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 2e2m_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.652 174.600 0.087 0.000 1.055 4 S CA 0.000 58.256 58.200 0.093 0.000 1.107 4 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 5 I N 2.184 122.862 120.570 0.180 0.000 2.932 5 I HA 0.375 4.544 4.170 -0.000 0.000 0.295 5 I C -2.366 173.833 176.117 0.136 0.000 1.227 5 I CA -1.085 60.329 61.300 0.189 0.000 1.429 5 I CB -0.832 37.308 38.000 0.234 0.000 1.339 5 I HN -0.031 nan 8.210 nan 0.000 0.589 6 P HA 0.379 nan 4.420 nan 0.000 0.272 6 P C -0.729 176.669 177.300 0.163 0.000 1.230 6 P CA -0.273 62.892 63.100 0.108 0.000 0.788 6 P CB 0.568 32.302 31.700 0.057 0.000 0.949 7 L N 0.849 122.140 121.223 0.112 0.000 2.304 7 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 7 L C 0.462 177.393 176.870 0.102 0.000 1.010 7 L CA -1.318 53.586 54.840 0.106 0.000 0.813 7 L CB 0.847 42.945 42.059 0.065 0.000 1.315 7 L HN 0.232 nan 8.230 nan 0.000 0.445 8 I N 0.968 121.589 120.570 0.086 0.000 2.710 8 I HA 0.089 4.259 4.170 -0.000 0.000 0.286 8 I C 1.259 177.400 176.117 0.040 0.000 1.181 8 I CA 1.320 62.659 61.300 0.065 0.000 1.430 8 I CB 0.268 38.298 38.000 0.050 0.000 1.367 8 I HN 0.923 nan 8.210 nan 0.000 0.577 9 G N 4.062 112.878 108.800 0.026 0.000 2.358 9 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 9 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 9 G C 0.230 175.137 174.900 0.012 0.000 1.073 9 G CA -0.380 44.727 45.100 0.011 0.000 0.635 9 G HN 0.617 nan 8.290 nan 0.000 0.509 10 E N 1.214 121.429 120.200 0.026 0.000 2.415 10 E HA 0.356 4.706 4.350 -0.000 0.000 0.262 10 E C 0.762 177.380 176.600 0.029 0.000 1.038 10 E CA -0.340 56.074 56.400 0.024 0.000 0.921 10 E CB 0.621 30.337 29.700 0.027 0.000 0.950 10 E HN 0.407 nan 8.360 nan 0.000 0.438 11 R N 1.980 122.494 120.500 0.022 0.000 2.539 11 R HA 0.074 4.413 4.340 -0.000 0.000 0.275 11 R C -0.525 175.816 176.300 0.069 0.000 1.077 11 R CA -0.424 55.703 56.100 0.044 0.000 1.097 11 R CB 0.388 30.706 30.300 0.031 0.000 1.018 11 R HN 0.407 nan 8.270 nan 0.000 0.483 12 F N 6.100 126.032 119.950 -0.030 0.000 2.571 12 F HA 0.178 4.705 4.527 -0.000 0.000 0.384 12 F C -1.752 174.036 175.800 -0.019 0.000 1.058 12 F CA -1.677 56.305 58.000 -0.030 0.000 1.200 12 F CB 0.504 39.513 39.000 0.016 0.000 1.077 12 F HN 0.467 nan 8.300 nan 0.000 0.558 13 P HA -0.067 nan 4.420 nan 0.000 0.264 13 P C -1.042 176.114 177.300 -0.241 0.000 1.183 13 P CA 0.179 63.050 63.100 -0.381 0.000 0.763 13 P CB 0.451 31.863 31.700 -0.481 0.000 0.807 14 E N 3.765 123.909 120.200 -0.094 0.000 2.324 14 E HA 0.336 4.686 4.350 -0.000 0.000 0.271 14 E C -0.236 176.339 176.600 -0.042 0.000 1.028 14 E CA 0.193 56.580 56.400 -0.021 0.000 0.890 14 E CB -0.082 29.613 29.700 -0.009 0.000 1.004 14 E HN 0.342 nan 8.360 nan 0.000 0.431 15 M N 1.311 120.907 119.600 -0.007 0.000 2.562 15 M HA 0.459 4.939 4.480 -0.000 0.000 0.281 15 M C -1.286 175.011 176.300 -0.005 0.000 1.195 15 M CA -0.813 54.476 55.300 -0.019 0.000 0.888 15 M CB 1.856 34.430 32.600 -0.042 0.000 1.731 15 M HN 0.130 nan 8.290 nan 0.000 0.493 16 E N 2.141 122.329 120.200 -0.020 0.000 2.175 16 E HA 0.619 4.968 4.350 -0.000 0.000 0.278 16 E C -0.847 175.734 176.600 -0.032 0.000 0.969 16 E CA -0.819 55.562 56.400 -0.032 0.000 0.796 16 E CB 2.729 32.408 29.700 -0.035 0.000 1.104 16 E HN 0.596 nan 8.360 nan 0.000 0.395 17 V N 0.100 119.987 119.914 -0.045 0.000 2.919 17 V HA 0.597 4.716 4.120 -0.000 0.000 0.316 17 V C -0.105 175.956 176.094 -0.056 0.000 1.077 17 V CA -0.794 61.482 62.300 -0.039 0.000 0.977 17 V CB 1.933 33.740 31.823 -0.028 0.000 1.039 17 V HN 0.505 nan 8.190 nan 0.000 0.441 18 T N 2.991 117.518 114.554 -0.045 0.000 2.758 18 T HA 0.655 5.004 4.350 -0.000 0.000 0.285 18 T C 0.241 174.916 174.700 -0.041 0.000 0.981 18 T CA -0.005 62.062 62.100 -0.056 0.000 0.965 18 T CB 1.001 69.829 68.868 -0.066 0.000 0.927 18 T HN 1.216 nan 8.240 nan 0.000 0.448 19 T N -1.145 113.387 114.554 -0.037 0.000 2.927 19 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 19 T C 0.512 175.231 174.700 0.032 0.000 1.040 19 T CA -0.899 61.208 62.100 0.011 0.000 1.010 19 T CB 1.264 70.122 68.868 -0.016 0.000 1.177 19 T HN 0.413 nan 8.240 nan 0.000 0.546 20 D N -1.572 118.898 120.400 0.117 0.000 2.336 20 D HA -0.010 4.629 4.640 -0.000 0.000 0.229 20 D C 0.976 177.387 176.300 0.185 0.000 1.061 20 D CA 0.466 54.543 54.000 0.127 0.000 0.875 20 D CB -0.515 40.394 40.800 0.182 0.000 0.904 20 D HN 0.794 nan 8.370 nan 0.000 0.525 21 H N -0.950 118.097 119.070 -0.039 0.000 2.874 21 H HA 0.413 4.969 4.556 -0.000 0.000 0.264 21 H C 0.980 176.267 175.328 -0.068 0.000 1.007 21 H CA 0.139 56.159 56.048 -0.046 0.000 1.207 21 H CB 1.367 31.105 29.762 -0.041 0.000 1.487 21 H HN 0.298 nan 8.280 nan 0.000 0.505 22 G N 0.636 109.455 108.800 0.032 0.000 2.315 22 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.296 22 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.296 22 G C -1.428 173.429 174.900 -0.072 0.000 1.289 22 G CA -0.617 44.463 45.100 -0.034 0.000 0.996 22 G HN 0.029 nan 8.290 nan 0.000 0.487 23 V N 1.151 121.013 119.914 -0.087 0.000 2.432 23 V HA 0.654 4.774 4.120 -0.000 0.000 0.275 23 V C 0.788 176.784 176.094 -0.164 0.000 1.043 23 V CA 0.126 62.364 62.300 -0.103 0.000 0.925 23 V CB 0.513 32.292 31.823 -0.073 0.000 0.985 23 V HN 1.011 nan 8.190 nan 0.000 0.466 24 I N 1.252 121.701 120.570 -0.203 0.000 2.934 24 I HA 0.677 4.846 4.170 -0.000 0.000 0.306 24 I C -0.577 175.429 176.117 -0.185 0.000 1.110 24 I CA -1.123 59.998 61.300 -0.298 0.000 1.019 24 I CB 2.246 39.880 38.000 -0.610 0.000 1.227 24 I HN 0.316 nan 8.210 nan 0.000 0.434 25 K N 3.748 124.061 120.400 -0.145 0.000 2.172 25 K HA 0.663 4.982 4.320 -0.000 0.000 0.276 25 K C -1.326 175.241 176.600 -0.055 0.000 1.013 25 K CA -0.634 55.613 56.287 -0.066 0.000 0.913 25 K CB 1.633 34.117 32.500 -0.027 0.000 1.055 25 K HN 0.546 nan 8.250 nan 0.000 0.461 26 L N 5.026 126.259 121.223 0.017 0.000 2.346 26 L HA 0.365 4.705 4.340 -0.000 0.000 0.276 26 L C -1.855 175.166 176.870 0.252 0.000 1.006 26 L CA -1.922 52.975 54.840 0.096 0.000 0.817 26 L CB 2.035 44.205 42.059 0.185 0.000 1.272 26 L HN 0.499 nan 8.230 nan 0.000 0.421 27 P HA 0.111 nan 4.420 nan 0.000 0.261 27 P C 0.168 177.553 177.300 0.141 0.000 1.352 27 P CA -0.066 63.179 63.100 0.243 0.000 0.891 27 P CB 0.328 32.272 31.700 0.405 0.000 1.383 28 D N -0.188 120.261 120.400 0.082 0.000 2.133 28 D HA -0.242 4.397 4.640 -0.000 0.000 0.192 28 D C 1.800 178.094 176.300 -0.010 0.000 1.001 28 D CA 1.567 55.589 54.000 0.037 0.000 0.844 28 D CB -1.056 39.757 40.800 0.023 0.000 0.944 28 D HN 0.316 nan 8.370 nan 0.000 0.447 29 H N -1.201 117.749 119.070 -0.199 0.000 2.387 29 H HA -0.145 4.410 4.556 -0.000 0.000 0.299 29 H C 1.504 176.596 175.328 -0.393 0.000 1.099 29 H CA 1.675 57.502 56.048 -0.367 0.000 1.315 29 H CB -0.182 29.217 29.762 -0.606 0.000 1.380 29 H HN 0.320 nan 8.280 nan 0.000 0.513 30 Y N -1.918 118.335 120.300 -0.079 0.000 2.436 30 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 30 Y C 2.611 178.511 175.900 0.000 0.000 1.112 30 Y CA 0.476 58.542 58.100 -0.056 0.000 1.220 30 Y CB 0.056 38.543 38.460 0.045 0.000 1.073 30 Y HN 0.016 nan 8.280 nan 0.000 0.552 31 V N 0.207 120.211 119.914 0.150 0.000 2.287 31 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 31 V C 2.331 178.448 176.094 0.038 0.000 1.053 31 V CA 2.403 64.755 62.300 0.087 0.000 1.027 31 V CB -0.970 30.895 31.823 0.070 0.000 0.646 31 V HN 0.573 nan 8.190 nan 0.000 0.447 32 S N -0.801 114.895 115.700 -0.005 0.000 2.507 32 S HA -0.198 4.271 4.470 -0.000 0.000 0.235 32 S C 1.657 176.235 174.600 -0.036 0.000 0.988 32 S CA 1.213 59.397 58.200 -0.027 0.000 0.944 32 S CB -0.316 62.853 63.200 -0.052 0.000 0.762 32 S HN 0.741 nan 8.310 nan 0.000 0.526 33 Q N 0.177 119.957 119.800 -0.033 0.000 2.396 33 Q HA 0.309 4.648 4.340 -0.000 0.000 0.209 33 Q C 1.364 177.393 176.000 0.049 0.000 0.906 33 Q CA 0.281 56.076 55.803 -0.013 0.000 0.927 33 Q CB 0.239 28.956 28.738 -0.035 0.000 1.069 33 Q HN 0.750 nan 8.270 nan 0.000 0.523 34 G N 1.577 110.422 108.800 0.075 0.000 2.143 34 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 34 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 34 G C -0.104 174.906 174.900 0.183 0.000 0.981 34 G CA -0.018 45.149 45.100 0.111 0.000 0.665 34 G HN 0.015 nan 8.290 nan 