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 3lce_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.604 174.600 0.007 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.201 63.200 0.001 0.000 0.593 22 I N 3.911 124.487 120.570 0.011 0.000 2.775 22 I HA 0.212 4.379 4.170 -0.005 0.000 0.290 22 I C 0.695 176.813 176.117 0.002 0.000 1.203 22 I CA 0.933 62.243 61.300 0.016 0.000 1.433 22 I CB 0.695 38.711 38.000 0.026 0.000 1.354 22 I HN 0.734 nan 8.210 nan 0.000 0.579 23 T N 3.018 117.566 114.554 -0.010 0.000 2.940 23 T HA 0.419 4.766 4.350 -0.005 0.000 0.288 23 T C -0.481 174.178 174.700 -0.067 0.000 1.033 23 T CA -0.875 61.202 62.100 -0.039 0.000 1.033 23 T CB 1.592 70.428 68.868 -0.052 0.000 1.079 23 T HN 0.690 nan 8.240 nan 0.000 0.496 24 E N 1.265 121.418 120.200 -0.078 0.000 2.197 24 E HA 0.267 4.615 4.350 -0.005 0.000 0.281 24 E C -0.786 175.706 176.600 -0.180 0.000 0.995 24 E CA -0.748 55.596 56.400 -0.094 0.000 0.808 24 E CB 0.642 30.310 29.700 -0.053 0.000 1.093 24 E HN 0.603 nan 8.360 nan 0.000 0.394 25 N N 2.935 121.464 118.700 -0.285 0.000 2.479 25 N HA 0.042 4.779 4.740 -0.005 0.000 0.261 25 N C 0.336 175.718 175.510 -0.214 0.000 0.979 25 N CA -0.130 52.662 53.050 -0.430 0.000 0.930 25 N CB 1.575 39.395 38.487 -1.112 0.000 1.172 25 N HN 0.599 nan 8.380 nan 0.000 0.499 26 T N -0.022 114.470 114.554 -0.104 0.000 3.014 26 T HA -0.108 4.240 4.350 -0.005 0.000 0.263 26 T C 1.778 176.520 174.700 0.069 0.000 1.078 26 T CA 1.490 63.590 62.100 0.001 0.000 1.135 26 T CB -0.246 68.624 68.868 0.003 0.000 0.895 26 T HN 0.394 nan 8.240 nan 0.000 0.480 27 S N -0.188 115.538 115.700 0.043 0.000 2.440 27 S HA -0.109 4.359 4.470 -0.005 0.000 0.238 27 S C 1.540 176.335 174.600 0.325 0.000 1.010 27 S CA 0.510 58.795 58.200 0.141 0.000 0.972 27 S CB -1.016 62.256 63.200 0.120 0.000 0.774 27 S HN 0.668 nan 8.310 nan 0.000 0.501 28 W N 2.729 124.114 121.300 0.142 0.000 2.825 28 W HA 0.321 4.978 4.660 -0.004 0.000 0.243 28 W C 1.505 178.207 176.519 0.305 0.000 1.293 28 W CA -0.803 56.671 57.345 0.215 0.000 1.403 28 W CB -1.119 28.507 29.460 0.277 0.000 1.134 28 W HN 0.433 nan 8.180 nan 0.000 0.666 29 N N 0.394 119.350 118.700 0.426 0.000 2.521 29 N HA -0.106 4.631 4.740 -0.005 0.000 0.188 29 N C 1.724 177.452 175.510 0.363 0.000 1.146 29 N CA 0.520 53.802 53.050 0.388 0.000 0.893 29 N CB -0.092 38.507 38.487 0.186 0.000 0.975 29 N HN 0.328 nan 8.380 nan 0.000 0.451 30 K N 1.617 122.185 120.400 0.280 0.000 2.009 30 K HA -0.152 4.165 4.320 -0.005 0.000 0.210 30 K C 1.161 177.836 176.600 0.124 0.000 1.049 30 K CA 1.248 57.636 56.287 0.169 0.000 0.929 30 K CB 0.228 32.804 32.500 0.126 0.000 0.714 30 K HN 0.005 nan 8.250 nan 0.000 0.440 31 E N -0.094 120.148 120.200 0.070 0.000 2.208 31 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 31 E C 1.954 178.505 176.600 -0.081 0.000 0.988 31 E CA 0.810 57.163 56.400 -0.078 0.000 0.828 31 E CB -0.226 29.331 29.700 -0.237 0.000 0.763 31 E HN 0.339 nan 8.360 nan 0.000 0.478 32 F N 1.219 121.205 119.950 0.060 0.000 2.102 32 F HA -0.178 4.345 4.527 -0.007 0.000 0.298 32 F C 2.837 178.664 175.800 0.045 0.000 1.105 32 F CA 1.344 59.387 58.000 0.070 0.000 1.239 32 F CB -0.686 38.370 39.000 0.094 0.000 0.991 32 F HN -0.023 nan 8.300 nan 0.000 0.474 33 S N -0.021 115.831 115.700 0.253 0.000 2.368 33 S HA -0.188 4.279 4.470 -0.005 0.000 0.225 33 S C 2.302 176.953 174.600 0.085 0.000 1.030 33 S CA 1.129 59.415 58.200 0.144 0.000 0.999 33 S CB -0.627 62.644 63.200 0.118 0.000 0.844 33 S HN 0.298 nan 8.310 nan 0.000 0.459 34 A N 1.117 123.973 122.820 0.060 0.000 1.978 34 A HA -0.078 4.239 4.320 -0.005 0.000 0.220 34 A C 1.874 179.462 177.584 0.006 0.000 1.170 34 A CA 1.607 53.655 52.037 0.019 0.000 0.636 34 A CB -0.355 18.641 19.000 -0.006 0.000 0.810 34 A HN 0.641 nan 8.150 nan 0.000 0.448 35 E N -1.521 118.683 120.200 0.008 0.000 2.481 35 E HA 0.380 4.727 4.350 -0.005 0.000 0.198 35 E C 0.583 177.200 176.600 0.027 0.000 1.027 35 E CA 0.527 56.925 56.400 -0.004 0.000 0.900 35 E CB -0.003 29.674 29.700 -0.039 0.000 0.993 35 E HN 0.863 nan 8.360 nan 0.000 0.482 36 A N 1.057 123.911 122.820 0.056 0.000 2.739 36 A HA -0.167 4.150 4.320 -0.005 0.000 0.296 36 A C 0.498 178.131 177.584 0.081 0.000 1.488 36 A CA 0.757 52.833 52.037 0.064 0.000 0.746 36 A CB -2.515 16.509 19.000 0.039 0.000 1.047 36 A HN 0.258 nan 8.150 nan 0.000 0.477 37 V N -2.283 117.712 119.914 0.135 0.000 2.715 37 V HA 0.832 4.950 4.120 -0.005 0.000 0.310 37 V C -0.114 176.106 176.094 0.210 0.000 1.054 37 V CA -1.457 60.941 62.300 0.163 0.000 0.928 37 V CB 2.064 33.994 31.823 0.178 0.000 1.007 37 V HN 0.421 nan 8.190 nan 0.000 0.437 38 N N 2.507 121.279 118.700 0.121 0.000 2.422 38 N HA 0.797 5.534 4.740 -0.005 0.000 0.266 38 N C 0.103 175.611 175.510 -0.003 0.000 1.007 38 N CA 0.425 53.499 53.050 0.040 0.000 0.941 38 N CB 1.812 40.299 38.487 0.001 0.000 1.115 38 N HN 1.302 nan 8.380 nan 0.000 0.492 39 G N -0.562 108.162 108.800 -0.128 0.000 2.488 39 G HA2 0.482 4.439 3.960 -0.005 0.000 0.301 39 G HA3 0.482 4.439 3.960 -0.005 0.000 0.301 39 G C -1.868 172.738 174.900 -0.489 0.000 1.339 39 G CA -0.364 44.604 45.100 -0.219 0.000 0.803 39 G HN 0.391 nan 8.290 nan 0.000 0.482 40 V N -0.524 119.174 119.914 -0.361 0.000 2.971 40 V HA 0.846 4.964 4.120 -0.005 0.000 0.309 40 V C -1.966 174.253 176.094 0.208 0.000 1.130 40 V CA -0.945 61.254 62.300 -0.167 0.000 0.964 40 V CB 1.975 33.739 31.823 -0.098 0.000 1.029 40 V HN 1.084 nan 8.190 nan 0.000 0.427 41 F N 5.416 125.547 119.950 0.301 0.000 2.507 41 F HA 0.812 5.335 4.527 -0.008 0.000 0.325 41 F C -0.799 175.229 175.800 0.380 0.000 1.116 41 F CA -0.722 57.543 58.000 0.441 0.000 0.930 41 F CB 1.998 41.305 39.000 0.512 0.000 1.146 41 F HN 0.351 nan 8.300 nan 0.000 0.447 42 V N 7.047 126.860 119.914 -0.168 0.000 2.495 42 V HA 0.606 4.724 4.120 -0.005 0.000 0.298 42 V C -1.211 174.658 176.094 -0.375 0.000 1.031 42 V CA -0.746 61.492 62.300 -0.103 0.000 0.871 42 V CB 1.648 33.504 31.823 0.056 0.000 0.988 42 V HN 0.673 nan 8.190 nan 0.000 0.432 43 L N 5.835 126.991 121.223 -0.112 0.000 2.470 43 L HA 0.776 5.113 4.340 -0.005 0.000 0.268 43 L C -1.054 175.943 176.870 0.212 0.000 0.964 43 L CA 0.168 54.988 54.840 -0.033 0.000 0.839 43 L CB 1.719 43.741 42.059 -0.062 0.000 1.276 43 L HN 0.758 nan 8.230 nan 0.000 0.403 44 c N 4.022 122.771 118.600 0.249 0.000 2.364 44 c HA 0.548 5.115 4.570 -0.005 0.000 0.324 44 c C -0.272 173.973 174.090 0.258 0.000 1.234 44 c CA -1.062 55.415 56.329 0.246 0.000 1.417 44 c CB 1.279 43.932 42.510 0.238 0.000 2.101 44 c HN 0.848 nan 8.230 nan 0.000 0.466 45 K N 2.290 122.805 120.400 0.193 0.000 2.201 45 K HA 0.472 4.789 4.320 -0.005 0.000 0.278 45 K C 0.735 177.296 176.600 -0.064 0.000 1.027 45 K CA 0.225 56.500 56.287 -0.019 0.000 0.909 45 K CB 0.523 33.069 32.500 0.077 0.000 1.062 45 K HN 0.909 nan 8.250 nan 0.000 0.465 46 S N 0.845 116.424 115.700 -0.201 0.000 1.703 46 S HA -0.274 4.194 4.470 -0.005 0.000 0.232 46 S C -0.038 174.639 174.600 0.128 0.000 0.865 46 S CA 1.626 59.778 58.200 -0.080 0.000 1.462 46 S CB -1.773 61.394 63.200 -0.055 0.000 1.879 46 S HN 1.029 nan 8.310 nan 0.000 0.532 47 S N -0.164 115.625 115.700 0.147 0.000 2.636 47 S HA 0.669 5.137 4.470 -0.005 0.000 0.268 47 S C 0.395 175.004 174.600 0.014 0.000 1.159 47 S CA 0.228 58.468 58.200 0.067 0.000 0.815 47 S CB 1.380 64.577 63.200 -0.004 0.000 1.130 47 S HN 1.027 nan 8.310 nan 0.000 0.471 48 S N 0.063 115.688 115.700 -0.125 0.000 2.607 48 S HA 0.094 4.561 4.470 -0.005 0.000 0.224 48 S C 0.896 175.477 174.600 -0.031 0.000 0.969 48 S CA -0.165 57.983 58.200 -0.086 0.000 0.927 48 S CB -0.528 62.579 63.200 -0.155 0.000 0.772 48 S HN 0.642 nan 8.310 nan 0.000 0.533 49 K N 1.408 121.795 120.400 -0.022 0.000 2.487 49 K HA 0.169 4.486 4.320 -0.005 0.000 0.192 49 K C 0.502 177.110 176.600 0.014 0.000 1.027 49 K CA 0.209 56.492 56.287 -0.007 0.000 1.054 49 K CB 0.085 32.578 32.500 -0.011 0.000 0.824 49 K HN 0.357 nan 8.250 nan 0.000 0.510 50 S N 1.155 116.875 115.700 0.033 0.000 2.112 50 S HA 0.253 4.720 4.470 -0.005 0.000 0.151 50 S C -0.811 173.840 174.600 0.085 0.000 1.723 50 S CA -0.730 57.501 58.200 0.052 0.000 1.263 50 S CB -0.277 62.955 63.200 0.053 0.000 1.194 50 S HN 0.170 nan 8.310 nan 0.000 0.419 51 c N 2.582 121.227 118.600 0.075 0.000 2.493 51 c HA 0.998 5.565 4.570 -0.005 0.000 0.326 51 c C 0.616 174.762 174.090 0.093 0.000 1.200 51 c CA -0.521 55.870 56.329 0.103 0.000 1.739 51 c CB 0.772 43.332 42.510 