N 3.464 123.445 119.914 0.112 0.000 2.465 128 V HA 0.288 4.407 4.120 -0.002 0.000 0.279 128 V C 0.517 176.641 176.094 0.051 0.000 1.045 128 V CA -0.362 61.984 62.300 0.077 0.000 0.938 128 V CB 1.040 32.914 31.823 0.086 0.000 0.986 128 V HN 0.485 nan 8.190 nan 0.000 0.467 129 L N 6.572 127.799 121.223 0.008 0.000 2.343 129 L HA 0.536 4.875 4.340 -0.002 0.000 0.275 129 L C -2.114 174.701 176.870 -0.091 0.000 1.056 129 L CA -1.842 52.970 54.840 -0.048 0.000 0.804 129 L CB 1.385 43.426 42.059 -0.031 0.000 1.203 129 L HN 0.428 nan 8.230 nan 0.000 0.440 130 P HA 0.206 nan 4.420 nan 0.000 0.272 130 P C -0.702 176.536 177.300 -0.103 0.000 1.240 130 P CA -0.499 62.469 63.100 -0.221 0.000 0.791 130 P CB 0.479 31.887 31.700 -0.486 0.000 0.978 131 R N 0.369 120.838 120.500 -0.053 0.000 2.694 131 R HA 0.413 4.752 4.340 -0.002 0.000 0.268 131 R C 0.345 176.627 176.300 -0.029 0.000 1.061 131 R CA -0.428 55.655 56.100 -0.028 0.000 1.133 131 R CB 0.128 30.422 30.300 -0.010 0.000 1.020 131 R HN 0.548 nan 8.270 nan 0.000 0.475 132 A N 1.146 123.954 122.820 -0.020 0.000 2.565 132 A HA 0.320 4.639 4.320 -0.002 0.000 0.237 132 A C 1.352 178.924 177.584 -0.019 0.000 1.053 132 A CA 0.806 52.833 52.037 -0.018 0.000 0.755 132 A CB -0.418 18.575 19.000 -0.012 0.000 0.980 132 A HN 0.937 nan 8.150 nan 0.000 0.506 133 G N 1.849 110.634 108.800 -0.025 0.000 2.205 133 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.261 133 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.261 133 G C 0.523 175.418 174.900 -0.009 0.000 0.980 133 G CA 0.584 45.668 45.100 -0.026 0.000 0.632 133 G HN 1.288 nan 8.290 nan 0.000 0.533 134 T N 2.493 117.050 114.554 0.005 0.000 2.867 134 T HA 0.461 4.810 4.350 -0.002 0.000 0.297 134 T C 0.424 175.164 174.700 0.067 0.000 0.989 134 T CA 0.442 62.566 62.100 0.041 0.000 1.159 134 T CB 0.994 69.905 68.868 0.072 0.000 0.928 134 T HN 0.267 nan 8.240 nan 0.000 0.538 135 I N 3.985 124.585 120.570 0.051 0.000 2.509 135 I HA 0.382 4.551 4.170 -0.002 0.000 0.293 135 I C 0.131 176.260 176.117 0.020 0.000 1.020 135 I CA -0.874 60.448 61.300 0.037 0.000 1.088 135 I CB 1.618 39.624 38.000 0.009 0.000 1.267 135 I HN 0.491 nan 8.210 nan 0.000 0.430 136 L N 4.195 125.412 121.223 -0.011 0.000 2.375 136 L HA 0.563 4.902 4.340 -0.002 0.000 0.271 136 L C 0.900 177.740 176.870 -0.050 0.000 1.107 136 L CA -0.557 54.243 54.840 -0.068 0.000 0.806 136 L CB 1.114 43.077 42.059 -0.160 0.000 1.146 136 L HN 0.705 nan 8.230 nan 0.000 0.447 137 A N 2.143 124.933 122.820 -0.050 0.000 2.425 137 A HA 0.083 4.402 4.320 -0.002 0.000 0.242 137 A C 0.137 177.693 177.584 -0.047 0.000 1.077 137 A CA -0.265 51.750 52.037 -0.037 0.000 0.781 137 A CB -0.066 18.915 19.000 -0.032 0.000 1.020 137 A HN 0.799 nan 8.150 nan 0.000 0.494 138 N N 0.559 119.237 118.700 -0.037 0.000 2.353 138 N HA -0.049 4.690 4.740 -0.002 0.000 0.248 138 N C 0.516 175.999 175.510 -0.045 0.000 1.240 138 N CA 1.459 54.483 53.050 -0.044 0.000 0.862 138 N CB -0.053 38.410 38.487 -0.040 0.000 1.086 138 N HN 0.761 nan 8.380 nan 0.000 0.453 139 N N 0.204 118.872 118.700 -0.054 0.000 2.747 139 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 139 N C -1.361 174.113 175.510 -0.059 0.000 1.107 139 N CA 0.909 53.930 53.050 -0.049 0.000 0.707 139 N CB -1.238 37.239 38.487 -0.016 0.000 1.054 139 N HN 0.435 nan 8.380 nan 0.000 0.555 140 S N 0.950 116.594 115.700 -0.093 0.000 2.565 140 S HA 0.338 4.807 4.470 -0.002 0.000 0.276 140 S C -2.256 172.261 174.600 -0.138 0.000 1.326 140 S CA -0.707 57.431 58.200 -0.103 0.000 1.045 140 S CB 1.089 64.206 63.200 -0.138 0.000 0.918 140 S HN 0.190 nan 8.310 nan 0.000 0.505 141 P HA 0.347 nan 4.420 nan 0.000 0.276 141 P C -1.015 176.236 177.300 -0.082 0.000 1.253 141 P CA -0.226 62.846 63.100 -0.047 0.000 0.766 141 P CB -0.009 31.812 31.700 0.202 0.000 0.845 142 c N 3.567 121.982 118.600 -0.308 0.000 3.173 142 c HA 0.535 5.104 4.570 -0.002 0.000 0.310 142 c C -0.925 172.970 174.090 -0.324 0.000 1.306 142 c CA -0.494 55.748 56.329 -0.145 0.000 1.426 142 c CB 1.387 43.745 42.510 -0.253 0.000 1.800 142 c HN 0.492 nan 8.230 nan 0.000 0.470 143 Y N 0.991 121.282 120.300 -0.016 0.000 2.376 143 Y HA 0.662 5.211 4.550 -0.002 0.000 0.340 143 Y C 0.116 175.891 175.900 -0.209 0.000 0.965 143 Y CA -0.504 57.536 58.100 -0.099 0.000 1.078 143 Y CB 1.347 39.704 38.460 -0.172 0.000 1.193 143 Y HN 0.663 nan 8.280 nan 0.000 0.452 144 I N 3.658 124.218 120.570 -0.017 0.000 2.428 144 I HA 0.526 4.695 4.170 -0.002 0.000 0.296 144 I C -0.428 175.624 176.117 -0.109 0.000 0.985 144 I CA -0.127 61.147 61.300 -0.043 0.000 1.260 144 I CB 0.955 39.013 38.000 0.095 0.000 1.389 144 I HN 0.774 nan 8.210 nan 0.000 0.484 145 T N 2.795 117.240 114.554 -0.182 0.000 2.907 145 T HA 0.941 5.290 4.350 -0.002 0.000 0.292 145 T C -0.338 174.242 174.700 -0.201 0.000 1.043 145 T CA -0.527 61.413 62.100 -0.267 0.000 1.003 145 T CB 1.857 70.452 68.868 -0.455 0.000 1.084 145 T HN 1.079 nan 8.240 nan 0.000 0.483 146 G N -0.150 108.468 108.800 -0.303 0.000 2.316 146 G HA2 0.351 4.310 3.960 -0.002 0.000 0.296 146 G HA3 0.351 4.310 3.960 -0.002 0.000 0.296 146 G C -1.151 173.556 174.900 -0.321 0.000 1.399 146 G CA -0.876 44.072 45.100 -0.252 0.000 0.833 146 G HN 0.683 nan 8.290 nan 0.000 0.565 147 W N 1.102 122.358 121.300 -0.074 0.000 3.102 147 W HA 0.372 5.031 4.660 -0.001 0.000 0.401 147 W C 1.203 177.654 176.519 -0.113 0.000 1.070 147 W CA -0.141 57.088 57.345 -0.192 0.000 1.921 147 W CB 0.847 30.005 29.460 -0.503 0.000 1.118 147 W HN 0.841 nan 8.180 nan 0.000 0.647 148 G N 1.139 110.040 108.800 0.168 0.000 2.716 148 G HA2 0.227 4.186 3.960 -0.002 0.000 0.251 148 G HA3 0.227 4.186 3.960 -0.002 0.000 0.251 148 G C 0.212 175.175 174.900 0.104 0.000 1.224 148 G CA -0.632 44.563 45.100 0.158 0.000 0.891 148 G HN -0.027 nan 8.290 nan 0.000 0.561 149 L N -0.152 121.129 121.223 0.096 0.000 2.573 149 L HA -0.004 4.335 4.340 -0.002 0.000 0.290 149 L C 2.059 178.962 176.870 0.056 0.000 1.247 149 L CA 0.563 55.448 54.840 0.074 0.000 0.876 149 L CB 0.264 42.363 42.059 0.067 0.000 1.123 149 L HN 0.796 nan 8.230 nan 0.000 0.505 150 T N -0.547 114.037 114.554 0.050 0.000 3.100 150 T HA 0.163 4.512 4.350 -0.002 0.000 0.253 150 T C 0.744 175.466 174.700 0.038 0.000 1.118 150 T CA 0.074 62.198 62.100 0.040 0.000 1.058 150 T CB 0.171 69.061 68.868 0.037 0.000 0.953 150 T HN 0.601 nan 8.240 nan 0.000 0.515 151 R N 0.062 120.586 120.500 0.039 0.000 2.739 151 R HA 0.432 4.771 4.340 -0.002 0.000 0.271 151 R C -1.071 175.251 176.300 0.037 0.000 1.010 151 R CA -0.772 55.349 56.100 0.035 0.000 0.897 151 R CB 1.301 31.620 30.300 0.031 0.000 1.236 151 R HN 0.010 nan 8.270 nan 0.000 0.466 152 T N 2.912 117.486 114.554 0.034 0.000 2.905 152 T HA -0.032 4.317 4.350 -0.002 0.000 0.299 152 T C 0.595 175.316 174.700 0.035 0.000 1.024 152 T CA 0.551 62.672 62.100 0.035 0.000 1.151 152 T CB -0.095 68.791 68.868 0.029 0.000 0.987 152 T HN 0.598 nan 8.240 nan 0.000 0.535 153 N N 0.917 119.641 118.700 0.040 0.000 2.693 153 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 153 N C 0.620 176.153 175.510 0.039 0.000 1.119 153 N CA 1.096 54.169 53.050 0.039 0.000 0.717 153 N CB -1.174 37.333 38.487 0.033 0.000 1.071 153 N HN 0.819 nan 8.380 nan 0.000 0.555 154 G N -0.264 108.562 108.800 0.042 0.000 2.882 154 G HA2 0.497 4.456 3.960 -0.002 0.000 0.164 154 G HA3 0.497 4.456 3.960 -0.002 0.000 0.164 154 G C 0.051 174.981 174.900 0.049 0.000 1.429 154 G CA 0.077 45.202 45.100 0.042 0.000 1.059 154 G HN 0.353 nan 8.290 nan 0.000 0.581 155 Q N -1.152 118.678 119.800 0.050 0.000 2.433 155 Q HA 0.632 4.971 4.340 -0.002 0.000 0.279 155 Q C -0.876 175.163 176.000 0.065 0.000 1.105 155 Q CA -0.901 54.936 55.803 0.057 0.000 0.815 155 Q CB 1.861 30.628 28.738 0.048 0.000 1.403 155 Q HN 0.355 nan 8.270 nan 0.000 0.435 156 L N 1.411 122.680 121.223 0.076 0.000 2.483 156 L HA 0.342 4.681 4.340 -0.002 0.000 0.275 156 L C 0.429 177.344 176.870 0.075 0.000 1.220 156 L CA -0.245 54.647 54.840 0.086 0.000 0.833 156 L CB 0.394 42.504 42.059 0.086 0.000 1.102 156 L HN 0.862 nan 8.230 nan 0.000 0.490 157 A N 2.147 125.024 122.820 0.094 0.000 2.351 157 A HA 0.205 4.524 4.320 -0.002 0.000 0.257 157 A C 0.724 178.393 177.584 0.141 0.000 1.087 157 A CA -0.240 51.855 52.037 0.096 0.000 0.798 157 A CB 0.655 19.698 19.000 0.071 0.000 1.033 157 A HN 0.897 nan 8.150 nan 0.000 0.488 158 Q N -0.090 119.774 119.800 0.106 0.000 2.134 158 Q HA 0.003 4.342 4.340 -0.002 0.000 0.195 158 Q C 0.589 176.694 176.000 0.176 0.000 0.958 158 Q CA 1.433 57.295 55.803 0.099 0.000 0.840 158 Q CB -0.176 28.594 28.738 0.054 0.000 0.918 158 Q HN 0.934 nan 8.270 nan 0.000 0.467 159 T N -0.841 113.763 114.554 0.084 0.000 2.907 159 T HA 0.426 4.775 4.350 -0.002 0.000 0.284 159 T C -0.089 174.452 174.700 -0.264 0.000 1.004 159 T CA -0.890 61.146 62.100 -0.108 0.000 1.063 159 T CB 1.410 70.184 68.868 -0.156 0.000 0.992 159 T HN 0.008 nan 8.240 nan 0.000 0.483 160 L N 2.647 123.503 121.223 -0.612 0.000 2.540 160 L HA 0.199 4.538 4.340 -0.002 0.000 0.276 160 L C 