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_C 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 0.000 176.258 175.800 0.763 0.000 0.967 1 F CA 0.000 58.279 58.000 0.465 0.000 1.383 1 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 2 W N 2.613 123.957 121.300 0.072 0.000 4.803 2 W HA -0.313 4.348 4.660 0.002 0.000 0.322 2 W C 0.926 177.203 176.519 -0.404 0.000 1.138 2 W CA 0.573 57.873 57.345 -0.075 0.000 0.818 2 W CB -1.419 28.028 29.460 -0.022 0.000 2.182 2 W HN 1.076 nan 8.180 nan 0.000 1.608 3 G N -1.886 106.782 108.800 -0.220 0.000 3.941 3 G HA2 0.050 4.011 3.960 0.001 0.000 0.222 3 G HA3 0.050 4.011 3.960 0.001 0.000 0.222 3 G C 0.285 175.096 174.900 -0.149 0.000 1.118 3 G CA 0.128 45.009 45.100 -0.365 0.000 0.880 3 G HN 0.421 nan 8.290 nan 0.000 0.546 4 W N 1.101 122.313 121.300 -0.147 0.000 2.465 4 W HA 0.147 4.807 4.660 0.001 0.000 0.268 4 W C 1.263 177.759 176.519 -0.038 0.000 1.242 4 W CA 0.317 57.633 57.345 -0.048 0.000 1.248 4 W CB -0.258 29.216 29.460 0.022 0.000 1.118 4 W HN -0.046 nan 8.180 nan 0.000 0.587 5 L N 2.069 122.790 121.223 -0.838 0.000 2.081 5 L HA -0.270 4.070 4.340 0.001 0.000 0.212 5 L C 2.015 178.683 176.870 -0.337 0.000 1.080 5 L CA 2.144 56.554 54.840 -0.718 0.000 0.754 5 L CB -2.017 39.541 42.059 -0.836 0.000 0.893 5 L HN 0.178 nan 8.230 nan 0.000 0.433 6 N N 0.475 118.998 118.700 -0.295 0.000 2.018 6 N HA -0.189 4.552 4.740 0.001 0.000 0.196 6 N C 1.926 177.411 175.510 -0.042 0.000 1.043 6 N CA 1.914 54.846 53.050 -0.197 0.000 0.856 6 N CB -0.366 37.963 38.487 -0.264 0.000 1.042 6 N HN 0.356 nan 8.380 nan 0.000 0.423 7 A N 0.294 123.111 122.820 -0.005 0.000 1.908 7 A HA -0.119 4.202 4.320 0.001 0.000 0.218 7 A C 2.472 180.124 177.584 0.114 0.000 1.181 7 A CA 1.511 53.586 52.037 0.064 0.000 0.627 7 A CB -0.919 18.142 19.000 0.101 0.000 0.818 7 A HN 0.129 nan 8.150 nan 0.000 0.445 8 V N -1.314 118.678 119.914 0.131 0.000 2.223 8 V HA -0.256 3.865 4.120 0.001 0.000 0.244 8 V C 2.234 178.466 176.094 0.231 0.000 1.045 8 V CA 2.146 64.550 62.300 0.174 0.000 1.000 8 V CB -0.905 31.019 31.823 0.167 0.000 0.635 8 V HN 0.635 nan 8.190 nan 0.000 0.445 9 F N -0.039 119.901 119.950 -0.016 0.000 2.583 9 F HA -0.068 4.460 4.527 0.001 0.000 0.297 9 F C 2.030 177.943 175.800 0.188 0.000 1.131 9 F CA 0.760 58.786 58.000 0.043 0.000 1.467 9 F CB -0.032 38.961 39.000 -0.012 0.000 1.097 9 F HN 0.256 nan 8.300 nan 0.000 0.586 10 N N 0.225 119.118 118.700 0.322 0.000 2.184 10 N HA 0.002 4.743 4.740 0.001 0.000 0.206 10 N C 0.209 175.780 175.510 0.102 0.000 1.151 10 N CA -0.004 53.222 53.050 0.294 0.000 0.878 10 N CB 0.371 38.994 38.487 0.228 0.000 1.014 10 N HN 0.080 nan 8.380 nan 0.000 0.512 11 K N 1.394 121.859 120.400 0.107 0.000 2.350 11 K HA 0.171 4.492 4.320 0.001 0.000 0.279 11 K C -0.488 176.096 176.600 -0.027 0.000 1.027 11 K CA -0.018 56.286 56.287 0.028 0.000 0.969 11 K CB 0.845 33.382 32.500 0.062 0.000 0.954 11 K HN -0.300 nan 8.250 nan 0.000 0.474 12 V N 4.311 124.092 119.914 -0.222 0.000 2.465 12 V HA 0.124 4.244 4.120 0.001 0.000 0.279 12 V C -0.253 175.728 176.094 -0.188 0.000 1.045 12 V CA -0.463 61.543 62.300 -0.489 0.000 0.938 12 V CB 1.315 32.640 31.823 -0.830 0.000 0.986 12 V HN 0.877 nan 8.190 nan 0.000 0.467 13 D N 2.710 123.063 120.400 -0.079 0.000 2.622 13 D HA 0.167 4.807 4.640 0.001 0.000 0.262 13 D C 1.317 177.624 176.300 0.012 0.000 1.189 13 D CA -0.294 53.720 54.000 0.024 0.000 0.985 13 D CB 0.034 40.874 40.800 0.066 0.000 0.994 13 D HN 0.638 nan 8.370 nan 0.000 0.513 14 H N 0.408 119.466 119.070 -0.020 0.000 2.520 14 H HA -0.151 4.406 4.556 0.001 0.000 0.295 14 H C 0.758 176.090 175.328 0.006 0.000 1.096 14 H CA 0.898 56.937 56.048 -0.015 0.000 1.249 14 H CB 0.503 30.248 29.762 -0.029 0.000 1.365 14 H HN 0.399 nan 8.280 nan 0.000 0.556 15 D N 0.718 121.192 120.400 0.124 0.000 2.081 15 D HA -0.120 4.521 4.640 0.001 0.000 0.194 15 D C 2.366 178.702 176.300 0.061 0.000 0.986 15 D CA 0.827 54.873 54.000 0.077 0.000 0.837 15 D CB -0.139 40.698 40.800 0.061 0.000 0.985 15 D HN 0.066 nan 8.370 nan 0.000 0.448 16 R N 0.608 121.141 120.500 0.056 0.000 2.140 16 R HA -0.150 4.190 4.340 0.001 0.000 0.250 16 R C 2.291 178.621 176.300 0.050 0.000 1.150 16 R CA 1.072 57.203 56.100 0.051 0.000 0.966 16 R CB -0.796 29.540 30.300 0.060 0.000 0.869 16 R HN 0.293 nan 8.270 nan 0.000 0.445 17 I N -0.469 120.128 120.570 0.045 0.000 2.053 17 I HA -0.406 3.765 4.170 0.001 0.000 0.236 17 I C 2.781 178.924 176.117 0.044 0.000 1.038 17 I CA 2.298 63.621 61.300 0.039 0.000 1.304 17 I CB -0.826 37.178 38.000 0.007 0.000 1.023 17 I HN 0.411 nan 8.210 nan 0.000 0.395 18 R N 0.715 121.245 120.500 0.049 0.000 2.113 18 R HA -0.262 4.079 4.340 0.001 0.000 0.244 18 R C 1.817 178.139 176.300 0.036 0.000 1.142 18 R CA 2.418 58.544 56.100 0.043 0.000 0.953 18 R CB -1.840 28.486 30.300 0.044 0.000 0.860 18 R HN 0.473 nan 8.270 nan 0.000 0.438 19 D N -0.062 120.359 120.400 0.036 0.000 2.087 19 D HA -0.114 4.527 4.640 0.001 0.000 0.192 19 D C 1.718 178.036 176.300 0.030 0.000 0.993 19 D CA 2.721 56.739 54.000 0.031 0.000 0.828 19 D CB -0.099 40.720 40.800 0.030 0.000 0.968 19 D HN 0.542 nan 8.370 nan 0.000 0.448 20 V N -3.766 116.168 119.914 0.034 0.000 3.070 20 V HA 0.638 4.759 4.120 0.001 0.000 0.345 20 V C 0.548 176.667 176.094 0.040 0.000 1.403 20 V CA 0.068 62.388 62.300 0.033 0.000 1.155 20 V CB 0.137 31.977 31.823 0.028 0.000 1.140 20 V HN 0.246 nan 8.190 nan 0.000 0.505 21 G N 1.687 110.513 108.800 0.042 0.000 2.750 21 G HA2 -0.122 3.839 3.960 0.001 0.000 0.686 21 G HA3 -0.122 3.839 3.960 0.001 0.000 0.686 21 G C -1.319 173.616 174.900 0.058 0.000 1.395 21 G CA -0.200 44.929 45.100 0.047 0.000 0.918 21 G HN 0.350 nan 8.290 nan 0.000 0.594 22 P HA -0.157 nan 4.420 nan 0.000 0.214 22 P C 1.314 178.673 177.300 0.098 0.000 1.172 22 P CA 2.069 65.210 63.100 0.068 0.000 0.925 22 P CB -0.080 31.648 31.700 0.046 0.000 0.793 23 D N -0.900 119.562 120.400 0.102 0.000 2.116 23 D HA -0.209 4.432 4.640 0.001 0.000 0.193 23 D C 2.165 178.557 176.300 