0.082 0.000 2.300 51 c HN 0.878 nan 8.230 nan 0.000 0.500 52 A N 1.318 124.226 122.820 0.147 0.000 2.479 52 A HA 0.964 5.281 4.320 -0.005 0.000 0.296 52 A C -0.584 177.131 177.584 0.217 0.000 1.121 52 A CA -0.362 51.714 52.037 0.064 0.000 0.743 52 A CB 1.880 20.811 19.000 -0.115 0.000 1.323 52 A HN 0.877 nan 8.150 nan 0.000 0.415 53 T N -0.715 113.914 114.554 0.125 0.000 2.853 53 T HA 0.331 4.678 4.350 -0.005 0.000 0.311 53 T C 0.369 175.225 174.700 0.260 0.000 1.307 53 T CA -0.014 62.277 62.100 0.318 0.000 1.019 53 T CB 1.049 70.024 68.868 0.178 0.000 1.264 53 T HN 0.860 nan 8.240 nan 0.000 0.497 54 N N 1.828 120.780 118.700 0.420 0.000 2.457 54 N HA 0.017 4.754 4.740 -0.005 0.000 0.180 54 N C -0.205 175.337 175.510 0.053 0.000 1.050 54 N CA 0.569 53.765 53.050 0.244 0.000 0.906 54 N CB 0.175 38.816 38.487 0.256 0.000 0.968 54 N HN 0.639 nan 8.380 nan 0.000 0.445 55 D N -0.193 120.227 120.400 0.034 0.000 2.470 55 D HA 0.192 4.830 4.640 -0.005 0.000 0.233 55 D C 0.624 176.927 176.300 0.005 0.000 1.372 55 D CA -0.479 53.510 54.000 -0.019 0.000 0.994 55 D CB 0.814 41.559 40.800 -0.092 0.000 1.377 55 D HN -0.097 nan 8.370 nan 0.000 0.586 56 L N 2.342 123.568 121.223 0.005 0.000 2.093 56 L HA -0.041 4.297 4.340 -0.005 0.000 0.208 56 L C 2.464 179.341 176.870 0.012 0.000 1.085 56 L CA 1.502 56.350 54.840 0.012 0.000 0.755 56 L CB -0.202 41.858 42.059 0.003 0.000 0.904 56 L HN 0.499 nan 8.230 nan 0.000 0.435 57 A N -0.120 122.702 122.820 0.003 0.000 1.873 57 A HA -0.220 4.098 4.320 -0.005 0.000 0.215 57 A C 2.421 180.014 177.584 0.016 0.000 1.186 57 A CA 1.503 53.542 52.037 0.004 0.000 0.616 57 A CB -0.492 18.506 19.000 -0.003 0.000 0.823 57 A HN 0.294 nan 8.150 nan 0.000 0.442 58 R N -0.557 119.952 120.500 0.016 0.000 2.148 58 R HA -0.012 4.325 4.340 -0.005 0.000 0.227 58 R C 2.189 178.536 176.300 0.078 0.000 1.103 58 R CA 0.996 57.125 56.100 0.049 0.000 0.983 58 R CB -0.293 30.011 30.300 0.006 0.000 0.874 58 R HN 0.478 nan 8.270 nan 0.000 0.451 59 A N 0.163 123.018 122.820 0.058 0.000 1.972 59 A HA -0.136 4.182 4.320 -0.005 0.000 0.219 59 A C 1.896 179.536 177.584 0.094 0.000 1.169 59 A CA 1.819 53.905 52.037 0.082 0.000 0.635 59 A CB -0.246 18.798 19.000 0.074 0.000 0.810 59 A HN 0.477 nan 8.150 nan 0.000 0.446 60 S N -1.541 114.198 115.700 0.066 0.000 2.557 60 S HA 0.229 4.696 4.470 -0.005 0.000 0.223 60 S C 0.475 175.095 174.600 0.033 0.000 0.969 60 S CA -0.190 58.041 58.200 0.052 0.000 0.927 60 S CB -0.212 63.004 63.200 0.027 0.000 0.806 60 S HN 0.466 nan 8.310 nan 0.000 0.489 61 K N 1.836 122.258 120.400 0.037 0.000 2.270 61 K HA 0.197 4.514 4.320 -0.005 0.000 0.276 61 K C -0.631 175.891 176.600 -0.131 0.000 1.023 61 K CA -0.150 56.091 56.287 -0.076 0.000 0.955 61 K CB 0.530 32.966 32.500 -0.107 0.000 0.975 61 K HN 0.329 nan 8.250 nan 0.000 0.471 62 E N 2.791 122.833 120.200 -0.263 0.000 2.175 62 E HA 0.226 4.573 4.350 -0.005 0.000 0.278 62 E C -1.264 175.150 176.600 -0.309 0.000 0.969 62 E CA -0.609 55.725 56.400 -0.109 0.000 0.796 62 E CB 1.110 30.789 29.700 -0.036 0.000 1.104 62 E HN 0.399 nan 8.360 nan 0.000 0.395 63 Y N 0.502 120.947 120.300 0.242 0.000 2.602 63 Y HA 0.298 4.843 4.550 -0.009 0.000 0.342 63 Y C 0.267 176.396 175.900 0.382 0.000 1.029 63 Y CA -1.090 57.161 58.100 0.253 0.000 1.080 63 Y CB 1.087 39.641 38.460 0.157 0.000 1.284 63 Y HN 0.317 nan 8.280 nan 0.000 0.485 64 L N 4.394 125.909 121.223 0.485 0.000 2.559 64 L HA -0.007 4.330 4.340 -0.005 0.000 0.282 64 L C -1.366 175.856 176.870 0.587 0.000 1.232 64 L CA -0.831 54.256 54.840 0.412 0.000 0.885 64 L CB 0.946 43.188 42.059 0.305 0.000 1.131 64 L HN 0.522 nan 8.230 nan 0.000 0.498 65 P HA -0.028 nan 4.420 nan 0.000 0.235 65 P C 0.662 178.079 177.300 0.195 0.000 1.177 65 P CA 1.018 64.224 63.100 0.176 0.000 0.785 65 P CB 0.304 32.133 31.700 0.214 0.000 0.885 66 A N 0.606 123.635 122.820 0.348 0.000 5.684 66 A HA -0.283 4.034 4.320 -0.005 0.000 0.306 66 A C 1.836 179.642 177.584 0.370 0.000 1.885 66 A CA 1.903 54.154 52.037 0.356 0.000 0.721 66 A CB -2.357 16.859 19.000 0.359 0.000 1.295 66 A HN 0.206 nan 8.150 nan 0.000 0.386 67 S N 0.231 116.101 115.700 0.283 0.000 2.547 67 S HA -0.006 4.461 4.470 -0.005 0.000 0.235 67 S C 1.860 176.468 174.600 0.013 0.000 0.980 67 S CA 1.847 60.137 58.200 0.149 0.000 0.941 67 S CB -0.769 62.514 63.200 0.140 0.000 0.763 67 S HN 1.611 nan 8.310 nan 0.000 0.532 68 T N -0.491 114.072 114.554 0.015 0.000 3.007 68 T HA 0.008 4.355 4.350 -0.005 0.000 0.270 68 T C 0.605 175.241 174.700 -0.108 0.000 1.107 68 T CA 0.203 62.250 62.100 -0.088 0.000 1.118 68 T CB -0.540 68.167 68.868 -0.268 0.000 0.889 68 T HN 0.234 nan 8.240 nan 0.000 0.506 72 P HA -0.097 nan 4.420 nan 0.000 0.219 72 P C 1.019 178.066 177.300 -0.422 0.000 1.150 72 P CA 1.711 64.617 63.100 -0.323 0.000 0.814 72 P CB -0.104 31.182 31.700 -0.690 0.000 0.787 73 N N 0.700 118.928 118.700 -0.787 0.000 2.069 73 N HA -0.153 4.584 4.740 -0.005 0.000 0.191 73 N C 1.867 177.322 175.510 -0.092 0.000 1.031 73 N CA 1.827 54.612 53.050 -0.441 0.000 0.852 73 N CB -0.949 37.263 38.487 -0.459 0.000 1.018 73 N HN 0.002 nan 8.380 nan 0.000 0.423 74 A N 0.848 123.683 122.820 0.025 0.000 1.883 74 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 74 A C 2.448 180.036 177.584 0.007 0.000 1.186 74 A CA 1.435 53.545 52.037 0.122 0.000 0.624 74 A CB -0.857 18.232 19.000 0.147 0.000 0.822 74 A HN 0.369 nan 8.150 nan 0.000 0.444 75 I N -0.460 120.095 120.570 -0.025 0.000 2.179 75 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 75 I C 2.321 178.394 176.117 -0.073 0.000 1.088 75 I CA 1.423 62.711 61.300 -0.020 0.000 1.357 75 I CB -0.367 37.635 38.000 0.002 0.000 1.051 75 I HN 0.304 nan 8.210 nan 0.000 0.409 76 I N 0.774 121.270 120.570 -0.124 0.000 2.226 76 I HA -0.229 3.939 4.170 -0.005 0.000 0.245 76 I C 2.693 178.669 176.117 -0.235 0.000 1.100 76 I CA 1.655 62.745 61.300 -0.350 0.000 1.374 76 I CB -0.922 36.894 38.000 -0.307 0.000 1.057 76 I HN 0.278 nan 8.210 nan 0.000 0.413 77 G N 0.965 109.697 108.800 -0.113 0.000 2.442 77 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.219 77 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.219 77 G C 1.702 176.573 174.900 -0.048 0.000 1.141 77 G CA 0.701 45.764 45.100 -0.061 0.000 0.763 77 G HN 0.281 nan 8.290 nan 0.000 0.554 78 L N -0.183 121.011 121.223 -0.049 0.000 2.072 78 L HA 0.039 4.376 4.340 -0.005 0.000 0.205 78 L C 2.912 179.755 176.870 -0.045 0.000 1.079 78 L CA 0.810 55.631 54.840 -0.033 0.000 0.752 78 L CB -0.280 41.767 42.059 -0.021 0.000 0.906 78 L HN 0.076 nan 8.230 nan 0.000 0.436 79 E N -0.029 120.116 120.200 -0.092 0.000 2.110 79 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 79 E C 2.173 178.755 176.600 -0.029 0.000 0.988 79 E CA 1.979 58.335 56.400 -0.074 0.000 0.804 79 E CB -0.280 29.293 29.700 -0.212 0.000 0.745 79 E HN 0.565 nan 8.360 nan 0.000 0.458 80 T N -3.474 111.043 114.554 -0.062 0.000 3.081 80 T HA 0.243 4.591 4.350 -0.005 0.000 0.255 80 T C 1.506 176.215 174.700 0.014 0.000 1.113 80 T CA 0.848 62.954 62.100 0.010 0.000 1.082 80 T CB 0.410 69.284 68.868 0.011 0.000 0.939 80 T HN 0.245 nan 8.240 nan 0.000 0.506 81 G N 0.386 109.185 108.800 -0.001 0.000 2.175 81 G HA2 -0.308 3.650 3.960 -0.005 0.000 0.244 81 G HA3 -0.308 3.650 3.960 -0.005 0.000 0.244 81 G C 0.904 175.805 174.900 0.001 0.000 0.982 81 G CA 0.192 45.293 45.100 0.002 0.000 0.641 81 G HN 0.485 nan 8.290 nan 0.000 0.527 82 V N 0.637 120.553 119.914 0.004 0.000 2.407 82 V HA 0.044 4.162 4.120 -0.005 0.000 0.248 82 V C 1.672 177.776 176.094 0.017 0.000 1.055 82 V CA 1.941 64.249 62.300 0.013 0.000 1.049 82 V CB -0.182 31.651 31.823 0.017 0.000 0.662 82 V HN 0.516 nan 8.190 nan 0.000 0.455 83 I N 0.239 120.817 120.570 0.014 0.000 2.312 83 I HA 0.192 4.359 4.170 -0.005 0.000 0.290 83 I C 1.246 177.349 176.117 -0.024 0.000 1.008 83 I CA -0.076 61.234 61.300 0.016 0.000 1.226 83 I CB 1.301 39.343 38.000 0.070 0.000 1.371 83 I HN 0.019 nan 8.210 nan 0.000 0.468 84 K N 4.715 125.079 120.400 -0.059 0.000 2.057 84 K HA -0.090 4.227 4.320 -0.005 0.000 0.206 84 K C 0.136 176.715 176.600 -0.035 0.000 1.050 84 K CA 1.329 57.590 56.287 -0.044 0.000 0.935 84 K CB 0.181 32.648 32.500 -0.054 0.000 0.715 84 K HN 0.884 nan 8.250 nan 0.000 0.439 85 N N -3.083 115.588 118.700 -0.050 0.000 3.261 85 N HA -0.076 4.661 4.740 -0.005 0.000 0.248 85 N C 0.106 175.566 175.510 -0.084 0.000 1.498 85 N CA -0.589 52.433 53.050 -0.047 0.000 0.884 85 N CB 0.524 39.001 38.487 -0.018 