0.075 176.686 176.870 -0.431 0.000 1.212 160 L CA 0.781 55.052 54.840 -0.947 0.000 0.893 160 L CB -0.081 41.522 42.059 -0.760 0.000 1.138 160 L HN 0.636 nan 8.230 nan 0.000 0.491 161 Q N 4.550 124.112 119.800 -0.397 0.000 2.297 161 Q HA 0.466 4.805 4.340 -0.002 0.000 0.268 161 Q C -1.098 174.822 176.000 -0.132 0.000 1.045 161 Q CA -0.606 55.099 55.803 -0.163 0.000 0.861 161 Q CB 2.062 30.738 28.738 -0.103 0.000 1.344 161 Q HN 0.761 nan 8.270 nan 0.000 0.452 162 Q N -0.840 118.951 119.800 -0.015 0.000 2.389 162 Q HA 0.882 5.221 4.340 -0.002 0.000 0.277 162 Q C -1.712 174.390 176.000 0.170 0.000 1.082 162 Q CA -1.127 54.698 55.803 0.036 0.000 0.810 162 Q CB 2.298 31.088 28.738 0.088 0.000 1.374 162 Q HN 0.538 nan 8.270 nan 0.000 0.422 163 A N 1.728 124.686 122.820 0.230 0.000 2.455 163 A HA 0.487 4.806 4.320 -0.002 0.000 0.300 163 A C -2.110 175.578 177.584 0.174 0.000 1.040 163 A CA -0.658 51.514 52.037 0.226 0.000 0.697 163 A CB 1.302 20.369 19.000 0.111 0.000 1.265 163 A HN 0.720 nan 8.150 nan 0.000 0.407 164 Y N 2.777 123.026 120.300 -0.085 0.000 2.480 164 Y HA 0.554 5.103 4.550 -0.002 0.000 0.341 164 Y C -0.709 175.062 175.900 -0.215 0.000 1.031 164 Y CA -0.192 57.625 58.100 -0.472 0.000 1.295 164 Y CB 0.375 38.594 38.460 -0.401 0.000 1.162 164 Y HN 0.484 nan 8.280 nan 0.000 0.523 165 L N 10.044 130.893 121.223 -0.623 0.000 2.442 165 L HA 0.390 4.729 4.340 -0.002 0.000 0.261 165 L C -2.576 173.978 176.870 -0.527 0.000 1.000 165 L CA -2.088 52.515 54.840 -0.396 0.000 0.882 165 L CB 1.518 43.484 42.059 -0.156 0.000 1.207 165 L HN 0.527 nan 8.230 nan 0.000 0.443 166 P HA 0.114 nan 4.420 nan 0.000 0.272 166 P C 0.084 177.257 177.300 -0.212 0.000 1.223 166 P CA -0.206 62.651 63.100 -0.406 0.000 0.784 166 P CB 0.662 32.211 31.700 -0.252 0.000 0.923 167 T N -1.093 113.352 114.554 -0.182 0.000 2.856 167 T HA 0.293 4.642 4.350 -0.002 0.000 0.306 167 T C -0.037 174.621 174.700 -0.069 0.000 1.062 167 T CA -0.425 61.603 62.100 -0.119 0.000 1.083 167 T CB 0.072 68.865 68.868 -0.126 0.000 0.984 167 T HN 0.089 nan 8.240 nan 0.000 0.542 168 V N 3.448 123.338 119.914 -0.040 0.000 2.376 168 V HA 0.297 4.416 4.120 -0.002 0.000 0.287 168 V C -0.006 176.055 176.094 -0.056 0.000 1.015 168 V CA -1.146 61.119 62.300 -0.057 0.000 0.834 168 V CB 0.910 32.712 31.823 -0.035 0.000 1.001 168 V HN 1.157 nan 8.190 nan 0.000 0.428 169 D N 2.815 123.176 120.400 -0.065 0.000 2.364 169 D HA -0.120 4.519 4.640 -0.002 0.000 0.236 169 D C 1.080 177.382 176.300 0.002 0.000 1.221 169 D CA -0.024 53.965 54.000 -0.018 0.000 0.891 169 D CB 0.655 41.447 40.800 -0.013 0.000 1.190 169 D HN 0.486 nan 8.370 nan 0.000 0.449 170 Y N 1.308 121.579 120.300 -0.047 0.000 2.151 170 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 170 Y C 2.443 178.322 175.900 -0.036 0.000 1.166 170 Y CA 2.713 60.794 58.100 -0.032 0.000 1.163 170 Y CB -0.707 37.740 38.460 -0.021 0.000 0.974 170 Y HN 0.503 nan 8.280 nan 0.000 0.511 171 A N 0.326 123.068 122.820 -0.131 0.000 1.908 171 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 171 A C 2.323 179.757 177.584 -0.250 0.000 1.181 171 A CA 2.204 54.118 52.037 -0.205 0.000 0.627 171 A CB -1.076 17.887 19.000 -0.060 0.000 0.818 171 A HN 0.596 nan 8.150 nan 0.000 0.445 172 I N -1.557 118.863 120.570 -0.250 0.000 2.333 172 I HA -0.192 3.977 4.170 -0.002 0.000 0.246 172 I C 2.590 178.413 176.117 -0.490 0.000 1.106 172 I CA 0.788 61.860 61.300 -0.380 0.000 1.411 172 I CB -0.411 37.315 38.000 -0.458 0.000 1.082 172 I HN 0.491 nan 8.210 nan 0.000 0.420 173 c N 1.063 119.457 118.600 -0.344 0.000 2.422 173 c HA -0.119 4.450 4.570 -0.002 0.000 0.279 173 c C 3.005 177.099 174.090 0.006 0.000 1.305 173 c CA 1.634 57.888 56.329 -0.124 0.000 1.757 173 c CB -1.030 41.486 42.510 0.011 0.000 1.962 173 c HN 0.626 nan 8.230 nan 0.000 0.499 174 S N 0.360 115.931 115.700 -0.214 0.000 2.605 174 S HA 0.127 4.596 4.470 -0.002 0.000 0.217 174 S C 0.550 175.101 174.600 -0.082 0.000 0.958 174 S CA 0.396 58.490 58.200 -0.176 0.000 0.919 174 S CB -0.559 62.310 63.200 -0.551 0.000 0.780 174 S HN 0.760 nan 8.310 nan 0.000 0.507 175 S N 1.686 117.359 115.700 -0.045 0.000 2.614 175 S HA 0.324 4.793 4.470 -0.002 0.000 0.265 175 S C 1.411 176.073 174.600 0.103 0.000 1.303 175 S CA -0.070 58.141 58.200 0.020 0.000 1.000 175 S CB 1.099 64.311 63.200 0.019 0.000 0.935 175 S HN 0.478 nan 8.310 nan 0.000 0.551 176 S N 1.235 116.978 115.700 0.072 0.000 2.383 176 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 176 S C 1.892 176.517 174.600 