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 2vck_1_B DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGXDLXKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEXGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE XIDNNKPVGE DTTVYSDFDT YXTELDPVRG YXKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.623 176.600 0.038 0.000 0.988 21 K CA 0.000 56.304 56.287 0.029 0.000 0.838 21 K CB 0.000 32.505 32.500 0.009 0.000 1.064 22 T N 4.079 118.667 114.554 0.057 0.000 2.863 22 T HA 0.354 4.697 4.350 -0.011 0.000 0.285 22 T C 1.021 175.677 174.700 -0.074 0.000 1.009 22 T CA -0.831 61.304 62.100 0.058 0.000 0.989 22 T CB 0.744 69.766 68.868 0.257 0.000 1.004 22 T HN 0.669 nan 8.240 nan 0.000 0.455 23 I N 2.755 123.174 120.570 -0.252 0.000 2.381 23 I HA -0.112 4.051 4.170 -0.011 0.000 0.255 23 I C 0.660 176.494 176.117 -0.472 0.000 1.140 23 I CA 1.596 62.608 61.300 -0.481 0.000 1.404 23 I CB 0.128 37.615 38.000 -0.855 0.000 1.075 23 I HN 0.775 nan 8.210 nan 0.000 0.433 24 W N -0.023 121.240 121.300 -0.061 0.000 3.316 24 W HA 0.089 4.742 4.660 -0.012 0.000 0.327 24 W C 2.166 178.618 176.519 -0.112 0.000 1.232 24 W CA -0.592 56.660 57.345 -0.156 0.000 1.805 24 W CB 0.015 29.254 29.460 -0.367 0.000 1.090 24 W HN 0.153 nan 8.180 nan 0.000 0.654 25 Q N 1.284 121.143 119.800 0.098 0.000 2.135 25 Q HA -0.193 4.141 4.340 -0.011 0.000 0.204 25 Q C 1.758 177.803 176.000 0.075 0.000 0.981 25 Q CA 1.760 57.603 55.803 0.067 0.000 0.856 25 Q CB -0.348 28.420 28.738 0.051 0.000 0.902 25 Q HN 0.171 nan 8.270 nan 0.000 0.425 26 N N -1.121 117.634 118.700 0.092 0.000 2.270 26 N HA -0.122 4.612 4.740 -0.011 0.000 0.181 26 N C 1.467 176.971 175.510 -0.009 0.000 1.016 26 N CA 1.040 54.109 53.050 0.032 0.000 0.870 26 N CB -0.309 38.171 38.487 -0.012 0.000 0.979 26 N HN 0.388 nan 8.380 nan 0.000 0.431 27 Y N 1.577 121.847 120.300 -0.051 0.000 2.114 27 Y HA -0.068 4.476 4.550 -0.011 0.000 0.284 27 Y C 2.394 178.247 175.900 -0.079 0.000 1.143 27 Y CA 0.882 58.878 58.100 -0.174 0.000 1.135 27 Y CB -0.393 37.792 38.460 -0.458 0.000 0.980 27 Y HN -0.051 nan 8.280 nan 0.000 0.499 28 I N -0.070 120.497 120.570 -0.005 0.000 2.163 28 I HA -0.336 3.828 4.170 -0.011 0.000 0.243 28 I C 1.851 178.026 176.117 0.097 0.000 1.085 28 I CA 1.554 62.821 61.300 -0.055 0.000 1.347 28 I CB -0.391 37.530 38.000 -0.132 0.000 1.044 28 I HN 0.215 nan 8.210 nan 0.000 0.408 29 D N 0.908 121.370 120.400 0.104 0.000 2.117 29 D HA -0.152 4.481 4.640 -0.011 0.000 0.197 29 D C 2.265 