0.000 1.428 85 N HN -0.093 nan 8.380 nan 0.000 0.517 86 E N -1.049 119.066 120.200 -0.142 0.000 2.187 86 E HA -0.306 4.041 4.350 -0.005 0.000 0.199 86 E C -0.014 176.384 176.600 -0.337 0.000 1.004 86 E CA 1.530 57.773 56.400 -0.262 0.000 0.813 86 E CB -0.226 29.235 29.700 -0.398 0.000 0.736 86 E HN 0.581 nan 8.360 nan 0.000 0.468 87 H N -0.167 118.887 119.070 -0.027 0.000 2.517 87 H HA 0.088 4.645 4.556 0.003 0.000 0.282 87 H C 0.169 175.437 175.328 -0.099 0.000 1.023 87 H CA 0.004 56.027 56.048 -0.041 0.000 1.169 87 H CB -0.053 29.691 29.762 -0.030 0.000 1.454 87 H HN 0.196 nan 8.280 nan 0.000 0.556 88 Q N 1.837 121.579 119.800 -0.096 0.000 2.398 88 Q HA -0.008 4.330 4.340 -0.005 0.000 0.329 88 Q C -0.636 175.124 176.000 -0.399 0.000 1.079 88 Q CA 0.162 55.784 55.803 -0.301 0.000 1.041 88 Q CB 0.310 28.769 28.738 -0.465 0.000 1.084 88 Q HN 0.058 nan 8.270 nan 0.000 0.386 89 V N 6.403 126.108 119.914 -0.347 0.000 2.439 89 V HA 0.296 4.414 4.120 -0.005 0.000 0.282 89 V C -0.370 175.461 176.094 -0.438 0.000 1.039 89 V CA -0.395 61.743 62.300 -0.269 0.000 0.913 89 V CB 0.627 32.401 31.823 -0.082 0.000 0.983 89 V HN 0.660 nan 8.190 nan 0.000 0.460 90 F N 3.688 123.641 119.950 0.006 0.000 2.335 90 F HA 0.441 4.967 4.527 -0.001 0.000 0.365 90 F C 0.639 176.474 175.800 0.057 0.000 1.122 90 F CA -0.784 57.217 58.000 0.001 0.000 1.151 90 F CB 0.617 39.589 39.000 -0.047 0.000 1.282 90 F HN 0.291 nan 8.300 nan 0.000 0.513 91 K N 2.694 123.191 120.400 0.161 0.000 2.412 91 K HA 0.009 4.327 4.320 -0.005 0.000 0.281 91 K C -0.751 176.005 176.600 0.260 0.000 1.027 91 K CA -0.183 56.204 56.287 0.167 0.000 0.989 91 K CB 0.269 32.820 32.500 0.085 0.000 0.935 91 K HN 0.527 nan 8.250 nan 0.000 0.475 92 W N 4.775 126.122 121.300 0.078 0.000 2.311 92 W HA 0.083 4.740 4.660 -0.004 0.000 0.310 92 W C 0.248 176.804 176.519 0.062 0.000 1.274 92 W CA -1.115 56.277 57.345 0.079 0.000 1.215 92 W CB 0.371 29.884 29.460 0.087 0.000 1.227 92 W HN 0.773 nan 8.180 nan 0.000 0.523 93 D N 2.788 123.060 120.400 -0.213 0.000 2.349 93 D HA 0.096 4.733 4.640 -0.005 0.000 0.224 93 D C 1.699 177.502 176.300 -0.828 0.000 1.029 93 D CA 0.692 54.464 54.000 -0.380 0.000 0.879 93 D CB -0.204 40.512 40.800 -0.140 0.000 0.906 93 D HN 0.736 nan 8.370 nan 0.000 0.528 94 G N -0.080 107.465 108.800 -2.092 0.000 2.199 94 G HA2 -0.322 3.636 3.960 -0.005 0.000 0.254 94 G HA3 -0.322 3.636 3.960 -0.005 0.000 0.254 94 G C 0.224 174.749 174.900 -0.624 0.000 0.982 94 G CA 0.137 43.911 45.100 -2.209 0.000 0.632 94 G HN 0.482 nan 8.290 nan 0.000 0.529 95 K N 1.305 121.604 120.400 -0.168 0.000 2.355 95 K HA 0.369 4.686 4.320 -0.005 0.000 0.270 95 K C -2.201 174.668 176.600 0.449 0.000 1.003 95 K CA -1.294 55.086 56.287 0.155 0.000 0.957 95 K CB 0.386 32.963 32.500 0.128 0.000 0.939 95 K HN 0.079 nan 8.250 nan 0.000 0.482 96 P HA 0.068 nan 4.420 nan 0.000 0.268 96 P C -0.797 176.666 177.300 0.272 0.000 1.208 96 P CA 0.214 63.492 63.100 0.298 0.000 0.777 96 P CB 0.655 32.460 31.700 0.174 0.000 0.875 97 R N 0.802 121.420 120.500 0.196 0.000 2.808 97 R HA 0.582 4.919 4.340 -0.005 0.000 0.272 97 R C 0.958 177.305 176.300 0.077 0.000 0.995 97 R CA -0.789 55.431 56.100 0.201 0.000 0.917 97 R CB 1.370 31.830 30.300 0.266 0.000 1.217 97 R HN 0.341 nan 8.270 nan 0.000 0.471 98 A N 1.662 124.535 122.820 0.088 0.000 1.940 98 A HA -0.046 4.272 4.320 -0.005 0.000 0.219 98 A C 0.533 177.870 177.584 -0.412 0.000 1.176 98 A CA 1.421 53.371 52.037 -0.144 0.000 0.631 98 A CB -0.087 18.844 19.000 -0.114 0.000 0.814 98 A HN 0.351 nan 8.150 nan 0.000 0.446 99 M N -1.396 117.764 119.600 -0.733 0.000 2.662 99 M HA 0.280 4.757 4.480 -0.005 0.000 0.310 99 M C 0.901 176.928 176.300 -0.456 0.000 1.204 99 M CA -0.615 54.217 55.300 -0.780 0.000 0.891 99 M CB 1.606 33.352 32.600 -1.424 0.000 1.732 99 M HN 0.379 nan 8.290 nan 0.000 0.467 100 K N 0.873 121.081 120.400 -0.321 0.000 2.167 100 K HA -0.017 4.300 4.320 -0.005 0.000 0.203 100 K C 0.968 177.460 176.600 -0.180 0.000 1.052 100 K CA 1.196 57.352 56.287 -0.219 0.000 0.956 100 K CB 0.028 32.438 32.500 -0.151 0.000 0.735 100 K HN 0.665 nan 8.250 nan 0.000 0.451 101 Q N -0.359 119.345 119.800 -0.160 0.000 2.439 101 Q HA -0.122 4.215 4.340 -0.005 0.000 0.211 101 Q C 0.884 176.983 176.000 0.165 0.000 0.978 101 Q CA 0.931 56.728 55.803 -0.011 0.000 0.897 101 Q CB -0.020 28.740 28.738 0.038 0.000 0.956 101 Q HN 0.524 nan 8.270 nan 0.000 0.483 102 W N 0.984 122.188 121.300 -0.160 0.000 2.996 102 W HA 0.129 4.793 4.660 0.005 0.000 0.270 102 W C 0.273 176.534 176.519 -0.430 0.000 1.280 102 W CA -0.289 56.942 57.345 -0.191 0.000 1.549 102 W CB 0.221 29.607 29.460 -0.123 0.000 1.079 102 W HN 0.056 nan 8.180 nan 0.000 0.629 103 E N 2.235 122.164 120.200 -0.451 0.000 1.979 103 E HA 0.287 4.634 4.350 -0.005 0.000 0.285 103 E C 0.120 176.115 176.600 -1.009 0.000 1.188 103 E CA 0.007 55.572 56.400 -1.392 0.000 1.214 103 E CB -0.345 28.544 29.700 -1.351 0.000 1.210 103 E HN 0.189 nan 8.360 nan 0.000 0.477 104 R N -0.444 119.795 120.500 -0.436 0.000 2.825 104 R HA 0.227 4.565 4.340 -0.005 0.000 0.274 104 R C -1.671 174.733 176.300 0.173 0.000 1.026 104 R CA -1.106 55.020 56.100 0.043 0.000 0.867 104 R CB 0.306 30.614 30.300 0.013 0.000 1.268 104 R HN -0.138 nan 8.270 nan 0.000 0.491 105 D N 1.228 121.762 120.400 0.224 0.000 2.443 105 D HA 0.323 4.961 4.640 -0.005 0.000 0.239 105 D C -0.278 176.120 176.300 0.163 0.000 1.136 105 D CA 0.390 54.511 54.000 0.202 0.000 0.879 105 D CB 0.724 41.618 40.800 0.157 0.000 1.195 105 D HN 0.318 nan 8.370 nan 0.000 0.443 106 L N 1.020 122.361 121.223 0.197 0.000 2.388 106 L HA 0.395 4.732 4.340 -0.005 0.000 0.264 106 L C 0.817 177.841 176.870 0.256 0.000 0.998 106 L CA -0.883 54.075 54.840 0.198 0.000 0.817 106 L CB 2.185 44.349 42.059 0.176 0.000 1.338 106 L HN 0.388 nan 8.230 nan 0.000 0.414 107 T N -1.676 113.003 114.554 0.209 0.000 2.810 107 T HA 0.224 4.572 4.350 -0.005 0.000 0.277 107 T C 0.844 175.744 174.700 0.334 0.000 0.973 107 T CA -0.613 61.615 62.100 0.213 0.000 0.949 107 T CB 1.031 69.983 68.868 0.139 0.000 1.075 107 T HN 0.445 nan 8.240 nan 0.000 0.537 108 L N 0.302 121.728 121.223 0.337 0.000 2.017 108 L HA 0.066 4.403 4.340 -0.005 0.000 0.208 108 L C 2.869 179.860 176.870 0.201 0.000 1.073 108 L CA 1.860 56.910 54.840 0.350 0.000 0.745 108 L CB -1.033 41.188 42.059 0.272 0.000 0.894 108 L HN 0.853 nan 8.230 nan 0.000 0.432 109 R N -0.835 119.752 120.500 0.144 0.000 2.075 109 R HA -0.093 4.245 4.340 -0.005 0.000 0.232 109 R C 2.189 178.553 176.300 0.107 0.000 1.126 109 R CA 1.347 57.511 56.100 0.106 0.000 0.963 109 R CB -0.807 29.538 30.300 0.076 0.000 0.858 109 R HN 0.502 nan 8.270 nan 0.000 0.435 110 G N 0.075 108.946 108.800 0.119 0.000 2.440 110 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.218 110 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.218 110 G C 1.531 176.498 174.900 0.113 0.000 1.154 110 G CA 0.791 45.958 45.100 0.112 0.000 0.767 110 G HN 0.491 nan 8.290 nan 0.000 0.552 111 A N 0.587 123.479 122.820 0.120 0.000 1.902 111 A HA 0.079 4.396 4.320 -0.005 0.000 0.217 111 A C 2.410 180.079 177.584 0.140 0.000 1.181 111 A CA 1.251 53.337 52.037 0.082 0.000 0.623 111 A CB -0.324 18.637 19.000 -0.064 0.000 0.818 111 A HN 0.380 nan 8.150 nan 0.000 0.443 112 I N -0.496 120.172 120.570 0.164 0.000 2.202 112 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 112 I C 2.725 178.855 176.117 0.022 0.000 1.091 112 I CA 1.228 62.541 61.300 0.022 0.000 1.368 112 I CB -0.341 37.675 38.000 0.027 0.000 1.058 112 I HN 0.350 nan 8.210 nan 0.000 0.410 113 Q N 0.219 120.057 119.800 0.063 0.000 2.124 113 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 113 Q C 2.206 178.268 176.000 0.104 0.000 0.977 113 Q CA 1.916 57.763 55.803 0.073 0.000 0.850 113 Q CB -0.424 28.355 28.738 0.069 0.000 0.901 113 Q HN 0.609 nan 8.270 nan 0.000 0.429 114 V N -3.305 116.691 119.914 0.137 0.000 3.649 114 V HA 0.235 4.352 4.120 -0.005 0.000 0.275 114 V C 0.713 177.002 176.094 0.325 0.000 1.281 114 V CA 0.438 62.882 62.300 0.240 0.000 1.143 114 V CB 0.286 32.290 31.823 0.302 0.000 0.892 114 V HN 0.215 nan 8.190 nan 0.000 0.441 115 S N 0.605 116.384 115.700 0.132 0.000 3.797 115 S HA -0.171 4.297 4.470 -0.005 0.000 0.374 115 S C 0.519 175.017 174.600 -0.169 0.000 0.970 115 S CA 0.437 58.672 58.200 0.058 0.000 1.177 115 S CB -1.546 61.779 63.200 0.209 0.000 0.891 115 S HN 2.056 nan 8.310 nan 0.000 0.491 116 A N 1.890 124.441 122.820 -0.448 0.000 2.805 116 A HA 