0.043 0.000 1.030 176 S CA 1.336 59.570 58.200 0.056 0.000 1.002 176 S CB -1.375 61.843 63.200 0.030 0.000 0.829 176 S HN 1.185 nan 8.310 nan 0.000 0.467 177 S N -0.460 115.277 115.700 0.061 0.000 2.527 177 S HA 0.177 4.646 4.470 -0.002 0.000 0.222 177 S C 0.959 175.458 174.600 -0.170 0.000 0.985 177 S CA -0.306 57.864 58.200 -0.051 0.000 0.921 177 S CB -0.475 62.681 63.200 -0.074 0.000 0.772 177 S HN 0.587 nan 8.310 nan 0.000 0.529 178 Y N -0.366 119.897 120.300 -0.062 0.000 3.115 178 Y HA 0.408 4.957 4.550 -0.002 0.000 0.252 178 Y C 1.367 177.195 175.900 -0.120 0.000 0.907 178 Y CA -0.148 57.903 58.100 -0.082 0.000 1.261 178 Y CB -0.470 38.007 38.460 0.028 0.000 1.128 178 Y HN 0.186 nan 8.280 nan 0.000 0.541 179 W N 0.337 121.760 121.300 0.205 0.000 3.220 179 W HA 0.370 5.029 4.660 -0.002 0.000 0.328 179 W C 1.139 177.714 176.519 0.094 0.000 1.205 179 W CA 0.694 58.121 57.345 0.137 0.000 1.773 179 W CB -0.056 29.503 29.460 0.165 0.000 1.086 179 W HN 0.657 nan 8.180 nan 0.000 0.622 180 G N 1.297 110.251 108.800 0.256 0.000 2.582 180 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.288 180 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.288 180 G C 1.092 176.084 174.900 0.154 0.000 1.247 180 G CA 1.001 46.194 45.100 0.155 0.000 0.972 180 G HN 0.449 nan 8.290 nan 0.000 0.557 181 S N -1.065 114.712 115.700 0.127 0.000 2.607 181 S HA 0.121 4.590 4.470 -0.002 0.000 0.224 181 S C 1.982 176.669 174.600 0.146 0.000 0.969 181 S CA 1.715 59.988 58.200 0.122 0.000 0.927 181 S CB -0.110 63.144 63.200 0.090 0.000 0.772 181 S HN 0.928 nan 8.310 nan 0.000 0.533 182 T N 1.955 116.627 114.554 0.197 0.000 2.833 182 T HA 0.049 4.398 4.350 -0.002 0.000 0.269 182 T C 0.717 175.518 174.700 0.168 0.000 1.054 182 T CA 0.787 62.997 62.100 0.183 0.000 1.135 182 T CB -0.236 68.839 68.868 0.346 0.000 0.869 182 T HN 0.291 nan 8.240 nan 0.000 0.466 183 V N 2.735 122.770 119.914 0.202 0.000 2.546 183 V HA 0.282 4.401 4.120 -0.002 0.000 0.284 183 V C 0.168 176.404 176.094 0.236 0.000 1.050 183 V CA -0.490 61.906 62.300 0.161 0.000 0.981 183 V CB 1.324 33.207 31.823 0.101 0.000 0.990 183 V HN 0.176 nan 8.190 nan 0.000 0.474 184 K N 3.006 123.517 120.400 0.184 0.000 2.258 184 K HA 0.352 4.671 4.320 -0.002 0.000 0.236 184 K C 0.708 177.321 176.600 0.023 0.000 1.008 184 K CA -0.917 55.453 56.287 0.137 0.000 0.869 184 K CB 0.823 33.328 32.500 0.009 0.000 1.171 184 K HN 0.451 nan 8.250 nan 0.000 0.447 185 N N 0.351 118.883 118.700 -0.280 0.000 2.550 185 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 185 N C 0.682 176.050 175.510 -0.236 0.000 1.110 185 N CA 0.865 53.597 53.050 -0.529 0.000 0.912 185 N CB 0.116 38.191 38.487 -0.687 0.000 0.968 185 N HN 0.501 nan 8.380 nan 0.000 0.448 186 S N -1.313 114.296 115.700 -0.152 0.000 2.671 186 S HA 0.248 4.717 4.470 -0.002 0.000 0.220 186 S C 0.419 175.017 174.600 -0.003 0.000 0.951 186 S CA -0.326 57.816 58.200 -0.097 0.000 0.932 186 S CB -0.240 62.871 63.200 -0.148 0.000 0.777 186 S HN 0.136 nan 8.310 nan 0.000 0.508 187 M N 0.852 120.448 119.600 -0.007 0.000 2.716 187 M HA 0.565 5.044 4.480 -0.002 0.000 0.307 187 M C -1.291 175.031 176.300 0.035 0.000 1.223 187 M CA -0.822 54.488 55.300 0.017 0.000 0.871 187 M CB 2.483 35.075 32.600 -0.013 0.000 1.739 187 M HN -0.126 nan 8.290 nan 0.000 0.475 188 V N 0.745 120.692 119.914 0.055 0.000 2.495 188 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 188 V C -0.901 175.266 176.094 0.122 0.000 1.031 188 V CA -0.715 61.621 62.300 0.061 0.000 0.871 188 V CB 1.810 33.635 31.823 0.003 0.000 0.988 188 V HN 0.954 nan 8.190 nan 0.000 0.432 189 c N 3.823 122.472 118.600 0.082 0.000 2.376 189 c HA 0.968 5.537 4.570 -0.002 0.000 0.335 189 c C 0.408 174.567 174.090 0.116 0.000 1.229 189 c CA -0.514 55.884 56.329 0.115 0.000 1.867 189 c CB 0.687 43.254 42.510 0.095 0.000 2.319 189 c HN 1.051 nan 8.230 nan 0.000 0.515 190 A N 2.251 125.196 122.820 0.208 0.000 2.517 190 A HA 0.874 5.193 4.320 -0.002 0.000 0.297 190 A C 0.021 177.683 177.584 0.129 0.000 1.050 190 A CA 0.511 52.605 52.037 0.096 0.000 0.694 190 A CB 0.817 19.783 19.000 -0.057 0.000 1.277 190 A HN 2.432 nan 8.150 nan 0.000 0.400 191 G N 1.108 109.935 108.800 0.045 0.000 2.662 191 G HA2 0.441 4.400 3.960 -0.002 0.000 0.236 191 G HA3 0.441 4.400 3.960 -0.002 0.000 0.236 191 G C 1.419 176.380 174.900 0.101 0.000 1.212 191 G CA 1.467 46.597 45.100 0.051 0.000 0.968 191 G HN 2.874 nan 8.290 nan 0.000 0.576 192 G N -0.206 108.656 108.800 0.105 0.000 2.136 192 