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 3e2j_1_B DATA FIRST_RESID 1 DATA SEQUENCE FWGWLNAVFN KVDHDRIRDV GPDRAASEWL LRCGAMVRYH GQQRWQKDYN DATA SEQUENCE HLPTGPLDKY KIQAIDATDS CIMSIGFDHM EGLQYVEKIR LCKCHYIEDG DATA SEQUENCE CLERLSQLEN LQKSMLEMEI ISCGNVTDKG IIALHHFRNL KYLFLSDLPG DATA SEQUENCE VKEKEKIVQA FKTSLPSLEL KLDLK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 176.047 175.800 0.412 0.000 0.967 1 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 1 F CB 0.000 38.775 39.000 -0.375 0.000 1.145 2 W N 2.980 124.277 121.300 -0.005 0.000 5.602 2 W HA -0.284 4.375 4.660 -0.002 0.000 0.346 2 W C 0.944 177.155 176.519 -0.513 0.000 1.197 2 W CA 0.359 57.627 57.345 -0.128 0.000 0.930 2 W CB -1.374 28.126 29.460 0.066 0.000 2.258 2 W HN 1.122 nan 8.180 nan 0.000 1.644 3 G N -1.794 106.791 108.800 -0.358 0.000 4.189 3 G HA2 0.031 3.989 3.960 -0.003 0.000 0.220 3 G HA3 0.031 3.989 3.960 -0.003 0.000 0.220 3 G C 0.202 174.982 174.900 -0.199 0.000 1.071 3 G CA 0.005 44.839 45.100 -0.443 0.000 0.854 3 G HN 0.453 nan 8.290 nan 0.000 0.426 4 W N 0.985 122.185 121.300 -0.167 0.000 2.465 4 W HA 0.102 4.760 4.660 -0.003 0.000 0.268 4 W C 1.170 177.676 176.519 -0.021 0.000 1.242 4 W CA 0.340 57.653 57.345 -0.053 0.000 1.248 4 W CB -0.221 29.254 29.460 0.025 0.000 1.118 4 W HN -0.015 nan 8.180 nan 0.000 0.587 5 L N 2.079 122.848 121.223 -0.757 0.000 2.081 5 L HA -0.268 4.070 4.340 -0.003 0.000 0.212 5 L C 2.040 178.735 176.870 -0.291 0.000 1.080 5 L CA 2.146 56.578 54.840 -0.681 0.000 0.754 5 L CB -2.142 39.468 42.059 -0.749 0.000 0.893 5 L HN 0.211 nan 8.230 nan 0.000 0.433 6 N N -0.125 118.415 118.700 -0.266 0.000 2.137 6 N HA -0.170 4.568 4.740 -0.003 0.000 0.190 6 N C 1.856 177.367 175.510 0.002 0.000 1.017 6 N CA 1.605 54.567 53.050 -0.146 0.000 0.859 6 N CB -0.042 38.344 38.487 -0.168 0.000 1.002 6 N HN 0.386 nan 8.380 nan 0.000 0.428 7 A N -0.137 122.697 122.820 0.024 0.000 1.855 7 A HA -0.087 4.232 4.320 -0.003 0.000 0.215 7 A C 2.365 180.036 177.584 0.145 0.000 1.191 7 A CA 1.528 53.620 52.037 0.093 0.000 0.613 7 A CB -0.961 18.118 19.000 0.133 0.000 0.829 7 A HN 0.103 nan 8.150 nan 0.000 0.442 8 V N -0.862 119.148 119.914 0.161 0.000 2.252 8 V HA -0.328 3.790 4.120 -0.003 0.000 0.249 8 V C 2.375 178.616 176.094 0.246 0.000 1.056 8 V CA 2.377 64.791 62.300 0.190 0.000 1.022 8 V CB -1.160 30.768 31.823 0.176 0.000 0.641 8 V HN 0.593 nan 8.190 nan 0.000 0.445 9 F N 0.291 120.249 119.950 0.013 0.000 2.134 9 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 9 F C 2.272 178.199 175.800 0.212 0.000 1.097 9 F CA 1.409 59.450 58.000 0.069 0.000 1.264 9 F CB -0.281 38.732 39.000 0.021 0.000 1.001 9 F HN 0.199 nan 8.300 nan 0.000 0.479 10 N N 0.831 119.778 118.700 0.412 0.000 2.449 10 N HA -0.056 4.682 4.740 -0.003 0.000 0.191 10 N C 0.308 175.924 175.510 0.176 0.000 1.161 10 N CA 0.117 53.413 53.050 0.409 0.000 0.863 10 N CB -0.016 38.698 38.487 0.379 0.000 0.980 10 N HN 0.259 nan 8.380 nan 0.000 0.458 11 K N 1.741 122.236 120.400 0.158 0.000 2.368 11 K HA 0.121 4.439 4.320 -0.003 0.000 0.282 11 K C -0.341 176.270 176.600 0.019 0.000 1.035 11 K CA -0.147 56.181 56.287 0.069 0.000 0.973 11 K CB 0.811 33.357 32.500 0.077 0.000 0.957 11 K HN -0.264 nan 8.250 nan 0.000 0.474 12 V N 3.753 123.578 119.914 -0.147 0.000 2.546 12 V HA 0.040 4.159 4.120 -0.003 0.000 0.284 12 V C 0.199 176.097 176.094 -0.326 0.000 1.050 12 V CA -0.349 61.698 62.300 -0.421 0.000 0.981 12 V CB 1.339 32.696 31.823 -0.777 0.000 0.990 12 V HN 0.825 nan 8.190 nan 0.000 0.474 13 D N 2.071 122.303 120.400 -0.279 0.000 2.514 13 D HA 0.183 4.822 4.640 -0.003 0.000 0.267 13 D C 1.175 177.403 176.300 -0.121 0.000 1.165 13 D CA -0.360 53.572 54.000 -0.114 0.000 0.958 13 D CB 0.149 40.956 40.800 0.011 0.000 0.992 13 D HN 0.616 nan 8.370 nan 0.000 0.506 14 H N 0.864 119.908 119.070 -0.044 0.000 2.460 14 H HA -0.127 4.427 4.556 -0.003 0.000 0.297 14 H C 0.806 176.128 175.328 -0.009 0.000 1.103 14 H CA 1.082 57.106 56.048 -0.040 0.000 1.292 14 H CB 0.523 30.256 29.762 -0.048 0.000 1.376 14 H HN 0.451 nan 8.280 nan 0.000 0.531 15 D N 0.661 121.122 120.400 0.102 0.000 2.088 15 D HA -0.137 4.501 4.640 -0.003 0.000 0.191 15 D C 2.376 178.708 176.300 0.054 0.000 0.992 15 D CA 0.861 54.900 54.000 0.066 0.000 0.831 15 D CB -0.213 40.617 40.800 0.052 0.000 0.973 15 D HN 0.136 nan 8.370 nan 0.000 0.447 16 R N 1.010 121.540 120.500 0.049 0.000 2.168 16 R HA -0.192 4.146 4.340 -0.003 0.000 0.242 16 R C 2.406 178.740 176.300 0.058 0.000 1.123 16 R CA 1.383 57.515 56.100 0.054 0.000 0.928 16 R CB -1.152 29.188 30.300 0.066 0.000 0.873 16 R HN 0.238 nan 8.270 nan 0.000 0.434 17 I N -0.450 120.152 120.570 0.055 0.000 2.065 17 I HA -0.432 3.737 4.170 -0.003 0.000 0.236 17 I C 2.839 178.991 176.117 0.058 0.000 1.028 17 I CA 2.601 63.938 61.300 0.062 0.000 1.299 17 I CB -0.799 37.231 38.000 0.050 0.000 1.015 17 I HN 0.465 nan 8.210 nan 0.000 0.396 18 R N 0.866 121.400 120.500 0.058 0.000 2.159 18 R HA -0.304 4.034 4.340 -0.003 0.000 0.249 18 R C 1.791 178.114 176.300 0.038 0.000 1.136 18 R CA 2.565 58.692 56.100 0.046 0.000 0.951 18 R CB -2.212 28.114 30.300 0.044 0.000 0.876 18 R HN 0.583 nan 8.270 nan 0.000 0.440 19 D N -0.056 120.367 120.400 0.038 0.000 2.087 19 D HA -0.122 4.517 4.640 -0.003 0.000 0.192 19 D C 1.790 178.108 176.300 0.030 0.000 0.993 19 D CA 2.758 56.777 54.000 0.032 0.000 0.828 19 D CB -0.215 40.604 40.800 0.032 0.000 0.968 19 D HN 0.571 nan 8.370 nan 0.000 0.448 20 V N -3.112 116.825 119.914 0.039 0.000 3.176 20 V HA 0.551 4.669 4.120 -0.003 0.000 0.332 20 V C 0.625 176.747 176.094 0.047 0.000 1.414 20 V CA 0.189 62.512 62.300 0.038 0.000 1.133 20 V CB 0.054 31.904 31.823 0.044 0.000 1.088 20 V HN 0.277 nan 8.190 nan 0.000 0.473 21 G N 1.855 110.686 108.800 0.050 0.000 2.801 21 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.686 21 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.686 21 G C -1.184 173.767 174.900 0.085 0.000 1.507 21 G CA -0.101 45.035 45.100 0.059 0.000 0.980 21 G HN 0.369 nan 8.290 nan 0.000 0.589 22 P HA -0.131 nan 4.420 nan 0.000 0.214 22 P C 1.233 178.627 