0.000 0.528 35 K N -0.363 120.159 120.400 0.203 0.000 2.172 35 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 35 K C 0.060 176.861 176.600 0.335 0.000 1.013 35 K CA -0.743 55.707 56.287 0.272 0.000 0.913 35 K CB 0.922 33.575 32.500 0.256 0.000 1.055 35 K HN 0.169 nan 8.250 nan 0.000 0.461 36 W N 3.274 124.594 121.300 0.033 0.000 2.184 36 W HA 0.196 4.856 4.660 -0.000 0.000 0.338 36 W C 0.455 176.932 176.519 -0.071 0.000 1.257 36 W CA -0.168 57.158 57.345 -0.033 0.000 1.243 36 W CB 0.037 29.465 29.460 -0.052 0.000 1.122 36 W HN 0.439 nan 8.180 nan 0.000 0.585 37 F N 0.330 120.205 119.950 -0.125 0.000 2.565 37 F HA 0.759 5.285 4.527 -0.000 0.000 0.313 37 F C -1.393 174.236 175.800 -0.284 0.000 1.091 37 F CA -1.765 55.995 58.000 -0.399 0.000 0.915 37 F CB 0.735 39.157 39.000 -0.963 0.000 1.208 37 F HN -0.062 nan 8.300 nan 0.000 0.453 38 V N 5.220 125.023 119.914 -0.185 0.000 2.328 38 V HA 0.328 4.447 4.120 -0.000 0.000 0.278 38 V C -0.313 175.668 176.094 -0.189 0.000 1.021 38 V CA -0.613 61.580 62.300 -0.178 0.000 0.838 38 V CB 1.192 32.943 31.823 -0.119 0.000 0.999 38 V HN 0.880 nan 8.190 nan 0.000 0.447 39 L N 7.356 128.525 121.223 -0.090 0.000 2.260 39 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 39 L C -0.765 176.066 176.870 -0.065 0.000 1.057 39 L CA -0.297 54.467 54.840 -0.126 0.000 0.811 39 L CB 0.425 42.569 42.059 0.142 0.000 1.184 39 L HN 0.665 nan 8.230 nan 0.000 0.429 40 F N 2.319 122.190 119.950 -0.132 0.000 2.495 40 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 40 F C -0.121 175.628 175.800 -0.085 0.000 1.103 40 F CA -0.916 56.999 58.000 -0.142 0.000 0.949 40 F CB 1.225 40.081 39.000 -0.240 0.000 1.142 40 F HN 0.355 nan 8.300 nan 0.000 0.457 41 S N 2.179 117.880 115.700 0.003 0.000 2.501 41 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 41 S C -1.296 173.174 174.600 -0.218 0.000 1.096 41 S CA -0.691 57.516 58.200 0.012 0.000 1.063 41 S CB 1.167 64.446 63.200 0.132 0.000 1.042 41 S HN 0.800 nan 8.310 nan 0.000 0.494 42 H N 1.116 120.342 119.070 0.260 0.000 2.768 42 H HA 0.345 4.901 4.556 -0.000 0.000 0.371 42 H C -2.367 173.042 175.328 0.135 0.000 1.151 42 H CA -1.843 54.336 56.048 0.218 0.000 1.165 42 H CB 1.924 31.851 29.762 0.274 0.000 1.722 42 H HN 0.344 nan 8.280 nan 0.000 0.543 43 P HA -0.005 nan 4.420 nan 0.000 0.216 43 P C -0.093 177.218 177.300 0.019 0.000 1.153 43 P CA 1.180 64.319 63.100 0.065 0.000 0.844 43 P CB 0.672 32.367 31.700 -0.008 0.000 0.787 44 A N -1.630 121.171 122.820 -0.032 0.000 2.609 44 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 44 A C -1.437 175.868 177.584 -0.466 0.000 1.096 44 A CA -0.616 51.327 52.037 -0.158 0.000 0.684 44 A CB 0.557 19.463 19.000 -0.157 0.000 1.282 44 A HN -0.207 nan 8.150 nan 0.000 0.412 45 D N -0.413 119.613 120.400 -0.624 0.000 2.354 45 D HA 0.551 5.191 4.640 -0.000 0.000 0.247 45 D C 0.023 175.570 176.300 -1.256 0.000 1.138 45 D CA 0.216 53.319 54.000 -1.495 0.000 0.958 45 D CB -0.055 40.236 40.800 -0.849 0.000 1.144 45 D HN 0.486 nan 8.370 nan 0.000 0.458 46 F N -1.307 117.413 119.950 -2.049 0.000 3.067 46 F HA -0.239 4.288 4.527 -0.000 0.000 0.279 46 F C 0.494 175.940 175.800 -0.590 0.000 0.945 46 F CA 0.514 57.902 58.000 -1.019 0.000 0.948 46 F CB -2.095 36.510 39.000 -0.658 0.000 0.898 46 F HN 0.172 nan 8.300 nan 0.000 0.746 47 T N -2.325 111.982 114.554 -0.412 0.000 2.829 47 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 47 T C -1.126 173.559 174.700 -0.025 0.000 0.999 47 T CA -1.698 60.301 62.100 -0.169 0.000 0.983 47 T CB 2.775 71.549 68.868 -0.156 0.000 0.968 47 T HN -0.137 nan 8.240 nan 0.000 0.446 48 P HA -0.027 nan 4.420 nan 0.000 0.214 48 P C 1.042 178.384 177.300 0.071 0.000 1.162 48 P CA 0.399 63.520 63.100 0.036 0.000 0.874 48 P CB -0.166 31.547 31.700 0.022 0.000 0.784 52 T N 1.584 116.204 114.554 0.110 0.000 2.746 52 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 52 T C 1.578 176.338 174.700 0.100 0.000 1.039 52 T CA 1.827 63.988 62.100 0.101 0.000 1.142 52 T CB -0.368 68.544 68.868 0.074 0.000 0.866 52 T HN 0.468 nan 8.240 nan 0.000 0.444 53 E N 0.219 120.498 120.200 0.132 0.000 2.077 53 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 53 E C 1.875 178.645 176.600 0.284 0.000 0.989 53 E CA 0.968 57.447 56.400 0.132 0.000 0.800 53 E CB -0.295 29.555 29.700 0.250 0.000 0.746 53 E HN 0.434 nan 8.360 nan 0.000 0.452 54 F N 0.521 120.523 119.950 0.087 0.000 2.126 54 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 54 F C 2.256 178.162 175.800 0.177 0.000 1.096 54 F CA 0.728 58.829 58.000 0.168 0.000 1.255 54 F CB -0.656 38.275 39.000 -0.115 0.000 0.997 54 F HN -0.117 nan 8.300 nan 0.000 0.479 55 V N -1.540 118.528 119.914 0.256 0.000 2.358 55 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 55 V C 2.538 178.707 176.094 0.125 0.000 1.047 55 V CA 1.949 64.342 62.300 0.156 0.000 1.035 55 V CB -0.799 31.094 31.823 0.117 0.000 0.658 55 V HN 0.374 nan 8.190 nan 0.000 0.452 56 S N -0.771 114.965 115.700 0.060 0.000 2.368 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 56 S C 1.892 176.461 174.600 -0.051 0.000 1.030 56 S CA 1.651 59.822 58.200 -0.049 0.000 0.999 56 S CB -0.405 62.684 63.200 -0.185 0.000 0.844 56 S HN 0.530 nan 8.310 nan 0.000 0.459 57 F N 1.623 121.559 119.950 -0.024 0.000 2.102 57 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 57 F C 2.652 178.556 175.800 0.173 0.000 1.105 57 F CA 0.912 58.869 58.000 -0.071 0.000 1.239 57 F CB -0.522 38.173 39.000 -0.508 0.000 0.991 57 F HN 0.284 nan 8.300 nan 0.000 0.474 58 A N -0.150 122.948 122.820 0.463 0.000 1.933 58 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 58 A C 2.082 179.833 177.584 0.277 0.000 1.175 58 A CA 1.804 54.066 52.037 0.375 0.000 0.628 58 A CB -0.673 18.429 19.000 0.171 0.000 0.814 58 A HN 0.323 nan 8.150 nan 0.000 0.444 59 R N -1.544 119.079 120.500 0.206 0.000 2.275 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 59 R C 1.433 177.845 176.300 0.187 0.000 0.989 59 R CA 0.538 56.735 56.100 0.161 0.000 1.016 59 R CB 0.028 30.387 30.300 0.100 0.000 0.918 59 R HN 0.292 nan 8.270 nan 0.000 0.473 60 R N -1.388 119.258 120.500 0.243 0.000 2.359 60 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 60 R C 0.855 177.415 176.300 0.433 0.000 0.913 60 R CA 0.044 56.299 56.100 0.258 0.000 1.075 60 R CB -0.243 30.197 30.300 0.234 0.000 1.087 60 R HN 0.236 nan 8.270 nan 0.000 0.515 61 Y N 1.032 121.522 120.300 0.316 0.000 2.114 61 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 61 Y C 2.037 178.092 175.900 0.259 0.000 1.165 61 Y CA 2.024 60.312 58.100 0.314 0.000 1.148 61 Y CB 0.147 38.750 38.460 0.238 0.000 0.972 61 Y HN 0.038 nan 8.280 nan 0.000 0.504 62 E N 0.402 120.740 120.200 0.230 0.000 2.106 62 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 62 E C 1.756 178.369 176.600 0.021 0.000 0.984 62 E CA 1.663 58.119 56.400 0.094 0.000 0.806 62 E CB -0.394 29.395 29.700 0.149 0.000 0.750 62 E HN 0.536 nan 8.360 nan 0.000 0.458 63 D N -0.739 119.681 120.400 0.033 0.000 2.117 63 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 63 D C 1.765 177.973 176.300 -0.154 0.000 0.987 63 D CA 0.909 54.877 54.000 -0.053 0.000 0.829 63 D CB -0.312 40.416 40.800 -0.119 0.000 0.961 63 D HN 0.267 nan 8.370 nan 0.000 0.460 64 F N 0.706 120.587 119.950 -0.116 0.000 2.146 64 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 64 F C 2.672 178.359 175.800 -0.188 0.000 1.096 64 F CA 0.781 58.688 58.000 -0.154 0.000 1.275 64 F CB -0.098 38.817 39.000 -0.141 0.000 1.008 64 F HN -0.129 nan 8.300 nan 0.000 0.480 65 Q N 0.478 120.223 119.800 -0.092 0.000 2.224 65 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 65 Q C 2.151 178.115 176.000 -0.060 0.000 0.970 65 Q CA 1.207 56.923 55.803 -0.145 0.000 0.865 65 Q CB -0.249 28.315 28.738 -0.290 0.000 0.922 65 Q HN 0.237 nan 8.270 nan 0.000 0.445 66 R N -0.787 119.685 120.500 -0.048 0.000 2.148 66 R HA -0.002 4.337 4.340 -0.000 0.000 0.227 66 R C 0.991 177.265 176.300 -0.043 0.000 1.103 66 R CA 0.821 56.903 56.100 -0.029 0.000 0.983 66 R CB 0.036 30.327 30.300 -0.014 0.000 0.874 66 R HN 0.296 nan 8.270 nan 0.000 0.451 67 L N -0.361 120.822 121.223 -0.068 0.000 2.628 67 L HA 0.274 4.614 4.340 -0.000 0.000 0.229 67 L C 0.756 177.548 176.870 -0.130 0.000 1.137 67 L CA 0.286 55.056 54.840 -0.118 0.000 0.909 67 L CB 0.734 42.690 42.059 -0.173 0.000 1.137 67 L HN 0.457 nan 8.230 