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.242 192 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.242 192 G C 0.812 175.742 174.900 0.050 0.000 0.989 192 G CA 1.471 46.630 45.100 0.098 0.000 0.682 192 G HN 2.234 nan 8.290 nan 0.000 0.522 193 D N -0.057 120.371 120.400 0.047 0.000 2.349 193 D HA 0.319 4.958 4.640 -0.002 0.000 0.224 193 D C 1.919 178.228 176.300 0.015 0.000 1.029 193 D CA 0.972 54.992 54.000 0.034 0.000 0.879 193 D CB -0.636 40.191 40.800 0.045 0.000 0.906 193 D HN 1.609 nan 8.370 nan 0.000 0.528 194 G N -0.765 108.041 108.800 0.010 0.000 2.176 194 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.253 194 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.253 194 G C 0.911 175.819 174.900 0.012 0.000 0.979 194 G CA 0.454 45.554 45.100 -0.001 0.000 0.641 194 G HN 0.398 nan 8.290 nan 0.000 0.530 195 V N -0.306 119.623 119.914 0.025 0.000 3.137 195 V HA 0.365 4.484 4.120 -0.002 0.000 0.236 195 V C 1.338 177.455 176.094 0.039 0.000 1.260 195 V CA 1.149 63.468 62.300 0.031 0.000 1.244 195 V CB 0.279 32.123 31.823 0.036 0.000 1.016 195 V HN 0.307 nan 8.190 nan 0.000 0.477 196 R N 0.855 121.383 120.500 0.046 0.000 2.532 196 R HA 0.708 5.047 4.340 -0.002 0.000 0.295 196 R C -0.511 175.820 176.300 0.051 0.000 0.968 196 R CA 0.400 56.532 56.100 0.053 0.000 0.916 196 R CB 1.894 32.232 30.300 0.063 0.000 1.124 196 R HN 0.541 nan 8.270 nan 0.000 0.463 197 S N -0.117 115.613 115.700 0.051 0.000 2.645 197 S HA 0.422 4.891 4.470 -0.002 0.000 0.268 197 S C -0.531 174.093 174.600 0.041 0.000 1.110 197 S CA -0.907 57.324 58.200 0.051 0.000 0.823 197 S CB 0.759 63.986 63.200 0.046 0.000 1.091 197 S HN 0.683 nan 8.310 nan 0.000 0.466 198 G N -0.654 108.157 108.800 0.018 0.000 2.562 198 G HA2 0.627 4.586 3.960 -0.002 0.000 0.275 198 G HA3 0.627 4.586 3.960 -0.002 0.000 0.275 198 G C -0.311 174.590 174.900 0.001 0.000 1.196 198 G CA -0.260 44.837 45.100 -0.004 0.000 0.908 198 G HN 1.232 nan 8.290 nan 0.000 0.524 199 c N -1.215 117.393 118.600 0.015 0.000 3.332 199 c HA 0.528 5.097 4.570 -0.002 0.000 0.329 199 c C -0.579 173.538 174.090 0.045 0.000 1.434 199 c CA -0.724 55.624 56.329 0.033 0.000 1.314 199 c CB 1.173 43.709 42.510 0.044 0.000 1.664 199 c HN 0.826 nan 8.230 nan 0.000 0.457 200 Q N 0.834 120.667 119.800 0.054 0.000 2.304 200 Q HA 0.395 4.734 4.340 -0.002 0.000 0.315 200 Q C 1.049 177.118 176.000 0.114 0.000 1.075 200 Q CA 2.237 58.079 55.803 0.066 0.000 0.988 200 Q CB 0.134 28.912 28.738 0.066 0.000 1.146 200 Q HN 1.489 nan 8.270 nan 0.000 0.383 201 G N 2.388 111.269 108.800 0.133 0.000 2.232 201 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.226 201 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.226 201 G C 0.520 175.603 174.900 0.304 0.000 0.996 201 G CA 0.168 45.421 45.100 0.255 0.000 0.626 201 G HN 0.629 nan 8.290 nan 0.000 0.509 202 D N 0.890 121.389 120.400 0.165 0.000 2.327 202 D HA 0.198 4.837 4.640 -0.002 0.000 0.205 202 D C 1.457 177.798 176.300 0.068 0.000 0.989 202 D CA 0.731 54.809 54.000 0.129 0.000 0.873 202 D CB 0.051 40.885 40.800 0.056 0.000 0.955 202 D HN 0.344 nan 8.370 nan 0.000 0.515 203 S N -0.525 115.185 115.700 0.017 0.000 2.561 203 S HA 0.245 4.714 4.470 -0.002 0.000 0.294 203 S C 1.565 176.156 174.600 -0.015 0.000 1.294 203 S CA 0.998 59.174 58.200 -0.041 0.000 1.055 203 S CB 0.772 63.925 63.200 -0.078 0.000 0.819 203 S HN 0.496 nan 8.310 nan 0.000 0.503 204 G N 2.065 110.841 108.800 -0.040 0.000 2.284 204 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.247 204 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.247 204 G C 0.463 175.368 174.900 0.009 0.000 1.012 204 G CA 0.126 45.207 45.100 -0.032 0.000 0.618 204 G HN 1.139 nan 8.290 nan 0.000 0.521 205 G N 1.023 109.847 108.800 0.040 0.000 2.621 205 G HA2 0.633 4.592 3.960 -0.002 0.000 0.271 205 G HA3 0.633 4.592 3.960 -0.002 0.000 0.271 205 G C -1.966 172.931 174.900 -0.006 0.000 1.236 205 G CA -0.227 44.898 45.100 0.042 0.000 0.958 205 G HN 0.418 nan 8.290 nan 0.000 0.512 206 P HA 0.311 nan 4.420 nan 0.000 0.282 206 P C -1.167 175.898 177.300 -0.392 0.000 1.259 206 P CA -0.528 62.391 63.100 -0.303 0.000 0.826 206 P CB 2.017 33.359 31.700 -0.596 0.000 1.064 207 L N 3.585 124.547 121.223 -0.435 0.000 2.316 207 L HA 0.379 4.718 4.340 -0.002 0.000 0.280 207 L C -0.411 176.225 176.870 -0.389 0.000 1.006 207 L CA -0.432 54.091 54.840 -0.527 0.000 0.836 207 L CB 0.223 41.682 42.059 -0.999 0.000 1.221 207 L HN 0.350 nan 8.230 nan 0.000 0.418 208 H N 4.435 123.411 119.070 -0.157 0.000 