177.300 0.158 0.000 1.163 22 P CA 1.939 65.115 63.100 0.127 0.000 0.889 22 P CB -0.012 31.753 31.700 0.109 0.000 0.790 23 D N -0.280 120.208 120.400 0.146 0.000 2.133 23 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 23 D C 2.223 178.630 176.300 0.179 0.000 0.997 23 D CA 1.194 55.297 54.000 0.173 0.000 0.840 23 D CB -0.287 40.604 40.800 0.152 0.000 0.947 23 D HN 0.222 nan 8.370 nan 0.000 0.452 24 R N 0.841 121.422 120.500 0.136 0.000 2.148 24 R HA -0.011 4.327 4.340 -0.003 0.000 0.223 24 R C 2.135 178.519 176.300 0.141 0.000 1.088 24 R CA 1.116 57.296 56.100 0.133 0.000 0.985 24 R CB -0.000 30.354 30.300 0.091 0.000 0.880 24 R HN 0.070 nan 8.270 nan 0.000 0.451 25 A N 0.341 123.257 122.820 0.160 0.000 1.970 25 A HA 0.080 4.399 4.320 -0.003 0.000 0.216 25 A C 2.247 179.955 177.584 0.206 0.000 1.170 25 A CA 1.125 53.277 52.037 0.192 0.000 0.645 25 A CB -0.491 18.643 19.000 0.223 0.000 0.816 25 A HN 0.469 nan 8.150 nan 0.000 0.447 26 A N -0.449 122.512 122.820 0.235 0.000 1.969 26 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 26 A C 2.357 180.053 177.584 0.187 0.000 1.169 26 A CA 1.894 54.086 52.037 0.257 0.000 0.635 26 A CB -0.603 18.571 19.000 0.290 0.000 0.810 26 A HN 0.423 nan 8.150 nan 0.000 0.445 27 S N -0.345 115.454 115.700 0.164 0.000 2.406 27 S HA -0.094 4.375 4.470 -0.003 0.000 0.228 27 S C 1.777 176.442 174.600 0.107 0.000 1.020 27 S CA 1.216 59.488 58.200 0.121 0.000 0.965 27 S CB -0.170 63.134 63.200 0.173 0.000 0.798 27 S HN 0.708 nan 8.310 nan 0.000 0.488 28 E N 0.189 120.473 120.200 0.139 0.000 2.028 28 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 28 E C 1.777 178.524 176.600 0.244 0.000 0.988 28 E CA 1.136 57.676 56.400 0.235 0.000 0.799 28 E CB -0.203 29.618 29.700 0.202 0.000 0.755 28 E HN 0.641 nan 8.360 nan 0.000 0.447 29 W N 1.810 123.040 121.300 -0.116 0.000 2.317 29 W HA -0.230 4.428 4.660 -0.003 0.000 0.318 29 W C 1.716 178.195 176.519 -0.067 0.000 1.227 29 W CA 1.534 58.734 57.345 -0.242 0.000 1.269 29 W CB -0.624 28.331 29.460 -0.842 0.000 1.155 29 W HN -0.023 nan 8.180 nan 0.000 0.484 30 L N -0.198 120.803 121.223 -0.370 0.000 2.027 30 L HA -0.222 4.117 4.340 -0.003 0.000 0.206 30 L C 2.513 179.236 176.870 -0.245 0.000 1.074 30 L CA 1.033 55.545 54.840 -0.546 0.000 0.745 30 L CB -1.127 40.710 42.059 -0.370 0.000 0.898 30 L HN -0.016 nan 8.230 nan 0.000 0.433 31 L N -0.150 121.050 121.223 -0.037 0.000 2.141 31 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 31 L C 2.648 179.546 176.870 0.046 0.000 1.094 31 L CA 1.581 56.454 54.840 0.055 0.000 0.763 31 L CB -0.836 41.334 42.059 0.187 0.000 0.908 31 L HN 0.318 nan 8.230 nan 0.000 0.437 32 R N -1.789 118.720 120.500 0.016 0.000 2.193 32 R HA -0.029 4.310 4.340 -0.003 0.000 0.213 32 R C 1.481 177.837 176.300 0.094 0.000 1.055 32 R CA 1.084 57.121 56.100 -0.105 0.000 0.995 32 R CB -1.048 29.017 30.300 -0.393 0.000 0.893 32 R HN 0.245 nan 8.270 nan 0.000 0.459 33 C N 1.760 121.052 119.300 -0.013 0.000 2.524 33 C HA 0.365 4.824 4.460 -0.003 0.000 0.301 33 C C 1.289 176.222 174.990 -0.094 0.000 1.296 33 C CA 0.275 59.274 59.018 -0.033 0.000 1.683 33 C CB -0.899 26.739 27.740 -0.170 0.000 1.764 33 C HN 0.872 nan 8.230 nan 0.000 0.597 34 G N 0.867 109.621 108.800 -0.077 0.000 2.160 34 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.251 34 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.251 34 G C 0.172 174.999 174.900 -0.121 0.000 1.008 34 G CA 0.430 45.477 45.100 -0.089 0.000 0.724 34 G HN 0.869 nan 8.290 nan 0.000 0.514 35 A N -1.078 121.651 122.820 -0.152 0.000 2.326 35 A HA 0.992 5.310 4.320 -0.003 0.000 0.303 35 A C 0.143 177.662 177.584 -0.110 0.000 1.164 35 A CA -0.221 51.719 52.037 -0.162 0.000 0.929 35 A CB 0.952 19.817 19.000 -0.225 0.000 1.363 35 A HN 0.662 nan 8.150 nan 0.000 0.498 36 M N -0.199 119.348 119.600 -0.088 0.000 2.550 36 M HA 0.529 5.007 4.480 -0.003 0.000 0.292 36 M C -0.992 175.414 176.300 0.175 0.000 1.221 36 M CA -0.730 54.585 55.300 0.026 0.000 0.873 36 M CB 2.508 35.093 32.600 -0.025 0.000 1.727 36 M HN 0.749 nan 8.290 nan 0.000 0.459 37 V N -0.337 119.687 119.914 0.183 0.000 2.962 37 V HA 0.822 4.941 4.120 -0.003 0.000 0.313 37 V C -1.289 174.618 176.094 -0.312 0.000 1.099 37 V CA -0.822 61.513 62.300 0.057 0.000 0.971 37 V CB 2.143 33.911 31.823 -0.092 0.000 1.028 37 V HN 0.978 nan 8.190 nan 0.000 0.430 38 R N 2.274 122.406 120.500 -0.614 0.000 2.483 38 R HA 0.541 4.879 4.340 -0.003 0.000 0.303 38 R C -1.665 174.302 176.300 -0.555 0.000 0.987 38 R CA -0.574 54.956 56.100 -0.951 0.000 0.881 38 R CB 1.277 30.580 30.300 -1.661 0.000 1.177 38 R HN 0.824 nan 8.270 nan 0.000 0.451 39 Y N 2.160 122.251 120.300 -0.349 0.000 2.379 39 Y HA 0.120 4.669 4.550 -0.003 0.000 0.337 39 Y C 1.010 176.778 175.900 -0.219 0.000 1.238 39 Y CA -0.240 57.729 58.100 -0.218 0.000 1.405 39 Y CB 0.407 38.779 38.460 -0.146 0.000 1.310 39 Y HN 0.376 nan 8.280 nan 0.000 0.569 40 H N 0.845 119.977 119.070 0.103 0.000 2.928 40 H HA 0.159 4.714 4.556 -0.003 0.000 0.338 40 H C 1.239 176.576 175.328 0.014 0.000 1.047 40 H CA 1.362 57.412 56.048 0.004 0.000 1.435 40 H CB 0.441 30.169 29.762 -0.055 0.000 1.428 40 H HN 0.908 nan 8.280 nan 0.000 0.590 41 G N 2.893 111.754 108.800 0.102 0.000 2.157 41 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.239 41 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.239 41 G C -0.003 174.907 174.900 0.018 0.000 0.982 41 G CA -0.001 45.131 45.100 0.054 0.000 0.650 41 G HN 0.611 nan 8.290 nan 0.000 0.527 42 Q N -1.379 118.404 119.800 -0.029 0.000 2.421 42 Q HA 0.595 4.933 4.340 -0.003 0.000 0.280 42 Q C -0.062 175.840 176.000 -0.163 0.000 1.085 42 Q CA -1.039 54.715 55.803 -0.081 0.000 0.807 42 Q CB 1.556 30.243 28.738 -0.086 0.000 1.405 42 Q HN 0.049 nan 8.270 nan 0.000 0.419 43 Q N 0.425 120.129 119.800 -0.160 0.000 2.350 43 Q HA 0.096 4.434 4.340 -0.003 0.000 0.225 43 Q C 0.139 175.999 176.000 -0.234 0.000 0.878 43 Q CA 0.390 56.090 55.803 -0.171 0.000 0.935 43 Q CB 0.916 29.602 28.738 -0.086 0.000 1.099 43 Q HN 0.580 nan 8.270 nan 0.000 0.527 44 R N -1.112 119.244 120.500 -0.239 0.000 2.532 44 R HA 0.325 4.664 