0.154 0.000 0.998 23 D CA 1.686 55.773 54.000 0.144 0.000 0.836 23 D CB -0.554 40.338 40.800 0.153 0.000 0.951 23 D HN 0.179 nan 8.370 nan 0.000 0.449 24 R N 0.734 121.296 120.500 0.103 0.000 2.115 24 R HA 0.095 4.436 4.340 0.001 0.000 0.226 24 R C 1.872 178.225 176.300 0.088 0.000 1.100 24 R CA 1.404 57.557 56.100 0.088 0.000 0.980 24 R CB -0.399 29.923 30.300 0.037 0.000 0.875 24 R HN 0.109 nan 8.270 nan 0.000 0.445 25 A N 1.287 124.160 122.820 0.089 0.000 1.841 25 A HA -0.108 4.212 4.320 0.001 0.000 0.216 25 A C 2.536 180.172 177.584 0.086 0.000 1.199 25 A CA 2.075 54.167 52.037 0.092 0.000 0.621 25 A CB -1.520 17.553 19.000 0.122 0.000 0.835 25 A HN 0.548 nan 8.150 nan 0.000 0.445 26 A N -0.217 122.682 122.820 0.132 0.000 1.985 26 A HA -0.235 4.085 4.320 0.001 0.000 0.223 26 A C 2.374 180.050 177.584 0.153 0.000 1.189 26 A CA 2.828 54.978 52.037 0.189 0.000 0.658 26 A CB -1.104 18.029 19.000 0.223 0.000 0.820 26 A HN 0.738 nan 8.150 nan 0.000 0.464 27 S N -0.714 115.057 115.700 0.118 0.000 2.436 27 S HA -0.072 4.398 4.470 0.001 0.000 0.228 27 S C 1.697 176.335 174.600 0.064 0.000 1.014 27 S CA 1.136 59.378 58.200 0.071 0.000 0.950 27 S CB -0.166 63.110 63.200 0.126 0.000 0.784 27 S HN 0.727 nan 8.310 nan 0.000 0.504 28 E N 0.524 120.782 120.200 0.097 0.000 2.046 28 E HA -0.112 4.238 4.350 0.001 0.000 0.190 28 E C 1.662 178.392 176.600 0.216 0.000 0.982 28 E CA 1.007 57.535 56.400 0.213 0.000 0.800 28 E CB -0.179 29.623 29.700 0.169 0.000 0.756 28 E HN 0.655 nan 8.360 nan 0.000 0.449 29 W N 1.580 122.783 121.300 -0.162 0.000 2.311 29 W HA -0.256 4.404 4.660 0.001 0.000 0.326 29 W C 1.679 178.154 176.519 -0.073 0.000 1.239 29 W CA 1.624 58.810 57.345 -0.265 0.000 1.258 29 W CB -0.852 28.116 29.460 -0.819 0.000 1.165 29 W HN 0.022 nan 8.180 nan 0.000 0.466 30 L N -0.037 120.938 121.223 -0.414 0.000 2.079 30 L HA -0.251 4.090 4.340 0.001 0.000 0.210 30 L C 2.569 179.284 176.870 -0.258 0.000 1.081 30 L CA 1.215 55.702 54.840 -0.587 0.000 0.752 30 L CB -0.896 40.924 42.059 -0.399 0.000 0.896 30 L HN 0.087 nan 8.230 nan 0.000 0.433 31 L N -0.359 120.834 121.223 -0.049 0.000 2.131 31 L HA -0.128 4.213 4.340 0.001 0.000 0.206 31 L C 2.664 179.569 176.870 0.057 0.000 1.087 31 L CA 1.507 56.387 54.840 0.066 0.000 0.767 31 L CB -0.482 41.702 42.059 0.207 0.000 0.917 31 L HN 0.262 nan 8.230 nan 0.000 0.441 32 R N -1.761 118.734 120.500 -0.007 0.000 2.235 32 R HA -0.031 4.310 4.340 0.001 0.000 0.213 32 R C 1.462 177.826 176.300 0.107 0.000 1.059 32 R CA 1.210 57.190 56.100 -0.200 0.000 0.997 32 R CB -1.153 28.782 30.300 -0.608 0.000 0.884 32 R HN 0.272 nan 8.270 nan 0.000 0.462 33 C N 1.018 120.329 119.300 0.017 0.000 2.625 33 C HA 0.476 4.936 4.460 0.001 0.000 0.285 33 C C 1.393 176.341 174.990 -0.071 0.000 1.279 33 C CA -0.104 58.913 59.018 -0.001 0.000 1.698 33 C CB -0.622 27.073 27.740 -0.075 0.000 1.821 33 C HN 0.843 nan 8.230 nan 0.000 0.600 34 G N 0.680 109.440 108.800 -0.066 0.000 2.143 34 G HA2 -0.025 3.936 3.960 0.001 0.000 0.249 34 G HA3 -0.025 3.936 3.960 0.001 0.000 0.249 34 G C 0.217 175.061 174.900 -0.093 0.000 0.981 34 G CA 0.386 45.447 45.100 -0.064 0.000 0.665 34 G HN 0.870 nan 8.290 nan 0.000 0.528 35 A N -0.788 121.953 122.820 -0.132 0.000 2.517 35 A HA 1.005 5.326 4.320 0.001 0.000 0.280 35 A C 0.296 177.811 177.584 -0.115 0.000 1.353 35 A CA 0.082 52.031 52.037 -0.147 0.000 0.907 35 A CB 0.757 19.636 19.000 -0.202 0.000 1.495 35 A HN 0.794 nan 8.150 nan 0.000 0.506 36 M N -0.718 118.820 119.600 -0.104 0.000 2.578 36 M HA 0.512 4.992 4.480 0.001 0.000 0.276 36 M C -1.172 175.183 176.300 0.092 0.000 1.245 36 M CA -0.715 54.571 55.300 -0.024 0.000 0.871 36 M CB 2.275 34.826 32.600 -0.082 0.000 1.722 36 M HN 0.831 nan 8.290 nan 0.000 0.473 37 V N -0.627 119.389 119.914 0.170 0.000 3.078 37 V HA 0.840 4.960 4.120 0.001 0.000 0.311 37 V C -1.404 174.634 176.094 -0.094 0.000 1.138 37 V CA -0.831 61.523 62.300 0.090 0.000 1.007 37 V CB 2.313 34.007 31.823 -0.215 0.000 1.045 37 V HN 1.004 nan 8.190 nan 0.000 0.432 38 R N 1.832 122.014 120.500 -0.530 0.000 2.476 38 R HA 0.567 4.908 4.340 0.001 0.000 0.305 38 R C -1.859 174.122 176.300 -0.532 0.000 0.965 38 R CA -0.580 54.992 56.100 -0.879 0.000 0.867 38 R CB 1.462 30.775 30.300 -1.646 0.000 1.176 38 R HN 0.825 nan 8.270 nan 0.000 0.447 39 Y N 2.615 122.769 120.300 -0.243 0.000 2.309 39 Y HA 0.161 4.712 4.550 0.001 0.000 0.327 39 Y C 0.711 176.536 175.900 -0.126 0.000 1.172 39 Y CA -0.374 57.658 58.100 -0.113 0.000 1.280 39 Y CB 0.516 39.016 38.460 0.068 0.000 1.234 39 Y HN 0.411 nan 8.280 nan 0.000 0.512 40 H N 1.904 121.057 119.070 0.138 0.000 3.214 40 H HA 0.002 4.559 4.556 0.001 0.000 0.291 40 H C 1.275 176.603 175.328 -0.000 0.000 0.926 40 H CA 1.478 57.537 56.048 0.018 0.000 1.409 40 H CB 0.021 29.764 29.762 -0.032 0.000 1.406 40 H HN 0.957 nan 8.280 nan 0.000 0.561 41 G N 3.485 112.346 108.800 0.103 0.000 2.137 41 G HA2 -0.224 3.737 3.960 0.001 0.000 0.237 41 G HA3 -0.224 3.737 3.960 0.001 0.000 0.237 41 G C 0.082 174.994 174.900 0.020 0.000 1.002 41 G CA -0.049 45.072 45.100 0.035 0.000 0.702 41 G HN 0.619 nan 8.290 nan 0.000 0.515 42 Q N -1.565 118.233 119.800 -0.004 0.000 2.377 42 Q HA 0.702 5.043 4.340 0.001 0.000 0.271 42 Q C 0.929 176.861 176.000 -0.114 0.000 1.077 42 Q CA 0.030 55.818 55.803 -0.026 0.000 0.820 42 Q CB 1.613 30.373 28.738 0.038 0.000 1.347 42 Q HN 0.533 nan 8.270 nan 0.000 0.444 43 Q N 0.836 120.588 119.800 -0.081 0.000 2.042 43 Q HA 0.129 4.470 4.340 0.001 0.000 0.194 43 Q C 1.192 177.121 176.000 -0.118 0.000 0.978 43 Q CA 1.452 57.203 55.803 -0.086 0.000 0.828 43 Q CB -0.747 27.973 28.738 -0.031 0.000 0.901 43 Q HN 0.721 nan 8.270 nan 0.000 0.461 44 R N -0.322 120.145 120.500 -0.056 0.000 2.585 44 R HA 0.295 4.635 4.340 0.001 0.000 0.275 44 R C -0.482 175.770 176.300 -0.080 0.000 1.018 44 R CA 0.071 56.166 56.100 -0.009 0.000 1.072 44 R CB -1.052 29.259 30.300 0.019 0.000 0.953 44 R HN 0.642 nan 8.270 nan 0.000 0.419 45 W N 1.408 122.674 121.300 -0.056 0.000 2.272 45 W HA 0.225 