0.533 4.850 4.320 -0.005 0.000 0.301 116 A C 1.427 178.549 177.584 -0.771 0.000 1.557 116 A CA 0.102 51.402 52.037 -1.229 0.000 1.254 116 A CB 0.060 18.613 19.000 -0.744 0.000 1.114 116 A HN 0.807 nan 8.150 nan 0.000 0.553 117 V N 3.576 122.952 119.914 -0.897 0.000 2.278 117 V HA -0.221 3.897 4.120 -0.005 0.000 0.251 117 V C -0.181 175.839 176.094 -0.124 0.000 1.062 117 V CA 2.757 64.891 62.300 -0.276 0.000 1.038 117 V CB -1.399 30.350 31.823 -0.123 0.000 0.646 117 V HN 0.659 nan 8.190 nan 0.000 0.447 118 P HA -0.077 nan 4.420 nan 0.000 0.218 118 P C 1.880 179.148 177.300 -0.053 0.000 1.149 118 P CA 1.116 64.183 63.100 -0.055 0.000 0.817 118 P CB -0.107 31.594 31.700 0.002 0.000 0.785 119 V N -1.554 118.266 119.914 -0.156 0.000 2.427 119 V HA -0.188 3.929 4.120 -0.005 0.000 0.248 119 V C 2.141 178.013 176.094 -0.370 0.000 1.051 119 V CA 1.681 63.809 62.300 -0.287 0.000 1.048 119 V CB -1.260 30.247 31.823 -0.526 0.000 0.666 119 V HN -0.026 nan 8.190 nan 0.000 0.456 120 F N -0.058 119.766 119.950 -0.211 0.000 2.367 120 F HA -0.053 4.479 4.527 0.008 0.000 0.298 120 F C 2.540 178.386 175.800 0.076 0.000 1.094 120 F CA 0.987 58.900 58.000 -0.144 0.000 1.409 120 F CB -0.312 38.570 39.000 -0.197 0.000 1.064 120 F HN 0.118 nan 8.300 nan 0.000 0.528 121 Q N -0.247 119.747 119.800 0.324 0.000 2.096 121 Q HA -0.292 4.045 4.340 -0.005 0.000 0.204 121 Q C 2.110 178.220 176.000 0.183 0.000 0.982 121 Q CA 1.789 57.784 55.803 0.320 0.000 0.850 121 Q CB -0.301 28.529 28.738 0.154 0.000 0.901 121 Q HN 0.332 nan 8.270 nan 0.000 0.422 122 Q N 0.998 120.847 119.800 0.082 0.000 2.123 122 Q HA -0.097 4.240 4.340 -0.005 0.000 0.199 122 Q C 1.734 177.759 176.000 0.042 0.000 0.966 122 Q CA 1.249 57.086 55.803 0.056 0.000 0.845 122 Q CB -0.158 28.602 28.738 0.036 0.000 0.907 122 Q HN 0.399 nan 8.270 nan 0.000 0.439 123 I N 0.337 120.887 120.570 -0.033 0.000 2.163 123 I HA -0.312 3.855 4.170 -0.005 0.000 0.243 123 I C 2.230 178.379 176.117 0.053 0.000 1.085 123 I CA 1.172 62.443 61.300 -0.048 0.000 1.347 123 I CB -0.518 37.338 38.000 -0.240 0.000 1.044 123 I HN 0.328 nan 8.210 nan 0.000 0.408 124 A N 0.791 123.689 122.820 0.130 0.000 1.877 124 A HA -0.223 4.095 4.320 -0.005 0.000 0.216 124 A C 2.389 180.106 177.584 0.223 0.000 1.186 124 A CA 1.584 53.763 52.037 0.237 0.000 0.620 124 A CB -0.612 18.646 19.000 0.430 0.000 0.822 124 A HN 0.316 nan 8.150 nan 0.000 0.443 125 R N -0.240 120.372 120.500 0.186 0.000 2.094 125 R HA -0.187 4.150 4.340 -0.005 0.000 0.239 125 R C 2.141 178.505 176.300 0.108 0.000 1.137 125 R CA 1.779 57.962 56.100 0.140 0.000 0.943 125 R CB -0.524 29.841 30.300 0.107 0.000 0.850 125 R HN 0.704 nan 8.270 nan 0.000 0.433 126 E N 0.268 120.521 120.200 0.088 0.000 2.085 126 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 126 E C 2.119 178.762 176.600 0.071 0.000 0.994 126 E CA 1.432 57.873 56.400 0.068 0.000 0.801 126 E CB -0.092 29.639 29.700 0.053 0.000 0.743 126 E HN 0.119 nan 8.360 nan 0.000 0.453 127 V N 0.311 120.276 119.914 0.084 0.000 2.295 127 V HA -0.105 4.012 4.120 -0.005 0.000 0.246 127 V C 1.208 177.362 176.094 0.099 0.000 1.049 127 V CA 1.365 63.717 62.300 0.086 0.000 1.024 127 V CB -1.086 30.793 31.823 0.093 0.000 0.648 127 V HN 0.557 nan 8.190 nan 0.000 0.447 128 G N -0.454 108.418 108.800 0.120 0.000 2.758 128 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.686 128 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.686 128 G C 0.351 175.307 174.900 0.094 0.000 1.389 128 G CA 0.256 45.419 45.100 0.105 0.000 0.845 128 G HN 0.396 nan 8.290 nan 0.000 0.572 129 E N -0.774 119.468 120.200 0.069 0.000 2.077 129 E HA -0.095 4.252 4.350 -0.005 0.000 0.193 129 E C 2.588 179.191 176.600 0.005 0.000 0.989 129 E CA 2.116 58.533 56.400 0.028 0.000 0.800 129 E CB -0.102 29.604 29.700 0.010 0.000 0.746 129 E HN 0.533 nan 8.360 nan 0.000 0.452 130 V N 0.904 120.826 119.914 0.013 0.000 2.307 130 V HA -0.223 3.894 4.120 -0.005 0.000 0.245 130 V C 2.467 178.560 176.094 -0.001 0.000 1.045 130 V CA 2.109 64.406 62.300 -0.004 0.000 1.024 130 V CB -0.524 31.299 31.823 -0.001 0.000 0.651 130 V HN 0.257 nan 8.190 nan 0.000 0.449 131 R N -0.941 119.584 120.500 0.042 0.000 2.075 131 R HA -0.123 4.214 4.340 -0.005 0.000 0.232 131 R C 2.285 178.681 176.300 0.161 0.000 1.126 131 R CA 1.674 57.833 56.100 0.099 0.000 0.963 131 R CB -0.441 29.948 30.300 0.149 0.000 0.858 131 R HN 0.371 nan 8.270 nan 0.000 0.435 132 M N 1.174 120.846 119.600 0.120 0.000 2.073 132 M HA -0.243 4.234 4.480 -0.005 0.000 0.258 132 M C 2.239 178.552 176.300 0.022 0.000 1.070 132 M CA 1.849 57.215 55.300 0.109 0.000 1.103 132 M CB -0.326 32.329 32.600 0.093 0.000 1.321 132 M HN -0.067 nan 8.290 nan 0.000 0.405 133 Q N 0.220 119.993 119.800 -0.045 0.000 2.096 133 Q HA -0.249 4.089 4.340 -0.005 0.000 0.204 133 Q C 2.041 177.984 176.000 -0.095 0.000 0.982 133 Q CA 2.580 58.333 55.803 -0.083 0.000 0.850 133 Q CB -0.428 28.261 28.738 -0.083 0.000 0.901 133 Q HN 0.636 nan 8.270 nan 0.000 0.422 134 K N -1.332 118.994 120.400 -0.123 0.000 2.057 134 K HA -0.210 4.107 4.320 -0.005 0.000 0.207 134 K C 1.762 178.145 176.600 -0.362 0.000 1.049 134 K CA 1.576 57.720 56.287 -0.238 0.000 0.931 134 K CB -0.320 31.999 32.500 -0.302 0.000 0.714 134 K HN 0.295 nan 8.250 nan 0.000 0.440 135 Y N 1.162 121.298 120.300 -0.273 0.000 2.263 135 Y HA -0.072 4.484 4.550 0.010 0.000 0.292 135 Y C 2.048 177.547 175.900 -0.668 0.000 1.130 135 Y CA 0.989 58.739 58.100 -0.585 0.000 1.179 135 Y CB -0.052 38.031 38.460 -0.629 0.000 0.998 135 Y HN -0.003 nan 8.280 nan 0.000 0.532 136 L N 0.056 121.183 121.223 -0.160 0.000 2.131 136 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 136 L C 2.472 179.372 176.870 0.049 0.000 1.092 136 L CA 1.547 56.388 54.840 0.002 0.000 0.759 136 L CB -0.479 41.630 42.059 0.083 0.000 0.903 136 L HN 0.198 nan 8.230 nan 0.000 0.435 137 K N 0.954 121.331 120.400 -0.038 0.000 2.057 137 K HA -0.188 4.129 4.320 -0.005 0.000 0.206 137 K C 2.104 178.703 176.600 -0.002 0.000 1.050 137 K CA 1.304 57.583 56.287 -0.015 0.000 0.935 137 K CB 0.100 32.565 32.500 -0.057 0.000 0.715 137 K HN 0.155 nan 8.250 nan 0.000 0.439 138 K N -0.353 119.990 120.400 -0.095 0.000 2.103 138 K HA -0.116 4.202 4.320 -0.005 0.000 0.207 138 K C 1.640 178.397 176.600 0.262 0.000 1.048 138 K CA 1.296 57.583 56.287 -0.001 0.000 0.930 138 K CB -0.076 32.354 32.500 -0.117 0.000 0.716 138 K HN 0.125 nan 8.250 nan 0.000 0.444 139 F N 0.884 120.943 119.950 0.181 0.000 2.797 139 F HA 0.147 4.689 4.527 0.025 0.000 0.302 139 F C 0.590 176.541 175.800 0.252 0.000 1.130 139 F CA -0.422 57.743 58.000 0.275 0.000 1.387 139 F CB -0.530 38.696 39.000 0.377 0.000 1.107 139 F HN -0.221 nan 8.300 nan 0.000 0.577 140 S N -0.004 115.895 115.700 0.331 0.000 3.628 140 S HA -0.301 4.166 4.470 -0.005 0.000 0.373 140 S C -0.171 174.558 174.600 0.214 0.000 0.968 140 S CA 0.127 58.452 58.200 0.209 0.000 1.215 140 S CB -2.399 60.891 63.200 0.150 0.000 0.912 140 S HN 0.496 nan 8.310 nan 0.000 0.495 141 Y N 2.134 122.509 120.300 0.124 0.000 2.650 141 Y HA 0.450 4.997 4.550 -0.004 0.000 0.343 141 Y C 1.159 177.091 175.900 0.053 0.000 1.078 141 Y CA 0.968 59.105 58.100 0.060 0.000 1.356 141 Y CB -0.249 38.254 38.460 0.072 0.000 1.204 141 Y HN 0.672 nan 8.280 nan 0.000 0.508 142 G N 4.558 113.246 108.800 -0.187 0.000 2.582 142 G HA2 -0.470 3.487 3.960 -0.005 0.000 0.288 142 G HA3 -0.470 3.487 3.960 -0.005 0.000 0.288 142 G C 0.737 175.646 174.900 0.015 0.000 1.247 142 G CA 0.547 45.584 45.100 -0.104 0.000 0.972 142 G HN 0.887 nan 8.290 nan 0.000 0.557 143 N N 1.030 119.752 118.700 0.037 0.000 2.521 143 N HA 0.022 4.760 4.740 -0.005 0.000 0.188 143 N C 1.174 176.711 175.510 0.046 0.000 1.146 143 N CA 1.436 54.508 53.050 0.035 0.000 0.893 143 N CB -0.158 38.344 38.487 0.025 0.000 0.975 143 N HN 1.036 nan 8.380 nan 0.000 0.451 144 Q N -1.574 118.279 119.800 0.088 0.000 2.480 144 Q HA -0.221 4.116 4.340 -0.005 0.000 0.265 144 Q C -0.945 175.050 176.000 -0.008 0.000 1.072 144 Q CA 0.695 56.540 55.803 0.070 0.000 1.018 144 Q CB -2.016 26.751 28.738 0.049 0.000 1.433 144 Q HN 0.457 nan 8.270 nan 0.000 0.513 145 N N 1.253 119.950 118.700 -0.006 0.000 2.485 145 N HA 0.305 5.042 4.740 -0.005 0.000 0.243 145 N C 0.099 175.543 175.510 -0.111 0.000 0.987 145 N CA -0.399 52.624 53.050 -0.045 0.000 0.940 145 N CB 0.630 39.115 38.487 -0.004 0.000 1.122 145 N HN 0.442 nan 8.380 nan 0.000 0.509 146 I N 0.007 120.420 120.570 -0.261 0.000 3.877 146 I HA 0.369 4.537 