nan 0.000 0.470 68 G N 0.911 109.680 108.800 -0.052 0.000 2.221 68 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 68 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 68 G C -0.072 174.858 174.900 0.051 0.000 1.041 68 G CA 0.203 45.305 45.100 0.003 0.000 0.807 68 G HN 0.150 nan 8.290 nan 0.000 0.502 69 V N 0.462 120.404 119.914 0.046 0.000 2.417 69 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 69 V C -0.247 175.875 176.094 0.047 0.000 1.024 69 V CA -1.124 61.244 62.300 0.113 0.000 0.861 69 V CB 1.876 33.821 31.823 0.203 0.000 0.985 69 V HN 0.244 nan 8.190 nan 0.000 0.436 70 D N 3.660 124.048 120.400 -0.021 0.000 2.217 70 D HA 0.623 5.263 4.640 -0.000 0.000 0.248 70 D C -0.444 175.694 176.300 -0.270 0.000 1.008 70 D CA -0.185 53.742 54.000 -0.122 0.000 0.914 70 D CB 2.355 43.074 40.800 -0.136 0.000 1.182 70 D HN 0.308 nan 8.370 nan 0.000 0.451 71 L N 1.575 122.629 121.223 -0.281 0.000 2.331 71 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 71 L C -0.090 176.482 176.870 -0.496 0.000 1.022 71 L CA -0.832 53.714 54.840 -0.489 0.000 0.812 71 L CB 1.883 43.530 42.059 -0.687 0.000 1.257 71 L HN 0.214 nan 8.230 nan 0.000 0.435 72 I N 0.943 121.020 120.570 -0.821 0.000 2.627 72 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 72 I C -0.090 175.316 176.117 -1.186 0.000 1.202 72 I CA -0.152 60.726 61.300 -0.703 0.000 1.050 72 I CB 1.641 39.406 38.000 -0.392 0.000 1.264 72 I HN 0.631 nan 8.210 nan 0.000 0.429 73 G N 7.268 115.536 108.800 -0.886 0.000 2.476 73 G HA2 0.529 4.489 3.960 -0.000 0.000 0.286 73 G HA3 0.529 4.489 3.960 -0.000 0.000 0.286 73 G C -1.360 173.475 174.900 -0.108 0.000 1.177 73 G CA -0.488 44.255 45.100 -0.596 0.000 0.870 73 G HN 0.487 nan 8.290 nan 0.000 0.528 74 L N 1.021 122.322 121.223 0.131 0.000 2.439 74 L HA 0.728 5.067 4.340 -0.000 0.000 0.270 74 L C -0.971 176.106 176.870 0.345 0.000 0.972 74 L CA -0.514 54.449 54.840 0.205 0.000 0.836 74 L CB 1.555 43.698 42.059 0.140 0.000 1.255 74 L HN 0.577 nan 8.230 nan 0.000 0.404 75 S N 3.378 119.290 115.700 0.354 0.000 2.541 75 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 75 S C -0.652 174.132 174.600 0.307 0.000 1.112 75 S CA -0.422 57.984 58.200 0.343 0.000 0.925 75 S CB 1.871 65.247 63.200 0.293 0.000 1.067 75 S HN 0.397 nan 8.310 nan 0.000 0.479 76 V N 5.121 125.153 119.914 0.197 0.000 2.055 76 V HA 0.396 4.516 4.120 -0.000 0.000 0.248 76 V C -0.195 175.966 176.094 0.112 0.000 1.476 76 V CA 0.223 62.600 62.300 0.128 0.000 1.417 76 V CB -1.069 30.801 31.823 0.080 0.000 1.465 76 V HN 0.725 nan 8.190 nan 0.000 0.502 77 D N 0.417 120.905 120.400 0.148 0.000 2.653 77 D HA 0.267 4.906 4.640 -0.000 0.000 0.258 77 D C -0.262 175.968 176.300 -0.117 0.000 1.252 77 D CA -0.292 53.760 54.000 0.087 0.000 0.777 77 D CB 2.390 43.295 40.800 0.175 0.000 1.339 77 D HN 0.421 nan 8.370 nan 0.000 0.422 78 S N -0.754 114.892 115.700 -0.090 0.000 2.576 78 S HA 0.050 4.519 4.470 -0.000 0.000 0.272 78 S C 1.290 175.617 174.600 -0.454 0.000 1.352 78 S CA -0.494 57.613 58.200 -0.155 0.000 1.021 78 S CB 1.236 64.508 63.200 0.120 0.000 0.887 78 S HN 0.325 nan 8.310 nan 0.000 0.542 79 V N 1.735 121.340 119.914 -0.515 0.000 2.626 79 V HA -0.048 4.072 4.120 -0.000 0.000 0.252 79 V C 1.495 177.377 176.094 -0.353 0.000 1.067 79 V CA 1.619 63.597 62.300 -0.537 0.000 1.081 79 V CB -1.114 30.379 31.823 -0.549 0.000 0.686 79 V HN 0.840 nan 8.190 nan 0.000 0.468 80 F N 0.055 120.014 119.950 0.015 0.000 2.187 80 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 80 F C 2.689 178.583 175.800 0.158 0.000 1.091 80 F CA 1.368 59.417 58.000 0.082 0.000 1.308 80 F CB -0.886 38.149 39.000 0.058 0.000 1.030 80 F HN 0.030 nan 8.300 nan 0.000 0.487 81 S N -0.937 114.962 115.700 0.331 0.000 2.419 81 S HA -0.186 4.283 4.470 -0.000 0.000 0.233 81 S C 1.693 176.548 174.600 0.424 0.000 1.016 81 S CA 1.105 59.529 58.200 0.373 0.000 0.974 81 S CB -0.444 62.936 63.200 0.299 0.000 0.786 81 S HN 0.360 nan 8.310 nan 0.000 0.492 82 H N 1.280 120.466 119.070 0.194 0.000 2.326 82 H HA 0.128 4.683 4.556 -0.000 0.000 0.301 82 H C 2.021 177.467 175.328 0.197 0.000 1.081 82 H CA 0.969 57.151 56.048 0.223 0.000 1.334 82 H CB -0.516 29.343 29.762 0.162 0.000 1.385 82 H HN 0.355 nan 8.280 nan 0.000 0.504 83 I N 0.242 120.988 120.570 0.292 0.000 2.315 83 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 83 I C 2.112 178.369 176.117 0.233 0.000 1.117 83 I CA 0.953 62.377 61.300 0.207 0.000 1.404 83 I CB -0.113 37.986 38.000 0.165 0.000 1.071 83 I HN 0.079 nan 8.210 nan 0.000 0.419 84 K N -0.044 120.543 120.400 0.311 0.000 2.148 84 K HA -0.209 4.110 4.320 -0.000 0.000 0.204 84 K C 1.810 178.675 176.600 0.443 0.000 1.050 84 K CA 1.164 57.690 56.287 0.398 0.000 0.942 84 K CB -0.489 32.302 32.500 0.484 0.000 0.724 84 K HN 0.414 nan 8.250 nan 0.000 0.446 85 W N 2.559 123.817 121.300 -0.070 0.000 2.388 85 W HA -0.060 4.600 4.660 -0.000 0.000 0.294 85 W C 1.698 178.145 176.519 -0.120 0.000 1.212 85 W CA 1.002 58.019 57.345 -0.547 0.000 1.271 85 W CB -0.128 28.821 29.460 -0.851 0.000 1.126 85 W HN -0.029 nan 8.180 nan 0.000 0.535 86 K N -0.065 120.345 120.400 0.017 0.000 2.097 86 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 86 K C 1.957 178.589 176.600 0.053 0.000 1.050 86 K CA 1.624 57.876 56.287 -0.057 0.000 0.938 86 K CB -0.267 32.210 32.500 -0.038 0.000 0.718 86 K HN 0.144 nan 8.250 nan 0.000 0.442 87 E N -0.353 119.937 120.200 0.150 0.000 2.077 87 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 87 E C 1.711 178.457 176.600 0.243 0.000 0.989 87 E CA 1.141 57.643 56.400 0.171 0.000 0.800 87 E CB -0.116 29.705 29.700 0.202 0.000 0.746 87 E HN 0.404 nan 8.360 nan 0.000 0.452 88 W N 1.373 122.791 121.300 0.196 0.000 2.358 88 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 88 W C 1.829 178.485 176.519 0.230 0.000 1.208 88 W CA 1.323 58.846 57.345 0.297 0.000 1.274 88 W CB -0.091 29.596 29.460 0.379 0.000 1.138 88 W HN -0.045 nan 8.180 nan 0.000 0.515 89 I N 0.153 120.955 120.570 0.388 0.000 2.202 89 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 89 I C 2.452 178.572 176.117 0.005 0.000 1.091 89 I CA 1.931 63.346 61.300 0.192 0.000 1.368 89 I CB -0.825 37.220 38.000 0.075 0.000 1.058 89 I HN 0.019 nan 8.210 nan 0.000 0.410 90 E N 0.933 121.130 120.200 -0.005 0.000 2.153 90 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 90 E C 2.378 178.926 176.600 -0.087 0.000 0.988 90 E CA 1.011 57.384 56.400 -0.045 0.000 0.811 90 E CB 0.085 29.762 29.700 -0.038 0.000 0.746 90 E HN 0.293 nan 8.360 nan 0.000 0.466 91 R N -0.877 119.554 120.500 -0.114 0.000 2.080 91 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 91 R C 2.095 178.156 176.300 -0.397 0.000 1.107 91 R CA 1.059 57.024 56.100 -0.225 0.000 0.980 91 R CB 0.052 30.226 30.300 -0.211 0.000 0.879 91 R HN 0.327 nan 8.270 nan 0.000 0.439 92 H N -0.839 117.931 119.070 -0.500 0.000 2.451 92 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 92 H C 1.861 176.981 175.328 -0.347 0.000 1.028 92 H CA 1.093 56.778 56.048 -0.605 0.000 1.349 92 H CB 0.559 29.490 29.762 -1.385 0.000 1.444 92 H HN 0.197 nan 8.280 nan 0.000 0.538 93 I N -0.671 119.813 120.570 -0.142 0.000 3.462 93 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 93 I C 1.409 177.505 176.117 -0.036 0.000 1.236 93 I CA 0.595 61.877 61.300 -0.030 0.000 1.418 93 I CB 0.616 38.646 38.000 0.049 0.000 1.102 93 I HN 0.251 nan 8.210 nan 0.000 0.441 94 G N 2.001 110.761 108.800 -0.067 0.000 2.147 94 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 94 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 94 G C -0.006 174.873 174.900 -0.036 0.000 1.005 94 G CA 0.050 45.115 45.100 -0.058 0.000 0.713 94 G HN 0.180 nan 8.290 nan 0.000 0.515 95 V N 0.406 120.304 119.914 -0.028 0.000 2.444 95 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 95 V C 0.686 176.751 176.094 -0.049 0.000 1.022 95 V CA -1.025 61.262 62.300 -0.022 0.000 0.850 95 V CB 1.703 33.532 31.823 0.008 0.000 0.992 95 V HN 0.443 nan 8.190 nan 0.000 0.426 96 R N 4.796 125.254 120.500 -0.070 0.000 2.298 96 R HA 0.403 4.742 4.340 -0.000 0.000 0.310 96 R C -0.707 175.483 176.300 -0.183 0.000 1.068 96 R CA -0.571 55.462 56.100 -0.112 0.000 0.957 96 R CB 0.571 30.807 30.300 -0.107 0.000 1.003 96 R HN 0.561 nan 8.270 nan 0.000 0.454 97 I N 8.707 129.125 120.570 -0.253 0.000 2.291 97 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 