4.885 4.660 0.001 0.000 0.318 45 W C 0.389 176.847 176.519 -0.101 0.000 1.255 45 W CA -0.226 57.063 57.345 -0.094 0.000 1.200 45 W CB 1.301 30.712 29.460 -0.083 0.000 1.170 45 W HN 0.529 nan 8.180 nan 0.000 0.549 46 Q N 3.213 123.046 119.800 0.055 0.000 2.301 46 Q HA 0.089 4.430 4.340 0.001 0.000 0.262 46 Q C 0.933 176.974 176.000 0.069 0.000 1.168 46 Q CA 0.430 56.230 55.803 -0.005 0.000 0.908 46 Q CB 0.467 29.093 28.738 -0.186 0.000 1.348 46 Q HN 0.760 nan 8.270 nan 0.000 0.441 47 K N 1.739 122.183 120.400 0.073 0.000 2.450 47 K HA 0.045 4.366 4.320 0.001 0.000 0.206 47 K C -0.086 176.539 176.600 0.043 0.000 1.148 47 K CA 0.361 56.679 56.287 0.051 0.000 1.014 47 K CB 0.747 33.276 32.500 0.049 0.000 0.966 47 K HN 0.456 nan 8.250 nan 0.000 0.566 48 D N -0.922 119.513 120.400 0.057 0.000 2.425 48 D HA 0.214 4.854 4.640 0.001 0.000 0.240 48 D C 0.445 176.764 176.300 0.031 0.000 1.080 48 D CA -0.978 53.049 54.000 0.044 0.000 0.836 48 D CB 0.920 41.744 40.800 0.039 0.000 1.125 48 D HN 0.204 nan 8.370 nan 0.000 0.525 49 Y N 4.343 124.611 120.300 -0.053 0.000 2.365 49 Y HA -0.161 4.389 4.550 0.001 0.000 0.287 49 Y C 1.216 177.075 175.900 -0.069 0.000 1.162 49 Y CA 1.628 59.696 58.100 -0.054 0.000 1.260 49 Y CB 0.171 38.602 38.460 -0.047 0.000 0.976 49 Y HN 0.418 nan 8.280 nan 0.000 0.548 50 N N -1.140 117.502 118.700 -0.096 0.000 2.405 50 N HA -0.052 4.688 4.740 0.001 0.000 0.175 50 N C 0.352 175.723 175.510 -0.232 0.000 1.051 50 N CA 0.795 53.730 53.050 -0.193 0.000 0.899 50 N CB -0.176 38.197 38.487 -0.190 0.000 1.000 50 N HN 0.576 nan 8.380 nan 0.000 0.451 51 H N -0.015 119.014 119.070 -0.069 0.000 2.537 51 H HA 0.264 4.820 4.556 0.001 0.000 0.295 51 H C 0.204 175.473 175.328 -0.098 0.000 1.054 51 H CA -0.454 55.554 56.048 -0.066 0.000 1.156 51 H CB 0.340 30.081 29.762 -0.035 0.000 1.468 51 H HN -0.020 nan 8.280 nan 0.000 0.551 52 L N 3.202 124.381 121.223 -0.072 0.000 2.514 52 L HA 0.029 4.370 4.340 0.001 0.000 0.280 52 L C -1.609 175.202 176.870 -0.099 0.000 1.223 52 L CA -1.612 53.159 54.840 -0.115 0.000 0.864 52 L CB 0.341 42.255 42.059 -0.241 0.000 1.118 52 L HN 0.135 nan 8.230 nan 0.000 0.494 53 P HA 0.038 nan 4.420 nan 0.000 0.269 53 P C 0.170 177.377 177.300 -0.154 0.000 1.252 53 P CA -0.179 62.801 63.100 -0.201 0.000 0.780 53 P CB 0.787 32.182 31.700 -0.509 0.000 0.829 54 T N -0.224 114.281 114.554 -0.082 0.000 2.990 54 T HA 0.176 4.527 4.350 0.001 0.000 0.249 54 T C 1.467 176.160 174.700 -0.011 0.000 1.039 54 T CA 0.656 62.727 62.100 -0.048 0.000 1.036 54 T CB -0.285 68.559 68.868 -0.039 0.000 0.994 54 T HN 0.285 nan 8.240 nan 0.000 0.489 55 G N 2.608 111.412 108.800 0.008 0.000 2.830 55 G HA2 0.266 4.227 3.960 0.001 0.000 0.172 55 G HA3 0.266 4.227 3.960 0.001 0.000 0.172 55 G C -1.860 173.087 174.900 0.078 0.000 1.782 55 G CA -0.527 44.597 45.100 0.040 0.000 0.900 55 G HN 0.305 nan 8.290 nan 0.000 0.389 56 P HA -0.005 nan 4.420 nan 0.000 0.113 56 P C -0.392 176.965 177.300 0.095 0.000 0.708 56 P CA 0.064 63.222 63.100 0.096 0.000 1.193 56 P CB -0.655 31.110 31.700 0.109 0.000 1.567 57 L N 3.577 124.828 121.223 0.047 0.000 2.628 57 L HA -0.069 4.272 4.340 0.001 0.000 0.274 57 L C 1.482 178.365 176.870 0.021 0.000 1.209 57 L CA 1.213 56.076 54.840 0.038 0.000 0.930 57 L CB -0.926 41.144 42.059 0.018 0.000 1.183 57 L HN 0.421 nan 8.230 nan 0.000 0.492 58 D N 0.812 121.237 120.400 0.041 0.000 3.012 58 D HA -0.244 4.396 4.640 0.001 0.000 0.222 58 D C 1.533 177.816 176.300 -0.027 0.000 1.167 58 D CA 1.290 55.302 54.000 0.021 0.000 0.854 58 D CB -0.153 40.655 40.800 0.012 0.000 1.107 58 D HN 0.715 nan 8.370 nan 0.000 0.421 59 K N -0.272 120.079 120.400 -0.082 0.000 1.991 59 K HA -0.127 4.194 4.320 0.001 0.000 0.207 59 K C 0.446 176.843 176.600 -0.338 0.000 1.045 59 K CA 0.644 56.751 56.287 -0.301 0.000 0.937 59 K CB -0.209 31.950 32.500 -0.569 0.000 0.720 59 K HN 0.281 nan 8.250 nan 0.000 0.438 60 Y N 2.517 122.665 120.300 -0.254 0.000 2.526 60 Y HA 0.081 4.632 4.550 0.001 0.000 0.330 60 Y C 0.503 176.215 175.900 -0.314 0.000 1.156 60 Y CA -0.354 57.489 58.100 -0.428 0.000 1.419 60 Y CB 0.516 38.374 38.460 -1.003 0.000 1.250 60 Y HN -0.143 nan 8.280 nan 0.000 0.540 61 K N 4.138 124.558 120.400 0.033 0.000 2.207 61 K HA 0.459 4.780 4.320 0.001 0.000 0.255 61 K C -0.605 176.235 176.600 0.399 0.000 0.941 61 K CA -0.790 55.653 56.287 0.260 0.000 0.825 61 K CB 2.347 35.084 32.500 0.395 0.000 1.119 61 K HN 0.647 nan 8.250 nan 0.000 0.430 62 I N 2.433 123.245 120.570 0.403 0.000 2.416 62 I HA -0.021 4.149 4.170 0.001 0.000 0.288 62 I C 1.712 177.837 176.117 0.015 0.000 1.051 62 I CA 0.360 61.831 61.300 0.286 0.000 1.375 62 I CB 0.907 39.031 38.000 0.206 0.000 1.407 62 I HN 0.651 nan 8.210 nan 0.000 0.516 63 Q N 6.034 125.674 119.800 -0.266 0.000 2.442 63 Q HA 0.328 4.669 4.340 0.001 0.000 0.228 63 Q C 0.099 175.952 176.000 -0.244 0.000 0.902 63 Q CA 0.149 55.633 55.803 -0.531 0.000 0.933 63 Q CB 0.771 28.829 28.738 -1.133 0.000 1.071 63 Q HN 0.769 nan 8.270 nan 0.000 0.562 64 A N 0.749 123.434 122.820 -0.224 0.000 2.435 64 A HA 0.686 5.006 4.320 0.001 0.000 0.304 64 A C -1.310 176.318 177.584 0.074 0.000 1.064 64 A CA -0.737 51.263 52.037 -0.061 0.000 0.727 64 A CB 1.354 20.349 19.000 -0.008 0.000 1.284 64 A HN 0.343 nan 8.150 nan 0.000 0.415 65 I N 1.720 122.382 120.570 0.154 0.000 2.418 65 I HA 0.284 4.455 4.170 0.001 0.000 0.287 65 I C -1.224 174.965 176.117 0.120 0.000 1.008 65 I CA -0.403 60.980 61.300 0.137 0.000 1.104 65 I CB 2.060 40.074 38.000 0.023 0.000 1.264 65 I HN 0.637 nan 8.210 nan 0.000 0.438 66 D N 6.559 126.984 120.400 0.042 0.000 2.472 66 D HA 0.425 5.066 4.640 0.001 0.000 0.234 66 D C -0.329 175.874 176.300 -0.163 0.000 1.088 66 D CA -0.297 53.606 54.000 -0.163 0.000 0.882 66 D CB 1.515 42.021 40.800 -0.490 0.000 1.037 66 D HN 0.557 nan 8.370 nan 0.000 0.520 67 A N 3.657 126.407 122.820 -0.117 0.000 2.910 67 A HA 0.455 4.776 4.320 0.001 0.000 0.316 67 A C 0.069 177.585 177.584 -0.112 0.000 1.493 67 A CA -0.478 51.487 52.037 -0.119 0.000 1.150 67 A CB 