4.170 -0.005 0.000 0.332 146 I C 0.133 176.112 176.117 -0.230 0.000 1.525 146 I CA -0.540 60.423 61.300 -0.563 0.000 1.146 146 I CB 0.203 37.518 38.000 -1.142 0.000 1.137 146 I HN 0.055 nan 8.210 nan 0.000 0.424 147 S N 1.458 117.107 115.700 -0.084 0.000 2.584 147 S HA 0.500 4.968 4.470 -0.005 0.000 0.270 147 S C 1.315 175.932 174.600 0.028 0.000 1.346 147 S CA 0.885 59.070 58.200 -0.025 0.000 1.018 147 S CB 1.067 64.257 63.200 -0.018 0.000 0.899 147 S HN 0.860 nan 8.310 nan 0.000 0.542 148 G N 0.469 109.285 108.800 0.027 0.000 2.258 148 G HA2 0.020 3.978 3.960 -0.005 0.000 0.233 148 G HA3 0.020 3.978 3.960 -0.005 0.000 0.233 148 G C 0.323 175.248 174.900 0.041 0.000 1.006 148 G CA -0.074 45.045 45.100 0.031 0.000 0.620 148 G HN 1.582 nan 8.290 nan 0.000 0.511 149 G N -1.097 107.751 108.800 0.079 0.000 1.788 149 G HA2 0.511 4.469 3.960 -0.005 0.000 0.267 149 G HA3 0.511 4.469 3.960 -0.005 0.000 0.267 149 G C 0.207 175.220 174.900 0.188 0.000 1.786 149 G CA 0.285 45.434 45.100 0.081 0.000 0.915 149 G HN 0.998 nan 8.290 nan 0.000 0.625 150 I N 1.427 122.123 120.570 0.211 0.000 2.614 150 I HA 0.012 4.180 4.170 -0.005 0.000 0.258 150 I C 1.797 178.164 176.117 0.417 0.000 1.189 150 I CA 1.816 63.346 61.300 0.383 0.000 1.462 150 I CB 0.194 38.348 38.000 0.257 0.000 1.092 150 I HN 0.535 nan 8.210 nan 0.000 0.442 151 D N -0.414 120.077 120.400 0.152 0.000 2.363 151 D HA -0.015 4.622 4.640 -0.005 0.000 0.214 151 D C 1.092 177.088 176.300 -0.507 0.000 1.093 151 D CA 0.149 54.156 54.000 0.012 0.000 0.837 151 D CB -0.334 40.498 40.800 0.054 0.000 0.948 151 D HN 0.556 nan 8.370 nan 0.000 0.507 152 K N -0.071 120.000 120.400 -0.548 0.000 2.582 152 K HA 0.108 4.426 4.320 -0.005 0.000 0.204 152 K C 0.729 176.901 176.600 -0.712 0.000 1.221 152 K CA -0.453 55.333 56.287 -0.834 0.000 1.048 152 K CB -0.814 31.424 32.500 -0.435 0.000 1.011 152 K HN 0.068 nan 8.250 nan 0.000 0.597 153 F N 1.193 120.935 119.950 -0.347 0.000 2.216 153 F HA -0.002 4.516 4.527 -0.016 0.000 0.300 153 F C 1.640 177.364 175.800 -0.127 0.000 1.085 153 F CA 0.477 58.389 58.000 -0.147 0.000 1.326 153 F CB -0.835 38.147 39.000 -0.030 0.000 1.027 153 F HN 0.229 nan 8.300 nan 0.000 0.497 154 W N 0.062 120.987 121.300 -0.624 0.000 3.197 154 W HA 0.406 5.101 4.660 0.058 0.000 0.274 154 W C 0.854 177.271 176.519 -0.170 0.000 1.297 154 W CA -0.048 57.053 57.345 -0.407 0.000 1.662 154 W CB -0.627 28.406 29.460 -0.711 0.000 1.106 154 W HN 0.043 nan 8.180 nan 0.000 0.663 155 L N 1.049 121.902 121.223 -0.616 0.000 2.467 155 L HA 0.207 4.545 4.340 -0.005 0.000 0.213 155 L C 1.857 178.591 176.870 -0.227 0.000 1.053 155 L CA 1.135 55.707 54.840 -0.446 0.000 0.847 155 L CB -0.051 41.596 42.059 -0.687 0.000 1.075 155 L HN 0.155 nan 8.230 nan 0.000 0.479 156 E N -0.927 119.139 120.200 -0.223 0.000 2.835 156 E HA 0.197 4.544 4.350 -0.005 0.000 0.183 156 E C 0.510 177.073 176.600 -0.061 0.000 0.934 156 E CA 0.043 56.377 56.400 -0.110 0.000 1.324 156 E CB 0.136 29.767 29.700 -0.116 0.000 1.038 156 E HN 0.133 nan 8.360 nan 0.000 0.481 157 G N 1.079 109.854 108.800 -0.042 0.000 2.773 157 G HA2 0.145 4.103 3.960 -0.005 0.000 0.186 157 G HA3 0.145 4.103 3.960 -0.005 0.000 0.186 157 G C 0.448 175.384 174.900 0.059 0.000 1.411 157 G CA -0.306 44.809 45.100 0.026 0.000 1.054 157 G HN 0.081 nan 8.290 nan 0.000 0.579 158 Q N -0.847 119.003 119.800 0.082 0.000 2.198 158 Q HA 0.247 4.585 4.340 -0.005 0.000 0.209 158 Q C -0.222 175.831 176.000 0.087 0.000 0.848 158 Q CA -0.536 55.306 55.803 0.066 0.000 0.974 158 Q CB 0.787 29.547 28.738 0.038 0.000 1.115 158 Q HN 0.222 nan 8.270 nan 0.000 0.494 159 L N 2.003 123.312 121.223 0.144 0.000 2.367 159 L HA 0.188 4.526 4.340 -0.005 0.000 0.275 159 L C -0.611 176.363 176.870 0.172 0.000 1.129 159 L CA 0.571 55.514 54.840 0.171 0.000 0.839 159 L CB 0.312 42.535 42.059 0.273 0.000 1.133 159 L HN -0.037 nan 8.230 nan 0.000 0.453 160 R N 5.972 126.559 120.500 0.145 0.000 2.725 160 R HA 0.634 4.971 4.340 -0.005 0.000 0.277 160 R C -1.339 175.027 176.300 0.109 0.000 0.987 160 R CA -0.748 55.441 56.100 0.149 0.000 0.901 160 R CB 2.032 32.375 30.300 0.072 0.000 1.207 160 R HN 0.785 nan 8.270 nan 0.000 0.463 161 I N 0.104 120.767 120.570 0.155 0.000 2.913 161 I HA 0.337 4.505 4.170 -0.005 0.000 0.302 161 I C -0.372 175.904 176.117 0.265 0.000 1.246 161 I CA -0.421 60.901 61.300 0.038 0.000 1.010 161 I CB 2.434 40.256 38.000 -0.296 0.000 1.259 161 I HN 0.816 nan 8.210 nan 0.000 0.434 162 S N 4.783 120.598 115.700 0.192 0.000 2.672 162 S HA 0.595 5.062 4.470 -0.005 0.000 0.276 162 S C 1.002 175.839 174.600 0.394 0.000 1.207 162 S CA 0.005 58.385 58.200 0.300 0.000 1.002 162 S CB 1.753 65.040 63.200 0.145 0.000 0.998 162 S HN 0.850 nan 8.310 nan 0.000 0.542 163 A N 1.235 124.312 122.820 0.429 0.000 1.978 163 A HA 0.008 4.325 4.320 -0.005 0.000 0.220 163 A C 2.035 179.756 177.584 0.228 0.000 1.170 163 A CA 1.615 53.907 52.037 0.425 0.000 0.636 163 A CB -1.184 17.999 19.000 0.306 0.000 0.810 163 A HN 0.784 nan 8.150 nan 0.000 0.448 164 V N 0.810 120.816 119.914 0.154 0.000 2.453 164 V HA -0.194 3.923 4.120 -0.005 0.000 0.247 164 V C 2.476 178.604 176.094 0.058 0.000 1.048 164 V CA 2.047 64.400 62.300 0.089 0.000 1.049 164 V CB -0.830 31.032 31.823 0.064 0.000 0.672 164 V HN 0.695 nan 8.190 nan 0.000 0.457 165 N N -0.127 118.603 118.700 0.050 0.000 2.244 165 N HA -0.161 4.577 4.740 -0.005 0.000 0.183 165 N C 1.908 177.414 175.510 -0.006 0.000 1.016 165 N CA 1.245 54.294 53.050 -0.002 0.000 0.866 165 N CB -0.101 38.356 38.487 -0.051 0.000 0.980 165 N HN 0.473 nan 8.380 nan 0.000 0.430 166 Q N 0.115 119.921 119.800 0.010 0.000 2.061 166 Q HA -0.091 4.246 4.340 -0.005 0.000 0.204 166 Q C 2.103 178.157 176.000 0.091 0.000 0.984 166 Q CA 1.197 57.017 55.803 0.029 0.000 0.846 166 Q CB -0.406 28.348 28.738 0.027 0.000 0.902 166 Q HN 0.254 nan 8.270 nan 0.000 0.421 167 V N 1.479 121.430 119.914 0.062 0.000 2.343 167 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 167 V C 2.104 178.124 176.094 -0.124 0.000 1.051 167 V CA 1.869 64.172 62.300 0.005 0.000 1.036 167 V CB -0.520 31.323 31.823 0.034 0.000 0.654 167 V HN 0.384 nan 8.190 nan 0.000 0.451 168 E N -0.566 119.586 120.200 -0.080 0.000 2.097 168 E HA -0.284 4.063 4.350 -0.005 0.000 0.196 168 E C 2.034 178.580 176.600 -0.091 0.000 1.000 168 E CA 1.860 58.190 56.400 -0.116 0.000 0.804 168 E CB -0.288 29.387 29.700 -0.042 0.000 0.740 168 E HN 0.648 nan 8.360 nan 0.000 0.454 169 F N 1.327 121.198 119.950 -0.132 0.000 2.146 169 F HA -0.128 4.273 4.527 -0.210 0.000 0.298 169 F C 1.872 177.582 175.800 -0.150 0.000 1.096 169 F CA 1.182 59.118 58.000 -0.107 0.000 1.275 169 F CB -0.104 38.883 39.000 -0.022 0.000 1.008 169 F HN -0.095 nan 8.300 nan 0.000 0.480 170 L N 0.187 121.318 121.223 -0.153 0.000 2.046 170 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 170 L C 2.560 179.154 176.870 -0.459 0.000 1.077 170 L CA 1.898 56.614 54.840 -0.206 0.000 0.747 170 L CB -0.893 41.243 42.059 0.128 0.000 0.896 170 L HN 0.272 nan 8.230 nan 0.000 0.432 171 E N 0.118 119.930 120.200 -0.647 0.000 2.077 171 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 171 E C 2.202 178.485 176.600 -0.527 0.000 0.989 171 E CA 1.585 57.397 56.400 -0.981 0.000 0.800 171 E CB 0.126 29.075 29.700 -1.253 0.000 0.746 171 E HN 0.377 nan 8.360 nan 0.000 0.452 172 S N 0.924 116.360 115.700 -0.440 0.000 2.370 172 S HA -0.193 4.274 4.470 -0.005 0.000 0.226 172 S C 1.861 176.219 174.600 -0.404 0.000 1.033 172 S CA 1.176 59.163 58.200 -0.355 0.000 1.011 172 S CB -0.401 62.622 63.200 -0.295 0.000 0.852 172 S HN 0.290 nan 8.310 nan 0.000 0.457 173 L N 0.995 121.887 121.223 -0.552 0.000 1.989 173 L HA -0.125 4.212 4.340 -0.005 0.000 0.211 173 L C 2.069 178.692 176.870 -0.410 0.000 1.071 173 L CA 1.887 56.426 54.840 -0.501 0.000 0.749 173 L CB -1.116 40.604 42.059 -0.564 0.000 0.890 173 L HN 0.380 nan 8.230 nan 0.000 0.431 174 Y N -0.571 119.283 120.300 -0.742 0.000 2.151 174 Y HA -0.250 4.289 4.550 -0.017 0.000 0.284 174 Y C 1.940 177.584 175.900 -0.426 0.000 1.166 174 Y CA 1.811 59.421 58.100 -0.816 0.000 1.163 174 Y CB -0.175 37.651 38.460 -1.058 0.000 0.974 174 Y HN 0.216 nan 8.280 nan 0.000 0.511 175 L N 1.497 122.497 121.223 -0.371 0.000 2.591 175 L HA 0.016 4.353 4.340 -0.005 0.000 0.228 175 L C 0.306 177.014 176.870 -0.271 0.000 1.133 175 L CA 0.554 55.192 54.840 -0.335 0.000 0.880 175 L CB -1.375 40.571 42.059 -0.189 0.000 1.033 175 L HN 0.378 nan 8.230 nan 0.000 0.450 176 N N -0.136 118.402 118.700 -0.269 0.000 2.725 176 N HA -0.266 4.471 4.740 -0.005 0.000 0.249 176 N C 0.836 176.254 175.510 -0.153 0.000 1.103 176 N CA 0.707 53.639 53.050 -0.197 0.000 0.707 176 N CB -1.057 37.335 38.487 -0.159 0.000 1.043 176 N HN 0.416 nan 8.380 nan 0.000 0.553 177 K N 0.125 120.423 120.400 -0.170 0.000 2.404 177 K HA 0.245 4.562 4.320 -0.005 0.000 0.194 177 K C 0.948 177.491 176.600 -0.095 0.000 1.023 177 K CA 0.039 56.254 56.287 -0.120 0.000 1.094 177 K CB 0.419 32.847 32.500 -0.120 0.000 0.841 177 K HN 0.227 nan 8.250 nan 0.000 0.523 178 L N 1.034 122.173 121.223 -0.140 0.000 2.476 178 L HA 0.039 4.376 4.340 -0.005 0.000 0.264 178 L C 0.365 177.289 176.870 0.090 0.000 1.224 178 L CA -0.100 54.694 54.840 -0.076 0.000 0.821 178 L CB 0.848 42.715 42.059 -0.319 0.000 1.101 178 L HN -0.026 nan 8.230 nan 0.000 0.488 179 S N 1.765 117.633 115.700 0.281 0.000 3.919 179 S HA 0.515 4.982 4.470 -0.005 0.000 0.245 179 S C 0.001 174.822 174.600 0.368 0.000 1.344 179 S CA -0.438 57.921 58.200 0.265 0.000 0.896 179 S CB -0.282 63.051 63.200 0.223 0.000 1.557 179 S HN 0.626 nan 8.310 nan 0.000 0.468 180 A N 1.824 124.784 122.820 0.234 0.000 2.610 180 A HA 0.788 5.105 4.320 -0.005 0.000 0.291 180 A C 0.038 177.676 177.584 0.091 0.000 1.086 180 A CA -0.943 51.217 52.037 0.205 0.000 0.677 180 A CB 0.578 19.694 19.000 0.194 0.000 1.278 180 A HN 0.596 nan 8.150 nan 0.000 0.414 181 S N 0.182 115.920 115.700 0.063 0.000 2.579 181 S HA 0.190 4.657 4.470 -0.005 0.000 0.275 181 S C 0.950 175.549 174.600 -0.002 0.000 1.345 181 S CA 0.541 58.757 58.200 0.026 0.000 1.031 181 S CB 0.892 64.105 63.200 0.020 0.000 0.892 181 S HN 0.981 nan 8.310 nan 0.000 0.529 182 K N 1.120 121.510 120.400 -0.016 0.000 2.147 182 K HA -0.194 4.124 4.320 -0.005 0.000 0.205 182 K C 2.085 178.665 176.600 -0.034 0.000 1.049 182 K CA 1.683 57.946 56.287 -0.039 0.000 0.936 182 K CB -0.296 32.178 32.500 -0.043 0.000 0.722 182 K HN 0.868 nan 8.250 nan 0.000 0.446 183 E N 0.381 120.569 120.200 -0.020 0.000 2.058 183 E HA -0.234 4.114 4.350 -0.005 0.000 0.194 183 E C 1.519 178.108 176.600 -0.019 0.000 0.997 183 E CA 1.534 57.924 56.400 -0.017 0.000 0.801 183 E CB -0.022 29.672 29.700 -0.010 0.000 0.746 183 E HN 0.343 nan 8.360 nan 0.000 0.450 184 N N 0.333 119.024 118.700 -0.015 0.000 2.270 184 N HA -0.118 4.620 4.740 -0.005 0.000 0.181 184 N C 1.758 177.254 175.510 -0.023 0.000 1.016 184 N CA 0.948 53.989 53.050 -0.016 0.000 0.870 184 N CB -0.119 38.362 38.487 -0.009 0.000 0.979 184 N HN 0.355 nan 8.380 nan 0.000 0.431 185 Q N 0.369 120.146 119.800 -0.038 0.000 2.079 185 Q HA 0.015 4.352 4.340 -0.005 0.000 0.200 185 Q C 2.086 178.067 176.000 -0.031 0.000 0.974 185 Q CA 0.809 56.575 55.803 -0.062 0.000 0.840 185 Q CB -0.067 28.609 28.738 -0.103 0.000 0.898 185 Q HN 0.331 nan 8.270 nan 0.000 0.430 186 L N 0.142 121.350 121.223 -0.025 0.000 2.093 186 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 186 L C 2.228 179.112 176.870 0.022 0.000 1.085 186 L CA 0.892 55.732 54.840 0.001 0.000 0.755 186 L CB -0.283 41.770 42.059 -0.009 0.000 0.904 186 L HN 0.244 nan 8.230 nan 0.000 0.435 187 I N -1.077 119.494 120.570 0.002 0.000 2.179 187 I HA -0.255 3.912 4.170 -0.005 0.000 0.242 187 I C 2.355 178.486 176.117 0.023 0.000 1.088 187 I CA 1.045 62.343 61.300 -0.004 0.000 1.357 187 I CB -0.178 37.806 38.000 -0.028 0.000 1.051 187 I HN -0.005 nan 8.210 nan 0.000 0.409 188 V N 0.679 120.609 119.914 0.027 0.000 2.515 188 V HA -0.237 3.880 4.120 -0.005 0.000 0.250 188 V C 2.361 178.507 176.094 0.086 0.000 1.058 188 V CA 1.609 63.936 62.300 0.044 0.000 1.064 188 V CB -0.640 31.195 31.823 0.020 0.000 0.675 188 V HN 0.364 nan 8.190 nan 0.000 0.461 189 K N -0.048 120.424 120.400 0.120 0.000 2.057 189 K HA -0.236 4.081 4.320 -0.005 0.000 0.207 189 K C 2.242 179.011 176.600 0.283 0.000 1.049 189 K CA 1.790 58.226 56.287 0.248 0.000 0.931 189 K CB -0.157 32.488 32.500 0.242 0.000 0.714 189 K HN 0.512 nan 8.250 nan 0.000 0.440 190 E N 0.555 120.854 120.200 0.164 0.000 2.110 190 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 190 E C 1.777 178.399 176.600 0.037 0.000 0.988 190 E CA 0.849 57.304 56.400 0.091 0.000 0.804 190 E CB -0.008 29.728 29.700 0.060 0.000 0.745 190 E HN 0.319 nan 8.360 nan 0.000 0.458 191 A N 0.506 123.356 122.820 0.050 0.000 2.125 191 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 191 A C 1.918 179.513 177.584 0.019 0.000 1.156 191 A CA 0.828 52.889 52.037 0.040 0.000 0.671 191 A CB -0.274 18.762 19.000 0.060 0.000 0.794 191 A HN 0.296 nan 8.150 nan 0.000 0.459 192 L N -0.453 120.779 121.223 0.014 0.000 2.585 192 L HA 0.105 4.443 4.340 -0.005 0.000 0.226 192 L C 0.105 176.878 176.870 -0.162 0.000 1.113 192 L CA -0.369 54.450 54.840 -0.035 0.000 0.876 192 L CB 0.233 42.281 42.059 -0.020 0.000 1.072 192 L HN 0.028 nan 8.230 nan 0.000 0.468 193 V N 1.147 120.905 119.914 -0.260 0.000 2.557 193 V HA -0.079 4.038 4.120 -0.005 0.000 0.301 193 V C 1.446 177.437 176.094 -0.172 0.000 1.026 193 V CA 1.342 63.404 62.300 -0.397 0.000 1.137 193 V CB 0.766 32.381 31.823 -0.347 0.000 0.917 193 V HN 0.506 nan 8.190 nan 0.000 0.484 194 T N 0.385 114.858 114.554 -0.134 0.000 2.958 194 T HA 0.303 4.651 4.350 -0.005 0.000 0.256 194 T C 0.249 174.961 174.700 0.021 0.000 0.983 194 T CA -0.253 61.841 62.100 -0.010 0.000 0.924 194 T CB 0.615 69.535 68.868 0.086 0.000 1.136 194 T HN 0.557 nan 8.240 nan 0.000 0.506 195 E N 0.760 120.963 120.200 0.005 0.000 2.331 195 E HA 0.729 5.076 4.350 -0.005 0.000 0.275 195 E C -1.572 175.053 176.600 0.042 0.000 0.895 195 E CA -0.765 55.675 56.400 0.065 0.000 0.753 195 E CB 2.346 32.150 29.700 0.174 0.000 1.216 195 E HN 0.355 nan 8.360 nan 0.000 0.434 196 A N 0.947 123.807 122.820 0.067 0.000 2.408 196 A HA 0.857 5.174 4.320 -0.005 0.000 0.295 196 A C -1.174 176.465 177.584 0.093 0.000 1.040 196 A CA -0.162 51.912 52.037 0.062 0.000 0.707 196 A CB 1.484 20.496 19.000 0.019 0.000 1.235 196 A HN 0.618 nan 8.150 nan 0.000 0.418 197 A N 2.765 125.662 122.820 0.128 0.000 2.569 197 A HA 0.904 5.221 4.320 -0.005 0.000 0.290 197 A C -2.395 175.251 177.584 0.102 0.000 1.136 197 A CA -1.397 50.703 52.037 0.106 0.000 0.710 197 A CB 0.398 19.471 19.000 0.121 0.000 1.303 197 A HN 0.420 nan 8.150 nan 0.000 0.413 198 P HA -0.060 nan 4.420 nan 0.000 0.218 198 P C 0.327 177.680 177.300 0.087 0.000 1.148 198 P CA 1.459 64.600 63.100 0.069 0.000 0.822 198 P CB 0.314 32.045 31.700 0.052 0.000 0.784 199 E N -2.961 117.309 120.200 0.116 0.000 2.995 199 E HA 0.193 4.540 4.350 -0.005 0.000 0.203 199 E C -0.915 175.811 176.600 0.210 0.000 0.980 199 E CA -0.280 56.200 56.400 0.132 0.000 1.172 199 E CB 0.289 30.055 29.700 0.111 0.000 1.088 199 E HN 0.188 nan 8.360 nan 0.000 0.463 200 Y N 0.749 121.081 120.300 0.054 0.000 2.323 200 Y HA 0.411 4.961 4.550 -0.000 0.000 0.322 200 Y C -2.091 173.841 175.900 0.053 0.000 1.133 200 Y CA -1.189 56.945 58.100 0.058 0.000 1.093 200 Y CB 1.195 39.678 38.460 0.038 0.000 1.203 200 Y HN 0.029 nan 8.280 nan 0.000 0.427 201 L N 6.996 128.064 121.223 -0.258 0.000 2.438 201 L HA 0.821 5.158 4.340 -0.005 0.000 0.270 201 L C -1.891 174.829 176.870 -0.251 0.000 0.972 201 L CA -0.708 54.050 54.840 -0.137 0.000 0.831 201 L CB 2.010 44.072 42.059 0.005 0.000 1.273 201 L HN 0.404 nan 8.230 nan 0.000 0.405 202 V N 4.095 123.874 119.914 -0.226 0.000 2.495 202 V HA 0.508 4.625 4.120 -0.005 0.000 0.298 202 V C -0.939 174.937 176.094 -0.364 0.000 1.031 202 V CA -0.610 61.557 62.300 -0.222 0.000 0.871 202 V CB 1.663 33.459 31.823 -0.045 0.000 0.988 202 V HN 0.749 nan 8.190 nan 0.000 0.432 203 H N 2.076 120.763 119.070 -0.639 0.000 2.481 203 H HA 0.795 5.342 4.556 -0.016 0.000 0.333 203 H C 0.001 174.948 175.328 -0.635 0.000 1.066 203 H CA -0.110 55.475 56.048 -0.771 0.000 1.209 203 H CB 1.786 30.598 29.762 -1.583 0.000 1.445 203 H HN 0.852 nan 8.280 nan 0.000 0.488 204 S N 2.110 117.680 115.700 -0.218 0.000 2.588 204 S HA 0.705 5.173 4.470 -0.005 0.000 0.269 204 S C -1.351 173.285 174.600 0.060 0.000 1.157 204 S CA -1.137 56.988 58.200 -0.125 0.000 0.824 204 S CB 2.583 65.835 63.200 0.087 0.000 1.126 204 S HN 0.432 nan 8.310 nan 0.000 0.464 205 K N 1.080 121.563 120.400 0.139 0.000 2.535 205 K HA 0.614 4.931 4.320 -0.005 0.000 0.251 205 K C -0.623 176.223 176.600 0.409 0.000 0.942 205 K CA -0.075 56.338 56.287 0.209 0.000 0.798 205 K CB 1.897 34.435 32.500 0.062 0.000 1.267 205 K HN 1.005 nan 8.250 nan 0.000 0.434 206 T N -0.153 114.643 114.554 0.404 0.000 2.902 