97 I C -1.605 174.178 176.117 -0.557 0.000 1.064 97 I CA -2.592 58.413 61.300 -0.492 0.000 1.269 97 I CB 0.986 38.665 38.000 -0.535 0.000 1.418 97 I HN 0.591 nan 8.210 nan 0.000 0.485 98 P HA 0.020 nan 4.420 nan 0.000 0.224 98 P C 0.377 177.523 177.300 -0.258 0.000 1.159 98 P CA 0.480 63.332 63.100 -0.412 0.000 0.824 98 P CB 0.103 31.405 31.700 -0.663 0.000 0.833 99 F N 1.328 121.182 119.950 -0.159 0.000 2.450 99 F HA 0.553 5.080 4.527 -0.000 0.000 0.339 99 F C -2.356 173.214 175.800 -0.382 0.000 1.146 99 F CA -3.512 54.373 58.000 -0.192 0.000 1.267 99 F CB -1.374 37.540 39.000 -0.144 0.000 1.178 99 F HN -0.194 nan 8.300 nan 0.000 0.585 100 P HA 0.344 nan 4.420 nan 0.000 0.278 100 P C -0.766 176.462 177.300 -0.120 0.000 1.238 100 P CA -0.146 62.640 63.100 -0.523 0.000 0.794 100 P CB 1.482 32.817 31.700 -0.608 0.000 0.955 101 I N 2.464 123.029 120.570 -0.007 0.000 2.433 101 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 101 I C 0.618 176.843 176.117 0.181 0.000 1.001 101 I CA -1.123 60.230 61.300 0.089 0.000 1.119 101 I CB 1.357 39.423 38.000 0.110 0.000 1.289 101 I HN 0.132 nan 8.210 nan 0.000 0.438 102 I N 5.083 125.737 120.570 0.141 0.000 2.496 102 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 102 I C 0.711 177.001 176.117 0.289 0.000 1.080 102 I CA 0.033 61.420 61.300 0.144 0.000 1.404 102 I CB 0.907 38.951 38.000 0.074 0.000 1.403 102 I HN 0.659 nan 8.210 nan 0.000 0.539 103 A N 4.723 127.613 122.820 0.117 0.000 2.269 103 A HA 0.319 4.639 4.320 -0.000 0.000 0.302 103 A C -0.235 177.347 177.584 -0.003 0.000 1.266 103 A CA -0.280 51.718 52.037 -0.065 0.000 0.894 103 A CB 0.160 18.971 19.000 -0.316 0.000 1.147 103 A HN 0.701 nan 8.150 nan 0.000 0.537 104 D N 3.512 123.943 120.400 0.052 0.000 2.795 104 D HA 0.293 4.933 4.640 -0.000 0.000 0.335 104 D C -2.465 173.857 176.300 0.037 0.000 1.262 104 D CA -1.585 52.446 54.000 0.051 0.000 0.885 104 D CB 0.805 41.659 40.800 0.090 0.000 1.047 104 D HN 0.310 nan 8.370 nan 0.000 0.500 105 P HA 0.076 nan 4.420 nan 0.000 0.272 105 P C 0.207 177.516 177.300 0.016 0.000 1.223 105 P CA 0.227 63.336 63.100 0.015 0.000 0.784 105 P CB 1.261 32.965 31.700 0.007 0.000 0.923 106 Q N 0.764 120.575 119.800 0.019 0.000 2.325 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.153 106 Q C 1.085 177.097 176.000 0.021 0.000 0.593 106 Q CA 1.235 57.048 55.803 0.016 0.000 1.337 106 Q CB -2.201 26.543 28.738 0.010 0.000 1.265 106 Q HN 0.927 nan 8.270 nan 0.000 0.987 107 G N -0.597 108.220 108.800 0.029 0.000 2.168 107 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.257 107 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.257 107 G C 0.469 175.387 174.900 0.029 0.000 0.997 107 G CA 1.286 46.410 45.100 0.039 0.000 0.708 107 G HN 0.415 nan 8.290 nan 0.000 0.520 108 T N -0.045 114.519 114.554 0.017 0.000 2.635 108 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 108 T C 2.551 177.250 174.700 -0.001 0.000 1.040 108 T CA 1.877 63.979 62.100 0.003 0.000 1.156 108 T CB -0.268 68.598 68.868 -0.003 0.000 0.863 108 T HN 0.361 nan 8.240 nan 0.000 0.430 109 V N 1.801 121.721 119.914 0.010 0.000 2.295 109 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 109 V C 2.958 179.064 176.094 0.020 0.000 1.049 109 V CA 1.665 63.970 62.300 0.008 0.000 1.024 109 V CB -1.318 30.523 31.823 0.029 0.000 0.648 109 V HN 0.559 nan 8.190 nan 0.000 0.447 110 A N -0.229 122.625 122.820 0.056 0.000 1.933 110 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 110 A C 2.402 180.031 177.584 0.075 0.000 1.175 110 A CA 2.001 54.094 52.037 0.093 0.000 0.628 110 A CB -0.553 18.517 19.000 0.116 0.000 0.814 110 A HN 0.476 nan 8.150 nan 0.000 0.444 111 R N -0.850 119.670 120.500 0.035 0.000 2.081 111 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 111 R C 2.411 178.687 176.300 -0.039 0.000 1.131 111 R CA 1.711 57.810 56.100 -0.001 0.000 0.960 111 R CB -0.191 30.101 30.300 -0.014 0.000 0.856 111 R HN 0.423 nan 8.270 nan 0.000 0.436 112 R N 0.645 121.117 120.500 -0.046 0.000 2.096 112 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 112 R C 1.862 178.105 176.300 -0.096 0.000 1.127 112 R CA 1.477 57.527 56.100 -0.083 0.000 0.968 112 R CB -0.478 29.762 30.300 -0.100 0.000 0.861 112 R HN 0.287 nan 8.270 nan 0.000 0.440 113 L N -0.767 120.416 121.223 -0.068 0.000 2.478 113 L HA 0.189 4.529 4.340 -0.000 0.000 0.223 113 L C 1.058 178.025 176.870 0.161 0.000 1.140 113 L CA 0.657 55.468 54.840 -0.047 0.000 0.842 113 L CB -0.158 41.859 42.059 -0.070 0.000 0.953 113 L HN 0.645 nan 8.230 nan 0.000 0.452 114 G N 0.010 108.881 108.800 0.120 0.000 2.137 114 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.237 114 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.237 114 G C 0.654 175.759 174.900 0.343 0.000 1.002 114 G CA 0.244 45.454 45.100 0.183 0.000 0.702 114 G HN 0.333 nan 8.290 nan 0.000 0.515 115 L N -1.087 120.315 121.223 0.299 0.000 2.418 115 L HA 0.389 4.728 4.340 -0.000 0.000 0.218 115 L C 1.155 178.171 176.870 0.243 0.000 1.125 115 L CA 0.618 55.644 54.840 0.309 0.000 0.835 115 L CB 0.074 42.309 42.059 0.294 0.000 0.953 115 L HN 0.234 nan 8.230 nan 0.000 0.454 116 L N -1.230 120.113 121.223 0.200 0.000 2.376 116 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 116 L C 0.526 177.478 176.870 0.138 0.000 0.987 116 L CA -0.381 54.556 54.840 0.161 0.000 0.828 116 L CB 2.009 44.126 42.059 0.097 0.000 1.249 116 L HN 0.025 nan 8.230 nan 0.000 0.409 117 H N 1.238 120.335 119.070 0.046 0.000 2.373 117 H HA 0.313 4.869 4.556 -0.000 0.000 0.290 117 H C 0.886 176.229 175.328 0.025 0.000 0.989 117 H CA 0.688 56.754 56.048 0.030 0.000 1.250 117 H CB 1.390 31.164 29.762 0.020 0.000 1.477 117 H HN 0.742 nan 8.280 nan 0.000 0.551 118 A N 0.973 123.889 122.820 0.160 0.000 3.711 118 A HA 0.299 4.619 4.320 -0.000 0.000 0.185 118 A C 0.046 177.671 177.584 0.069 0.000 1.697 118 A CA -0.181 51.912 52.037 0.093 0.000 1.787 118 A CB 0.559 19.606 19.000 0.079 0.000 1.545 118 A HN 0.134 nan 8.150 nan 0.000 0.553 119 E N -0.488 119.748 120.200 0.061 0.000 2.359 119 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 119 E C -0.283 176.353 176.600 0.061 0.000 0.920 119 E CA 0.408 56.839 56.400 0.051 0.000 0.788 119 E CB 1.637 31.360 29.700 0.038 0.000 1.279 119 E HN 1.061 nan 8.360 nan 0.000 0.438 120 S N -1.119 114.614 115.700 0.055 0.000 3.420 120 S HA -0.304 4.166 4.470 -0.000 0.000 0.367 120 S C 0.791 175.450 174.600 0.098 0.000 1.063 120 S CA 1.174 59.412 58.200 0.063 0.000 1.073 120 S CB -2.070 61.164 63.200 0.056 0.000 0.905 120 S HN 0.637 nan 8.310 nan 0.000 0.485 121 A N 2.066 124.948 122.820 0.102 0.000 2.109 121 A HA 0.426 4.746 4.320 -0.000 0.000 0.220 121 A C 2.282 179.923 177.584 0.095 0.000 1.613 121 A CA 2.300 54.428 52.037 0.152 0.000 0.620 121 A CB -1.485 17.598 19.000 0.137 0.000 1.212 121 A HN 2.229 nan 8.150 nan 0.000 0.508 122 T N -2.906 111.681 114.554 0.054 0.000 10.649 122 T HA -0.406 3.943 4.350 -0.000 0.000 0.405 122 T C 1.307 176.000 174.700 -0.012 0.000 1.545 122 T CA 2.449 64.547 62.100 -0.003 0.000 2.508 122 T CB -2.305 66.517 68.868 -0.077 0.000 2.850 122 T HN 0.680 nan 8.240 nan 0.000 1.062 123 H N 1.824 120.937 119.070 0.071 0.000 2.387 123 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 123 H C 2.867 178.250 175.328 0.090 0.000 1.090 123 H CA 2.313 58.404 56.048 0.072 0.000 1.332 123 H CB -0.626 29.169 29.762 0.054 0.000 1.386 123 H HN 0.935 nan 8.280 nan 0.000 0.516 124 T N -0.631 114.050 114.554 0.212 0.000 3.007 124 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 124 T C 1.201 176.021 174.700 0.199 0.000 1.107 124 T CA 0.137 62.344 62.100 0.178 0.000 1.118 124 T CB -0.686 68.269 68.868 0.145 0.000 0.889 124 T HN -0.071 nan 8.240 nan 0.000 0.506 125 V N 2.881 122.900 119.914 0.175 0.000 2.266 125 V HA 0.284 4.404 4.120 -0.000 0.000 0.240 125 V C 0.831 177.017 176.094 0.154 0.000 1.225 125 V CA 0.164 62.568 62.300 0.175 0.000 1.237 125 V CB -0.944 30.966 31.823 0.146 0.000 1.343 125 V HN 0.377 nan 8.190 nan 0.000 0.496 126 R N 2.383 122.982 120.500 0.165 0.000 2.517 126 R HA 0.228 4.567 4.340 -0.000 0.000 0.434 126 R C 0.508 176.820 176.300 0.019 0.000 0.884 126 R CA 0.032 56.196 56.100 0.107 0.000 1.090 126 R CB 1.343 31.741 30.300 0.164 0.000 1.601 126 R HN 0.649 nan 8.270 nan 0.000 0.579 127 G N 0.240 108.995 108.800 -0.075 0.000 2.476 127 G HA2 0.453 4.413 3.960 -0.000 0.000 0.286 127 G HA3 0.453 4.413 3.960 -0.000 0.000 0.286 127 G C -0.542 174.104 174.900 -0.423 0.000 1.177 127 G CA -0.130 44.620 45.100 -0.584 0.000 0.870 127 G HN -0.058 nan 8.290 nan 0.000 0.528 128 V N 1.120 120.655 119.914 -0.632 0.000 2.483 128 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 128 V C -1.092 174.714 176.094 -0.479 0.000 1.027 128 V CA -0.568 61.550 62.300 -0.303 0.000 0.855 128 V CB 1.259 33.025 31.823 -0.096 0.000 0.995 128 V HN 0.572 nan 8.190 nan 0.000 0.424 129 F N 4.900 124.809 119.950 -0.068 0.000 2.426 129 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 129 F C 0.155 175.845 175.800 -0.184 0.000 1.124 129 F CA -0.504 57.452 58.000 -0.073 0.000 1.008 129 F CB 1.538 40.556 39.000 0.030 0.000 1.139 129 F HN 0.259 nan 8.300 nan 0.000 0.452 130 I N 4.750 125.315 120.570 -0.008 0.000 2.307 130 I HA 0.360 4.529 4.170 -0.000 0.000 0.289 130 I C -0.874 175.105 176.117 -0.230 0.000 1.021 130 I CA -0.643 60.604 61.300 -0.088 0.000 1.224 130 I CB 1.050 39.084 38.000 0.055 0.000 1.376 130 I HN 0.218 nan 8.210 nan 0.000 0.470 131 V N 5.704 125.284 119.914 -0.557 0.000 2.448 131 V HA 0.248 4.367 4.120 -0.000 0.000 0.295 131 V C -0.163 175.468 176.094 -0.773 0.000 1.025 131 V CA -0.809 61.049 62.300 -0.737 0.000 0.859 131 V CB 1.756 32.787 31.823 -1.319 0.000 0.988 131 V HN 0.761 nan 8.190 nan 0.000 0.431 132 D N 4.439 124.245 120.400 -0.990 0.000 2.414 132 D HA 0.324 4.964 4.640 -0.000 0.000 0.259 132 D C 1.170 176.875 176.300 -0.991 0.000 1.269 132 D CA 0.013 52.923 54.000 -1.817 0.000 1.028 132 D CB 1.039 40.781 40.800 -1.764 0.000 1.093 132 D HN 0.480 nan 8.370 nan 0.000 0.545 133 A N -0.648 121.641 122.820 -0.884 0.000 2.168 133 A HA -0.069 4.250 4.320 -0.000 0.000 0.215 133 A C 1.976 179.483 177.584 -0.129 0.000 1.152 133 A CA 0.684 52.587 52.037 -0.222 0.000 0.716 133 A CB -0.550 18.480 19.000 0.050 0.000 0.794 133 A HN 0.501 nan 8.150 nan 0.000 0.465 134 R N -1.324 119.059 120.500 -0.196 0.000 2.310 134 R HA 0.221 4.561 4.340 -0.000 0.000 0.202 134 R C 1.147 177.402 176.300 -0.075 0.000 0.933 134 R CA 0.546 56.584 56.100 -0.102 0.000 1.054 134 R CB 0.038 30.278 30.300 -0.100 0.000 0.985 134 R HN 0.607 nan 8.270 nan 0.000 0.489 135 G N 0.650 109.387 108.800 -0.105 0.000 2.137 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 135 G C -0.118 174.768 174.900 -0.024 0.000 1.002 135 G CA -0.054 45.038 45.100 -0.013 0.000 0.702 135 G HN 0.136 nan 8.290 nan 0.000 0.515 136 V N 1.376 121.208 119.914 -0.138 0.000 2.435 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 136 V C 1.082 177.093 176.094 -0.139 0.000 1.030 136 V CA -0.905 61.336 62.300 -0.099 0.000 0.881 136 V CB 1.681 33.439 31.823 -0.109 0.000 0.983 136 V HN 0.323 nan 8.190 nan 0.000 0.445 137 I N 6.222 126.783 120.570 -0.015 0.000 2.662 137 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 137 I C 1.313 177.423 176.117 -0.010 0.000 1.161 137 I CA 0.230 61.547 61.300 0.029 0.000 1.415 137 I CB 0.332 38.444 38.000 0.187 0.000 1.385 137 I HN 0.624 nan 8.210 nan 0.000 0.552 138 R N 3.374 123.848 120.500 -0.043 0.000 2.191 138 R HA 0.271 4.611 4.340 -0.000 0.000 0.196 138 R C 0.001 176.322 176.300 0.035 0.000 0.991 138 R CA 0.527 56.615 56.100 -0.020 0.000 1.075 138 R CB 0.340 30.612 30.300 -0.047 0.000 1.040 138 R HN 0.514 nan 8.270 nan 0.000 0.526 139 T N 0.943 115.523 114.554 0.044 0.000 2.933 139 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 139 T C -0.584 174.125 174.700 0.014 0.000 1.092 139 T CA -0.491 61.636 62.100 0.045 0.000 1.008 139 T CB 2.603 71.507 68.868 0.060 0.000 1.102 139 T HN -0.132 nan 8.240 nan 0.000 0.469 140 M N 3.036 122.629 119.600 -0.011 0.000 2.327 140 M HA 0.585 5.065 4.480 -0.000 0.000 0.298 140 M C -1.514 174.714 176.300 -0.120 0.000 1.065 140 M CA -0.636 54.574 55.300 -0.149 0.000 0.916 140 M CB 2.038 34.601 32.600 -0.061 0.000 1.630 140 M HN 0.322 nan 8.290 nan 0.000 0.442 141 L N 3.027 124.076 121.223 -0.290 0.000 2.385 141 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 141 L C -1.614 175.074 176.870 -0.305 0.000 0.990 141 L CA -0.669 54.106 54.840 -0.108 0.000 0.821 141 L CB 1.681 43.810 42.059 0.117 0.000 1.279 141 L HN 0.621 nan 8.230 nan 0.000 0.412 142 Y N 2.129 122.424 120.300 -0.007 0.000 2.749 142 Y HA 0.417 4.967 4.550 -0.000 0.000 0.343 142 Y C -0.727 175.168 175.900 -0.009 0.000 1.015 142 Y CA -0.599 57.504 58.100 0.006 0.000 1.270 142 Y CB 0.719 39.151 38.460 -0.046 0.000 1.097 142 Y HN 0.329 nan 8.280 nan 0.000 0.571 143 Y N 4.116 124.457 120.300 0.068 0.000 2.310 143 Y HA 0.382 4.931 4.550 -0.000 0.000 0.326 143 Y C -1.909 174.040 175.900 0.082 0.000 1.151 143 Y CA -2.769 55.368 58.100 0.063 0.000 1.195 143 Y CB 0.657 39.137 38.460 0.035 0.000 1.210 143 Y HN 0.343 nan 8.280 nan 0.000 0.483 144 P HA 0.041 nan 4.420 nan 0.000 0.274 144 P C 0.182 177.585 177.300 0.171 0.000 1.256 144 P CA -0.287 62.909 63.100 0.160 0.000 0.795 144 P CB 0.821 32.585 31.700 0.107 0.000 1.038 145 M N -0.084 119.610 119.600 0.158 0.000 2.374 145 M HA -0.076 4.403 4.480 -0.000 0.000 0.264 145 M C 1.437 177.817 176.300 0.132 0.000 1.067 145 M CA 1.622 57.016 55.300 0.157 0.000 1.103 145 M CB -0.987 31.720 32.600 0.177 0.000 1.402 145 M HN 0.238 nan 8.290 nan 0.000 0.444 146 E N 1.527 121.795 120.200 0.114 0.000 2.476 146 E HA 0.125 4.474 4.350 -0.000 0.000 0.191 146 E C -0.031 176.624 176.600 0.091 0.000 1.064 146 E CA 0.141 56.595 56.400 0.090 0.000 0.866 146 E CB 0.136 29.877 29.700 0.068 0.000 0.952 146 E HN 0.634 nan 8.360 nan 0.000 0.492 147 L N 1.145 122.440 121.223 0.119 0.000 2.376 147 L HA 0.533 4.872 4.340 -0.000 0.000 0.275 147 L C -0.105 176.838 176.870 0.121 0.000 0.987 147 L CA -0.799 54.121 54.840 0.134 0.000 0.828 147 L CB 1.829 44.001 42.059 0.189 0.000 1.249 147 L HN 0.059 nan 8.230 nan 0.000 0.409 148 G N 3.965 112.803 108.800 0.063 0.000 2.432 148 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 148 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 148 G C -0.143 174.672 174.900 -0.141 0.000 1.238 148 G CA -0.492 44.601 45.100 -0.012 0.000 0.838 148 G HN 0.662 nan 8.290 nan 0.000 0.547 149 R N -0.040 120.248 120.500 -0.353 0.000 2.801 149 R HA 0.233 4.573 4.340 -0.000 0.000 0.273 149 R C -0.414 175.638 176.300 -0.412 0.000 1.080 149 R CA -0.639 55.018 56.100 -0.738 0.000 1.197 149 R CB 0.587 30.404 30.300 -0.805 0.000 1.109 149 R HN 0.353 nan 8.270 nan 0.000 0.535 150 L N 2.123 123.133 121.223 -0.355 0.000 2.287 150 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 150 L C 0.554 177.283 176.870 -0.235 0.000 1.055 150 L CA 0.042 54.766 54.840 -0.193 0.000 0.863 150 L CB 1.441 43.469 42.059 -0.052 0.000 1.245 150 L HN 0.509 nan 8.230 nan 0.000 0.432 151 V N 3.209 122.924 119.914 -0.332 0.000 2.490 151 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 151 V C 1.556 177.517 176.094 -0.223 0.000 1.061 151 V CA 1.743 63.795 62.300 -0.413 0.000 1.064 151 V CB -0.576 30.841 31.823 -0.677 0.000 0.670 151 V HN 0.760 nan 8.190 nan 0.000 0.461 152 D N -0.295 119.995 120.400 -0.184 0.000 2.264 152 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 152 D C 2.158 178.378 176.300 -0.133 0.000 0.966 152 D CA 1.059 54.956 54.000 -0.171 0.000 0.864 152 D CB 0.061 40.818 40.800 -0.071 0.000 0.933 152 D HN 0.493 nan 8.370 nan 0.000 0.499 153 E N 1.065 121.221 120.200 -0.073 0.000 2.072 153 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 153 E C 2.098 178.688 176.600 -0.016 0.000 0.982 153 E CA 0.599 56.990 56.400 -0.013 0.000 0.803 153 E CB -0.349 29.371 29.700 0.033 0.000 0.755 153 E HN 0.274 nan 8.360 nan 0.000 0.453 154 I N 0.206 120.768 120.570 -0.014 0.000 2.286 154 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 154 I C 2.253 178.351 176.117 -0.031 0.000 1.115 154 I CA 0.800 62.140 61.300 0.066 0.000 1.392 154 I CB -0.219 37.913 38.000 0.221 0.000 1.065 154 I HN 0.145 nan 8.210 nan 0.000 0.418 155 L N 0.096 121.140 121.223 -0.300 0.000 2.056 155 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 155 L C 2.784 179.403 176.870 -0.417 0.000 1.078 155 L CA 1.183 55.598 54.840 -0.709 0.000 0.749 155 L CB -0.499 40.694 42.059 -1.442 0.000 0.901 155 L HN 0.184 nan 8.230 nan 0.000 0.433 156 R N 0.624 121.022 120.500 -0.170 0.000 2.073 156 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 156 R C 2.318 178.661 176.300 0.071 0.000 1.134 156 R CA 1.637 57.798 56.100 