4.340 -0.003 0.000 0.272 44 R C -1.041 175.027 176.300 -0.386 0.000 1.032 44 R CA -0.451 55.536 56.100 -0.188 0.000 1.089 44 R CB 0.568 30.799 30.300 -0.116 0.000 1.098 44 R HN -0.203 nan 8.270 nan 0.000 0.526 45 W N 1.133 122.351 121.300 -0.136 0.000 2.496 45 W HA 0.256 4.914 4.660 -0.002 0.000 0.327 45 W C -0.098 176.312 176.519 -0.182 0.000 1.086 45 W CA -0.641 56.602 57.345 -0.170 0.000 1.222 45 W CB 1.583 30.965 29.460 -0.130 0.000 1.304 45 W HN 0.307 nan 8.180 nan 0.000 0.547 46 Q N 2.789 122.569 119.800 -0.033 0.000 2.337 46 Q HA 0.239 4.577 4.340 -0.003 0.000 0.255 46 Q C 0.783 176.812 176.000 0.048 0.000 0.997 46 Q CA 0.061 55.824 55.803 -0.066 0.000 0.925 46 Q CB 1.100 29.695 28.738 -0.239 0.000 1.212 46 Q HN 0.772 nan 8.270 nan 0.000 0.436 47 K N 1.578 122.017 120.400 0.066 0.000 2.450 47 K HA 0.049 4.367 4.320 -0.003 0.000 0.206 47 K C -0.161 176.481 176.600 0.069 0.000 1.148 47 K CA 0.372 56.693 56.287 0.057 0.000 1.014 47 K CB 0.775 33.299 32.500 0.039 0.000 0.966 47 K HN 0.476 nan 8.250 nan 0.000 0.566 48 D N -0.892 119.574 120.400 0.110 0.000 2.421 48 D HA 0.183 4.821 4.640 -0.003 0.000 0.254 48 D C 0.453 176.836 176.300 0.139 0.000 1.238 48 D CA -0.925 53.165 54.000 0.151 0.000 0.919 48 D CB 0.314 41.263 40.800 0.248 0.000 1.152 48 D HN 0.159 nan 8.370 nan 0.000 0.552 49 Y N 4.311 124.607 120.300 -0.006 0.000 2.181 49 Y HA -0.336 4.213 4.550 -0.002 0.000 0.279 49 Y C 1.372 177.239 175.900 -0.055 0.000 1.228 49 Y CA 2.156 60.241 58.100 -0.025 0.000 1.164 49 Y CB -0.020 38.421 38.460 -0.031 0.000 0.959 49 Y HN 0.450 nan 8.280 nan 0.000 0.521 50 N N -0.935 117.743 118.700 -0.037 0.000 2.515 50 N HA -0.099 4.640 4.740 -0.003 0.000 0.185 50 N C 0.301 175.615 175.510 -0.327 0.000 1.109 50 N CA 1.153 54.077 53.050 -0.210 0.000 0.903 50 N CB -0.329 38.004 38.487 -0.256 0.000 0.969 50 N HN 0.644 nan 8.380 nan 0.000 0.450 51 H N -0.418 118.624 119.070 -0.046 0.000 2.505 51 H HA 0.299 4.854 4.556 -0.003 0.000 0.286 51 H C 0.096 175.381 175.328 -0.073 0.000 1.072 51 H CA -0.378 55.642 56.048 -0.046 0.000 1.141 51 H CB 0.447 30.193 29.762 -0.027 0.000 1.550 51 H HN -0.041 nan 8.280 nan 0.000 0.547 52 L N 3.753 124.942 121.223 -0.057 0.000 2.455 52 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 52 L C -1.671 175.185 176.870 -0.024 0.000 1.174 52 L CA -1.938 52.860 54.840 -0.070 0.000 0.869 52 L CB 0.466 42.409 42.059 -0.193 0.000 1.130 52 L HN 0.095 nan 8.230 nan 0.000 0.474 53 P HA -0.037 nan 4.420 nan 0.000 0.264 53 P C 0.179 177.523 177.300 0.073 0.000 1.183 53 P CA 0.129 63.264 63.100 0.058 0.000 0.763 53 P CB 0.567 32.297 31.700 0.050 0.000 0.807 54 T N -1.203 113.392 114.554 0.068 0.000 3.058 54 T HA 0.300 4.649 4.350 -0.003 0.000 0.278 54 T C 1.075 175.805 174.700 0.050 0.000 0.974 54 T CA 0.304 62.431 62.100 0.044 0.000 0.893 54 T CB 0.083 68.960 68.868 0.015 0.000 1.138 54 T HN 0.374 nan 8.240 nan 0.000 0.529 55 G N 2.297 111.142 108.800 0.076 0.000 3.348 55 G HA2 0.465 4.424 3.960 -0.003 0.000 0.180 55 G HA3 0.465 4.424 3.960 -0.003 0.000 0.180 55 G C -2.199 172.710 174.900 0.015 0.000 1.915 55 G CA -0.977 44.153 45.100 0.049 0.000 0.937 55 G HN 0.256 nan 8.290 nan 0.000 0.564 56 P HA 0.103 nan 4.420 nan 0.000 0.242 56 P C -0.509 176.706 177.300 -0.143 0.000 1.116 56 P CA 0.024 63.075 63.100 -0.082 0.000 0.954 56 P CB -0.223 31.408 31.700 -0.116 0.000 0.908 57 L N 4.000 125.166 121.223 -0.094 0.000 2.453 57 L HA 0.029 4.367 4.340 -0.003 0.000 0.272 57 L C 1.546 178.345 176.870 -0.117 0.000 1.182 57 L CA 1.126 55.919 54.840 -0.079 0.000 0.858 57 L CB -0.447 41.586 42.059 -0.043 0.000 1.120 57 L HN 0.441 nan 8.230 nan 0.000 0.474 58 D N 0.310 120.648 120.400 -0.103 0.000 2.978 58 D HA -0.258 4.380 4.640 -0.003 0.000 0.205 58 D C 1.612 177.807 176.300 -0.175 0.000 1.093 58 D CA 1.532 55.475 54.000 -0.095 0.000 1.006 58 D CB -0.286 40.480 40.800 -0.056 0.000 1.116 58 D HN 0.735 nan 8.370 nan 0.000 0.419 59 K N -0.425 119.768 120.400 -0.345 0.000 2.103 59 K HA -0.136 4.183 4.320 -0.003 0.000 0.204 59 K C 0.192 176.499 176.600 -0.487 0.000 1.052 59 K CA 0.657 56.656 56.287 -0.480 0.000 0.945 59 K CB -0.002 32.074 32.500 -0.707 0.000 0.722 59 K HN 0.190 nan 8.250 nan 0.000 0.443 60 Y N 2.193 122.324 120.300 -0.281 0.000 2.327 60 Y HA 0.233 4.782 4.550 -0.003 0.000 0.336 60 Y C -0.075 175.601 175.900 -0.373 0.000 1.035 60 Y CA -0.812 56.994 58.100 -0.490 0.000 1.165 60 Y CB 0.996 38.769 38.460 -1.146 0.000 1.181 60 Y HN -0.227 nan 8.280 nan 0.000 0.494 61 K N 4.734 125.136 120.400 0.004 0.000 2.235 61 K HA 0.410 4.728 4.320 -0.003 0.000 0.266 61 K C -0.369 176.404 176.600 0.287 0.000 0.980 61 K CA -0.657 55.745 56.287 0.192 0.000 0.849 61 K CB 2.069 34.721 32.500 0.253 0.000 1.098 61 K HN 0.673 nan 8.250 nan 0.000 0.445 62 I N 2.229 122.984 120.570 0.309 0.000 2.710 62 I HA -0.161 4.007 4.170 -0.003 0.000 0.286 62 I C 1.821 177.937 176.117 -0.001 0.000 1.181 62 I CA 0.617 62.060 61.300 0.238 0.000 1.430 62 I CB 0.555 38.676 38.000 0.201 0.000 1.367 62 I HN 0.682 nan 8.210 nan 0.000 0.577 63 Q N 5.564 125.202 119.800 -0.270 0.000 2.422 63 Q HA 0.389 4.728 4.340 -0.003 0.000 0.255 63 Q C -0.088 175.786 176.000 -0.210 0.000 0.864 63 Q CA 0.145 55.630 55.803 -0.531 0.000 0.968 63 Q CB 0.826 28.930 28.738 -1.057 0.000 1.130 63 Q HN 0.786 nan 8.270 nan 0.000 0.556 64 A N 0.515 123.232 122.820 -0.172 0.000 2.572 64 A HA 0.674 4.993 4.320 -0.003 0.000 0.295 64 A C -1.511 176.131 177.584 0.096 0.000 1.072 64 A CA -0.741 51.284 52.037 -0.021 0.000 0.691 64 A CB 1.365 20.380 19.000 0.026 0.000 1.291 64 A HN 0.302 nan 8.150 nan 0.000 0.404 65 I N 1.123 121.786 120.570 0.154 0.000 2.530 65 I HA 0.426 4.594 4.170 -0.003 0.000 0.297 65 I C -1.089 175.113 176.117 0.141 0.000 1.011 65 I CA -0.378 61.016 61.300 0.155 0.000 1.107 65 I CB 2.154 40.178 38.000 0.041 0.000 1.285 65 I HN 0.626 nan 8.210 nan 0.000 0.436 66 D N 5.323 125.744 120.400 0.035 0.000 2.542 66 D HA 0.538 5.177 4.640 -0.003 0.000 0.252 66 D C -1.160 175.042 176.300 -0.162 0.000 1.222 66 D CA -0.317 53.589 54.000 -0.156 0.000 0.895 66 D CB 1.931 42.430 40.800 -0.502 0.000 1.207 66 D HN 0.557 