0.000 18.942 19.000 -0.097 0.000 1.159 67 A HN 0.394 nan 8.150 nan 0.000 0.526 68 T N 1.964 116.438 114.554 -0.132 0.000 2.770 68 T HA 0.450 4.800 4.350 0.001 0.000 0.283 68 T C -0.526 174.104 174.700 -0.116 0.000 0.988 68 T CA -0.014 62.009 62.100 -0.128 0.000 0.957 68 T CB 0.657 69.441 68.868 -0.141 0.000 0.930 68 T HN 0.646 nan 8.240 nan 0.000 0.443 69 D N 0.860 121.184 120.400 -0.126 0.000 2.835 69 D HA -0.132 4.508 4.640 0.001 0.000 0.230 69 D C 0.069 176.326 176.300 -0.072 0.000 1.130 69 D CA 0.750 54.680 54.000 -0.117 0.000 0.738 69 D CB -1.339 39.408 40.800 -0.089 0.000 1.090 69 D HN 0.433 nan 8.370 nan 0.000 0.433 70 S N -0.138 115.525 115.700 -0.063 0.000 2.525 70 S HA 0.368 4.839 4.470 0.001 0.000 0.278 70 S C 1.430 176.076 174.600 0.077 0.000 1.234 70 S CA -0.246 57.939 58.200 -0.026 0.000 1.058 70 S CB 0.919 64.087 63.200 -0.055 0.000 0.983 70 S HN 0.460 nan 8.310 nan 0.000 0.495 71 C N 5.771 125.136 119.300 0.108 0.000 2.524 71 C HA 0.432 4.893 4.460 0.001 0.000 0.301 71 C C 0.980 176.091 174.990 0.202 0.000 1.296 71 C CA -1.041 58.134 59.018 0.261 0.000 1.683 71 C CB -2.635 25.182 27.740 0.128 0.000 1.764 71 C HN 0.753 nan 8.230 nan 0.000 0.597 72 I N 0.527 121.208 120.570 0.185 0.000 3.060 72 I HA 0.552 4.723 4.170 0.001 0.000 0.285 72 I C 0.012 176.343 176.117 0.357 0.000 1.190 72 I CA 0.040 61.513 61.300 0.288 0.000 1.363 72 I CB 0.410 38.525 38.000 0.191 0.000 1.396 72 I HN 0.514 nan 8.210 nan 0.000 0.607 73 M N 1.555 121.402 119.600 0.413 0.000 2.895 73 M HA 0.315 4.795 4.480 0.001 0.000 0.271 73 M C 0.609 176.858 176.300 -0.086 0.000 1.174 73 M CA -0.445 54.936 55.300 0.136 0.000 0.816 73 M CB 1.611 34.201 32.600 -0.016 0.000 1.647 73 M HN 0.645 nan 8.290 nan 0.000 0.506 74 S N 1.172 116.659 115.700 -0.355 0.000 2.374 74 S HA -0.172 4.299 4.470 0.001 0.000 0.227 74 S C 1.658 176.099 174.600 -0.265 0.000 1.037 74 S CA 1.841 59.669 58.200 -0.621 0.000 1.024 74 S CB -1.241 61.743 63.200 -0.360 0.000 0.861 74 S HN 0.828 nan 8.310 nan 0.000 0.456 75 I N -0.477 120.025 120.570 -0.113 0.000 3.010 75 I HA 0.180 4.350 4.170 0.001 0.000 0.271 75 I C 1.811 177.887 176.117 -0.067 0.000 1.293 75 I CA 1.064 62.330 61.300 -0.057 0.000 1.452 75 I CB -0.783 37.197 38.000 -0.032 0.000 1.082 75 I HN 0.352 nan 8.210 nan 0.000 0.484 76 G N -0.245 108.536 108.800 -0.032 0.000 3.192 76 G HA2 0.192 4.153 3.960 0.001 0.000 0.239 76 G HA3 0.192 4.153 3.960 0.001 0.000 0.239 76 G C 1.118 175.730 174.900 -0.480 0.000 1.084 76 G CA -0.257 44.676 45.100 -0.278 0.000 0.784 76 G HN 0.423 nan 8.290 nan 0.000 0.540 77 F N 1.131 120.878 119.950 -0.338 0.000 2.333 77 F HA -0.057 4.470 4.527 0.001 0.000 0.300 77 F C 1.947 177.602 175.800 -0.243 0.000 1.083 77 F CA 0.165 58.040 58.000 -0.210 0.000 1.395 77 F CB 0.313 39.331 39.000 0.030 0.000 1.056 77 F HN 0.072 nan 8.300 nan 0.000 0.529 78 D N -0.729 119.578 120.400 -0.155 0.000 2.311 78 D HA -0.198 4.442 4.640 0.001 0.000 0.212 78 D C 1.549 177.696 176.300 -0.254 0.000 0.972 78 D CA 1.183 55.075 54.000 -0.180 0.000 0.887 78 D CB -0.517 40.166 40.800 -0.195 0.000 0.915 78 D HN 0.410 nan 8.370 nan 0.000 0.497 79 H N -0.960 117.878 119.070 -0.385 0.000 2.489 79 H HA -0.059 4.497 4.556 0.001 0.000 0.293 79 H C 1.809 177.083 175.328 -0.090 0.000 1.066 79 H CA 0.626 56.484 56.048 -0.316 0.000 1.305 79 H CB 0.268 29.680 29.762 -0.585 0.000 1.386 79 H HN 0.081 nan 8.280 nan 0.000 0.551 80 M N -0.098 119.513 119.600 0.017 0.000 2.115 80 M HA -0.086 4.394 4.480 0.001 0.000 0.261 80 M C 1.952 178.258 176.300 0.011 0.000 1.079 80 M CA 1.087 56.405 55.300 0.029 0.000 1.143 80 M CB -1.011 31.565 32.600 -0.041 0.000 1.332 80 M HN 0.262 nan 8.290 nan 0.000 0.421 81 E N 0.271 120.469 120.200 -0.003 0.000 2.446 81 E HA -0.268 4.083 4.350 0.001 0.000 0.248 81 E C 1.535 178.133 176.600 -0.003 0.000 1.081 81 E CA 1.823 58.226 56.400 0.005 0.000 1.143 81 E CB -0.694 29.008 29.700 0.002 0.000 1.012 81 E HN 0.642 nan 8.360 nan 0.000 0.487 82 G N 0.224 109.021 108.800 -0.005 0.000 3.262 82 G HA2 0.177 4.137 3.960 0.001 0.000 0.228 82 G HA3 0.177 4.137 3.960 0.001 0.000 0.228 82 G C 0.275 175.153 174.900 -0.037 0.000 1.197 82 G CA -0.306 44.785 45.100 -0.016 0.000 0.819 82 G HN -0.004 nan 8.290 nan 0.000 0.531 83 L N 0.757 121.959 121.223 -0.035 0.000 2.319 83 L HA 0.206 4.547 4.340 0.001 0.000 0.280 83 L C 1.004 177.771 176.870 -0.172 0.000 1.099 83 L CA -0.332 54.473 54.840 -0.059 0.000 0.828 83 L CB 1.647 43.705 42.059 -0.001 0.000 1.150 83 L HN 0.169 nan 8.230 nan 0.000 0.442 84 Q N 2.739 122.320 119.800 -0.364 0.000 2.349 84 Q HA 0.017 4.358 4.340 0.001 0.000 0.209 84 Q C -0.189 175.386 176.000 -0.709 0.000 0.920 84 Q CA 1.153 56.498 55.803 -0.763 0.000 0.901 84 Q CB 0.409 28.311 28.738 -1.394 0.000 1.021 84 Q HN 0.631 nan 8.270 nan 0.000 0.519 85 Y N -0.468 119.893 120.300 0.102 0.000 2.634 85 Y HA 0.349 4.900 4.550 0.001 0.000 0.292 85 Y C -0.181 175.840 175.900 0.202 0.000 0.996 85 Y CA -0.698 57.519 58.100 0.197 0.000 1.165 85 Y CB 0.590 39.227 38.460 0.295 0.000 1.194 85 Y HN -0.320 nan 8.280 nan 0.000 0.585 86 V N 1.437 121.423 119.914 0.120 0.000 2.408 86 V HA 0.123 4.244 4.120 0.001 0.000 0.267 86 V C 0.598 176.696 176.094 0.008 0.000 1.047 86 V CA 0.234 62.553 62.300 0.032 0.000 0.937 86 V CB 1.497 33.308 31.823 -0.019 0.000 0.999 86 V HN 0.547 nan 8.190 nan 0.000 0.472 87 E N 3.517 123.719 120.200 0.004 0.000 2.079 87 E HA 0.207 4.558 4.350 0.001 0.000 0.191 87 E C 0.885 177.482 176.600 -0.006 0.000 0.961 87 E CA 0.758 57.163 56.400 0.009 0.000 0.823 87 E CB 0.202 29.923 29.700 0.035 0.000 0.789 87 E HN 0.637 nan 8.360 nan 0.000 0.459 88 K N 1.117 121.520 120.400 0.005 0.000 2.463 88 K HA 0.551 4.872 4.320 0.001 0.000 0.255 88 K C -1.062 175.576 176.600 0.062 0.000 0.942 88 K CA -0.408 55.907 56.287 0.047 0.000 0.814 88 K CB 0.889 33.431 32.500 0.070 0.000 1.122 88 K HN 0.034 nan 8.250 nan 0.000 0.425 89 I N 2.294 122.904 120.570 0.066 0.000 2.406 89 I HA 0.463 4.634 4.170 0.001 0.000 0.290 89 I C 0.006 176.166 176.117 0.072 0.000 0.999 89 