0.102 0.000 0.952 156 R CB -0.297 30.088 30.300 0.142 0.000 0.850 156 R HN 0.272 nan 8.270 nan 0.000 0.433 157 I N 0.710 121.297 120.570 0.029 0.000 2.127 157 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 157 I C 2.447 178.565 176.117 0.001 0.000 1.075 157 I CA 1.735 63.057 61.300 0.037 0.000 1.334 157 I CB -0.424 37.614 38.000 0.063 0.000 1.040 157 I HN 0.164 nan 8.210 nan 0.000 0.405 158 V N -0.768 119.118 119.914 -0.046 0.000 2.427 158 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 158 V C 2.493 178.405 176.094 -0.303 0.000 1.051 158 V CA 1.947 64.130 62.300 -0.195 0.000 1.048 158 V CB -0.869 30.832 31.823 -0.203 0.000 0.666 158 V HN 0.301 nan 8.190 nan 0.000 0.456 159 K N 1.961 122.270 120.400 -0.152 0.000 2.025 159 K HA 0.060 4.380 4.320 -0.000 0.000 0.207 159 K C 2.144 178.694 176.600 -0.084 0.000 1.049 159 K CA 2.029 58.275 56.287 -0.068 0.000 0.933 159 K CB -1.021 31.575 32.500 0.161 0.000 0.714 159 K HN 0.516 nan 8.250 nan 0.000 0.438 160 A N 0.199 122.979 122.820 -0.067 0.000 1.969 160 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 160 A C 2.078 179.527 177.584 -0.225 0.000 1.169 160 A CA 1.318 53.208 52.037 -0.245 0.000 0.635 160 A CB -0.561 18.315 19.000 -0.207 0.000 0.810 160 A HN 0.324 nan 8.150 nan 0.000 0.445 161 L N -0.294 120.857 121.223 -0.121 0.000 2.072 161 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 161 L C 2.264 179.121 176.870 -0.022 0.000 1.079 161 L CA 1.792 56.619 54.840 -0.022 0.000 0.752 161 L CB -0.411 41.731 42.059 0.138 0.000 0.906 161 L HN 0.277 nan 8.230 nan 0.000 0.436 162 K N -0.864 119.430 120.400 -0.177 0.000 2.147 162 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 162 K C 2.049 178.596 176.600 -0.089 0.000 1.049 162 K CA 1.185 57.373 56.287 -0.166 0.000 0.936 162 K CB -0.185 32.108 32.500 -0.345 0.000 0.722 162 K HN 0.322 nan 8.250 nan 0.000 0.446 163 L N -0.399 120.748 121.223 -0.127 0.000 2.109 163 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 163 L C 2.454 179.254 176.870 -0.116 0.000 1.086 163 L CA 1.224 55.990 54.840 -0.123 0.000 0.760 163 L CB -0.575 41.365 42.059 -0.199 0.000 0.910 163 L HN 0.310 nan 8.230 nan 0.000 0.437 164 G N -0.710 108.009 108.800 -0.134 0.000 2.403 164 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 164 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 164 G C 1.137 176.016 174.900 -0.036 0.000 1.154 164 G CA 0.542 45.578 45.100 -0.106 0.000 0.784 164 G HN 0.260 nan 8.290 nan 0.000 0.538 165 D N 0.982 121.387 120.400 0.008 0.000 2.097 165 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 165 D C 3.047 179.366 176.300 0.032 0.000 0.984 165 D CA 1.699 55.727 54.000 0.046 0.000 0.826 165 D CB -0.348 40.525 40.800 0.121 0.000 0.973 165 D HN 0.435 nan 8.370 nan 0.000 0.460 166 S N 0.388 116.102 115.700 0.023 0.000 2.355 166 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 166 S C 1.814 176.422 174.600 0.013 0.000 1.031 166 S CA 0.542 58.755 58.200 0.021 0.000 0.993 166 S CB -0.413 62.795 63.200 0.014 0.000 0.859 166 S HN 0.059 nan 8.310 nan 0.000 0.453 167 L N 1.349 122.571 121.223 -0.001 0.000 2.610 167 L HA 0.324 4.664 4.340 -0.000 0.000 0.232 167 L C 0.662 177.533 176.870 0.002 0.000 1.149 167 L CA 0.625 55.467 54.840 0.003 0.000 0.872 167 L CB -1.605 40.450 42.059 -0.006 0.000 0.992 167 L HN 0.355 nan 8.230 nan 0.000 0.447 168 K N 0.155 120.554 120.400 -0.002 0.000 3.148 168 K HA -0.210 4.109 4.320 -0.000 0.000 0.267 168 K C -0.024 176.561 176.600 -0.024 0.000 0.996 168 K CA 0.438 56.723 56.287 -0.003 0.000 0.737 168 K CB -0.780 31.728 32.500 0.013 0.000 1.308 168 K HN 0.183 nan 8.250 nan 0.000 0.470 169 R N -0.477 119.995 120.500 -0.048 0.000 2.888 169 R HA 0.721 5.061 4.340 -0.000 0.000 0.266 169 R C -0.403 175.838 176.300 -0.098 0.000 1.020 169 R CA -0.504 55.550 56.100 -0.077 0.000 0.963 169 R CB 1.785 32.034 30.300 -0.084 0.000 1.197 169 R HN 0.194 nan 8.270 nan 0.000 0.481 170 A N 0.902 123.653 122.820 -0.115 0.000 2.306 170 A HA 0.598 4.917 4.320 -0.000 0.000 0.330 170 A C -0.516 176.958 177.584 -0.184 0.000 1.146 170 A CA -0.600 51.360 52.037 -0.128 0.000 0.827 170 A CB 1.172 20.107 19.000 -0.109 0.000 1.178 170 A HN 0.314 nan 8.150 nan 0.000 0.490 171 V N 4.149 123.942 119.914 -0.203 0.000 2.370 171 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 171 V C -1.687 174.319 176.094 -0.147 0.000 1.029 171 V CA -1.046 61.080 62.300 -0.290 0.000 0.870 171 V CB 0.959 32.556 31.823 -0.375 0.000 0.984 171 V HN 0.937 nan 8.190 nan 0.000 0.451 172 P HA 0.339 nan 4.420 nan 0.000 0.277 172 P C -0.418 176.924 177.300 0.068 0.000 1.276 172 P CA -0.390 62.706 63.100 -0.007 0.000 0.788 172 P CB 0.774 32.487 31.700 0.023 0.000 1.114 173 A N 0.372 123.227 122.820 0.059 0.000 2.425 173 A HA 0.223 4.542 4.320 -0.000 0.000 0.249 173 A C 0.621 178.263 177.584 0.097 0.000 1.084 173 A CA 0.120 52.198 52.037 0.069 0.000 0.781 173 A CB -0.756 18.271 19.000 0.045 0.000 1.019 173 A HN 0.707 nan 8.150 nan 0.000 0.490 174 D N -1.076 119.383 120.400 0.098 0.000 3.059 174 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 174 D C -0.158 176.208 176.300 0.109 0.000 1.144 174 D CA 1.612 55.661 54.000 0.082 0.000 0.975 174 D CB -1.876 38.944 40.800 0.034 0.000 1.125 174 D HN 0.780 nan 8.370 nan 0.000 0.412 175 W N 2.800 124.090 121.300 -0.017 0.000 2.314 175 W HA 0.172 4.832 4.660 -0.000 0.000 0.339 175 W C -1.552 174.961 176.519 -0.010 0.000 1.293 175 W CA -0.570 56.764 57.345 -0.019 0.000 1.288 175 W CB 0.598 30.046 29.460 -0.020 0.000 1.186 175 W HN -0.093 nan 8.180 nan 0.000 0.566 176 P HA 0.120 nan 4.420 nan 0.000 0.248 176 P C -0.697 176.262 177.300 -0.568 0.000 1.708 176 P CA 0.292 62.557 63.100 -1.391 0.000 1.062 176 P CB 0.246 30.888 31.700 -1.763 0.000 1.562 177 N N 0.432 118.961 118.700 -0.285 0.000 2.480 177 N HA 0.046 4.786 4.740 -0.000 0.000 0.281 177 N C -0.088 175.372 175.510 -0.083 0.000 1.381 177 N CA -0.175 52.777 53.050 -0.162 0.000 0.903 177 N CB 0.005 38.417 38.487 -0.125 0.000 1.274 177 N HN 0.245 nan 8.380 nan 0.000 0.505 178 N N 1.176 119.840 118.700 -0.061 0.000 2.454 178 N HA -0.039 4.700 4.740 -0.000 0.000 0.260 178 N C 0.657 176.142 175.510 -0.042 0.000 1.218 178 N CA 0.293 53.332 53.050 -0.019 0.000 0.904 178 N CB 1.162 39.660 38.487 0.017 0.000 1.065 178 N HN 0.099 nan 8.380 nan 0.000 0.462 179 E N 2.836 123.015 120.200 -0.034 0.000 2.160 179 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 179 E C 1.369 177.934 176.600 -0.060 0.000 0.991 179 E CA 1.437 57.812 56.400 -0.040 0.000 0.810 179 E CB 0.175 29.857 29.700 -0.030 0.000 0.742 179 E HN 0.671 nan 8.360 nan 0.000 0.466 180 I N -0.180 120.342 120.570 -0.081 0.000 2.364 180 I HA -0.039 4.130 4.170 -0.000 0.000 0.241 180 I C 2.079 178.074 176.117 -0.203 0.000 1.082 180 I CA 0.748 61.963 61.300 -0.140 0.000 1.401 180 I CB -0.046 37.858 38.000 -0.160 0.000 1.126 180 I HN 0.081 nan 8.210 nan 0.000 0.429 181 I N -1.807 118.614 120.570 -0.250 0.000 4.081 181 I HA 0.555 4.725 4.170 -0.000 0.000 0.333 181 I C 1.233 177.287 176.117 -0.104 0.000 1.413 181 I CA 0.129 61.214 61.300 -0.357 0.000 1.110 181 I CB 0.271 37.689 38.000 -0.969 0.000 1.082 181 I HN 0.299 nan 8.210 nan 0.000 0.402 182 G N 3.848 112.609 108.800 -0.066 0.000 2.601 182 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.306 182 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.306 182 G C 0.676 175.532 174.900 -0.075 0.000 1.172 182 G CA 0.834 45.902 45.100 -0.053 0.000 0.966 182 G HN 0.765 nan 8.290 nan 0.000 0.542 183 E N 1.624 121.795 120.200 -0.048 0.000 2.476 183 E HA 0.444 4.794 4.350 -0.000 0.000 0.196 183 E C 1.228 178.040 176.600 0.353 0.000 1.029 183 E CA 0.252 56.608 56.400 -0.074 0.000 0.896 183 E CB 0.138 29.741 29.700 -0.161 0.000 1.012 183 E HN 0.879 nan 8.360 nan 0.000 0.475 184 G N 1.427 110.406 108.800 0.299 0.000 2.554 184 G HA2 0.352 4.312 3.960 -0.000 0.000 0.238 184 G HA3 0.352 4.312 3.960 -0.000 0.000 0.238 184 G C -0.506 174.595 174.900 0.335 0.000 1.259 184 G CA -0.383 44.946 45.100 0.381 0.000 0.843 184 G HN 0.141 nan 8.290 nan 0.000 0.582 185 L N 0.824 122.203 121.223 0.261 0.000 2.365 185 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 185 L C -0.024 176.882 176.870 0.060 0.000 1.000 185 L CA -0.848 54.027 54.840 0.058 0.000 0.819 185 L CB 2.258 44.293 42.059 -0.039 0.000 1.284 185 L HN 0.356 nan 8.230 nan 0.000 0.418 186 I N 2.722 123.257 