178.611 176.300 0.076 0.000 0.987 29 D CA 1.590 55.661 54.000 0.119 0.000 0.829 29 D CB -0.253 40.592 40.800 0.074 0.000 0.961 29 D HN 0.368 nan 8.370 nan 0.000 0.460 30 A N 0.639 123.488 122.820 0.048 0.000 1.902 30 A HA -0.137 4.176 4.320 -0.011 0.000 0.217 30 A C 2.141 179.701 177.584 -0.040 0.000 1.181 30 A CA 1.027 53.071 52.037 0.011 0.000 0.623 30 A CB -0.722 18.304 19.000 0.044 0.000 0.818 30 A HN 0.248 nan 8.150 nan 0.000 0.443 31 L N -1.294 119.911 121.223 -0.029 0.000 1.989 31 L HA -0.095 4.238 4.340 -0.011 0.000 0.211 31 L C 1.960 178.650 176.870 -0.301 0.000 1.071 31 L CA 2.128 56.833 54.840 -0.225 0.000 0.749 31 L CB -0.743 41.065 42.059 -0.420 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 F N -0.378 119.656 119.950 0.140 0.000 2.710 32 F HA 0.082 4.603 4.527 -0.010 0.000 0.298 32 F C 2.295 178.129 175.800 0.058 0.000 1.137 32 F CA 0.410 58.478 58.000 0.114 0.000 1.444 32 F CB -0.600 38.461 39.000 0.102 0.000 1.111 32 F HN 0.195 nan 8.300 nan 0.000 0.580 33 E N -0.314 119.959 120.200 0.122 0.000 2.152 33 E HA -0.101 4.242 4.350 -0.011 0.000 0.192 33 E C 1.926 178.492 176.600 -0.057 0.000 0.983 33 E CA 1.469 57.892 56.400 0.039 0.000 0.818 33 E CB -0.141 29.565 29.700 0.011 0.000 0.758 33 E HN 0.249 nan 8.360 nan 0.000 0.467 34 T N 0.145 114.603 114.554 -0.160 0.000 2.896 34 T HA -0.018 4.326 4.350 -0.011 0.000 0.263 34 T C 0.184 174.532 174.700 -0.586 0.000 1.050 34 T CA 0.798 62.635 62.100 -0.437 0.000 1.140 34 T CB 0.041 68.543 68.868 -0.610 0.000 0.877 34 T HN -0.013 nan 8.240 nan 0.000 0.457 35 F N 1.583 121.567 119.950 0.058 0.000 2.531 35 F HA 0.342 4.862 4.527 -0.011 0.000 0.333 35 F C -1.921 173.992 175.800 0.188 0.000 1.292 35 F CA -2.738 55.333 58.000 0.119 0.000 1.184 35 F CB 1.474 40.510 39.000 0.060 0.000 1.426 35 F HN -0.041 nan 8.300 nan 0.000 0.559 36 P HA -0.165 nan 4.420 nan 0.000 0.233 36 P C 1.175 178.578 177.300 0.171 0.000 1.167 36 P CA 0.914 64.135 63.100 0.201 0.000 0.770 36 P CB 0.237 32.006 31.700 0.115 0.000 0.837 37 Q N 0.043 119.963 119.800 0.200 0.000 2.436 37 Q HA -0.044 4.290 4.340 -0.011 0.000 0.209 37 Q C 0.720 176.801 176.000 0.135 0.000 0.965 37 Q CA 0.605 56.499 55.803 0.151 0.000 0.910 37 Q CB -0.749 28.089 28.738 0.167 0.000 0.980 37 Q HN 0.334 nan 8.270 nan 0.000 0.491 38 L N 3.327 124.654 121.223 0.173 0.000 2.375 38 L HA 0.205 4.539 4.340 -0.011 0.000 0.276 38 L C 0.010 176.858 176.870 -0.035 0.000 1.162 38 L CA -0.055 54.847 54.840 0.103 0.000 0.991 38 L CB 0.279 42.451 42.059 