2.552 208 H HA 0.396 4.951 4.556 -0.002 0.000 0.311 208 H C -0.813 174.660 175.328 0.241 0.000 1.071 208 H CA -0.513 55.574 56.048 0.066 0.000 1.307 208 H CB 1.171 30.892 29.762 -0.067 0.000 1.416 208 H HN 0.583 nan 8.280 nan 0.000 0.464 209 c N 4.188 123.012 118.600 0.373 0.000 2.455 209 c HA 0.224 4.793 4.570 -0.002 0.000 0.320 209 c C 0.324 174.456 174.090 0.070 0.000 1.226 209 c CA -0.909 55.505 56.329 0.142 0.000 1.569 209 c CB 1.202 43.548 42.510 -0.274 0.000 2.200 209 c HN 0.636 nan 8.230 nan 0.000 0.491 210 L N 4.398 125.526 121.223 -0.158 0.000 2.278 210 L HA 0.688 5.027 4.340 -0.002 0.000 0.287 210 L C -0.577 176.165 176.870 -0.214 0.000 1.072 210 L CA 0.609 55.175 54.840 -0.456 0.000 0.819 210 L CB 0.527 42.228 42.059 -0.597 0.000 1.176 210 L HN 0.563 nan 8.230 nan 0.000 0.435 211 V N 4.853 124.680 119.914 -0.145 0.000 2.623 211 V HA 0.354 4.473 4.120 -0.002 0.000 0.304 211 V C 0.120 176.186 176.094 -0.048 0.000 1.054 211 V CA -0.995 61.262 62.300 -0.071 0.000 0.882 211 V CB 1.552 33.371 31.823 -0.007 0.000 1.002 211 V HN 0.849 nan 8.190 nan 0.000 0.424 212 N N 3.461 122.135 118.700 -0.043 0.000 2.727 212 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 212 N C 1.141 176.629 175.510 -0.036 0.000 1.048 212 N CA 0.911 53.943 53.050 -0.029 0.000 0.714 212 N CB -0.748 37.733 38.487 -0.010 0.000 0.959 212 N HN 1.542 nan 8.380 nan 0.000 0.544 213 G N -1.991 106.770 108.800 -0.065 0.000 2.234 213 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 213 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 213 G C -0.172 174.682 174.900 -0.076 0.000 0.987 213 G CA 0.560 45.620 45.100 -0.066 0.000 0.625 213 G HN 0.389 nan 8.290 nan 0.000 0.532 214 Q N -0.688 119.069 119.800 -0.072 0.000 2.377 214 Q HA 0.606 4.945 4.340 -0.002 0.000 0.271 214 Q C -0.973 175.004 176.000 -0.038 0.000 1.077 214 Q CA -0.794 54.999 55.803 -0.017 0.000 0.820 214 Q CB 1.568 30.330 28.738 0.041 0.000 1.347 214 Q HN 0.297 nan 8.270 nan 0.000 0.444 215 Y N 0.294 120.676 120.300 0.136 0.000 2.304 215 Y HA 0.511 5.060 4.550 -0.002 0.000 0.328 215 Y C 0.318 176.352 175.900 0.224 0.000 1.123 215 Y CA -0.081 58.151 58.100 0.219 0.000 1.218 215 Y CB 1.409 40.058 38.460 0.316 0.000 1.207 215 Y HN 0.613 nan 8.280 nan 0.000 0.495 216 A N 2.032 125.100 122.820 0.413 0.000 2.454 216 A HA 0.714 5.033 4.320 -0.002 0.000 0.302 216 A C -1.527 176.258 177.584 0.335 0.000 1.079 216 A CA -0.804 51.420 52.037 0.311 0.000 0.731 216 A CB 1.062 20.192 19.000 0.216 0.000 1.299 216 A HN 0.458 nan 8.150 nan 0.000 0.413 217 V N 3.411 123.418 119.914 0.155 0.000 2.356 217 V HA 0.158 4.277 4.120 -0.002 0.000 0.258 217 V C 0.831 176.907 176.094 -0.030 0.000 1.065 217 V CA 0.050 62.373 62.300 0.039 0.000 0.935 217 V CB -0.392 31.420 31.823 -0.019 0.000 1.061 217 V HN 1.002 nan 8.190 nan 0.000 0.484 218 H N 3.138 122.158 119.070 -0.084 0.000 2.562 218 H HA 0.261 4.816 4.556 -0.002 0.000 0.267 218 H C 1.070 176.325 175.328 -0.121 0.000 0.959 218 H CA 0.733 56.729 56.048 -0.087 0.000 1.204 218 H CB 1.353 31.054 29.762 -0.102 0.000 1.430 218 H HN 0.690 nan 8.280 nan 0.000 0.545 219 G N 0.331 109.076 108.800 -0.092 0.000 2.659 219 G HA2 0.438 4.397 3.960 -0.002 0.000 0.296 219 G HA3 0.438 4.397 3.960 -0.002 0.000 0.296 219 G C -1.417 173.489 174.900 0.010 0.000 1.369 219 G CA -0.369 44.683 45.100 -0.081 0.000 0.937 219 G HN -0.020 nan 8.290 nan 0.000 0.485 220 V N 1.325 121.305 119.914 0.109 0.000 2.357 220 V HA 0.336 4.455 4.120 -0.002 0.000 0.284 220 V C 0.476 176.653 176.094 0.138 0.000 1.018 220 V CA -0.643 61.702 62.300 0.074 0.000 0.841 220 V CB 1.279 33.078 31.823 -0.040 0.000 0.991 220 V HN 0.821 nan 8.190 nan 0.000 0.437 221 T N 3.590 118.235 114.554 0.152 0.000 2.866 221 T HA 0.045 4.394 4.350 -0.002 0.000 0.293 221 T C 1.025 175.588 174.700 -0.229 0.000 1.005 221 T CA 0.941 62.938 62.100 -0.172 0.000 1.162 221 T CB 0.865 69.663 68.868 -0.116 0.000 0.968 221 T HN 0.833 nan 8.240 nan 0.000 0.530 222 S N 2.398 117.876 115.700 -0.370 0.000 3.039 222 S HA 0.456 4.925 4.470 -0.002 0.000 0.251 222 S C -0.185 174.391 174.600 -0.040 0.000 1.064 222 S CA -0.439 57.661 58.200 -0.166 0.000 0.822 222 S CB 0.264 63.413 63.200 -0.086 0.000 0.802 222 S HN 0.691 nan 8.310 nan 0.000 0.519 223 F N 1.010 120.792 119.950 -0.280 0.000 2.713 223 F HA 0.795 5.321 4.527 -0.002 0.000 0.311 223 F C -0.910 174.796 175.800 -0.158 0.000 1.141 223 F CA -1.108 56.777 58.000 -0.192 0.000 0.939 223 F CB 1.343 40.262 39.000 -0.135 0.000 1.325 223 F HN 0.068 nan 8.300 nan 