120.570 -0.057 0.000 2.471 186 I HA 0.091 4.260 4.170 -0.000 0.000 0.286 186 I C -0.054 175.990 176.117 -0.122 0.000 1.079 186 I CA -0.408 60.831 61.300 -0.101 0.000 1.398 186 I CB 1.337 39.207 38.000 -0.217 0.000 1.403 186 I HN 0.216 nan 8.210 nan 0.000 0.530 187 V N 8.903 128.716 119.914 -0.169 0.000 2.470 187 V HA 0.120 4.240 4.120 -0.000 0.000 0.276 187 V C -2.002 174.002 176.094 -0.150 0.000 1.040 187 V CA -1.568 60.585 62.300 -0.245 0.000 1.008 187 V CB 0.107 31.582 31.823 -0.579 0.000 0.990 187 V HN 0.605 nan 8.190 nan 0.000 0.477 188 P HA 0.079 nan 4.420 nan 0.000 0.260 188 P C -2.218 175.088 177.300 0.010 0.000 1.185 188 P CA -0.554 62.524 63.100 -0.037 0.000 0.763 188 P CB -0.285 31.404 31.700 -0.018 0.000 0.776 189 P HA 0.125 nan 4.420 nan 0.000 0.267 189 P C -2.488 174.933 177.300 0.200 0.000 1.200 189 P CA -1.151 62.037 63.100 0.147 0.000 0.772 189 P CB -0.613 31.188 31.700 0.168 0.000 0.855 190 P HA 0.062 nan 4.420 nan 0.000 0.268 190 P C 0.872 178.328 177.300 0.261 0.000 1.205 190 P CA 0.213 63.472 63.100 0.266 0.000 0.771 190 P CB 0.097 31.985 31.700 0.313 0.000 0.858 191 T N -2.656 111.985 114.554 0.145 0.000 3.054 191 T HA 0.157 4.506 4.350 -0.000 0.000 0.255 191 T C 0.632 175.365 174.700 0.055 0.000 1.035 191 T CA 0.137 62.302 62.100 0.109 0.000 0.941 191 T CB -0.424 68.489 68.868 0.075 0.000 1.026 191 T HN 0.524 nan 8.240 nan 0.000 0.533 192 T N -1.500 113.070 114.554 0.027 0.000 2.926 192 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 192 T C 0.745 175.391 174.700 -0.090 0.000 1.054 192 T CA -0.565 61.523 62.100 -0.021 0.000 1.015 192 T CB 2.447 71.310 68.868 -0.009 0.000 1.167 192 T HN -0.100 nan 8.240 nan 0.000 0.526 193 E N 0.431 120.568 120.200 -0.105 0.000 2.028 193 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 193 E C 1.404 177.918 176.600 -0.143 0.000 0.988 193 E CA 2.142 58.446 56.400 -0.161 0.000 0.799 193 E CB -0.295 29.337 29.700 -0.113 0.000 0.755 193 E HN 0.877 nan 8.360 nan 0.000 0.447 194 D N -0.727 119.626 120.400 -0.079 0.000 2.323 194 D HA -0.092 4.547 4.640 -0.000 0.000 0.209 194 D C 1.650 177.934 176.300 -0.027 0.000 0.973 194 D CA 0.293 54.262 54.000 -0.052 0.000 0.874 194 D CB -0.262 40.519 40.800 -0.031 0.000 0.930 194 D HN 0.195 nan 8.370 nan 0.000 0.521 195 Q N 0.152 119.942 119.800 -0.017 0.000 2.084 195 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 195 Q C 2.208 178.237 176.000 0.050 0.000 0.978 195 Q CA 1.533 57.353 55.803 0.028 0.000 0.844 195 Q CB -0.150 28.618 28.738 0.049 0.000 0.898 195 Q HN 0.450 nan 8.270 nan 0.000 0.426 196 A N 0.739 123.552 122.820 -0.012 0.000 1.930 196 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 196 A C 1.971 179.560 177.584 0.007 0.000 1.175 196 A CA 1.179 53.218 52.037 0.004 0.000 0.627 196 A CB -0.389 18.358 19.000 -0.422 0.000 0.815 196 A HN 0.193 nan 8.150 nan 0.000 0.443 197 R N -0.573 119.896 120.500 -0.053 0.000 2.075 197 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 197 R C 2.315 178.627 176.300 0.019 0.000 1.126 197 R CA 1.257 57.343 56.100 -0.023 0.000 0.963 197 R CB -0.311 29.963 30.300 -0.043 0.000 0.858 197 R HN 0.470 nan 8.270 nan 0.000 0.435 198 A N 0.319 123.155 122.820 0.026 0.000 1.969 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 198 A C 2.072 179.694 177.584 0.064 0.000 1.169 198 A CA 1.123 53.182 52.037 0.037 0.000 0.635 198 A CB -0.295 18.726 19.000 0.035 0.000 0.810 198 A HN 0.180 nan 8.150 nan 0.000 0.445 199 R N -0.856 119.707 120.500 0.105 0.000 2.075 199 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 199 R C 2.036 178.416 176.300 0.132 0.000 1.126 199 R CA 1.700 57.895 56.100 0.159 0.000 0.963 199 R CB -0.297 30.139 30.300 0.226 0.000 0.858 199 R HN 0.424 nan 8.270 nan 0.000 0.435 200 M N 0.005 119.676 119.600 0.119 0.000 2.349 200 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 200 M C 1.400 177.729 176.300 0.048 0.000 1.076 200 M CA 1.376 56.732 55.300 0.092 0.000 1.126 200 M CB -0.393 32.270 32.600 0.105 0.000 1.392 200 M HN 0.203 nan 8.290 nan 0.000 0.440 201 E N 0.156 120.378 120.200 0.037 0.000 2.299 201 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 201 E C 2.087 178.686 176.600 -0.001 0.000 0.998 201 E CA 1.091 57.500 56.400 0.015 0.000 0.851 201 E CB 0.207 29.913 29.700 0.011 0.000 0.795 201 E HN 0.520 nan 8.360 nan 0.000 0.492 202 S N -0.344 115.355 115.700 -0.003 0.000 2.345 202 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 202 S C 1.899 176.456 174.600 -0.072 0.000 1.031 202 S CA 0.818 58.993 58.200 -0.041 0.000 0.984 202 S CB -0.390 62.778 63.200 -0.054 0.000 0.874 202 S HN 0.315 nan 8.310 nan 0.000 0.451 203 G N 1.667 110.427 108.800 -0.067 0.000 2.143 203 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.248 203 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.248 203 G C 0.650 175.455 174.900 -0.158 0.000 0.991 203 G CA 0.596 45.645 45.100 -0.084 0.000 0.689 203 G HN 0.855 nan 8.290 nan 0.000 0.522 204 Q N -1.323 118.308 119.800 -0.282 0.000 2.432 204 Q HA 0.318 4.658 4.340 -0.000 0.000 0.205 204 Q C 0.451 176.112 176.000 -0.565 0.000 0.945 204 Q CA 0.374 55.899 55.803 -0.463 0.000 0.924 204 Q CB 0.152 28.512 28.738 -0.629 0.000 1.016 204 Q HN 0.624 nan 8.270 nan 0.000 0.503 205 Y N 0.687 120.920 120.300 -0.111 0.000 2.446 205 Y HA 0.465 5.015 4.550 -0.000 0.000 0.345 205 Y C -0.151 175.566 175.900 -0.306 0.000 0.984 205 Y CA -1.621 56.363 58.100 -0.192 0.000 1.058 205 Y CB 1.404 39.786 38.460 -0.131 0.000 1.220 205 Y HN -0.161 nan 8.280 nan 0.000 0.455 206 R N 1.439 121.702 120.500 -0.394 0.000 2.623 206 R HA 0.335 4.674 4.340 -0.000 0.000 0.271 206 R C -0.316 175.523 176.300 -0.769 0.000 1.043 206 R CA 0.099 55.755 56.100 -0.741 0.000 1.083 206 R CB 0.696 30.194 30.300 -1.336 0.000 0.974 206 R HN 0.570 nan 8.270 nan 0.000 0.436 207 S N 1.510 116.976 115.700 -0.391 0.000 2.564 207 S HA 0.436 4.906 4.470 -0.000 0.000 0.274 207 S C -0.449 174.215 174.600 0.107 0.000 1.124 207 S CA -0.676 57.509 58.200 -0.026 0.000 0.869 207 S CB 1.431 64.634 63.200 0.004 0.000 1.105 207 S HN 0.448 nan 8.310 nan 0.000 0.472 208 L N 2.153 123.442 121.223 0.110 0.000 2.685 208 L HA 0.624 4.964 4.340 -0.000 0.000 0.235 208 L C -0.053 176.667 176.870 -0.251 0.000 1.070 208 L CA 0.680 55.440 54.840 -0.134 0.000 0.888 208 L CB 0.480 42.262 42.059 -0.461 0.000 1.203 208 L HN 0.687 nan 8.230 nan 0.000 0.499 209 D N -2.912 117.301 120.400 -0.312 0.000 2.710 209 D HA 0.064 4.703 4.640 -0.000 0.000 0.276 209 D C 0.342 176.452 176.300 -0.317 0.000 1.267 209 D CA -0.381 53.369 54.000 -0.416 0.000 0.772 209 D CB 0.423 40.674 40.800 -0.915 0.000 1.299 209 D HN -0.012 nan 8.370 nan 0.000 0.421 210 W N 1.230 122.498 121.300 -0.053 0.000 2.350 210 W HA -0.093 4.567 4.660 -0.000 0.000 0.289 210 W C 1.330 177.921 176.519 0.120 0.000 1.215 210 W CA 0.859 58.245 57.345 0.068 0.000 1.236 210 W CB -1.020 28.524 29.460 0.139 0.000 1.130 210 W HN 0.550 nan 8.180 nan 0.000 0.541 211 W N -1.370 119.608 121.300 -0.538 0.000 3.197 211 W HA 0.290 4.950 4.660 -0.000 0.000 0.274 211 W C -0.308 176.118 176.519 -0.156 0.000 1.297 211 W CA -0.600 56.482 57.345 -0.439 0.000 1.662 211 W CB -1.487 27.391 29.460 -0.970 0.000 1.106 211 W HN -0.190 nan 8.180 nan 0.000 0.663 212 F N 2.418 121.957 119.950 -0.684 0.000 2.366 212 F HA 0.451 4.978 4.527 -0.000 0.000 0.357 212 F C -0.764 174.987 175.800 -0.082 0.000 1.107 212 F CA -0.344 57.379 58.000 -0.460 0.000 1.208 212 F CB 0.241 38.714 39.000 -0.878 0.000 1.464 212 F HN -0.296 nan 8.300 nan 0.000 0.501 213 C N 3.148 122.521 119.300 0.123 0.000 2.563 213 C HA 0.722 5.182 4.460 -0.000 0.000 0.314 213 C C -0.977 174.119 174.990 0.178 0.000 1.199 213 C CA -0.854 58.263 59.018 0.164 0.000 1.564 213 C CB 0.426 28.161 27.740 -0.008 0.000 2.173 213 C HN 0.951 nan 8.230 nan 0.000 0.485 214 W N 2.760 124.029 121.300 -0.052 0.000 3.074 214 W HA 0.767 5.427 4.660 -0.000 0.000 0.332 214 W C -1.348 175.219 176.519 0.080 0.000 1.253 214 W CA -0.586 56.727 57.345 -0.054 0.000 1.180 214 W CB 0.663 30.121 29.460 -0.002 0.000 1.445 214 W HN 0.642 nan 8.180 nan 0.000 0.573 215 D N -0.483 120.010 120.400 0.156 0.000 2.837 215 D HA 0.548 5.188 4.640 -0.000 0.000 0.294 215 D C -0.733 175.718 176.300 0.252 0.000 1.158 215 D CA -0.553 53.514 54.000 0.112 0.000 1.073 215 D CB 1.111 42.014 40.800 0.171 0.000 1.419 215 D HN 0.460 nan 8.370 nan 0.000 0.584 216 T N -2.518 