0.189 0.000 1.315 38 L HN 0.042 nan 8.230 nan 0.000 0.431 39 E N 3.323 123.504 120.200 -0.031 0.000 2.204 39 E HA 0.368 4.712 4.350 -0.011 0.000 0.276 39 E C -0.075 176.484 176.600 -0.069 0.000 0.974 39 E CA -0.908 55.448 56.400 -0.074 0.000 0.815 39 E CB 2.656 32.342 29.700 -0.025 0.000 1.119 39 E HN 0.391 nan 8.360 nan 0.000 0.393 40 I N 2.359 122.874 120.570 -0.092 0.000 2.742 40 I HA -0.161 4.002 4.170 -0.011 0.000 0.287 40 I C 1.508 177.619 176.117 -0.009 0.000 1.186 40 I CA 0.620 61.893 61.300 -0.045 0.000 1.417 40 I CB 0.075 38.049 38.000 -0.043 0.000 1.377 40 I HN 0.496 nan 8.210 nan 0.000 0.556 41 S N 3.656 119.365 115.700 0.014 0.000 2.524 41 S HA 0.198 4.661 4.470 -0.011 0.000 0.222 41 S C 0.369 174.994 174.600 0.042 0.000 1.040 41 S CA -0.343 57.873 58.200 0.026 0.000 0.915 41 S CB 0.487 63.706 63.200 0.033 0.000 0.831 41 S HN 0.739 nan 8.310 nan 0.000 0.492 42 E N 0.657 120.893 120.200 0.060 0.000 2.304 42 E HA 0.435 4.779 4.350 -0.011 0.000 0.277 42 E C -1.928 174.729 176.600 0.094 0.000 0.898 42 E CA -0.614 55.835 56.400 0.082 0.000 0.764 42 E CB 2.521 32.297 29.700 0.126 0.000 1.216 42 E HN 0.084 nan 8.360 nan 0.000 0.419 43 V N 5.490 125.438 119.914 0.056 0.000 2.320 43 V HA 0.076 4.189 4.120 -0.011 0.000 0.265 43 V C 0.527 176.638 176.094 0.028 0.000 1.048 43 V CA -0.273 62.045 62.300 0.031 0.000 0.865 43 V CB 0.420 32.235 31.823 -0.013 0.000 1.043 43 V HN 0.830 nan 8.190 nan 0.000 0.474 44 W N 4.887 126.102 121.300 -0.142 0.000 2.418 44 W HA 0.314 4.968 4.660 -0.010 0.000 0.292 44 W C 0.818 177.156 176.519 -0.302 0.000 1.213 44 W CA 0.974 58.212 57.345 -0.178 0.000 1.283 44 W CB 0.377 29.732 29.460 -0.175 0.000 1.119 44 W HN 0.573 nan 8.180 nan 0.000 0.542 45 A N 0.700 123.319 122.820 -0.336 0.000 2.547 45 A HA 0.550 4.864 4.320 -0.011 0.000 0.297 45 A C -1.321 175.949 177.584 -0.523 0.000 1.056 45 A CA -0.842 50.783 52.037 -0.686 0.000 0.688 45 A CB 1.298 19.431 19.000 -1.445 0.000 1.282 45 A HN -0.017 nan 8.150 nan 0.000 0.400 46 K N 2.319 122.508 120.400 -0.352 0.000 2.572 46 K HA 0.314 4.627 4.320 -0.011 0.000 0.244 46 K C -1.793 174.830 176.600 0.038 0.000 0.965 46 K CA -0.203 55.980 56.287 -0.174 0.000 0.943 46 K CB 1.226 33.691 32.500 -0.059 0.000 1.154 46 K HN 0.660 nan 8.250 nan 0.000 0.447 47 W N 1.347 122.566 121.300 -0.135 0.000 2.627 47 W HA 0.340 4.994 4.660 -0.011 0.000 0.339 47 W C 0.076 176.651 176.519 0.093 0.000 1.058 47 W CA -0.978 56.318 57.345 -0.082 0.000 1.223 47 W CB 0.986 30.284 29.460 -0.269 