0.000 0.453 224 V N -1.354 118.725 119.914 0.274 0.000 3.156 224 V HA 0.782 4.901 4.120 -0.002 0.000 0.311 224 V C -0.078 176.380 176.094 0.608 0.000 1.208 224 V CA -0.619 61.892 62.300 0.352 0.000 1.063 224 V CB 0.928 32.851 31.823 0.168 0.000 1.098 224 V HN 1.235 nan 8.190 nan 0.000 0.452 225 S N 0.222 116.222 115.700 0.499 0.000 2.579 225 S HA 0.184 4.653 4.470 -0.002 0.000 0.275 225 S C 1.281 175.981 174.600 0.167 0.000 1.345 225 S CA 0.444 58.801 58.200 0.262 0.000 1.031 225 S CB 0.611 63.782 63.200 -0.049 0.000 0.892 225 S HN 1.055 nan 8.310 nan 0.000 0.529 226 R N 3.310 123.878 120.500 0.114 0.000 2.235 226 R HA 0.074 4.413 4.340 -0.002 0.000 0.213 226 R C 1.617 177.939 176.300 0.036 0.000 1.059 226 R CA 1.098 57.243 56.100 0.076 0.000 0.997 226 R CB -0.524 29.810 30.300 0.056 0.000 0.884 226 R HN 0.651 nan 8.270 nan 0.000 0.462 227 L N 0.395 121.622 121.223 0.007 0.000 2.395 227 L HA 0.212 4.551 4.340 -0.002 0.000 0.218 227 L C 0.918 177.791 176.870 0.004 0.000 1.130 227 L CA 0.617 55.450 54.840 -0.011 0.000 0.826 227 L CB -0.069 41.961 42.059 -0.048 0.000 0.941 227 L HN 0.569 nan 8.230 nan 0.000 0.451 228 G N -2.819 105.996 108.800 0.024 0.000 2.356 228 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.300 228 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.300 228 G C -0.207 174.723 174.900 0.049 0.000 1.331 228 G CA -0.377 44.742 45.100 0.032 0.000 0.905 228 G HN -0.191 nan 8.290 nan 0.000 0.587 229 c N 0.233 118.861 118.600 0.047 0.000 2.541 229 c HA 0.132 4.701 4.570 -0.002 0.000 0.282 229 c C 1.402 175.520 174.090 0.047 0.000 1.263 229 c CA 1.013 57.373 56.329 0.053 0.000 1.709 229 c CB -0.912 41.624 42.510 0.044 0.000 2.097 229 c HN 0.778 nan 8.230 nan 0.000 0.480 230 N N 1.422 120.142 118.700 0.033 0.000 2.602 230 N HA 0.312 5.051 4.740 -0.002 0.000 0.238 230 N C -1.262 174.252 175.510 0.007 0.000 1.084 230 N CA 0.302 53.367 53.050 0.026 0.000 0.952 230 N CB 0.644 39.147 38.487 0.026 0.000 1.244 230 N HN 0.240 nan 8.380 nan 0.000 0.512 231 V N 1.501 121.412 119.914 -0.005 0.000 2.540 231 V HA 0.280 4.399 4.120 -0.002 0.000 0.302 231 V C 0.398 176.447 176.094 -0.074 0.000 1.035 231 V CA -0.757 61.514 62.300 -0.049 0.000 0.873 231 V CB 1.822 33.599 31.823 -0.076 0.000 0.992 231 V HN 0.534 nan 8.190 nan 0.000 0.428 232 T N 5.233 119.734 114.554 -0.088 0.000 2.902 232 T HA 0.208 4.557 4.350 -0.002 0.000 0.301 232 T C 0.957 175.532 174.700 -0.209 0.000 1.012 232 T CA 0.258 62.291 62.100 -0.112 0.000 1.151 232 T CB -0.042 68.766 68.868 -0.100 0.000 0.946 232 T HN 0.767 nan 8.240 nan 0.000 0.542 233 R N 0.364 120.717 120.500 -0.245 0.000 3.951 233 R HA -0.126 4.213 4.340 -0.002 0.000 0.352 233 R C -0.395 175.671 176.300 -0.390 0.000 1.178 233 R CA 0.771 56.560 56.100 -0.517 0.000 0.949 233 R CB -0.763 29.028 30.300 -0.848 0.000 1.452 233 R HN 0.391 nan 8.270 nan 0.000 0.540 234 K N 0.430 120.698 120.400 -0.221 0.000 2.762 234 K HA 0.259 4.578 4.320 -0.002 0.000 0.180 234 K C -2.456 174.270 176.600 0.210 0.000 1.067 234 K CA -1.622 54.490 56.287 -0.291 0.000 0.973 234 K CB 1.507 33.709 32.500 -0.497 0.000 1.290 234 K HN 0.051 nan 8.250 nan 0.000 0.604 235 P HA -0.019 nan 4.420 nan 0.000 0.269 235 P C -0.075 177.425 177.300 0.333 0.000 1.217 235 P CA 0.026 63.325 63.100 0.332 0.000 0.783 235 P CB 0.458 32.350 31.700 0.319 0.000 0.898 236 T N 0.810 115.445 114.554 0.136 0.000 2.930 236 T HA 0.193 4.542 4.350 -0.002 0.000 0.306 236 T C 0.306 174.781 174.700 -0.375 0.000 1.045 236 T CA -0.041 61.974 62.100 -0.142 0.000 1.134 236 T CB 0.101 68.841 68.868 -0.213 0.000 0.961 236 T HN 0.107 nan 8.240 nan 0.000 0.545 237 V N 3.760 123.166 119.914 -0.846 0.000 2.513 237 V HA 0.626 4.745 4.120 -0.002 0.000 0.299 237 V C -0.618 174.872 176.094 -1.006 0.000 1.035 237 V CA -0.755 60.964 62.300 -0.968 0.000 0.889 237 V CB 1.047 31.776 31.823 -1.822 0.000 0.988 237 V HN 0.756 nan 8.190 nan 0.000 0.440 238 F N 0.311 120.033 119.950 -0.379 0.000 2.588 238 F HA 0.499 5.025 4.527 -0.001 0.000 0.314 238 F C 0.662 176.355 175.800 -0.179 0.000 1.069 238 F CA -0.834 57.022 58.000 -0.241 0.000 0.931 238 F CB 1.926 40.827 39.000 -0.166 0.000 1.260 238 F HN 0.305 nan 8.300 nan 0.000 0.465 239 T N 1.603 116.178 114.554 0.035 0.000 2.901 239 T HA 0.115 4.464 4.350 -0.002 0.000 0.301 239 T C 0.151 174.884 174.700 0.056 0.000 1.012 239 T CA -0.311 61.782 62.100 -0.013 0.000 1.135 239 T CB 0.308 69.081 68.868 -0.159 0.000 0.936 239 T HN 0.451 nan 8.240 nan 0.000 0.539 240 R N 3.560 124.123 120.500 0.106 