nan 8.370 nan 0.000 0.558 67 A N 3.342 126.088 122.820 -0.125 0.000 2.316 67 A HA 0.588 4.906 4.320 -0.003 0.000 0.324 67 A C -0.287 177.219 177.584 -0.130 0.000 1.375 67 A CA -0.495 51.461 52.037 -0.135 0.000 0.882 67 A CB 0.620 19.552 19.000 -0.115 0.000 1.152 67 A HN 0.380 nan 8.150 nan 0.000 0.512 68 T N 2.205 116.666 114.554 -0.155 0.000 2.792 68 T HA 0.461 4.810 4.350 -0.003 0.000 0.280 68 T C -0.777 173.829 174.700 -0.158 0.000 0.990 68 T CA -0.123 61.887 62.100 -0.149 0.000 0.960 68 T CB 0.801 69.577 68.868 -0.154 0.000 0.939 68 T HN 0.681 nan 8.240 nan 0.000 0.439 69 D N 1.257 121.549 120.400 -0.180 0.000 2.737 69 D HA -0.136 4.503 4.640 -0.003 0.000 0.238 69 D C -0.115 176.067 176.300 -0.197 0.000 1.157 69 D CA 0.789 54.661 54.000 -0.213 0.000 0.694 69 D CB -0.881 39.821 40.800 -0.164 0.000 1.021 69 D HN 0.420 nan 8.370 nan 0.000 0.420 70 S N -0.527 115.054 115.700 -0.198 0.000 2.621 70 S HA 0.549 5.017 4.470 -0.003 0.000 0.302 70 S C 0.981 175.511 174.600 -0.117 0.000 1.093 70 S CA -0.320 57.791 58.200 -0.147 0.000 1.017 70 S CB 1.522 64.644 63.200 -0.130 0.000 1.077 70 S HN 0.487 nan 8.310 nan 0.000 0.517 71 C N 3.739 123.023 119.300 -0.027 0.000 2.760 71 C HA 0.544 5.002 4.460 -0.003 0.000 0.293 71 C C 0.725 175.875 174.990 0.268 0.000 1.383 71 C CA -0.995 58.112 59.018 0.150 0.000 1.771 71 C CB -2.513 25.297 27.740 0.115 0.000 2.353 71 C HN 0.713 nan 8.230 nan 0.000 0.578 72 I N 0.833 121.512 120.570 0.182 0.000 2.836 72 I HA 0.518 4.686 4.170 -0.003 0.000 0.285 72 I C 0.031 176.442 176.117 0.490 0.000 1.174 72 I CA 0.096 61.593 61.300 0.328 0.000 1.405 72 I CB 0.659 38.770 38.000 0.185 0.000 1.385 72 I HN 0.458 nan 8.210 nan 0.000 0.594 73 M N 2.841 122.757 119.600 0.526 0.000 2.575 73 M HA 0.386 4.865 4.480 -0.003 0.000 0.284 73 M C 0.715 177.049 176.300 0.057 0.000 1.253 73 M CA -0.657 54.807 55.300 0.275 0.000 0.861 73 M CB 1.913 34.573 32.600 0.099 0.000 1.733 73 M HN 0.718 nan 8.290 nan 0.000 0.462 74 S N 1.542 116.958 115.700 -0.473 0.000 2.387 74 S HA -0.182 4.286 4.470 -0.003 0.000 0.230 74 S C 1.699 176.144 174.600 -0.258 0.000 1.035 74 S CA 1.717 59.364 58.200 -0.922 0.000 1.014 74 S CB -1.245 61.496 63.200 -0.765 0.000 0.836 74 S HN 0.860 nan 8.310 nan 0.000 0.466 75 I N -0.274 120.233 120.570 -0.104 0.000 3.018 75 I HA 0.008 4.176 4.170 -0.003 0.000 0.277 75 I C 1.709 177.820 176.117 -0.009 0.000 1.293 75 I CA 1.263 62.543 61.300 -0.033 0.000 1.427 75 I CB -1.090 36.907 38.000 -0.006 0.000 1.091 75 I HN 0.380 nan 8.210 nan 0.000 0.500 76 G N 0.077 108.919 108.800 0.071 0.000 2.850 76 G HA2 0.164 4.122 3.960 -0.003 0.000 0.211 76 G HA3 0.164 4.122 3.960 -0.003 0.000 0.211 76 G C 1.174 175.828 174.900 -0.409 0.000 1.124 76 G CA -0.191 44.812 45.100 -0.161 0.000 0.769 76 G HN 0.462 nan 8.290 nan 0.000 0.535 77 F N 1.216 120.996 119.950 -0.283 0.000 2.494 77 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 77 F C 1.913 177.609 175.800 -0.174 0.000 1.106 77 F CA 0.026 57.932 58.000 -0.157 0.000 1.452 77 F CB 0.255 39.293 39.000 0.063 0.000 1.085 77 F HN 0.058 nan 8.300 nan 0.000 0.569 78 D N -0.614 119.743 120.400 -0.072 0.000 2.309 78 D HA -0.172 4.467 4.640 -0.003 0.000 0.212 78 D C 1.618 177.800 176.300 -0.196 0.000 0.968 78 D CA 1.148 55.083 54.000 -0.108 0.000 0.882 78 D CB -0.386 40.342 40.800 -0.120 0.000 0.918 78 D HN 0.372 nan 8.370 nan 0.000 0.503 79 H N -0.892 117.994 119.070 -0.307 0.000 2.489 79 H HA 0.014 4.568 4.556 -0.003 0.000 0.293 79 H C 1.493 176.804 175.328 -0.029 0.000 1.066 79 H CA 0.754 56.668 56.048 -0.224 0.000 1.305 79 H CB 0.185 29.714 29.762 -0.390 0.000 1.386 79 H HN 0.070 nan 8.280 nan 0.000 0.551 80 M N 0.121 119.776 119.600 0.092 0.000 2.563 80 M HA 0.001 4.479 4.480 -0.003 0.000 0.231 80 M C 1.104 177.454 176.300 0.084 0.000 1.136 80 M CA 0.691 56.057 55.300 0.110 0.000 1.026 80 M CB -0.041 32.604 32.600 0.075 0.000 1.597 80 M HN 0.404 nan 8.290 nan 0.000 0.495 81 E N 0.574 120.811 120.200 0.063 0.000 2.112 81 E HA -0.020 4.329 4.350 -0.003 0.000 0.190 81 E C 1.456 178.084 176.600 0.046 0.000 0.979 81 E CA 0.917 57.350 56.400 0.055 0.000 0.814 81 E CB 0.159 29.886 29.700 0.045 0.000 0.762 81 E HN 0.522 nan 8.360 nan 0.000 0.460 82 G N 0.987 109.816 108.800 0.048 0.000 4.098 82 G HA2 0.290 4.249 3.960 -0.003 0.000 0.300 82 G HA3 0.290 4.249 3.960 -0.003 0.000 0.300 82 G C -0.076 174.843 174.900 0.031 0.000 1.187 82 G CA -0.337 44.783 45.100 0.032 0.000 0.964 82 G HN -0.038 nan 8.290 nan 0.000 0.559 83 L N 1.365 122.611 121.223 0.039 0.000 2.259 83 L HA 0.216 4.555 4.340 -0.003 0.000 0.288 83 L C 1.210 178.057 176.870 -0.040 0.000 1.051 83 L CA -0.691 54.176 54.840 0.044 0.000 0.824 83 L CB 1.559 43.672 42.059 0.090 0.000 1.206 83 L HN 0.215 nan 8.230 nan 0.000 0.429 84 Q N 2.627 122.320 119.800 -0.178 0.000 2.046 84 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 84 Q C 0.582 176.304 176.000 -0.463 0.000 0.975 84 Q CA 1.794 57.290 55.803 -0.511 0.000 0.836 84 Q CB -0.099 27.938 28.738 -1.169 0.000 0.896 84 Q HN 0.654 nan 8.270 nan 0.000 0.428 85 Y N 0.066 120.439 120.300 0.122 0.000 2.658 85 Y HA 0.239 4.787 4.550 -0.003 0.000 0.276 85 Y C 0.261 176.302 175.900 0.234 0.000 1.167 85 Y CA -0.583 57.639 58.100 0.204 0.000 1.230 85 Y CB 0.549 39.187 38.460 0.297 0.000 1.144 85 Y HN -0.240 nan 8.280 nan 0.000 0.529 86 V N 1.138 121.161 119.914 0.181 0.000 2.488 86 V HA 0.071 4.189 4.120 -0.003 0.000 0.277 86 V C 0.594 176.717 176.094 0.049 0.000 1.046 86 V CA 0.175 62.531 62.300 0.094 0.000 0.986 86 V CB 1.492 33.343 31.823 0.046 0.000 0.989 86 V HN 0.420 nan 8.190 nan 0.000 0.475 87 E N 2.462 122.686 120.200 0.039 0.000 2.364 87 E HA 0.206 4.554 4.350 -0.003 0.000 0.203 87 E C 0.015 176.616 176.600 0.001 0.000 0.888 87 E CA 0.166 56.582 56.400 0.028 0.000 0.989 87 E CB 0.681 30.425 29.700 0.073 0.000 0.985 87 E HN 0.616 nan 8.360 nan 0.000 0.499 88 K N 0.767 121.175 120.400 0.012 0.000 2.375 88 K HA 0.608 4.926 4.320 -0.003 0.000 0.249 88 K C -0.992 175.635 176.600 0.045 0.000 0.942 88 K CA -0.496 55.815 56.287 0.040 0.000 0.806 88 K CB 2.704 35.246 32.500 0.069 0.000 1.227 88 K HN -0.114 