206 T HA 0.860 5.207 4.350 -0.005 0.000 0.280 206 T C 0.357 175.266 174.700 0.349 0.000 0.992 206 T CA -0.547 61.809 62.100 0.428 0.000 1.015 206 T CB 1.589 70.610 68.868 0.255 0.000 1.044 206 T HN 0.617 nan 8.240 nan 0.000 0.520 207 G N -0.084 108.982 108.800 0.445 0.000 2.704 207 G HA2 0.587 4.545 3.960 -0.005 0.000 0.293 207 G HA3 0.587 4.545 3.960 -0.005 0.000 0.293 207 G C -2.170 173.077 174.900 0.578 0.000 1.421 207 G CA -0.822 44.547 45.100 0.448 0.000 0.870 207 G HN 0.786 nan 8.290 nan 0.000 0.492 208 F N 1.359 121.490 119.950 0.301 0.000 2.651 208 F HA 0.474 4.995 4.527 -0.010 0.000 0.329 208 F C 0.794 176.717 175.800 0.205 0.000 1.186 208 F CA -0.915 57.225 58.000 0.234 0.000 1.046 208 F CB 1.756 40.858 39.000 0.169 0.000 1.296 208 F HN 0.581 nan 8.300 nan 0.000 0.497 209 S N 3.160 118.838 115.700 -0.037 0.000 2.527 209 S HA 0.571 5.038 4.470 -0.005 0.000 0.222 209 S C 0.803 175.098 174.600 -0.508 0.000 0.985 209 S CA 0.412 58.514 58.200 -0.163 0.000 0.921 209 S CB -0.553 62.657 63.200 0.017 0.000 0.772 209 S HN 2.095 nan 8.310 nan 0.000 0.529 210 G N -0.004 108.051 108.800 -1.242 0.000 2.465 210 G HA2 0.114 4.072 3.960 -0.005 0.000 0.681 210 G HA3 0.114 4.072 3.960 -0.005 0.000 0.681 210 G C -0.964 173.749 174.900 -0.312 0.000 1.340 210 G CA -0.658 43.849 45.100 -0.989 0.000 0.884 210 G HN 0.582 nan 8.290 nan 0.000 0.650 211 V N 1.505 121.451 119.914 0.054 0.000 2.572 211 V HA 0.590 4.707 4.120 -0.005 0.000 0.291 211 V C 1.491 177.640 176.094 0.092 0.000 1.039 211 V CA 1.156 63.595 62.300 0.232 0.000 1.055 211 V CB 0.800 32.762 31.823 0.232 0.000 0.969 211 V HN 1.505 nan 8.190 nan 0.000 0.482 212 G N 3.490 112.346 108.800 0.093 0.000 2.971 212 G HA2 0.708 4.666 3.960 -0.005 0.000 0.235 212 G HA3 0.708 4.666 3.960 -0.005 0.000 0.235 212 G C -0.088 174.844 174.900 0.052 0.000 1.351 212 G CA 0.055 45.187 45.100 0.054 0.000 1.039 212 G HN 0.761 nan 8.290 nan 0.000 0.563 213 T N -2.788 111.791 114.554 0.041 0.000 2.923 213 T HA 0.376 4.723 4.350 -0.005 0.000 0.281 213 T C 1.122 175.844 174.700 0.037 0.000 0.995 213 T CA 0.200 62.322 62.100 0.036 0.000 0.985 213 T CB 2.103 70.987 68.868 0.027 0.000 1.114 213 T HN 0.614 nan 8.240 nan 0.000 0.548 214 E N 0.527 120.747 120.200 0.032 0.000 2.118 214 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 214 E C 1.905 178.523 176.600 0.031 0.000 0.992 214 E CA 1.786 58.204 56.400 0.031 0.000 0.804 214 E CB -0.317 29.398 29.700 0.026 0.000 0.741 214 E HN 0.724 nan 8.360 nan 0.000 0.458 215 S N -0.720 114.996 115.700 0.028 0.000 2.478 215 S HA 0.087 4.554 4.470 -0.005 0.000 0.222 215 S C 0.794 175.412 174.600 0.031 0.000 1.008 215 S CA -0.070 58.146 58.200 0.027 0.000 0.928 215 S CB 0.210 63.422 63.200 0.021 0.000 0.781 215 S HN 0.141 nan 8.310 nan 0.000 0.518 216 N N 2.891 121.611 118.700 0.034 0.000 2.813 216 N HA 0.326 5.063 4.740 -0.005 0.000 0.282 216 N C -3.053 172.484 175.510 0.046 0.000 1.748 216 N CA -0.950 52.123 53.050 0.039 0.000 0.860 216 N CB 1.629 40.135 38.487 0.030 0.000 1.204 216 N HN 0.376 nan 8.380 nan 0.000 0.490 217 P HA 0.144 nan 4.420 nan 0.000 0.274 217 P C 0.612 177.954 177.300 0.070 0.000 1.237 217 P CA 0.028 63.165 63.100 0.061 0.000 0.793 217 P CB 1.251 32.983 31.700 0.053 0.000 0.977 218 G N -0.245 108.605 108.800 0.083 0.000 2.563 218 G HA2 0.451 4.408 3.960 -0.005 0.000 0.283 218 G HA3 0.451 4.408 3.960 -0.005 0.000 0.283 218 G C -0.929 174.027 174.900 0.093 0.000 1.309 218 G CA -0.446 44.708 45.100 0.089 0.000 1.022 218 G HN 0.500 nan 8.290 nan 0.000 0.501 219 V N -1.003 118.978 119.914 0.113 0.000 2.789 219 V HA 0.801 4.919 4.120 -0.005 0.000 0.311 219 V C -0.496 175.698 176.094 0.166 0.000 1.073 219 V CA -0.232 62.070 62.300 0.003 0.000 0.921 219 V CB 1.698 33.461 31.823 -0.101 0.000 1.009 219 V HN 1.377 nan 8.190 nan 0.000 0.426 220 A N 5.260 128.123 122.820 0.071 0.000 2.386 220 A HA 0.917 5.234 4.320 -0.005 0.000 0.311 220 A C -1.758 175.940 177.584 0.190 0.000 1.068 220 A CA -0.547 51.651 52.037 0.269 0.000 0.743 220 A CB 1.215 20.351 19.000 0.226 0.000 1.258 220 A HN 0.891 nan 8.150 nan 0.000 0.429 221 W N 0.064 121.570 121.300 0.345 0.000 2.882 221 W HA 0.683 5.370 4.660 0.046 0.000 0.345 221 W C -1.012 175.849 176.519 0.571 0.000 1.125 221 W CA -0.003 57.595 57.345 0.421 0.000 1.167 221 W CB 1.782 31.443 29.460 0.335 0.000 1.431 221 W HN 0.726 nan 8.180 nan 0.000 0.543 222 W N 3.804 125.559 121.300 0.759 0.000 3.042 222 W HA 0.630 5.287 4.660 -0.006 0.000 0.337 222 W C -1.577 175.342 176.519 0.666 0.000 1.086 222 W CA -1.535 56.162 57.345 0.586 0.000 1.236 222 W CB 0.995 30.718 29.460 0.439 0.000 1.381 222 W HN 0.330 nan 8.180 nan 0.000 0.472 223 V N 3.913 123.955 119.914 0.215 0.000 3.078 223 V HA 1.091 5.208 4.120 -0.005 0.000 0.311 223 V C -0.176 175.436 176.094 -0.803 0.000 1.138 223 V CA -0.249 61.924 62.300 -0.211 0.000 1.007 223 V CB 1.271 33.095 31.823 0.002 0.000 1.045 223 V HN 1.354 nan 8.190 nan 0.000 0.432 224 G N 0.909 108.918 108.800 -1.317 0.000 2.344 224 G HA2 0.513 4.470 3.960 -0.005 0.000 0.282 224 G HA3 0.513 4.470 3.960 -0.005 0.000 0.282 224 G C -1.900 172.521 174.900 -0.798 0.000 1.281 224 G CA -0.016 44.467 45.100 -1.029 0.000 0.877 224 G HN 2.287 nan 8.290 nan 0.000 0.494 225 W N -1.146 119.895 121.300 -0.431 0.000 3.075 225 W HA 0.786 5.411 4.660 -0.059 0.000 0.334 225 W C -1.533 174.952 176.519 -0.057 0.000 1.243 225 W CA -1.446 55.739 57.345 -0.265 0.000 1.170 225 W CB 1.368 30.552 29.460 -0.461 0.000 1.452 225 W HN 0.573 nan 8.180 nan 0.000 0.572 226 V N 2.114 122.120 119.914 0.153 0.000 2.487 226 V HA 0.340 4.457 4.120 -0.005 0.000 0.298 226 V C -0.715 175.393 176.094 0.023 0.000 1.028 226 V CA -0.931 61.372 62.300 0.004 0.000 0.860 226 V CB 1.467 33.306 31.823 0.027 0.000 0.991 226 V HN 0.613 nan 8.190 nan 0.000 0.427 227 E N 3.911 124.089 120.200 -0.038 0.000 2.092 227 E HA 0.430 4.777 4.350 -0.005 0.000 0.271 227 E C -0.570 175.997 176.600 -0.054 0.000 0.919 227 E CA -0.466 55.939 56.400 0.007 0.000 0.760 227 E CB 1.728 31.507 29.700 0.131 0.000 1.106 227 E HN 0.501 nan 8.360 nan 0.000 0.408 228 K N 4.266 124.703 120.400 0.062 0.000 2.450 228 K HA 0.162 4.479 4.320 -0.005 0.000 0.257 228 K C -0.266 176.427 176.600 0.155 0.000 0.953 228 K CA -0.164 56.221 56.287 0.163 0.000 0.844 228 K CB 0.791 33.473 32.500 0.303 0.000 1.103 228 K HN 0.582 nan 8.250 nan 0.000 0.429 229 E N 0.413 120.697 120.200 0.140 0.000 3.289 229 E HA -0.345 4.002 4.350 -0.005 0.000 0.386 229 E C 0.084 176.732 176.600 0.079 0.000 1.526 229 E CA 2.317 58.779 56.400 0.103 0.000 1.519 229 E CB -1.064 28.698 29.700 0.103 0.000 1.657 229 E HN 0.805 nan 8.360 nan 0.000 0.479 230 T N -0.664 113.927 114.554 0.061 0.000 3.214 230 T HA 0.217 4.565 4.350 -0.005 0.000 0.264 230 T C -0.072 174.631 174.700 0.004 0.000 1.012 230 T CA -0.270 61.854 62.100 0.039 0.000 0.901 230 T CB 0.245 69.132 68.868 0.033 0.000 1.070 230 T HN 0.160 nan 8.240 nan 0.000 0.561 231 E N 0.669 120.862 120.200 -0.011 0.000 2.232 231 E HA 0.619 4.966 4.350 -0.005 0.000 0.265 231 E C -1.114 175.339 176.600 -0.245 0.000 1.001 231 E CA -0.824 55.488 56.400 -0.147 0.000 0.870 231 E CB 2.652 32.254 29.700 -0.164 0.000 1.175 231 E HN 0.139 nan 8.360 nan 0.000 0.407 232 V N 2.196 121.811 119.914 -0.497 0.000 2.709 232 V HA 0.454 4.572 4.120 -0.005 0.000 0.308 232 V C -1.902 173.643 176.094 -0.915 0.000 1.062 232 V CA -0.574 61.350 62.300 -0.626 0.000 0.901 232 V CB 1.141 32.466 31.823 -0.830 0.000 1.003 232 V HN 0.542 nan 8.190 nan 0.000 0.425 233 Y N 5.765 125.809 120.300 -0.428 0.000 2.350 233 Y HA 0.649 5.194 4.550 -0.008 0.000 0.338 233 Y C -0.427 175.257 175.900 -0.361 0.000 0.961 233 Y CA -0.723 57.215 58.100 -0.270 0.000 1.100 233 Y CB 1.710 40.154 38.460 -0.025 0.000 1.179 233 Y HN 0.556 nan 8.280 nan 0.000 0.454 234 F N 4.728 124.760 119.950 0.137 0.000 2.404 234 F HA 0.577 5.095 4.527 -0.016 0.000 0.339 234 F C -0.274 175.602 175.800 0.127 0.000 1.105 234 F CA -1.122 56.916 58.000 0.062 0.000 1.087 234 F CB 0.807 39.764 39.000 -0.072 0.000 1.143 234 F HN 0.335 nan 8.300 nan 0.000 0.491 235 F N 0.558 120.605 119.950 0.161 0.000 2.613 235 F HA 0.944 5.483 4.527 0.019 0.000 0.310 235 F C -1.351 174.504 175.800 0.092 0.000 1.085 235 F CA -1.763 56.237 58.000 -0.000 0.000 0.945 235 F CB 1.452 40.451 39.000 -0.001 0.000 1.298 235 F HN 0.601 nan 8.300 nan 0.000 0.455 236 A N 2.578 125.589 122.820 0.319 0.000 2.465 236 A HA 0.717 5.035 4.320 -0.005 0.000 0.292 236 A C -2.414 175.565 177.584 0.658 