0.000 1.389 47 W HN 0.411 nan 8.180 nan 0.000 0.541 48 D N -0.193 120.432 120.400 0.376 0.000 2.217 48 D HA 0.714 5.347 4.640 -0.011 0.000 0.248 48 D C 0.467 176.958 176.300 0.319 0.000 1.008 48 D CA 0.242 54.415 54.000 0.288 0.000 0.914 48 D CB 1.941 42.817 40.800 0.126 0.000 1.182 48 D HN 0.461 nan 8.370 nan 0.000 0.451 49 G N -1.051 107.787 108.800 0.064 0.000 2.428 49 G HA2 0.585 4.538 3.960 -0.011 0.000 0.305 49 G HA3 0.585 4.538 3.960 -0.011 0.000 0.305 49 G C 0.137 174.816 174.900 -0.367 0.000 1.260 49 G CA 0.356 45.262 45.100 -0.324 0.000 0.853 49 G HN 0.904 nan 8.290 nan 0.000 0.480 50 G N -0.115 108.379 108.800 -0.511 0.000 2.509 50 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.259 50 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.259 50 G C -0.000 174.778 174.900 -0.203 0.000 1.169 50 G CA 0.314 45.208 45.100 -0.343 0.000 0.953 50 G HN 1.211 nan 8.290 nan 0.000 0.563 51 N N -0.019 118.599 118.700 -0.137 0.000 2.493 51 N HA 0.504 5.238 4.740 -0.011 0.000 0.275 51 N C 0.627 176.093 175.510 -0.073 0.000 1.186 51 N CA -0.078 52.917 53.050 -0.092 0.000 0.978 51 N CB 1.660 40.108 38.487 -0.065 0.000 1.184 51 N HN 0.504 nan 8.380 nan 0.000 0.487 58 D N -0.790 119.585 120.400 -0.042 0.000 2.349 58 D HA 0.399 5.033 4.640 -0.011 0.000 0.215 58 D C 1.032 177.323 176.300 -0.014 0.000 1.016 58 D CA 0.827 54.812 54.000 -0.024 0.000 0.870 58 D CB 0.354 41.139 40.800 -0.024 0.000 0.917 58 D HN 0.717 nan 8.370 nan 0.000 0.524 59 A N 0.251 123.046 122.820 -0.042 0.000 2.317 59 A HA 0.632 4.946 4.320 -0.011 0.000 0.327 59 A C -0.337 177.339 177.584 0.154 0.000 1.178 59 A CA -0.740 51.302 52.037 0.008 0.000 0.817 59 A CB 1.142 20.056 19.000 -0.144 0.000 1.189 59 A HN -0.048 nan 8.150 nan 0.000 0.489 60 K N 1.681 122.204 120.400 0.205 0.000 2.397 60 K HA 0.534 4.848 4.320 -0.011 0.000 0.253 60 K C -1.550 175.155 176.600 0.175 0.000 0.932 60 K CA -0.543 55.866 56.287 0.203 0.000 0.795 60 K CB 2.034 34.580 32.500 0.077 0.000 1.159 60 K HN 0.596 nan 8.250 nan 0.000 0.424 61 L N 1.088 122.358 121.223 0.078 0.000 2.322 61 L HA 0.533 4.867 4.340 -0.011 0.000 0.281 61 L C -0.806 175.934 176.870 -0.217 0.000 1.014 61 L CA 0.211 54.944 54.840 -0.177 0.000 0.815 61 L CB 1.994 43.687 42.059 -0.610 0.000 1.247 61 L HN 0.523 nan 8.230 nan 0.000 0.421 62 T N 4.801 119.265 114.554 -0.150 0.000 2.786 62 T HA 0.804 5.148 4.350 -0.011 0.000 0.283 62 T C -0.594 174.010 174.700 -0.160 0.000 0.992 62 T CA -0.288 61.731 62.100 -0.135 0.000 0.954 62 T CB 