nan 8.250 nan 0.000 0.430 89 I N 1.658 122.260 120.570 0.053 0.000 2.571 89 I HA 0.290 4.459 4.170 -0.003 0.000 0.289 89 I C -0.858 175.300 176.117 0.067 0.000 1.115 89 I CA -0.637 60.694 61.300 0.052 0.000 1.045 89 I CB 2.243 40.257 38.000 0.023 0.000 1.238 89 I HN 0.410 nan 8.210 nan 0.000 0.424 90 R N 6.953 127.485 120.500 0.052 0.000 2.295 90 R HA 0.644 4.983 4.340 -0.003 0.000 0.324 90 R C -1.530 174.775 176.300 0.009 0.000 0.968 90 R CA -0.596 55.529 56.100 0.041 0.000 0.837 90 R CB 1.021 31.328 30.300 0.013 0.000 1.133 90 R HN 0.587 nan 8.270 nan 0.000 0.450 91 L N 5.239 126.475 121.223 0.022 0.000 2.295 91 L HA 0.443 4.781 4.340 -0.003 0.000 0.281 91 L C -0.696 176.164 176.870 -0.017 0.000 1.018 91 L CA -0.821 54.025 54.840 0.010 0.000 0.841 91 L CB 1.555 43.645 42.059 0.052 0.000 1.218 91 L HN 0.643 nan 8.230 nan 0.000 0.424 92 C N 5.011 124.282 119.300 -0.048 0.000 2.432 92 C HA 0.355 4.813 4.460 -0.003 0.000 0.334 92 C C 0.194 175.126 174.990 -0.097 0.000 1.155 92 C CA -0.802 58.178 59.018 -0.063 0.000 1.335 92 C CB 0.183 27.887 27.740 -0.059 0.000 1.964 92 C HN 0.953 nan 8.230 nan 0.000 0.444 93 K N 3.902 124.243 120.400 -0.098 0.000 3.419 93 K HA -0.177 4.141 4.320 -0.003 0.000 0.272 93 K C -0.491 175.951 176.600 -0.263 0.000 0.973 93 K CA 0.642 56.839 56.287 -0.150 0.000 0.749 93 K CB -1.795 30.617 32.500 -0.146 0.000 1.403 93 K HN 0.770 nan 8.250 nan 0.000 0.456 94 C N 1.843 121.023 119.300 -0.199 0.000 2.294 94 C HA 0.230 4.688 4.460 -0.003 0.000 0.319 94 C C 1.640 176.523 174.990 -0.177 0.000 1.164 94 C CA -1.051 57.828 59.018 -0.232 0.000 1.497 94 C CB -0.029 27.662 27.740 -0.082 0.000 2.061 94 C HN 0.539 nan 8.230 nan 0.000 0.438 95 H N 1.169 120.068 119.070 -0.286 0.000 2.394 95 H HA -0.154 4.400 4.556 -0.002 0.000 0.297 95 H C 0.901 176.092 175.328 -0.227 0.000 1.113 95 H CA 1.955 57.797 56.048 -0.343 0.000 1.277 95 H CB -0.071 29.344 29.762 -0.577 0.000 1.370 95 H HN 0.761 nan 8.280 nan 0.000 0.506 96 Y N -0.433 119.955 120.300 0.146 0.000 2.493 96 Y HA 0.199 4.747 4.550 -0.003 0.000 0.275 96 Y C 0.448 176.393 175.900 0.075 0.000 1.183 96 Y CA -0.756 57.406 58.100 0.102 0.000 1.258 96 Y CB 0.340 38.856 38.460 0.093 0.000 1.108 96 Y HN -0.036 nan 8.280 nan 0.000 0.521 97 I N 2.382 123.061 120.570 0.182 0.000 2.315 97 I HA 0.267 4.435 4.170 -0.003 0.000 0.291 97 I C 0.028 176.213 176.117 0.113 0.000 1.006 97 I CA -1.093 60.301 61.300 0.157 0.000 1.265 97 I CB 0.443 38.539 38.000 0.160 0.000 1.387 97 I HN 0.243 nan 8.210 nan 0.000 0.475 98 E N 3.708 123.962 120.200 0.090 0.000 2.391 98 E HA 0.376 4.724 4.350 -0.003 0.000 0.256 98 E C 0.087 176.723 176.600 0.060 0.000 0.975 98 E CA -0.623 55.818 56.400 0.069 0.000 0.881 98 E CB 0.214 29.948 29.700 0.056 0.000 1.728 98 E HN 0.178 nan 8.360 nan 0.000 0.446 99 D N 0.171 120.599 120.400 0.046 0.000 2.239 99 D HA -0.147 4.491 4.640 -0.003 0.000 0.202 99 D C 1.651 177.969 176.300 0.031 0.000 0.993 99 D CA 2.007 56.031 54.000 0.039 0.000 0.874 99 D CB -0.512 40.304 40.800 0.026 0.000 0.922 99 D HN 0.602 nan 8.370 nan 0.000 0.464 100 G N 0.158 108.966 108.800 0.014 0.000 2.404 100 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.215 100 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.215 100 G C 1.965 176.860 174.900 -0.007 0.000 1.174 100 G CA 0.908 46.003 45.100 -0.009 0.000 0.780 100 G HN 0.335 nan 8.290 nan 0.000 0.537 101 C N 0.578 119.869 119.300 -0.015 0.000 2.442 101 C HA 0.015 4.474 4.460 -0.003 0.000 0.279 101 C C 2.911 178.035 174.990 0.224 0.000 1.237 101 C CA 0.664 59.696 59.018 0.023 0.000 1.722 101 C CB -1.205 26.577 27.740 0.071 0.000 2.056 101 C HN 0.420 nan 8.230 nan 0.000 0.469 102 L N 0.539 121.873 121.223 0.185 0.000 2.013 102 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 102 L C 2.579 179.520 176.870 0.119 0.000 1.073 102 L CA 1.921 56.868 54.840 0.178 0.000 0.753 102 L CB -1.002 41.134 42.059 0.130 0.000 0.890 102 L HN 0.437 nan 8.230 nan 0.000 0.432 103 E N -0.105 120.137 120.200 0.071 0.000 2.051 103 E HA -0.242 4.107 4.350 -0.003 0.000 0.192 103 E C 2.301 178.926 176.600 0.042 0.000 0.991 103 E CA 1.202 57.618 56.400 0.026 0.000 0.799 103 E CB -0.051 29.655 29.700 0.011 0.000 0.748 103 E HN 0.227 nan 8.360 nan 0.000 0.449 104 R N 0.341 120.893 120.500 0.087 0.000 2.096 104 R HA -0.185 4.153 4.340 -0.003 0.000 0.240 104 R C 2.288 178.697 176.300 0.183 0.000 1.139 104 R CA 1.378 57.553 56.100 0.124 0.000 0.952 104 R CB -0.330 30.059 30.300 0.149 0.000 0.854 104 R HN 0.177 nan 8.270 nan 0.000 0.436 105 L N 0.307 121.698 121.223 0.279 0.000 1.970 105 L HA -0.235 4.104 4.340 -0.003 0.000 0.212 105 L C 2.656 179.653 176.870 0.212 0.000 1.071 105 L CA 1.827 56.855 54.840 0.315 0.000 0.751 105 L CB -0.708 41.589 42.059 0.397 0.000 0.889 105 L HN 0.420 nan 8.230 nan 0.000 0.432 106 S N -0.776 114.898 115.700 -0.043 0.000 2.444 106 S HA -0.273 4.196 4.470 -0.003 0.000 0.244 106 S C 1.680 176.124 174.600 -0.259 0.000 1.025 106 S CA 1.441 59.366 58.200 -0.460 0.000 0.995 106 S CB -0.268 62.733 63.200 -0.332 0.000 0.781 106 S HN 0.473 nan 8.310 nan 0.000 0.496 107 Q N 0.134 119.878 119.800 -0.093 0.000 2.247 107 Q HA 0.403 4.741 4.340 -0.003 0.000 0.204 107 Q C -0.243 175.759 176.000 0.004 0.000 0.872 107 Q CA -0.014 55.733 55.803 -0.094 0.000 0.951 107 Q CB 0.299 28.982 28.738 -0.093 0.000 1.099 107 Q HN 0.584 nan 8.270 nan 0.000 0.501 108 L N 1.401 122.678 121.223 0.091 0.000 2.278 108 L HA 0.114 4.452 4.340 -0.003 0.000 0.287 108 L C 1.606 178.555 176.870 0.132 0.000 1.072 108 L CA -0.093 54.818 54.840 0.119 0.000 0.819 108 L CB 0.760 42.915 42.059 0.160 0.000 1.176 108 L HN 0.074 nan 8.230 nan 0.000 0.435 109 E N 2.416 122.663 120.200 0.080 0.000 2.017 109 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 109 E C 1.720 178.372 176.600 0.086 0.000 0.997 109 E CA 1.634 58.080 56.400 0.076 0.000 0.804 109 E CB 0.041 29.767 29.700 0.043 0.000 0.757 109 E HN 0.842 nan 8.360 nan 0.000 0.448 110 N N 1.515 120.248 118.700 0.056 0.000 2.096 110 N HA -0.248 4.490 4.740 -0.003 0.000 0.195 110 N C 1.842 177.380 175.510 0.046 0.000 1.017 110 N CA 1.533 54.599 53.050 