I CA -1.026 60.312 61.300 0.063 0.000 1.124 89 I CB 2.031 40.065 38.000 0.057 0.000 1.289 89 I HN 0.722 nan 8.210 nan 0.000 0.441 90 R N 7.648 128.175 120.500 0.045 0.000 2.343 90 R HA 0.664 5.004 4.340 0.001 0.000 0.320 90 R C -1.764 174.525 176.300 -0.018 0.000 0.956 90 R CA -0.565 55.540 56.100 0.009 0.000 0.836 90 R CB 1.091 31.379 30.300 -0.021 0.000 1.151 90 R HN 0.597 nan 8.270 nan 0.000 0.450 91 L N 4.923 126.134 121.223 -0.020 0.000 2.325 91 L HA 0.575 4.915 4.340 0.001 0.000 0.281 91 L C -0.887 175.943 176.870 -0.067 0.000 1.004 91 L CA -1.037 53.791 54.840 -0.020 0.000 0.823 91 L CB 1.870 43.947 42.059 0.029 0.000 1.236 91 L HN 0.710 nan 8.230 nan 0.000 0.415 92 C N 4.712 123.959 119.300 -0.088 0.000 2.832 92 C HA 0.325 4.785 4.460 0.001 0.000 0.383 92 C C 0.034 174.941 174.990 -0.139 0.000 1.046 92 C CA -0.702 58.245 59.018 -0.118 0.000 1.242 92 C CB 0.573 28.240 27.740 -0.123 0.000 1.693 92 C HN 0.985 nan 8.230 nan 0.000 0.497 93 K N 3.271 123.571 120.400 -0.166 0.000 3.167 93 K HA -0.161 4.159 4.320 0.001 0.000 0.272 93 K C -0.329 176.069 176.600 -0.337 0.000 1.137 93 K CA 0.962 57.104 56.287 -0.241 0.000 0.800 93 K CB -2.132 30.253 32.500 -0.193 0.000 1.253 93 K HN 0.810 nan 8.250 nan 0.000 0.497 94 C N 1.471 120.612 119.300 -0.265 0.000 2.239 94 C HA 0.262 4.722 4.460 0.001 0.000 0.325 94 C C 1.795 176.608 174.990 -0.295 0.000 1.231 94 C CA -1.039 57.842 59.018 -0.230 0.000 1.652 94 C CB 0.049 27.763 27.740 -0.043 0.000 2.284 94 C HN 0.385 nan 8.230 nan 0.000 0.499 95 H N 1.336 120.235 119.070 -0.285 0.000 2.387 95 H HA -0.125 4.432 4.556 0.001 0.000 0.299 95 H C 0.913 175.967 175.328 -0.456 0.000 1.099 95 H CA 1.964 57.722 56.048 -0.483 0.000 1.315 95 H CB 0.023 29.323 29.762 -0.771 0.000 1.380 95 H HN 0.804 nan 8.280 nan 0.000 0.513 96 Y N -0.100 120.268 120.300 0.114 0.000 2.466 96 Y HA 0.127 4.678 4.550 0.001 0.000 0.272 96 Y C 0.730 176.650 175.900 0.033 0.000 1.169 96 Y CA -0.493 57.650 58.100 0.072 0.000 1.285 96 Y CB 0.348 38.849 38.460 0.067 0.000 1.078 96 Y HN -0.035 nan 8.280 nan 0.000 0.523 97 I N 2.577 123.222 120.570 0.124 0.000 2.496 97 I HA 0.151 4.321 4.170 0.001 0.000 0.285 97 I C 0.133 176.285 176.117 0.058 0.000 1.080 97 I CA -0.635 60.722 61.300 0.095 0.000 1.404 97 I CB 0.185 38.244 38.000 0.097 0.000 1.403 97 I HN 0.304 nan 8.210 nan 0.000 0.539 98 E N 3.669 123.895 120.200 0.043 0.000 2.394 98 E HA 0.332 4.683 4.350 0.001 0.000 0.266 98 E C 0.035 176.652 176.600 0.029 0.000 1.065 98 E CA -0.622 55.798 56.400 0.033 0.000 0.885 98 E CB 0.166 29.884 29.700 0.030 0.000 1.659 98 E HN 0.201 nan 8.360 nan 0.000 0.462 99 D N 0.440 120.853 120.400 0.023 0.000 2.133 99 D HA -0.187 4.454 4.640 0.001 0.000 0.192 99 D C 1.813 178.126 176.300 0.022 0.000 1.001 99 D CA 2.382 56.395 54.000 0.022 0.000 0.844 99 D CB -0.771 40.037 40.800 0.013 0.000 0.944 99 D HN 0.621 nan 8.370 nan 0.000 0.447 100 G N 0.720 109.525 108.800 0.009 0.000 2.732 100 G HA2 -0.387 3.574 3.960 0.001 0.000 0.222 100 G HA3 -0.387 3.574 3.960 0.001 0.000 0.222 100 G C 1.964 176.861 174.900 -0.005 0.000 1.203 100 G CA 1.643 46.739 45.100 -0.006 0.000 0.780 100 G HN 0.407 nan 8.290 nan 0.000 0.621 101 C N 0.226 119.508 119.300 -0.030 0.000 2.440 101 C HA 0.170 4.631 4.460 0.001 0.000 0.278 101 C C 2.963 178.083 174.990 0.217 0.000 1.295 101 C CA 0.546 59.541 59.018 -0.038 0.000 1.738 101 C CB -1.207 26.445 27.740 -0.147 0.000 1.987 101 C HN 0.440 nan 8.230 nan 0.000 0.492 102 L N 0.859 122.175 121.223 0.156 0.000 2.005 102 L HA -0.134 4.207 4.340 0.001 0.000 0.207 102 L C 2.758 179.692 176.870 0.107 0.000 1.072 102 L CA 1.422 56.354 54.840 0.153 0.000 0.744 102 L CB -0.968 41.145 42.059 0.089 0.000 0.895 102 L HN 0.345 nan 8.230 nan 0.000 0.433 103 E N 0.411 120.652 120.200 0.068 0.000 2.110 103 E HA -0.381 3.970 4.350 0.001 0.000 0.225 103 E C 2.128 178.801 176.600 0.121 0.000 1.063 103 E CA 2.093 58.533 56.400 0.067 0.000 0.906 103 E CB -0.594 29.139 29.700 0.055 0.000 0.795 103 E HN 0.402 nan 8.360 nan 0.000 0.479 104 R N 0.707 121.307 120.500 0.166 0.000 2.096 104 R HA -0.182 4.158 4.340 0.001 0.000 0.240 104 R C 2.744 179.210 176.300 0.277 0.000 1.139 104 R CA 1.557 57.792 56.100 0.225 0.000 0.952 104 R CB -0.317 30.154 30.300 0.286 0.000 0.854 104 R HN 0.132 nan 8.270 nan 0.000 0.436 105 L N 0.289 121.725 121.223 0.354 0.000 1.994 105 L HA -0.167 4.174 4.340 0.001 0.000 0.208 105 L C 2.561 179.651 176.870 0.366 0.000 1.071 105 L CA 1.779 56.838 54.840 0.364 0.000 0.745 105 L CB -0.653 41.672 42.059 0.444 0.000 0.892 105 L HN 0.289 nan 8.230 nan 0.000 0.431 106 S N -1.214 114.567 115.700 0.134 0.000 2.537 106 S HA -0.144 4.327 4.470 0.001 0.000 0.240 106 S C 1.700 176.346 174.600 0.076 0.000 0.981 106 S CA 0.755 58.859 58.200 -0.159 0.000 0.948 106 S CB -0.195 62.808 63.200 -0.328 0.000 0.759 106 S HN 0.434 nan 8.310 nan 0.000 0.531 107 Q N 0.210 120.086 119.800 0.128 0.000 2.281 107 Q HA 0.383 4.724 4.340 0.001 0.000 0.215 107 Q C 0.118 176.174 176.000 0.094 0.000 0.867 107 Q CA 0.008 55.859 55.803 0.080 0.000 0.940 107 Q CB 0.211 28.991 28.738 0.070 0.000 1.111 107 Q HN 0.552 nan 8.270 nan 0.000 0.513 108 L N 2.174 123.495 121.223 0.163 0.000 2.433 108 L HA 0.053 4.393 4.340 0.001 0.000 0.284 108 L C 1.426 178.362 176.870 0.110 0.000 1.120 108 L CA 0.006 54.922 54.840 0.128 0.000 0.879 108 L CB 0.334 42.474 42.059 0.135 0.000 1.232 108 L HN 0.131 nan 8.230 nan 0.000 0.454 109 E N 2.304 122.540 120.200 0.060 0.000 2.065 109 E HA -0.287 4.064 4.350 0.001 0.000 0.201 109 E C 1.870 178.488 176.600 0.030 0.000 1.016 109 E CA 1.978 58.403 56.400 0.042 0.000 0.818 109 E CB 0.033 29.743 29.700 0.016 0.000 0.749 109 E HN 0.816 nan 8.360 nan 0.000 0.453 110 N N 1.112 119.815 118.700 0.004 0.000 2.132 110 N HA -0.245 4.496 4.740 0.001 0.000 0.191 110 N C 1.819 177.298 175.510 -0.052 0.000 1.015 110 N CA 1.523 54.553 53.050 -0.033 0.000 0.864 110 N CB -0.595 37.860 38.487 -0.053 0.000 1.006 110 N HN 0.240 nan 8.380 nan 0.000 0.430 111 L N 0.340 121.540 121.223 -0.038 0.000 