1.355 70.221 68.868 -0.004 0.000 0.934 62 T HN 0.813 nan 8.240 nan 0.000 0.440 63 A N 4.268 126.910 122.820 -0.298 0.000 2.340 63 A HA 0.714 5.028 4.320 -0.011 0.000 0.297 63 A C -0.465 176.998 177.584 -0.203 0.000 1.195 63 A CA -0.882 50.872 52.037 -0.471 0.000 0.769 63 A CB 0.542 18.848 19.000 -1.155 0.000 1.163 63 A HN 0.672 nan 8.150 nan 0.000 0.472 64 N N 1.546 120.312 118.700 0.110 0.000 2.362 64 N HA 0.545 5.278 4.740 -0.011 0.000 0.298 64 N C -0.982 174.708 175.510 0.301 0.000 1.048 64 N CA -0.270 52.886 53.050 0.176 0.000 0.858 64 N CB 1.832 40.381 38.487 0.103 0.000 1.218 64 N HN 0.576 nan 8.380 nan 0.000 0.488 65 I N 1.942 122.648 120.570 0.227 0.000 2.331 65 I HA 0.329 4.493 4.170 -0.011 0.000 0.292 65 I C 0.543 176.689 176.117 0.047 0.000 0.998 65 I CA -0.414 60.949 61.300 0.105 0.000 1.267 65 I CB 0.912 38.965 38.000 0.088 0.000 1.386 65 I HN 0.152 nan 8.210 nan 0.000 0.476 66 R N 3.746 124.255 120.500 0.015 0.000 2.664 66 R HA 0.744 5.078 4.340 -0.011 0.000 0.286 66 R C -0.580 175.732 176.300 0.020 0.000 0.967 66 R CA -0.725 55.376 56.100 0.002 0.000 0.933 66 R CB 2.238 32.529 30.300 -0.016 0.000 1.146 66 R HN 0.707 nan 8.270 nan 0.000 0.468 67 T N -1.659 112.916 114.554 0.034 0.000 2.896 67 T HA 0.874 5.218 4.350 -0.011 0.000 0.297 67 T C -0.103 174.647 174.700 0.084 0.000 1.108 67 T CA -0.750 61.392 62.100 0.070 0.000 1.004 67 T CB 2.461 71.368 68.868 0.065 0.000 1.159 67 T HN 0.802 nan 8.240 nan 0.000 0.499 68 G N -0.039 108.842 108.800 0.133 0.000 2.313 68 G HA2 0.391 4.345 3.960 -0.011 0.000 0.296 68 G HA3 0.391 4.345 3.960 -0.011 0.000 0.296 68 G C -1.410 173.587 174.900 0.162 0.000 1.356 68 G CA -0.983 44.194 45.100 0.129 0.000 0.833 68 G HN 0.970 nan 8.290 nan 0.000 0.552 69 E N 0.251 120.486 120.200 0.057 0.000 2.652 69 E HA 0.109 4.453 4.350 -0.011 0.000 0.255 69 E C 0.502 177.045 176.600 -0.095 0.000 0.952 69 E CA 0.787 57.104 56.400 -0.139 0.000 0.947 69 E CB -0.009 29.483 29.700 -0.346 0.000 0.912 69 E HN 0.683 nan 8.360 nan 0.000 0.489 70 H N 0.896 119.963 119.070 -0.005 0.000 3.636 70 H HA -0.198 4.352 4.556 -0.011 0.000 0.179 70 H C -0.927 174.103 175.328 -0.496 0.000 0.968 70 H CA 1.357 57.253 56.048 -0.253 0.000 1.220 70 H CB -2.027 27.512 29.762 -0.371 0.000 1.023 70 H HN 0.356 nan 8.280 nan 0.000 0.366 71 F N 0.014 120.020 119.950 0.093 0.000 2.520 71 F HA 0.348 4.868 4.527 -0.011 0.000 0.322 71 F C 1.627 177.473 175.800 0.077 0.000 1.103 71 F CA -0.775 57.268 58.000 0.071 0.000 0.926 71 F CB 1.290 40.315 