0.026 0.000 0.870 110 N CB -0.809 37.680 38.487 0.003 0.000 1.024 110 N HN 0.245 nan 8.380 nan 0.000 0.434 111 L N 0.070 121.356 121.223 0.105 0.000 2.217 111 L HA -0.037 4.302 4.340 -0.003 0.000 0.211 111 L C 2.548 179.506 176.870 0.147 0.000 1.107 111 L CA 0.817 55.719 54.840 0.102 0.000 0.783 111 L CB -0.339 41.834 42.059 0.189 0.000 0.919 111 L HN 0.248 nan 8.230 nan 0.000 0.442 112 Q N -0.223 119.761 119.800 0.306 0.000 2.167 112 Q HA -0.171 4.168 4.340 -0.003 0.000 0.202 112 Q C 2.046 178.173 176.000 0.210 0.000 0.970 112 Q CA 0.977 57.028 55.803 0.414 0.000 0.855 112 Q CB 0.027 28.952 28.738 0.313 0.000 0.911 112 Q HN 0.399 nan 8.270 nan 0.000 0.438 113 K N 0.664 121.136 120.400 0.120 0.000 1.965 113 K HA -0.156 4.162 4.320 -0.003 0.000 0.214 113 K C 2.516 179.145 176.600 0.047 0.000 1.046 113 K CA 1.885 58.214 56.287 0.071 0.000 0.944 113 K CB -0.191 32.330 32.500 0.035 0.000 0.726 113 K HN 0.229 nan 8.250 nan 0.000 0.441 114 S N 0.787 116.497 115.700 0.016 0.000 2.355 114 S HA -0.053 4.416 4.470 -0.003 0.000 0.222 114 S C 1.196 175.784 174.600 -0.021 0.000 1.031 114 S CA 0.447 58.655 58.200 0.013 0.000 0.993 114 S CB -0.223 62.990 63.200 0.020 0.000 0.859 114 S HN 0.115 nan 8.310 nan 0.000 0.453 115 M N 1.970 121.495 119.600 -0.126 0.000 2.290 115 M HA 0.142 4.620 4.480 -0.003 0.000 0.356 115 M C 0.455 176.701 176.300 -0.091 0.000 1.448 115 M CA 0.446 55.614 55.300 -0.219 0.000 0.993 115 M CB 0.062 32.261 32.600 -0.668 0.000 1.934 115 M HN 0.386 nan 8.290 nan 0.000 0.461 116 L N 0.980 122.183 121.223 -0.034 0.000 2.766 116 L HA 0.315 4.654 4.340 -0.003 0.000 0.241 116 L C 0.234 177.144 176.870 0.068 0.000 1.080 116 L CA 0.192 55.049 54.840 0.028 0.000 0.909 116 L CB 0.361 42.445 42.059 0.042 0.000 1.277 116 L HN 0.614 nan 8.230 nan 0.000 0.510 117 E N 0.807 121.047 120.200 0.066 0.000 2.314 117 E HA 0.686 5.035 4.350 -0.003 0.000 0.272 117 E C -1.305 175.372 176.600 0.128 0.000 0.884 117 E CA -0.372 56.129 56.400 0.168 0.000 0.753 117 E CB 3.198 33.003 29.700 0.175 0.000 1.213 117 E HN -0.011 nan 8.360 nan 0.000 0.432 118 M N 1.799 121.498 119.600 0.164 0.000 2.471 118 M HA 0.375 4.854 4.480 -0.003 0.000 0.284 118 M C -2.169 174.210 176.300 0.131 0.000 1.203 118 M CA -0.222 55.149 55.300 0.118 0.000 0.915 118 M CB 2.147 34.793 32.600 0.076 0.000 1.734 118 M HN 0.418 nan 8.290 nan 0.000 0.485 119 E N 4.593 124.878 120.200 0.143 0.000 2.275 119 E HA 0.557 4.905 4.350 -0.003 0.000 0.270 119 E C -1.458 175.169 176.600 0.046 0.000 0.882 119 E CA -0.653 55.834 56.400 0.146 0.000 0.758 119 E CB 2.759 32.662 29.700 0.338 0.000 1.195 119 E HN 0.621 nan 8.360 nan 0.000 0.419 120 I N 3.881 124.421 120.570 -0.049 0.000 2.437 120 I HA 0.340 4.509 4.170 -0.003 0.000 0.279 120 I C -0.837 175.199 176.117 -0.135 0.000 1.028 120 I CA -0.316 60.952 61.300 -0.053 0.000 1.142 120 I CB 0.803 38.794 38.000 -0.015 0.000 1.266 120 I HN 0.410 nan 8.210 nan 0.000 0.461 121 I N 4.995 125.503 120.570 -0.102 0.000 2.382 121 I HA 0.247 4.415 4.170 -0.003 0.000 0.286 121 I C 0.376 176.446 176.117 -0.079 0.000 1.002 121 I CA -0.393 60.830 61.300 -0.129 0.000 1.135 121 I CB 1.642 39.592 38.000 -0.084 0.000 1.288 121 I HN 0.530 nan 8.210 nan 0.000 0.448 122 S N 3.250 118.904 115.700 -0.077 0.000 3.628 122 S HA -0.174 4.295 4.470 -0.003 0.000 0.373 122 S C -0.226 174.357 174.600 -0.028 0.000 0.968 122 S CA 0.142 58.316 58.200 -0.044 0.000 1.215 122 S CB -1.181 61.997 63.200 -0.037 0.000 0.912 122 S HN 0.699 nan 8.310 nan 0.000 0.495 123 C N 1.289 120.578 119.300 -0.019 0.000 2.239 123 C HA 0.544 5.002 4.460 -0.003 0.000 0.323 123 C C 2.130 177.133 174.990 0.021 0.000 1.205 123 C CA -0.470 58.552 59.018 0.007 0.000 1.584 123 C CB 0.016 27.765 27.740 0.016 0.000 2.201 123 C HN 0.842 nan 8.230 nan 0.000 0.475 124 G N 2.848 111.670 108.800 0.037 0.000 2.418 124 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.217 124 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.217 124 G C 1.068 175.985 174.900 0.028 0.000 1.158 124 G CA 0.743 45.860 45.100 0.027 0.000 0.771 124 G HN 0.778 nan 8.290 nan 0.000 0.545 125 N N -0.398 118.327 118.700 0.042 0.000 2.515 125 N HA 0.186 4.924 4.740 -0.003 0.000 0.191 125 N C -0.042 175.493 175.510 0.041 0.000 1.182 125 N CA -0.164 52.911 53.050 0.042 0.000 0.879 125 N CB 0.700 39.221 38.487 0.057 0.000 0.984 125 N HN 0.154 nan 8.380 nan 0.000 0.453 126 V N 0.572 120.509 119.914 0.038 0.000 2.644 126 V HA 0.410 4.528 4.120 -0.003 0.000 0.295 126 V C 0.615 176.726 176.094 0.028 0.000 1.053 126 V CA -0.304 62.020 62.300 0.039 0.000 0.987 126 V CB 1.496 33.346 31.823 0.045 0.000 1.006 126 V HN 0.362 nan 8.190 nan 0.000 0.472 127 T N -0.562 114.010 114.554 0.029 0.000 2.838 127 T HA 0.356 4.704 4.350 -0.003 0.000 0.292 127 T C 0.468 175.181 174.700 0.021 0.000 1.113 127 T CA -0.500 61.612 62.100 0.021 0.000 1.008 127 T CB 1.541 70.418 68.868 0.015 0.000 1.259 127 T HN 0.448 nan 8.240 nan 0.000 0.520 128 D N 0.464 120.872 120.400 0.013 0.000 2.157 128 D HA -0.174 4.465 4.640 -0.003 0.000 0.191 128 D C 1.852 178.152 176.300 -0.002 0.000 1.004 128 D CA 2.028 56.032 54.000 0.005 0.000 0.854 128 D CB -0.154 40.644 40.800 -0.005 0.000 0.936 128 D HN 0.731 nan 8.370 nan 0.000 0.446 129 K N 0.245 120.646 120.400 0.001 0.000 2.020 129 K HA -0.152 4.166 4.320 -0.003 0.000 0.212 129 K C 2.148 178.752 176.600 0.007 0.000 1.050 129 K CA 1.857 58.144 56.287 -0.000 0.000 0.929 129 K CB -0.570 31.933 32.500 0.004 0.000 0.714 129 K HN 0.195 nan 8.250 nan 0.000 0.443 130 G N 1.605 110.419 108.800 0.023 0.000 2.524 130 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.215 130 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.215 130 G C 1.352 176.284 174.900 0.053 0.000 1.239 130 G CA 1.072 46.196 45.100 0.040 0.000 0.798 130 G HN 0.214 nan 8.290 nan 0.000 0.557 131 I N 1.776 122.388 120.570 0.071 0.000 2.345 131 I HA -0.265 3.904 4.170 -0.003 0.000 0.228 131 I C 2.817 178.998 176.117 0.105 0.000 0.960 131 I CA 1.283 62.655 61.300 0.121 0.000 1.262 131 I CB -1.321 36.748 38.000 0.115 0.000 0.969 131 I HN 0.107 nan 8.210 nan 0.000 0.385 132 I N 0.984 121.526 