0.000 1.041 236 A CA -0.481 51.831 52.037 0.458 0.000 0.718 236 A CB 0.997 20.207 19.000 0.350 0.000 1.266 236 A HN 1.047 nan 8.150 nan 0.000 0.403 237 F N 3.247 123.610 119.950 0.688 0.000 2.540 237 F HA 0.718 5.238 4.527 -0.011 0.000 0.317 237 F C -0.443 175.566 175.800 0.348 0.000 1.104 237 F CA -0.458 57.910 58.000 0.614 0.000 0.913 237 F CB 1.917 41.318 39.000 0.668 0.000 1.170 237 F HN 0.785 nan 8.300 nan 0.000 0.450 238 N N 5.326 123.586 118.700 -0.733 0.000 2.416 238 N HA 0.720 5.457 4.740 -0.005 0.000 0.276 238 N C -1.573 173.313 175.510 -1.040 0.000 1.261 238 N CA -0.917 51.570 53.050 -0.939 0.000 0.790 238 N CB 2.026 39.573 38.487 -1.566 0.000 1.554 238 N HN 0.752 nan 8.380 nan 0.000 0.481 239 M N -1.699 117.516 119.600 -0.642 0.000 2.578 239 M HA 0.589 5.067 4.480 -0.005 0.000 0.276 239 M C -1.923 174.224 176.300 -0.254 0.000 1.245 239 M CA -0.886 54.199 55.300 -0.359 0.000 0.871 239 M CB 2.015 34.602 32.600 -0.021 0.000 1.722 239 M HN 0.181 nan 8.290 nan 0.000 0.473 240 D N 2.476 122.783 120.400 -0.156 0.000 2.350 240 D HA 0.424 5.062 4.640 -0.005 0.000 0.249 240 D C -0.914 175.393 176.300 0.013 0.000 1.119 240 D CA 0.150 54.108 54.000 -0.070 0.000 0.886 240 D CB 1.770 42.553 40.800 -0.027 0.000 1.195 240 D HN 0.559 nan 8.370 nan 0.000 0.437 241 I N 2.403 123.010 120.570 0.062 0.000 2.447 241 I HA 0.129 4.297 4.170 -0.005 0.000 0.287 241 I C -0.830 175.354 176.117 0.112 0.000 1.023 241 I CA -0.671 60.690 61.300 0.101 0.000 1.083 241 I CB 1.654 39.751 38.000 0.163 0.000 1.245 241 I HN 0.265 nan 8.210 nan 0.000 0.434 242 D N 4.864 125.311 120.400 0.079 0.000 2.563 242 D HA 0.199 4.836 4.640 -0.005 0.000 0.237 242 D C -0.303 176.032 176.300 0.058 0.000 1.282 242 D CA -0.170 53.871 54.000 0.069 0.000 0.816 242 D CB 0.138 40.968 40.800 0.050 0.000 1.066 242 D HN 0.334 nan 8.370 nan 0.000 0.501 243 N N 1.025 119.759 118.700 0.057 0.000 2.578 243 N HA -0.004 4.733 4.740 -0.005 0.000 0.282 243 N C 0.313 175.836 175.510 0.022 0.000 1.119 243 N CA -0.256 52.815 53.050 0.035 0.000 0.948 243 N CB 1.980 40.477 38.487 0.016 0.000 1.546 243 N HN 0.069 nan 8.380 nan 0.000 0.525 244 E N 1.866 122.084 120.200 0.030 0.000 2.209 244 E HA -0.176 4.172 4.350 -0.005 0.000 0.196 244 E C 0.764 177.330 176.600 -0.058 0.000 0.993 244 E CA 1.749 58.154 56.400 0.008 0.000 0.819 244 E CB 0.158 29.883 29.700 0.042 0.000 0.745 244 E HN 0.555 nan 8.360 nan 0.000 0.477 245 S N -0.236 115.438 115.700 -0.043 0.000 2.555 245 S HA 0.005 4.472 4.470 -0.005 0.000 0.230 245 S C 1.479 176.030 174.600 -0.081 0.000 0.978 245 S CA 0.209 58.372 58.200 -0.062 0.000 0.934 245 S CB 0.098 63.272 63.200 -0.044 0.000 0.766 245 S HN 0.129 nan 8.310 nan 0.000 0.533 246 K N 0.678 121.032 120.400 -0.077 0.000 2.426 246 K HA 0.268 4.585 4.320 -0.005 0.000 0.193 246 K C 1.608 178.134 176.600 -0.124 0.000 1.028 246 K CA 0.025 56.264 56.287 -0.080 0.000 1.047 246 K CB -0.501 31.977 32.500 -0.037 0.000 0.821 246 K HN 0.364 nan 8.250 nan 0.000 0.513 247 L N 2.472 123.583 121.223 -0.186 0.000 2.081 247 L HA -0.123 4.214 4.340 -0.005 0.000 0.212 247 L C -1.129 175.601 176.870 -0.233 0.000 1.080 247 L CA 1.944 56.615 54.840 -0.281 0.000 0.754 247 L CB -1.084 40.686 42.059 -0.481 0.000 0.893 247 L HN 0.043 nan 8.230 nan 0.000 0.433 248 P HA -0.114 nan 4.420 nan 0.000 0.222 248 P C 1.937 179.080 177.300 -0.263 0.000 1.147 248 P CA 1.058 64.020 63.100 -0.230 0.000 0.790 248 P CB -0.077 31.505 31.700 -0.198 0.000 0.780 249 L N 0.002 121.091 121.223 -0.224 0.000 2.261 249 L HA -0.186 4.152 4.340 -0.005 0.000 0.216 249 L C 2.683 179.324 176.870 -0.382 0.000 1.114 249 L CA 1.307 55.989 54.840 -0.264 0.000 0.777 249 L CB -0.867 41.095 42.059 -0.162 0.000 0.910 249 L HN 0.094 nan 8.230 nan 0.000 0.440 250 R N 0.766 121.103 120.500 -0.272 0.000 2.152 250 R HA -0.157 4.180 4.340 -0.005 0.000 0.232 250 R C 1.756 177.725 176.300 -0.552 0.000 1.117 250 R CA 1.290 57.226 56.100 -0.273 0.000 0.981 250 R CB -0.170 30.167 30.300 0.061 0.000 0.870 250 R HN 0.362 nan 8.270 nan 0.000 0.451 251 K N 0.650 120.686 120.400 -0.607 0.000 2.244 251 K HA 0.042 4.359 4.320 -0.005 0.000 0.200 251 K C 2.303 178.511 176.600 -0.654 0.000 1.052 251 K CA 0.930 56.699 56.287 -0.863 0.000 0.980 251 K CB 0.332 32.223 32.500 -1.016 0.000 0.838 251 K HN 0.272 nan 8.250 nan 0.000 0.481 252 S N 1.508 116.894 115.700 -0.523 0.000 2.368 252 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 252 S C 2.084 176.401 174.600 -0.472 0.000 1.029 252 S CA 0.783 58.729 58.200 -0.423 0.000 0.988 252 S CB -0.519 62.486 63.200 -0.326 0.000 0.838 252 S HN 0.142 nan 8.310 nan 0.000 0.462 253 I N 2.705 122.917 120.570 -0.597 0.000 2.142 253 I HA -0.066 4.102 4.170 -0.005 0.000 0.240 253 I C -0.672 174.984 176.117 -0.769 0.000 1.078 253 I CA 1.103 61.996 61.300 -0.679 0.000 1.343 253 I CB -1.303 36.214 38.000 -0.805 0.000 1.046 253 I HN 0.277 nan 8.210 nan 0.000 0.405 254 P HA -0.111 nan 4.420 nan 0.000 0.217 254 P C 1.655 178.540 177.300 -0.692 0.000 1.150 254 P CA 1.585 64.063 63.100 -1.036 0.000 0.832 254 P CB -0.254 31.063 31.700 -0.637 0.000 0.787 255 T N 0.276 114.582 114.554 -0.413 0.000 2.684 255 T HA -0.150 4.197 4.350 -0.005 0.000 0.267 255 T C 1.737 176.246 174.700 -0.319 0.000 1.036 255 T CA 1.490 63.420 62.100 -0.283 0.000 1.148 255 T CB -0.531 68.197 68.868 -0.232 0.000 0.863 255 T HN 0.246 nan 8.240 nan 0.000 0.436 256 K N 0.466 120.655 120.400 -0.352 0.000 2.103 256 K HA -0.002 4.316 4.320 -0.005 0.000 0.207 256 K C 2.215 178.632 176.600 -0.305 0.000 1.048 256 K CA 1.123 57.236 56.287 -0.291 0.000 0.930 256 K CB -0.333 32.008 32.500 -0.265 0.000 0.716 256 K HN 0.357 nan 8.250 nan 0.000 0.444 257 I N 0.751 121.051 120.570 -0.450 0.000 2.179 257 I HA -0.294 3.873 4.170 -0.005 0.000 0.242 257 I C 2.389 178.267 176.117 -0.399 0.000 1.088 257 I CA 1.346 62.338 61.300 -0.513 0.000 1.357 257 I CB -0.187 37.293 38.000 -0.866 0.000 1.051 257 I HN 0.195 nan 8.210 nan 0.000 0.409 258 M N -0.162 119.205 119.600 -0.389 0.000 2.319 258 M HA -0.158 4.319 4.480 -0.005 0.000 0.265 258 M C 2.053 178.244 176.300 -0.181 0.000 1.068 258 M CA 1.523 56.671 55.300 -0.254 0.000 1.118 258 M CB -0.332 32.123 32.600 -0.242 0.000 1.395 258 M HN 0.197 nan 8.290 nan 0.000 0.435 259 E N -0.004 120.089 120.200 -0.179 0.000 2.047 259 E HA -0.127 4.220 4.350 -0.005 0.000 0.191 259 E C 1.992 178.538 176.600 -0.090 0.000 0.987 259 E CA 1.526 57.849 56.400 -0.129 0.000 0.799 259 E CB -0.044 29.576 29.700 -0.133 0.000 0.752 259 E HN 0.384 nan 8.360 nan 0.000 0.449 260 S N 0.924 116.572 115.700 -0.086 0.000 2.447 260 S HA -0.080 4.387 4.470 -0.005 0.000 0.233 260 S C 1.467 176.084 174.600 0.027 0.000 1.006 260 S CA 0.667 58.855 58.200 -0.020 0.000 0.957 260 S CB -0.016 63.189 63.200 0.008 0.000 0.773 260 S HN 0.195 nan 8.310 nan 0.000 0.507 261 E N 0.333 120.536 120.200 0.006 0.000 2.478 261 E HA 0.134 4.481 4.350 -0.005 0.000 0.194 261 E C 1.473 178.078 176.600 0.009 0.000 1.045 261 E CA 0.493 56.929 56.400 0.061 0.000 0.868 261 E CB -0.089 29.651 29.700 0.066 0.000 0.885 261 E HN 0.551 nan 8.360 nan 0.000 0.505 262 G N 1.416 110.199 108.800 -0.028 0.000 2.159 262 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.256 262 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.256 262 G C 1.036 175.903 174.900 -0.056 0.000 0.977 262 G CA 0.546 45.630 45.100 -0.027 0.000 0.652 262 G HN 0.344 nan 8.290 nan 0.000 0.531 263 I N 0.118 120.611 120.570 -0.130 0.000 2.286 263 I HA 0.150 4.317 4.170 -0.005 0.000 0.245 263 I C 1.427 177.533 176.117 -0.020 0.000 1.104 263 I CA 0.955 62.150 61.300 -0.175 0.000 1.397 263 I CB -0.014 37.743 38.000 -0.405 0.000 1.072 263 I HN 0.178 nan 8.210 nan 0.000 0.417 264 I N 1.381 121.912 120.570 -0.065 0.000 2.297 264 I HA 0.432 4.600 4.170 -0.005 0.000 0.291 264 I C 0.290 176.330 176.117 -0.128 0.000 1.033 264 I CA -0.209 61.025 61.300 -0.109 0.000 1.253 264 I CB 0.465 38.399 38.000 -0.109 0.000 1.396 264 I HN 0.267 nan 8.210 nan 0.000 0.476 265 G N 3.846 112.553 108.800 -0.154 0.000 2.539 265 G HA2 0.181 4.138 3.960 -0.005 0.000 0.686 265 G HA3 0.181 4.138 3.960 -0.005 0.000 0.686 265 G C -0.624 174.238 174.900 -0.064 0.000 1.258 265 G CA -0.538 44.496 45.100 -0.110 0.000 0.846 265 G HN 0.886 nan 8.290 nan 0.000 0.647 266 G N 0.000 108.771 108.800 -0.048 0.000 5.446 266 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 266 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 266 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925