2.095 111 L HA -0.025 4.316 4.340 0.001 0.000 0.204 111 L C 2.782 179.532 176.870 -0.200 0.000 1.080 111 L CA 0.791 55.547 54.840 -0.140 0.000 0.759 111 L CB -0.433 41.543 42.059 -0.139 0.000 0.914 111 L HN 0.124 nan 8.230 nan 0.000 0.439 112 Q N -0.062 119.757 119.800 0.031 0.000 2.268 112 Q HA -0.280 4.060 4.340 0.001 0.000 0.210 112 Q C 1.957 177.999 176.000 0.070 0.000 0.988 112 Q CA 1.628 57.546 55.803 0.191 0.000 0.883 112 Q CB -0.032 28.835 28.738 0.216 0.000 0.911 112 Q HN 0.496 nan 8.270 nan 0.000 0.430 113 K N -0.502 119.901 120.400 0.005 0.000 2.141 113 K HA 0.004 4.325 4.320 0.001 0.000 0.202 113 K C 2.233 178.822 176.600 -0.018 0.000 1.045 113 K CA 1.208 57.498 56.287 0.004 0.000 0.971 113 K CB 0.092 32.593 32.500 0.002 0.000 0.795 113 K HN 0.109 nan 8.250 nan 0.000 0.459 114 S N 0.296 115.962 115.700 -0.056 0.000 2.527 114 S HA 0.079 4.549 4.470 0.001 0.000 0.222 114 S C 0.894 175.447 174.600 -0.078 0.000 0.985 114 S CA 0.092 58.270 58.200 -0.037 0.000 0.921 114 S CB -0.030 63.156 63.200 -0.022 0.000 0.772 114 S HN 0.005 nan 8.310 nan 0.000 0.529 115 M N 2.102 121.586 119.600 -0.192 0.000 2.194 115 M HA 0.367 4.847 4.480 0.001 0.000 0.347 115 M C 0.385 176.642 176.300 -0.072 0.000 1.439 115 M CA -0.356 54.800 55.300 -0.241 0.000 1.131 115 M CB 0.517 32.709 32.600 -0.679 0.000 1.733 115 M HN 0.298 nan 8.290 nan 0.000 0.467 116 L N 0.893 122.108 121.223 -0.014 0.000 2.685 116 L HA 0.325 4.665 4.340 0.001 0.000 0.235 116 L C 0.498 177.418 176.870 0.084 0.000 1.070 116 L CA 0.240 55.105 54.840 0.042 0.000 0.888 116 L CB 0.462 42.547 42.059 0.044 0.000 1.203 116 L HN 0.617 nan 8.230 nan 0.000 0.499 117 E N 0.696 120.947 120.200 0.085 0.000 2.343 117 E HA 0.591 4.942 4.350 0.001 0.000 0.278 117 E C -1.503 175.194 176.600 0.163 0.000 0.910 117 E CA -0.396 56.104 56.400 0.166 0.000 0.757 117 E CB 2.789 32.561 29.700 0.120 0.000 1.218 117 E HN -0.030 nan 8.360 nan 0.000 0.435 118 M N 2.495 122.234 119.600 0.232 0.000 2.471 118 M HA 0.416 4.897 4.480 0.001 0.000 0.284 118 M C -2.221 174.191 176.300 0.186 0.000 1.203 118 M CA -0.226 55.180 55.300 0.177 0.000 0.915 118 M CB 2.205 34.901 32.600 0.161 0.000 1.734 118 M HN 0.453 nan 8.290 nan 0.000 0.485 119 E N 4.020 124.291 120.200 0.119 0.000 2.343 119 E HA 0.608 4.959 4.350 0.001 0.000 0.278 119 E C -1.508 175.041 176.600 -0.085 0.000 0.910 119 E CA -0.714 55.702 56.400 0.026 0.000 0.757 119 E CB 2.887 32.641 29.700 0.090 0.000 1.218 119 E HN 0.637 nan 8.360 nan 0.000 0.435 120 I N 3.315 123.762 120.570 -0.204 0.000 2.493 120 I HA 0.375 4.546 4.170 0.001 0.000 0.279 120 I C -1.045 174.901 176.117 -0.285 0.000 1.045 120 I CA -0.408 60.792 61.300 -0.167 0.000 1.106 120 I CB 0.931 38.887 38.000 -0.074 0.000 1.216 120 I HN 0.391 nan 8.210 nan 0.000 0.459 121 I N 4.451 124.861 120.570 -0.267 0.000 2.433 121 I HA 0.299 4.470 4.170 0.001 0.000 0.292 121 I C 0.459 176.481 176.117 -0.159 0.000 1.001 121 I CA -0.454 60.683 61.300 -0.272 0.000 1.119 121 I CB 1.904 39.735 38.000 -0.283 0.000 1.289 121 I HN 0.519 nan 8.210 nan 0.000 0.438 122 S N 3.324 118.951 115.700 -0.122 0.000 3.572 122 S HA -0.172 4.299 4.470 0.001 0.000 0.394 122 S C -0.335 174.202 174.600 -0.104 0.000 0.923 122 S CA 0.119 58.262 58.200 -0.095 0.000 1.291 122 S CB -0.843 62.300 63.200 -0.096 0.000 0.914 122 S HN 0.734 nan 8.310 nan 0.000 0.545 123 C N 1.813 121.065 119.300 -0.080 0.000 3.169 123 C HA 0.496 4.957 4.460 0.001 0.000 0.232 123 C C 2.189 177.157 174.990 -0.036 0.000 1.316 123 C CA -0.751 58.226 59.018 -0.068 0.000 1.545 123 C CB -0.646 27.064 27.740 -0.048 0.000 1.785 123 C HN 1.001 nan 8.230 nan 0.000 0.454 124 G N 3.525 112.308 108.800 -0.028 0.000 3.086 124 G HA2 -0.387 3.574 3.960 0.001 0.000 0.290 124 G HA3 -0.387 3.574 3.960 0.001 0.000 0.290 124 G C 1.029 175.929 174.900 -0.000 0.000 1.055 124 G CA 2.116 47.213 45.100 -0.004 0.000 0.824 124 G HN 0.727 nan 8.290 nan 0.000 0.953 125 N N 0.228 118.931 118.700 0.005 0.000 2.501 125 N HA 0.269 5.010 4.740 0.001 0.000 0.195 125 N C 0.162 175.679 175.510 0.012 0.000 1.213 125 N CA 0.042 53.099 53.050 0.011 0.000 0.864 125 N CB 0.399 38.897 38.487 0.019 0.000 0.999 125 N HN 0.319 nan 8.380 nan 0.000 0.454 126 V N 0.609 120.528 119.914 0.008 0.000 2.775 126 V HA 0.304 4.424 4.120 0.001 0.000 0.299 126 V C 0.848 176.947 176.094 0.009 0.000 1.062 126 V CA -0.241 62.067 62.300 0.013 0.000 1.063 126 V CB 1.257 33.089 31.823 0.014 0.000 0.994 126 V HN 0.428 nan 8.190 nan 0.000 0.483 127 T N -0.440 114.120 114.554 0.010 0.000 2.864 127 T HA 0.360 4.711 4.350 0.001 0.000 0.289 127 T C 0.504 175.205 174.700 0.002 0.000 1.082 127 T CA -0.473 61.629 62.100 0.004 0.000 1.009 127 T CB 1.688 70.557 68.868 0.001 0.000 1.234 127 T HN 0.478 nan 8.240 nan 0.000 0.526 128 D N 0.368 120.764 120.400 -0.006 0.000 2.116 128 D HA -0.106 4.535 4.640 0.001 0.000 0.193 128 D C 1.968 178.250 176.300 -0.030 0.000 0.998 128 D CA 1.867 55.856 54.000 -0.018 0.000 0.836 128 D CB -0.139 40.645 40.800 -0.028 0.000 0.951 128 D HN 0.729 nan 8.370 nan 0.000 0.449 129 K N 0.477 120.861 120.400 -0.028 0.000 2.015 129 K HA -0.229 4.091 4.320 0.001 0.000 0.220 129 K C 2.216 178.802 176.600 -0.024 0.000 1.055 129 K CA 2.116 58.384 56.287 -0.031 0.000 0.951 129 K CB -0.745 31.744 32.500 -0.019 0.000 0.725 129 K HN 0.184 nan 8.250 nan 0.000 0.449 130 G N 1.966 110.762 108.800 -0.005 0.000 2.631 130 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 130 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 130 G C 1.480 176.388 174.900 0.013 0.000 1.214 130 G CA 1.435 46.540 45.100 0.009 0.000 0.785 130 G HN 0.304 nan 8.290 nan 0.000 0.596 131 I N 1.582 122.170 120.570 0.030 0.000 2.094 131 I HA -0.242 3.928 4.170 0.001 0.000 0.236 131 I C 2.897 179.046 176.117 0.053 0.000 1.016 131 I CA 1.333 62.679 61.300 0.076 0.000 1.294 131 I CB -1.327 36.720 38.000 0.078 0.000 1.006 131 I HN 0.121 nan 8.210 nan 0.000 0.397 132 I N 1.198 121.718 120.570 -0.083 0.000 2.143 132 I HA -0.322 3.848 4.170 0.001 0.000 0.245 132 I C 2.678 178.767 176.117 -0.045 0.000 1.068 132 I CA 1.965 63.126 61.300 -0.231 0.000 1.326 132 I CB -1.880 35.991 38.000 -0.216 0.000 1.028 132 I HN 0.262 nan 8.210 nan 0.000 0.412 133 A N 0.352 123.142 122.820 -0.051 0.000 2.186 133 A HA -0.136 4.184 4.320 0.001 0.000 0.219 133 A C 2.331 179.719 177.584 -0.327 0.000 1.159 133 A CA 0.971 52.912 52.037 -0.160 0.000 0.680 133 A CB -0.816 18.112 19.000 -0.119 0.000 0.787 133 A HN 0.491 nan 8.150 nan 0.000 0.467 134 L N -0.160 120.996 121.223 -0.112 0.000 2.465 134 L HA -0.129 4.211 4.340 0.001 0.000 0.224 134 L C 2.592 179.395 176.870 -0.112 0.000 1.145 134 L CA 0.878 55.599 54.840 -0.199 0.000 0.834 134 L CB -0.723 41.385 42.059 0.082 0.000 0.944 134 L HN 0.741 nan 8.230 nan 0.000 0.451 135 H N -1.248 117.900 119.070 0.130 0.000 2.387 135 H HA -0.243 4.314 4.556 0.001 0.000 0.299 135 H C 1.575 176.963 175.328 0.100 0.000 1.099 135 H CA 1.499 57.671 56.048 0.206 0.000 1.315 135 H CB -0.815 28.995 29.762 0.081 0.000 1.380 135 H HN 0.374 nan 8.280 nan 0.000 0.513 136 H N 0.601 119.169 119.070 -0.836 0.000 2.538 136 H HA -0.110 4.447 4.556 0.001 0.000 0.295 136 H C 0.145 175.479 175.328 0.009 0.000 1.095 136 H CA 0.500 56.308 56.048 -0.400 0.000 1.216 136 H CB -0.574 28.938 29.762 -0.416 0.000 1.355 136 H HN 0.270 nan 8.280 nan 0.000 0.567 137 F N 2.164 122.172 119.950 0.096 0.000 2.640 137 F HA 0.120 4.647 4.527 0.001 0.000 0.354 137 F C 1.815 177.669 175.800 0.090 0.000 1.213 137 F CA -0.752 57.299 58.000 0.086 0.000 1.314 137 F CB -0.459 38.582 39.000 0.068 0.000 1.679 137 F HN 0.200 nan 8.300 nan 0.000 0.622 138 R N -0.211 120.461 120.500 0.286 0.000 2.185 138 R HA -0.196 4.145 4.340 0.001 0.000 0.247 138 R C 0.383 176.776 176.300 0.155 0.000 1.159 138 R CA 1.725 57.946 56.100 0.203 0.000 0.988 138 R CB -0.317 30.082 30.300 0.164 0.000 0.871 138 R HN 0.257 nan 8.270 nan 0.000 0.458 139 N N 0.967 119.749 118.700 0.136 0.000 2.276 139 N HA 0.037 4.777 4.740 0.001 0.000 0.212 139 N C -0.481 175.084 175.510 0.092 0.000 1.127 139 N CA -0.142 52.965 53.050 0.095 0.000 0.834 139 N CB 0.455 38.981 38.487 0.065 0.000 1.014 139 N HN 0.142 nan 8.380 nan 0.000 0.491 140 L N 2.151 123.450 121.223 0.127 0.000 2.385 140 L HA 0.114 4.454 4.340 0.001 0.000 0.281 140 L C 1.207 178.123 176.870 0.075 0.000 1.106 140 L CA 0.110 55.016 54.840 0.110 0.000 0.856 140 L CB 0.591 42.750 42.059 0.166 0.000 1.186 140 L HN -0.174 nan 8.230 nan 0.000 0.453 141 K N 4.749 125.202 120.400 0.089 0.000 2.137 141 K HA 0.009 4.330 4.320 0.001 0.000 0.202 141 K C -0.203 176.482 176.600 0.142 0.000 1.052 141 K CA 0.933 57.279 56.287 0.098 0.000 0.961 141 K CB -0.064 32.495 32.500 0.097 0.000 0.741 141 K HN 0.604 nan 8.250 nan 0.000 0.452 142 Y N -0.064 120.235 120.300 -0.002 0.000 2.442 142 Y HA 0.469 5.020 4.550 0.001 0.000 0.344 142 Y C -1.546 174.355 175.900 0.002 0.000 0.976 142 Y CA -1.512 56.587 58.100 -0.001 0.000 1.040 142 Y CB 1.598 40.070 38.460 0.020 0.000 1.228 142 Y HN -0.136 nan 8.280 nan 0.000 0.451 143 L N 8.476 129.308 121.223 -0.651 0.000 2.534 143 L HA 0.355 4.695 4.340 0.001 0.000 0.259 143 L C -2.129 174.518 176.870 -0.372 0.000 1.108 143 L CA -0.505 54.095 54.840 -0.400 0.000 0.905 143 L CB 0.321 42.186 42.059 -0.324 0.000 1.138 143 L HN 0.586 nan 8.230 nan 0.000 0.475 144 F N 5.025 124.651 119.950 -0.540 0.000 2.495 144 F HA 0.558 5.085 4.527 0.001 0.000 0.365 144 F C -0.891 174.858 175.800 -0.085 0.000 1.090 144 F CA -0.691 57.161 58.000 -0.246 0.000 1.235 144 F CB 0.426 39.404 39.000 -0.037 0.000 1.119 144 F HN 0.316 nan 8.300 nan 0.000 0.562 145 L N 5.401 126.755 121.223 0.219 0.000 2.381 145 L HA 0.641 4.982 4.340 0.001 0.000 0.268 145 L C -0.282 176.551 176.870 -0.061 0.000 0.997 145 L CA -0.847 53.934 54.840 -0.099 0.000 0.818 145 L CB 1.754 43.820 42.059 0.010 0.000 1.310 145 L HN 0.616 nan 8.230 nan 0.000 0.416 146 S N -0.035 115.522 115.700 -0.237 0.000 2.618 146 S HA 0.414 4.885 4.470 0.001 0.000 0.277 146 S C -0.742 173.825 174.600 -0.055 0.000 1.138 146 S CA -0.382 57.785 58.200 -0.055 0.000 0.844 146 S CB 1.627 64.780 63.200 -0.078 0.000 1.127 146 S HN 0.792 nan 8.310 nan 0.000 0.474 147 D N 0.781 121.182 120.400 0.002 0.000 2.755 147 D HA -0.162 4.479 4.640 0.001 0.000 0.227 147 D C -0.803 175.481 176.300 -0.026 0.000 1.211 147 D CA 0.984 54.978 54.000 -0.010 0.000 0.663 147 D CB -1.368 39.420 40.800 -0.020 0.000 0.983 147 D HN 0.490 nan 8.370 nan 0.000 0.407 148 L N 1.375 122.589 121.223 -0.014 0.000 2.502 148 L HA 0.263 4.603 4.340 0.001 0.000 0.247 148 L C -1.052 175.816 176.870 -0.003 0.000 1.180 148 L CA -1.652 53.179 54.840 -0.015 0.000 0.956 148 L CB 1.371 43.421 42.059 -0.016 0.000 1.282 148 L HN -0.033 nan 8.230 nan 0.000 0.470 149 P HA -0.215 nan 4.420 nan 0.000 0.216 149 P C 1.486 178.787 177.300 0.001 0.000 1.157 149 P CA 1.588 64.689 63.100 0.001 0.000 0.880 149 P CB 0.221 31.921 31.700 0.000 0.000 0.791 150 G N -0.349 108.451 108.800 0.000 0.000 2.653 150 G HA2 -0.023 3.938 3.960 0.001 0.000 0.212 150 G HA3 -0.023 3.938 3.960 0.001 0.000 0.212 150 G C 0.506 175.408 174.900 0.002 0.000 1.138 150 G CA 0.055 45.156 45.100 0.001 0.000 0.782 150 G HN 0.254 nan 8.290 nan 0.000 0.535 151 V N 0.437 120.353 119.914 0.004 0.000 2.394 151 V HA 0.398 4.519 4.120 0.001 0.000 0.282 151 V C 0.617 176.713 176.094 0.005 0.000 1.031 151 V CA -0.479 61.824 62.300 0.005 0.000 0.881 151 V CB 1.780 33.610 31.823 0.012 0.000 0.982 151 V HN 0.056 nan 8.190 nan 0.000 0.451 152 K N 1.714 122.114 120.400 0.001 0.000 2.412 152 K HA 0.219 4.540 4.320 0.001 0.000 0.201 152 K C 0.445 177.044 176.600 -0.002 0.000 1.275 152 K CA 0.231 56.518 56.287 -0.000 0.000 0.910 152 K CB 0.566 33.064 32.500 -0.003 0.000 1.346 152 K HN 0.553 nan 8.250 nan 0.000 0.490 153 E N 3.154 123.349 120.200 -0.008 0.000 2.110 153 E HA 0.025 4.376 4.350 0.001 0.000 0.300 153 E C 0.756 177.350 176.600 -0.010 0.000 1.278 153 E CA 0.036 56.428 56.400 -0.013 0.000 1.365 153 E CB 0.352 30.039 29.700 -0.023 0.000 1.283 153 E HN 0.336 nan 8.360 nan 0.000 0.490 154 K N 0.651 121.052 120.400 