120.570 -0.047 0.000 2.236 132 I HA -0.281 3.887 4.170 -0.003 0.000 0.249 132 I C 2.640 178.672 176.117 -0.140 0.000 1.102 132 I CA 1.696 62.854 61.300 -0.238 0.000 1.365 132 I CB -1.932 35.955 38.000 -0.189 0.000 1.051 132 I HN 0.279 nan 8.210 nan 0.000 0.420 133 A N 0.331 123.103 122.820 -0.080 0.000 2.194 133 A HA -0.134 4.185 4.320 -0.003 0.000 0.220 133 A C 2.274 179.711 177.584 -0.246 0.000 1.162 133 A CA 1.034 52.989 52.037 -0.137 0.000 0.674 133 A CB -0.800 18.173 19.000 -0.045 0.000 0.789 133 A HN 0.490 nan 8.150 nan 0.000 0.470 134 L N -0.385 120.795 121.223 -0.072 0.000 2.554 134 L HA -0.057 4.281 4.340 -0.003 0.000 0.226 134 L C 2.366 179.299 176.870 0.105 0.000 1.137 134 L CA 0.672 55.511 54.840 -0.002 0.000 0.863 134 L CB -0.642 41.610 42.059 0.321 0.000 0.985 134 L HN 0.744 nan 8.230 nan 0.000 0.451 135 H N -1.170 117.961 119.070 0.102 0.000 2.456 135 H HA -0.189 4.366 4.556 -0.003 0.000 0.296 135 H C 1.288 176.575 175.328 -0.068 0.000 1.079 135 H CA 1.097 57.200 56.048 0.092 0.000 1.322 135 H CB -0.338 29.331 29.762 -0.154 0.000 1.388 135 H HN 0.448 nan 8.280 nan 0.000 0.538 136 H N 0.094 118.909 119.070 -0.425 0.000 2.568 136 H HA -0.037 4.517 4.556 -0.003 0.000 0.281 136 H C -0.174 175.115 175.328 -0.064 0.000 1.028 136 H CA 0.283 56.179 56.048 -0.253 0.000 1.199 136 H CB -0.278 29.242 29.762 -0.404 0.000 1.352 136 H HN 0.271 nan 8.280 nan 0.000 0.605 137 F N 2.491 122.532 119.950 0.152 0.000 2.499 137 F HA 0.162 4.687 4.527 -0.003 0.000 0.353 137 F C 1.779 177.655 175.800 0.126 0.000 1.196 137 F CA -0.915 57.163 58.000 0.130 0.000 1.244 137 F CB 0.100 39.167 39.000 0.112 0.000 1.577 137 F HN 0.128 nan 8.300 nan 0.000 0.614 138 R N -0.025 120.654 120.500 0.298 0.000 2.117 138 R HA -0.182 4.156 4.340 -0.003 0.000 0.243 138 R C 0.558 176.961 176.300 0.172 0.000 1.143 138 R CA 1.591 57.816 56.100 0.208 0.000 0.968 138 R CB -0.234 30.166 30.300 0.166 0.000 0.863 138 R HN 0.234 nan 8.270 nan 0.000 0.444 139 N N 0.771 119.569 118.700 0.163 0.000 2.314 139 N HA 0.078 4.817 4.740 -0.003 0.000 0.200 139 N C -0.465 175.103 175.510 0.097 0.000 1.135 139 N CA -0.094 53.023 53.050 0.111 0.000 0.835 139 N CB 0.268 38.809 38.487 0.089 0.000 0.989 139 N HN 0.121 nan 8.380 nan 0.000 0.478 140 L N 1.470 122.766 121.223 0.122 0.000 2.361 140 L HA 0.102 4.441 4.340 -0.003 0.000 0.278 140 L C 1.148 178.062 176.870 0.075 0.000 1.113 140 L CA 0.284 55.180 54.840 0.093 0.000 0.849 140 L CB 0.710 42.845 42.059 0.127 0.000 1.155 140 L HN -0.169 nan 8.230 nan 0.000 0.452 141 K N 4.832 125.283 120.400 0.084 0.000 2.354 141 K HA 0.125 4.444 4.320 -0.003 0.000 0.194 141 K C -0.840 175.852 176.600 0.154 0.000 1.038 141 K CA 0.303 56.647 56.287 0.095 0.000 1.052 141 K CB 0.471 33.023 32.500 0.087 0.000 0.861 141 K HN 0.585 nan 8.250 nan 0.000 0.535 142 Y N 0.141 120.429 120.300 -0.020 0.000 2.436 142 Y HA 0.436 4.985 4.550 -0.003 0.000 0.327 142 Y C -2.105 173.787 175.900 -0.013 0.000 1.138 142 Y CA -1.560 56.528 58.100 -0.020 0.000 1.042 142 Y CB 1.432 39.887 38.460 -0.009 0.000 1.302 142 Y HN -0.130 nan 8.280 nan 0.000 0.439 143 L N 8.059 128.833 121.223 -0.748 0.000 2.528 143 L HA 0.544 4.882 4.340 -0.003 0.000 0.267 143 L C -2.557 174.030 176.870 -0.471 0.000 0.961 143 L CA -0.607 53.937 54.840 -0.492 0.000 0.866 143 L CB 1.363 43.204 42.059 -0.363 0.000 1.248 143 L HN 0.549 nan 8.230 nan 0.000 0.404 144 F N 6.327 125.996 119.950 -0.468 0.000 2.402 144 F HA 0.765 5.291 4.527 -0.002 0.000 0.355 144 F C -1.546 174.186 175.800 -0.113 0.000 1.123 144 F CA -1.091 56.738 58.000 -0.285 0.000 1.021 144 F CB 1.028 39.946 39.000 -0.137 0.000 1.160 144 F HN 0.374 nan 8.300 nan 0.000 0.451 145 L N 5.192 126.188 121.223 -0.379 0.000 2.342 145 L HA 0.829 5.167 4.340 -0.003 0.000 0.271 145 L C -0.260 176.289 176.870 -0.535 0.000 1.008 145 L CA -0.911 53.693 54.840 -0.393 0.000 0.818 145 L CB 1.874 43.845 42.059 -0.146 0.000 1.296 145 L HN 0.664 nan 8.230 nan 0.000 0.427 146 S N 0.153 115.584 115.700 -0.449 0.000 2.558 146 S HA 0.337 4.805 4.470 -0.003 0.000 0.277 146 S C -1.011 173.476 174.600 -0.189 0.000 1.143 146 S CA -0.674 57.319 58.200 -0.344 0.000 0.865 146 S CB 1.502 64.384 63.200 -0.530 0.000 1.102 146 S HN 0.798 nan 8.310 nan 0.000 0.454 147 D N 1.309 121.647 120.400 -0.103 0.000 2.886 147 D HA -0.167 4.472 4.640 -0.003 0.000 0.221 147 D C -0.825 175.442 176.300 -0.055 0.000 1.227 147 D CA 1.173 55.137 54.000 -0.059 0.000 0.746 147 D CB -1.307 39.466 40.800 -0.045 0.000 0.935 147 D HN 0.595 nan 8.370 nan 0.000 0.399 148 L N 2.749 123.944 121.223 -0.046 0.000 2.495 148 L HA 0.278 4.616 4.340 -0.003 0.000 0.248 148 L C -1.143 175.718 176.870 -0.015 0.000 1.229 148 L CA -1.566 53.255 54.840 -0.031 0.000 0.942 148 L CB 1.466 43.503 42.059 -0.037 0.000 1.242 148 L HN 0.054 nan 8.230 nan 0.000 0.484 149 P HA -0.121 nan 4.420 nan 0.000 0.223 149 P C 1.175 178.474 177.300 -0.001 0.000 1.144 149 P CA 0.816 63.914 63.100 -0.004 0.000 0.783 149 P CB 0.314 32.012 31.700 -0.003 0.000 0.771 150 G N -0.409 108.393 108.800 0.002 0.000 3.383 150 G HA2 0.262 4.221 3.960 -0.003 0.000 0.251 150 G HA3 0.262 4.221 3.960 -0.003 0.000 0.251 150 G C 0.014 174.918 174.900 0.007 0.000 1.203 150 G CA 0.004 45.108 45.100 0.006 0.000 0.852 150 G HN 0.156 nan 8.290 nan 0.000 0.531 151 V N 0.290 120.206 119.914 0.004 0.000 2.540 151 V HA 0.472 4.591 4.120 -0.003 0.000 0.302 151 V C 0.160 176.256 176.094 0.004 0.000 1.035 151 V CA -0.697 61.606 62.300 0.006 0.000 0.873 151 V CB 2.081 33.908 31.823 0.007 0.000 0.992 151 V HN 0.017 nan 8.190 nan 0.000 0.428 152 K N 1.678 122.081 120.400 0.005 0.000 2.362 152 K HA 0.319 4.638 4.320 -0.003 0.000 0.203 152 K C 0.284 176.886 176.600 0.004 0.000 1.198 152 K CA 0.535 56.824 56.287 0.003 0.000 0.908 152 K CB 0.599 33.100 32.500 0.002 0.000 1.236 152 K HN 0.688 nan 8.250 nan 0.000 0.487 153 E N 2.216 122.418 120.200 0.003 0.000 2.267 153 E HA 0.093 4.442 4.350 -0.003 0.000 0.241 153 E C 0.516 177.121 176.600 0.009 0.000 0.950 153 E CA -0.199 56.203 56.400 0.003 0.000 0.776 153 E CB 1.122 30.821 29.700 -0.002 0.000 1.207 153 E HN 0.166 nan 8.360 nan 0.000 0.436 154 