0.000 2.291 240 R HA 0.197 4.536 4.340 -0.002 0.000 0.333 240 R C 1.051 177.454 176.300 0.171 0.000 1.082 240 R CA -0.288 55.876 56.100 0.108 0.000 0.948 240 R CB -0.063 30.279 30.300 0.071 0.000 1.009 240 R HN 0.523 nan 8.270 nan 0.000 0.460 241 V N 3.104 123.073 119.914 0.092 0.000 2.324 241 V HA -0.307 3.812 4.120 -0.002 0.000 0.250 241 V C 2.210 178.377 176.094 0.122 0.000 1.060 241 V CA 2.366 64.726 62.300 0.100 0.000 1.042 241 V CB -0.502 31.320 31.823 -0.002 0.000 0.650 241 V HN 0.948 nan 8.190 nan 0.000 0.450 242 S N 0.809 116.526 115.700 0.027 0.000 2.500 242 S HA -0.047 4.422 4.470 -0.002 0.000 0.239 242 S C 1.803 176.401 174.600 -0.003 0.000 0.989 242 S CA 1.111 59.308 58.200 -0.005 0.000 0.951 242 S CB -0.359 62.817 63.200 -0.039 0.000 0.759 242 S HN 0.600 nan 8.310 nan 0.000 0.523 243 A N -0.300 122.518 122.820 -0.004 0.000 2.169 243 A HA 0.348 4.667 4.320 -0.002 0.000 0.212 243 A C 1.072 178.419 177.584 -0.395 0.000 1.153 243 A CA 0.200 52.113 52.037 -0.208 0.000 0.756 243 A CB -0.421 18.389 19.000 -0.317 0.000 0.813 243 A HN 0.647 nan 8.150 nan 0.000 0.471 244 Y N -1.109 119.220 120.300 0.047 0.000 2.612 244 Y HA 0.244 4.793 4.550 -0.001 0.000 0.250 244 Y C 1.538 177.548 175.900 0.184 0.000 1.175 244 Y CA -0.847 57.342 58.100 0.147 0.000 1.205 244 Y CB 0.343 38.892 38.460 0.148 0.000 1.201 244 Y HN 0.127 nan 8.280 nan 0.000 0.532 245 I N -0.535 120.138 120.570 0.171 0.000 2.163 245 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 245 I C 2.121 178.291 176.117 0.088 0.000 1.085 245 I CA 1.411 62.773 61.300 0.105 0.000 1.347 245 I CB -1.242 36.781 38.000 0.037 0.000 1.044 245 I HN 0.125 nan 8.210 nan 0.000 0.408 246 S N -0.269 115.484 115.700 0.089 0.000 2.368 246 S HA -0.232 4.237 4.470 -0.002 0.000 0.225 246 S C 1.693 176.347 174.600 0.089 0.000 1.030 246 S CA 1.318 59.556 58.200 0.063 0.000 0.999 246 S CB -0.501 62.734 63.200 0.058 0.000 0.844 246 S HN 0.608 nan 8.310 nan 0.000 0.459 247 W N 2.293 123.610 121.300 0.028 0.000 2.335 247 W HA -0.105 4.554 4.660 -0.002 0.000 0.311 247 W C 1.705 178.212 176.519 -0.020 0.000 1.213 247 W CA 1.164 58.532 57.345 0.038 0.000 1.274 247 W CB -0.542 29.038 29.460 0.200 0.000 1.148 247 W HN 0.189 nan 8.180 nan 0.000 0.498 248 I N 0.885 121.470 120.570 0.024 0.000 2.127 248 I HA -0.398 3.771 4.170 -0.002 0.000 0.241 248 I C 2.130 178.006 176.117 -0.401 0.000 1.075 248 I CA 2.201 63.328 61.300 -0.288 0.000 1.334 248 I CB -0.948 37.037 38.000 -0.024 0.000 1.040 248 I HN 0.119 nan 8.210 nan 0.000 0.405 249 N N 0.740 119.303 118.700 -0.228 0.000 2.104 249 N HA -0.199 4.540 4.740 -0.002 0.000 0.190 249 N C 1.582 176.924 175.510 -0.280 0.000 1.024 249 N CA 1.206 54.118 53.050 -0.229 0.000 0.853 249 N CB -0.165 38.245 38.487 -0.127 0.000 1.008 249 N HN 0.342 nan 8.380 nan 0.000 0.424 250 N N 0.609 119.140 118.700 -0.281 0.000 2.120 250 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 250 N C 1.784 177.067 175.510 -0.378 0.000 1.024 250 N CA 0.698 53.584 53.050 -0.273 0.000 0.852 250 N CB -0.466 37.892 38.487 -0.217 0.000 1.003 250 N HN 0.071 nan 8.380 nan 0.000 0.424 251 V N 1.572 121.121 119.914 -0.608 0.000 2.307 251 V HA -0.127 3.992 4.120 -0.002 0.000 0.245 251 V C 2.260 177.986 176.094 -0.612 0.000 1.045 251 V CA 1.093 63.000 62.300 -0.654 0.000 1.024 251 V CB -0.342 30.885 31.823 -0.993 0.000 0.651 251 V HN 0.212 nan 8.190 nan 0.000 0.449 252 I N 0.456 120.561 120.570 -0.775 0.000 2.286 252 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 252 I C 2.594 178.506 176.117 -0.341 0.000 1.115 252 I CA 1.457 62.253 61.300 -0.840 0.000 1.392 252 I CB -0.486 37.004 38.000 -0.850 0.000 1.065 252 I HN 0.292 nan 8.210 nan 0.000 0.418 253 A N 0.412 123.073 122.820 -0.264 0.000 1.969 253 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 253 A C 2.327 179.860 177.584 -0.085 0.000 1.169 253 A CA 1.804 53.759 52.037 -0.137 0.000 0.635 253 A CB -0.549 18.376 19.000 -0.126 0.000 0.810 253 A HN 0.504 nan 8.150 nan 0.000 0.445 254 S N -0.658 114.977 115.700 -0.108 0.000 2.593 254 S HA 0.151 4.620 4.470 -0.002 0.000 0.217 254 S C 0.559 175.162 174.600 0.005 0.000 0.966 254 S CA -0.436 57.732 58.200 -0.054 0.000 0.914 254 S CB -0.126 63.030 63.200 -0.073 0.000 0.776 254 S HN 0.517 nan 8.310 nan 0.000 0.523 255 N N 0.000 118.733 118.700 0.054 0.000 1.763 255 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 255 N CA 0.000 53.168 53.050 0.197 0.000 0.885 255 N CB 0.000 38.710 38.487 0.372 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667