112.145 114.554 0.181 0.000 3.401 216 T HA 0.452 4.802 4.350 -0.000 0.000 0.341 216 T C -2.035 172.748 174.700 0.140 0.000 1.674 216 T CA -0.971 61.244 62.100 0.192 0.000 1.600 216 T CB 0.817 69.791 68.868 0.176 0.000 0.974 216 T HN 0.252 nan 8.240 nan 0.000 0.672 217 P HA 0.330 nan 4.420 nan 0.000 0.245 217 P C 0.590 177.949 177.300 0.097 0.000 1.203 217 P CA -0.124 63.036 63.100 0.099 0.000 0.792 217 P CB 0.021 31.773 31.700 0.087 0.000 0.997 218 A N 1.268 124.170 122.820 0.138 0.000 2.488 218 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 218 A C 0.856 178.511 177.584 0.119 0.000 1.083 218 A CA -0.098 52.033 52.037 0.157 0.000 0.768 218 A CB -0.192 18.992 19.000 0.307 0.000 1.017 218 A HN 0.330 nan 8.150 nan 0.000 0.496 219 S N 2.273 118.025 115.700 0.087 0.000 2.584 219 S HA 0.149 4.619 4.470 -0.000 0.000 0.270 219 S C 1.170 175.793 174.600 0.039 0.000 1.346 219 S CA 0.106 58.337 58.200 0.052 0.000 1.018 219 S CB 0.662 63.882 63.200 0.033 0.000 0.899 219 S HN 0.800 nan 8.310 nan 0.000 0.542 220 R N 0.618 121.127 120.500 0.016 0.000 2.105 220 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 220 R C 1.077 177.360 176.300 -0.027 0.000 1.135 220 R CA 2.017 58.112 56.100 -0.008 0.000 0.967 220 R CB -0.393 29.900 30.300 -0.012 0.000 0.861 220 R HN 0.771 nan 8.270 nan 0.000 0.442 221 D N 0.254 120.642 120.400 -0.021 0.000 2.123 221 D HA -0.130 4.509 4.640 -0.000 0.000 0.200 221 D C 1.333 177.605 176.300 -0.046 0.000 0.976 221 D CA 1.011 54.988 54.000 -0.038 0.000 0.831 221 D CB -0.238 40.545 40.800 -0.028 0.000 0.974 221 D HN 0.243 nan 8.370 nan 0.000 0.469 222 D N 0.489 120.887 120.400 -0.004 0.000 2.144 222 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 222 D C 2.305 178.625 176.300 0.033 0.000 0.984 222 D CA 0.443 54.463 54.000 0.034 0.000 0.834 222 D CB 0.007 40.869 40.800 0.102 0.000 0.955 222 D HN 0.069 nan 8.370 nan 0.000 0.465 223 V N 1.203 121.113 119.914 -0.008 0.000 2.307 223 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 223 V C 2.280 178.236 176.094 -0.230 0.000 1.045 223 V CA 1.503 63.702 62.300 -0.167 0.000 1.024 223 V CB -0.385 31.338 31.823 -0.166 0.000 0.651 223 V HN 0.157 nan 8.190 nan 0.000 0.449 224 E N -0.334 119.765 120.200 -0.169 0.000 2.150 224 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 224 E C 2.235 178.692 176.600 -0.238 0.000 0.985 224 E CA 1.023 57.316 56.400 -0.179 0.000 0.814 224 E CB -0.022 29.602 29.700 -0.128 0.000 0.752 224 E HN 0.665 nan 8.360 nan 0.000 0.466 225 E N 0.619 120.659 120.200 -0.266 0.000 2.072 225 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 225 E C 2.005 178.138 176.600 -0.778 0.000 0.985 225 E CA 0.915 57.045 56.400 -0.451 0.000 0.801 225 E CB -0.011 29.482 29.700 -0.346 0.000 0.750 225 E HN 0.203 nan 8.360 nan 0.000 0.452 226 A N 1.138 123.678 122.820 -0.466 0.000 1.969 226 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 226 A C 2.113 179.550 177.584 -0.245 0.000 1.169 226 A CA 1.051 52.912 52.037 -0.293 0.000 0.635 226 A CB -0.327 18.644 19.000 -0.049 0.000 0.810 226 A HN 0.144 nan 8.150 nan 0.000 0.445 227 R N -0.993 119.342 120.500 -0.274 0.000 2.115 227 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 227 R C 2.284 178.486 176.300 -0.163 0.000 1.100 227 R CA 1.081 57.064 56.100 -0.196 0.000 0.980 227 R CB -0.203 29.981 30.300 -0.195 0.000 0.875 227 R HN 0.443 nan 8.270 nan 0.000 0.445 228 R N -0.380 119.975 120.500 -0.241 0.000 2.148 228 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 228 R C 1.782 178.034 176.300 -0.080 0.000 1.103 228 R CA 1.315 57.304 56.100 -0.185 0.000 0.983 228 R CB -0.099 30.061 30.300 -0.234 0.000 0.874 228 R HN 0.378 nan 8.270 nan 0.000 0.451 229 Y N 0.010 120.266 120.300 -0.075 0.000 2.163 229 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 229 Y C 2.089 177.950 175.900 -0.065 0.000 1.136 229 Y CA 0.509 58.561 58.100 -0.080 0.000 1.147 229 Y CB -0.061 38.346 38.460 -0.089 0.000 0.987 229 Y HN 0.002 nan 8.280 nan 0.000 0.509 230 L N -0.471 120.808 121.223 0.093 0.000 2.156 230 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 230 L C 2.499 179.374 176.870 0.007 0.000 1.095 230 L CA 0.951 55.812 54.840 0.035 0.000 0.770 230 L CB -0.428 41.635 42.059 0.007 0.000 0.914 230 L HN 0.123 nan 8.230 nan 0.000 0.439 231 R N -0.041 120.453 120.500 -0.010 0.000 2.081 231 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 231 R C 2.461 178.760 176.300 -0.003 0.000 1.131 231 R CA 1.366 57.456 56.100 -0.016 0.000 0.960 231 R CB -0.221 30.059 30.300 -0.032 0.000 0.856 231 R HN 0.240 nan 8.270 nan 0.000 0.436 232 R N 0.342 120.848 120.500 0.010 0.000 2.096 232 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 232 R C 2.041 178.346 176.300 0.007 0.000 1.127 232 R CA 1.524 57.633 56.100 0.014 0.000 0.968 232 R CB -0.184 30.135 30.300 0.032 0.000 0.861 232 R HN 0.210 nan 8.270 nan 0.000 0.440 233 A N 0.416 123.240 122.820 0.008 0.000 1.930 233 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 233 A C 2.259 179.842 177.584 -0.000 0.000 1.175 233 A CA 1.568 53.604 52.037 -0.002 0.000 0.627 233 A CB -0.560 18.440 19.000 -0.001 0.000 0.815 233 A HN 0.528 nan 8.150 nan 0.000 0.443 234 A N -0.748 122.072 122.820 0.001 0.000 1.975 234 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 234 A C 0.818 178.402 177.584 0.000 0.000 1.170 234 A CA 0.360 52.397 52.037 -0.000 0.000 0.656 234 A CB -0.084 18.913 19.000 -0.005 0.000 0.821 234 A HN 0.378 nan 8.150 nan 0.000 0.449 235 E N 0.872 121.072 120.200 0.000 0.000 2.289 235 E HA 0.229 4.579 4.350 -0.000 0.000 0.278 235 E C -0.305 176.299 176.600 0.007 0.000 1.032 235 E CA -0.399 56.002 56.400 0.002 0.000 0.854 235 E CB 1.121 30.821 29.700 -0.000 0.000 1.046 235 E HN 0.319 nan 8.360 nan 0.000 0.409 236 K N 4.724 125.129 120.400 0.009 0.000 2.447 236 K HA 0.063 4.383 4.320 -0.000 0.000 0.281 236 K C -2.112 174.497 176.600 0.016 0.000 1.031 236 K CA -0.850 55.446 56.287 0.015 0.000 1.019 236 K CB 0.100 32.610 32.500 0.016 0.000 0.918 236 K HN 0.149 nan 8.250 nan 0.000 0.476 237 P HA 0.116 nan 4.420 nan 0.000 0.276 237 P C -1.138 176.175 177.300 0.021 0.000 1.235 237 P CA -0.440 62.673 63.100 0.021 0.000 0.772 237 P CB 1.281 32.998 31.700 0.028 0.000 0.871 238 A N 3.682 126.510 122.820 0.014 0.000 2.409 238 A HA 0.317 4.636 4.320 -0.000 0.000 0.267 238 A C 0.346 177.935 177.584 0.008 0.000 1.127 238 A CA -0.226 51.818 52.037 0.010 0.000 0.795 238 A CB -0.386 18.617 19.000 0.005 0.000 1.061 238 A HN 0.667 nan 8.150 nan 0.000 0.502 239 K N 1.466 121.868 120.400 0.004 0.000 6.692 239 K HA -0.112 4.208 4.320 -0.000 0.000 0.775 239 K C -0.996 175.604 176.600 0.001 0.000 2.128 239 K CA 0.113 56.394 56.287 -0.010 0.000 1.684 239 K CB -1.076 31.414 32.500 -0.017 0.000 1.997 239 K HN 0.724 nan 8.250 nan 0.000 0.306 240 L N 5.162 126.386 121.223 0.002 0.000 2.418 240 L HA 0.170 4.510 4.340 -0.000 0.000 0.265 240 L C 1.961 178.838 176.870 0.011 0.000 1.143 240 L CA -0.645 54.225 54.840 0.049 0.000 0.809 240 L CB 0.489 42.645 42.059 0.162 0.000 1.124 240 L HN 0.608 nan 8.230 nan 0.000 0.456 241 L N 0.991 122.258 121.223 0.074 0.000 2.217 241 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 241 L C 2.166 179.080 176.870 0.072 0.000 1.107 241 L CA 1.004 55.879 54.840 0.058 0.000 0.783 241 L CB -0.353 41.753 42.059 0.079 0.000 0.919 241 L HN 0.729 nan 8.230 nan 0.000 0.442 242 Y N 0.243 120.566 120.300 0.038 0.000 2.242 242 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 242 Y C 2.139 178.057 175.900 0.030 0.000 1.137 242 Y CA 1.050 59.176 58.100 0.043 0.000 1.181 242 Y CB -0.499 37.995 38.460 0.056 0.000 0.989 242 Y HN 0.122 nan 8.280 nan 0.000 0.527 243 E N 0.688 120.377 120.200 -0.852 0.000 2.077 243 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 243 E C 2.004 178.427 176.600 -0.294 0.000 0.989 243 E CA 1.624 57.599 56.400 -0.709 0.000 0.800 243 E CB -0.121 29.264 29.700 -0.526 0.000 0.746 243 E HN 0.695 nan 8.360 nan 0.000 0.452 244 E N 0.799 120.891 120.200 -0.179 0.000 2.152 244 E HA -0.033 4.316 4.350 -0.000 0.000 0.192 244 E C 0.862 177.415 176.600 -0.079 0.000 0.983 244 E CA 0.277 56.617 56.400 -0.101 0.000 0.818 244 E CB 0.025 29.687 29.700 -0.063 0.000 0.758 244 E HN 0.147 nan 8.360 nan 0.000 0.467 245 A N 0.000 122.780 122.820 -0.067 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 245 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486