K N 1.929 122.338 120.400 0.014 0.000 1.991 154 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 154 K C 0.992 177.610 176.600 0.030 0.000 1.045 154 K CA 0.852 57.154 56.287 0.025 0.000 0.937 154 K CB 0.001 32.517 32.500 0.025 0.000 0.720 154 K HN 0.016 nan 8.250 nan 0.000 0.438 155 E N 1.449 121.663 120.200 0.024 0.000 2.149 155 E HA -0.304 4.045 4.350 -0.003 0.000 0.215 155 E C 2.409 179.021 176.600 0.020 0.000 1.055 155 E CA 3.168 59.582 56.400 0.023 0.000 0.870 155 E CB -0.857 28.852 29.700 0.015 0.000 0.764 155 E HN 0.606 nan 8.360 nan 0.000 0.463 156 K N 0.569 120.974 120.400 0.008 0.000 2.147 156 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 156 K C 2.111 178.701 176.600 -0.016 0.000 1.049 156 K CA 1.631 57.913 56.287 -0.008 0.000 0.936 156 K CB -0.834 31.656 32.500 -0.016 0.000 0.722 156 K HN 0.238 nan 8.250 nan 0.000 0.446 157 I N 0.552 121.127 120.570 0.008 0.000 2.406 157 I HA -0.184 3.985 4.170 -0.003 0.000 0.249 157 I C 2.224 178.411 176.117 0.116 0.000 1.122 157 I CA 0.712 62.025 61.300 0.022 0.000 1.431 157 I CB 0.091 38.140 38.000 0.082 0.000 1.087 157 I HN 0.133 nan 8.210 nan 0.000 0.424 158 V N 0.141 120.123 119.914 0.113 0.000 2.392 158 V HA -0.279 3.840 4.120 -0.003 0.000 0.249 158 V C 2.429 178.588 176.094 0.107 0.000 1.059 158 V CA 1.531 63.909 62.300 0.131 0.000 1.051 158 V CB -0.784 31.087 31.823 0.080 0.000 0.658 158 V HN 0.409 nan 8.190 nan 0.000 0.455 159 Q N 0.281 120.110 119.800 0.048 0.000 2.049 159 Q HA 0.010 4.348 4.340 -0.003 0.000 0.198 159 Q C 2.484 178.477 176.000 -0.013 0.000 0.971 159 Q CA 1.984 57.797 55.803 0.017 0.000 0.833 159 Q CB -1.057 27.679 28.738 -0.004 0.000 0.896 159 Q HN 0.610 nan 8.270 nan 0.000 0.434 160 A N -0.266 122.511 122.820 -0.072 0.000 1.948 160 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 160 A C 1.847 179.327 177.584 -0.173 0.000 1.177 160 A CA 1.437 53.366 52.037 -0.180 0.000 0.636 160 A CB -0.637 18.185 19.000 -0.297 0.000 0.815 160 A HN 0.290 nan 8.150 nan 0.000 0.449 161 F N -0.394 119.550 119.950 -0.011 0.000 2.262 161 F HA 0.066 4.591 4.527 -0.003 0.000 0.292 161 F C 2.091 177.889 175.800 -0.004 0.000 1.081 161 F CA 1.174 59.175 58.000 0.001 0.000 1.355 161 F CB -0.481 38.530 39.000 0.019 0.000 1.069 161 F HN 0.229 nan 8.300 nan 0.000 0.506 162 K N 0.740 121.253 120.400 0.188 0.000 2.049 162 K HA -0.276 4.043 4.320 -0.003 0.000 0.219 162 K C 1.849 178.488 176.600 0.064 0.000 1.056 162 K CA 2.744 59.090 56.287 0.100 0.000 0.946 162 K CB -0.961 31.578 32.500 0.065 0.000 0.723 162 K HN 0.334 nan 8.250 nan 0.000 0.453 163 T N -2.981 111.591 114.554 0.029 0.000 3.088 163 T HA 0.060 4.409 4.350 -0.003 0.000 0.259 163 T C 1.639 176.329 174.700 -0.018 0.000 1.122 163 T CA 0.879 62.977 62.100 -0.003 0.000 1.095 163 T CB -0.105 68.745 68.868 -0.030 0.000 0.930 163 T HN 0.361 nan 8.240 nan 0.000 0.508 164 S N 0.272 115.966 115.700 -0.009 0.000 2.619 164 S HA 0.414 4.882 4.470 -0.003 0.000 0.238 164 S C 0.365 175.001 174.600 0.060 0.000 1.068 164 S CA -0.643 57.533 58.200 -0.041 0.000 0.926 164 S CB -0.025 63.047 63.200 -0.213 0.000 0.864 164 S HN 0.392 nan 8.310 nan 0.000 0.493 165 L N 2.230 123.540 121.223 0.144 0.000 2.470 165 L HA 0.466 4.804 4.340 -0.003 0.000 0.253 165 L C -2.542 174.396 176.870 0.113 0.000 1.163 165 L CA -1.759 53.171 54.840 0.150 0.000 0.932 165 L CB 2.083 44.267 42.059 0.208 0.000 1.213 165 L HN 0.008 nan 8.230 nan 0.000 0.485 166 P HA -0.082 nan 4.420 nan 0.000 0.220 166 P C 1.326 178.658 177.300 0.053 0.000 1.152 166 P CA 0.729 63.867 63.100 0.062 0.000 0.812 166 P CB 0.327 32.054 31.700 0.046 0.000 0.792 167 S N -1.209 114.523 115.700 0.053 0.000 2.754 167 S HA 0.091 4.559 4.470 -0.003 0.000 0.223 167 S C 0.475 175.101 174.600 0.044 0.000 0.951 167 S CA -0.349 57.879 58.200 0.046 0.000 0.954 167 S CB -1.250 61.978 63.200 0.046 0.000 0.780 167 S HN -0.021 nan 8.310 nan 0.000 0.509 168 L N 2.465 123.708 121.223 0.034 0.000 2.281 168 L HA 0.407 4.745 4.340 -0.003 0.000 0.285 168 L C 0.087 176.951 176.870 -0.010 0.000 1.074 168 L CA -0.131 54.708 54.840 -0.001 0.000 0.817 168 L CB 0.949 42.965 42.059 -0.073 0.000 1.168 168 L HN 0.205 nan 8.230 nan 0.000 0.434 169 E N 5.122 125.338 120.200 0.026 0.000 2.223 169 E HA 0.213 4.561 4.350 -0.003 0.000 0.282 169 E C -1.371 175.188 176.600 -0.068 0.000 1.046 169 E CA -0.516 55.913 56.400 0.048 0.000 0.857 169 E CB 1.040 30.841 29.700 0.170 0.000 1.055 169 E HN 0.616 nan 8.360 nan 0.000 0.409 170 L N 3.983 125.156 121.223 -0.083 0.000 2.417 170 L HA 0.347 4.685 4.340 -0.003 0.000 0.259 170 L C -0.555 176.277 176.870 -0.063 0.000 1.023 170 L CA -0.262 54.479 54.840 -0.164 0.000 0.901 170 L CB 0.690 42.663 42.059 -0.144 0.000 1.227 170 L HN 0.383 nan 8.230 nan 0.000 0.454 171 K N 5.274 125.640 120.400 -0.058 0.000 2.383 171 K HA 0.485 4.804 4.320 -0.003 0.000 0.286 171 K C -0.746 175.970 176.600 0.193 0.000 1.051 171 K CA 0.012 56.372 56.287 0.121 0.000 0.974 171 K CB 0.123 32.729 32.500 0.176 0.000 0.968 171 K HN 0.648 nan 8.250 nan 0.000 0.475 172 L N 1.968 123.272 121.223 0.134 0.000 2.322 172 L HA 0.441 4.780 4.340 -0.003 0.000 0.279 172 L C -0.395 176.540 176.870 0.108 0.000 1.036 172 L CA -0.584 54.307 54.840 0.085 0.000 0.807 172 L CB 2.063 44.153 42.059 0.053 0.000 1.226 172 L HN 0.880 nan 8.230 nan 0.000 0.433 173 D N 2.949 123.368 120.400 0.032 0.000 3.100 173 D HA 0.336 4.974 4.640 -0.003 0.000 0.350 173 D C -0.739 175.554 176.300 -0.011 0.000 1.310 173 D CA -0.078 53.946 54.000 0.040 0.000 0.741 173 D CB 0.242 41.099 40.800 0.096 0.000 1.248 173 D HN 0.214 nan 8.370 nan 0.000 0.527 174 L N -0.071 121.150 121.223 -0.005 0.000 2.331 174 L HA 0.670 5.009 4.340 -0.003 0.000 0.268 174 L C 1.355 178.227 176.870 0.003 0.000 1.015 174 L CA -1.181 53.653 54.840 -0.011 0.000 0.807 174 L CB 0.636 42.688 42.059 -0.012 0.000 1.293 174 L HN -0.030 nan 8.230 nan 0.000 0.451 175 K N 0.000 120.400 120.400 0.000 0.000 2.780 175 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 175 K CA 0.000 56.290 56.287 0.004 0.000 0.838 175 K CB 0.000 32.501 32.500 0.002 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543