0.002 0.000 1.984 154 K HA -0.148 4.173 4.320 0.001 0.000 0.209 154 K C 1.240 177.847 176.600 0.011 0.000 1.046 154 K CA 0.770 57.065 56.287 0.013 0.000 0.934 154 K CB -0.115 32.400 32.500 0.025 0.000 0.717 154 K HN -0.090 nan 8.250 nan 0.000 0.438 155 E N 1.431 121.636 120.200 0.008 0.000 2.149 155 E HA -0.321 4.030 4.350 0.001 0.000 0.215 155 E C 2.441 179.036 176.600 -0.009 0.000 1.055 155 E CA 3.089 59.492 56.400 0.005 0.000 0.870 155 E CB -0.775 28.925 29.700 0.000 0.000 0.764 155 E HN 0.554 nan 8.360 nan 0.000 0.463 156 K N 0.823 121.209 120.400 -0.024 0.000 2.020 156 K HA -0.189 4.132 4.320 0.001 0.000 0.212 156 K C 2.158 178.711 176.600 -0.079 0.000 1.050 156 K CA 1.982 58.238 56.287 -0.051 0.000 0.929 156 K CB -1.303 31.164 32.500 -0.056 0.000 0.714 156 K HN 0.220 nan 8.250 nan 0.000 0.443 157 I N 0.956 121.483 120.570 -0.071 0.000 2.099 157 I HA -0.285 3.886 4.170 0.001 0.000 0.239 157 I C 2.452 178.528 176.117 -0.069 0.000 1.066 157 I CA 1.681 62.905 61.300 -0.125 0.000 1.324 157 I CB -0.504 37.479 38.000 -0.029 0.000 1.037 157 I HN 0.213 nan 8.210 nan 0.000 0.401 158 V N 0.366 120.313 119.914 0.055 0.000 2.363 158 V HA -0.348 3.773 4.120 0.001 0.000 0.254 158 V C 2.452 178.589 176.094 0.071 0.000 1.074 158 V CA 1.751 64.119 62.300 0.113 0.000 1.069 158 V CB -1.074 30.792 31.823 0.072 0.000 0.659 158 V HN 0.462 nan 8.190 nan 0.000 0.455 159 Q N 0.396 120.195 119.800 -0.002 0.000 1.917 159 Q HA -0.147 4.194 4.340 0.001 0.000 0.205 159 Q C 2.600 178.565 176.000 -0.058 0.000 0.988 159 Q CA 2.210 57.998 55.803 -0.024 0.000 0.851 159 Q CB -1.318 27.392 28.738 -0.048 0.000 0.916 159 Q HN 0.583 nan 8.270 nan 0.000 0.424 160 A N 0.962 123.684 122.820 -0.164 0.000 1.906 160 A HA -0.270 4.050 4.320 0.001 0.000 0.222 160 A C 2.056 179.532 177.584 -0.180 0.000 1.282 160 A CA 2.422 54.299 52.037 -0.266 0.000 0.675 160 A CB -1.255 17.464 19.000 -0.468 0.000 0.838 160 A HN 0.336 nan 8.150 nan 0.000 0.469 161 F N 0.196 120.132 119.950 -0.024 0.000 2.095 161 F HA -0.098 4.429 4.527 0.001 0.000 0.298 161 F C 2.957 178.762 175.800 0.009 0.000 1.104 161 F CA 1.888 59.893 58.000 0.008 0.000 1.232 161 F CB -1.061 37.952 39.000 0.021 0.000 0.987 161 F HN 0.391 nan 8.300 nan 0.000 0.475 162 K N 0.362 120.879 120.400 0.195 0.000 2.020 162 K HA -0.255 4.066 4.320 0.001 0.000 0.212 162 K C 2.114 178.761 176.600 0.077 0.000 1.050 162 K CA 2.411 58.766 56.287 0.114 0.000 0.929 162 K CB -2.007 30.539 32.500 0.076 0.000 0.714 162 K HN 0.483 nan 8.250 nan 0.000 0.443 163 T N -0.179 114.402 114.554 0.044 0.000 2.595 163 T HA -0.228 4.123 4.350 0.001 0.000 0.264 163 T C 2.301 177.025 174.700 0.041 0.000 1.058 163 T CA 3.150 65.264 62.100 0.024 0.000 1.166 163 T CB -0.749 68.112 68.868 -0.012 0.000 0.863 163 T HN 0.685 nan 8.240 nan 0.000 0.415 164 S N 1.136 116.862 115.700 0.044 0.000 2.377 164 S HA 0.266 4.737 4.470 0.001 0.000 0.223 164 S C 1.097 175.776 174.600 0.133 0.000 1.030 164 S CA 0.174 58.412 58.200 0.063 0.000 0.970 164 S CB -0.418 62.777 63.200 -0.008 0.000 0.830 164 S HN 0.510 nan 8.310 nan 0.000 0.473 165 L N 2.429 123.761 121.223 0.181 0.000 2.445 165 L HA 0.382 4.722 4.340 0.001 0.000 0.252 165 L C -2.229 174.721 176.870 0.134 0.000 1.105 165 L CA -1.982 52.962 54.840 0.172 0.000 0.943 165 L CB 1.839 44.028 42.059 0.216 0.000 1.277 165 L HN 0.066 nan 8.230 nan 0.000 0.465 166 P HA -0.186 nan 4.420 nan 0.000 0.214 166 P C 1.481 178.821 177.300 0.067 0.000 1.163 166 P CA 1.210 64.356 63.100 0.078 0.000 0.889 166 P CB 0.242 31.979 31.700 0.062 0.000 0.790 167 S N -1.264 114.473 115.700 0.061 0.000 2.660 167 S HA 0.011 4.481 4.470 0.001 0.000 0.223 167 S C 0.701 175.328 174.600 0.044 0.000 0.963 167 S CA -0.341 57.889 58.200 0.051 0.000 0.932 167 S CB -1.393 61.838 63.200 0.050 0.000 0.775 167 S HN -0.020 nan 8.310 nan 0.000 0.531 168 L N 3.247 124.490 121.223 0.033 0.000 2.565 168 L HA 0.271 4.612 4.340 0.001 0.000 0.275 168 L C 0.352 177.211 176.870 -0.019 0.000 1.137 168 L CA 0.045 54.879 54.840 -0.009 0.000 0.915 168 L CB -0.144 41.860 42.059 -0.091 0.000 1.232 168 L HN 0.331 nan 8.230 nan 0.000 0.473 169 E N 4.854 125.063 120.200 0.015 0.000 2.406 169 E HA 0.024 4.374 4.350 0.001 0.000 0.258 169 E C -0.665 175.860 176.600 -0.127 0.000 1.043 169 E CA 0.001 56.408 56.400 0.012 0.000 0.929 169 E CB 0.420 30.202 29.700 0.137 0.000 0.969 169 E HN 0.700 nan 8.360 nan 0.000 0.462 170 L N 4.417 125.563 121.223 -0.128 0.000 2.679 170 L HA 0.328 4.669 4.340 0.001 0.000 0.238 170 L C -0.220 176.562 176.870 -0.147 0.000 1.330 170 L CA -0.214 54.513 54.840 -0.189 0.000 0.935 170 L CB 0.166 42.166 42.059 -0.098 0.000 1.243 170 L HN 0.437 nan 8.230 nan 0.000 0.484 171 K N 3.108 123.369 120.400 -0.232 0.000 2.511 171 K HA 0.347 4.668 4.320 0.001 0.000 0.280 171 K C -0.760 175.837 176.600 -0.005 0.000 1.008 171 K CA 0.586 56.787 56.287 -0.143 0.000 1.050 171 K CB -0.387 31.968 32.500 -0.241 0.000 0.889 171 K HN 0.602 nan 8.250 nan 0.000 0.484 172 L N 1.446 122.689 121.223 0.034 0.000 2.354 172 L HA 0.489 4.829 4.340 0.001 0.000 0.269 172 L C 0.060 177.011 176.870 0.136 0.000 1.005 172 L CA -0.938 53.977 54.840 0.125 0.000 0.819 172 L CB 2.480 44.589 42.059 0.083 0.000 1.311 172 L HN 0.861 nan 8.230 nan 0.000 0.423 173 D N 3.099 123.634 120.400 0.226 0.000 2.997 173 D HA 0.327 4.968 4.640 0.001 0.000 0.362 173 D C -1.059 175.320 176.300 0.131 0.000 1.298 173 D CA -0.078 54.038 54.000 0.193 0.000 0.756 173 D CB 0.629 41.627 40.800 0.329 0.000 1.216 173 D HN 0.303 nan 8.370 nan 0.000 0.496 174 L N 0.255 121.531 121.223 0.088 0.000 2.331 174 L HA 0.537 4.878 4.340 0.001 0.000 0.275 174 L C 1.115 178.010 176.870 0.041 0.000 1.022 174 L CA -0.926 53.949 54.840 0.057 0.000 0.812 174 L CB 1.050 43.139 42.059 0.049 0.000 1.257 174 L HN -0.117 nan 8.230 nan 0.000 0.435 175 K N 0.000 120.418 120.400 0.031 0.000 2.780 175 K HA 0.000 4.321 4.320 0.001 0.000 0.191 175 K CA 0.000 56.301 56.287 0.023 0.000 0.838 175 K CB 0.000 32.510 32.500 0.017 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543