39.000 0.041 0.000 1.154 71 F HN -0.184 nan 8.300 nan 0.000 0.453 72 L N 1.546 122.935 121.223 0.277 0.000 2.056 72 L HA -0.032 4.302 4.340 -0.011 0.000 0.207 72 L C 0.491 177.482 176.870 0.201 0.000 1.078 72 L CA 1.322 56.287 54.840 0.209 0.000 0.749 72 L CB -0.188 41.998 42.059 0.211 0.000 0.901 72 L HN 0.651 nan 8.230 nan 0.000 0.433 73 K N -1.607 118.933 120.400 0.233 0.000 2.685 73 K HA 0.621 4.934 4.320 -0.011 0.000 0.290 73 K C -1.754 174.908 176.600 0.104 0.000 1.018 73 K CA -0.754 55.599 56.287 0.109 0.000 0.860 73 K CB 1.580 34.059 32.500 -0.037 0.000 1.498 73 K HN -0.203 nan 8.250 nan 0.000 0.390 74 A N 1.951 124.770 122.820 -0.003 0.000 2.335 74 A HA 0.569 4.883 4.320 -0.011 0.000 0.304 74 A C -0.969 176.567 177.584 -0.081 0.000 1.118 74 A CA -0.881 51.134 52.037 -0.037 0.000 0.757 74 A CB 1.146 20.108 19.000 -0.064 0.000 1.188 74 A HN 0.690 nan 8.150 nan 0.000 0.460 75 R N 2.812 123.198 120.500 -0.190 0.000 2.294 75 R HA 0.467 4.801 4.340 -0.011 0.000 0.319 75 R C -1.160 174.987 176.300 -0.255 0.000 0.984 75 R CA -0.127 55.733 56.100 -0.399 0.000 0.861 75 R CB 1.206 30.881 30.300 -1.041 0.000 1.104 75 R HN 0.776 nan 8.270 nan 0.000 0.451 76 E N 3.394 123.606 120.200 0.019 0.000 2.182 76 E HA 0.506 4.850 4.350 -0.011 0.000 0.258 76 E C -1.540 175.144 176.600 0.141 0.000 0.879 76 E CA -0.703 55.688 56.400 -0.015 0.000 0.754 76 E CB 1.605 31.361 29.700 0.094 0.000 1.162 76 E HN 0.752 nan 8.360 nan 0.000 0.419 77 A N 4.850 127.680 122.820 0.016 0.000 2.304 77 A HA 0.371 4.685 4.320 -0.011 0.000 0.323 77 A C -1.319 176.305 177.584 0.067 0.000 1.195 77 A CA -0.520 51.597 52.037 0.133 0.000 0.826 77 A CB 0.595 19.791 19.000 0.328 0.000 1.184 77 A HN 0.831 nan 8.150 nan 0.000 0.496 78 H N 2.323 121.419 119.070 0.044 0.000 2.906 78 H HA 0.552 5.102 4.556 -0.011 0.000 0.324 78 H C -1.619 173.772 175.328 0.105 0.000 0.973 78 H CA -0.716 55.417 56.048 0.143 0.000 1.321 78 H CB 0.796 30.717 29.762 0.265 0.000 1.535 78 H HN 0.538 nan 8.280 nan 0.000 0.518 79 I N 5.890 126.640 120.570 0.300 0.000 2.378 79 I HA 0.244 4.408 4.170 -0.011 0.000 0.291 79 I C -0.708 175.527 176.117 0.198 0.000 0.992 79 I CA -0.527 60.898 61.300 0.208 0.000 1.154 79 I CB 1.679 39.857 38.000 0.296 0.000 1.315 79 I HN 0.266 nan 8.210 nan 0.000 0.448 80 V N 5.386 125.365 119.914 0.109 0.000 2.709 80 V HA 0.623 4.736 4.120 -0.011 0.000 0.308 80 V C -0.842 175.315 176.094 0.105 0.000 1.062 80 V CA -0.556 61.796 62.300 0.087 0.000 0.901 80 V CB 2.026 33.828 31.823 -0.036 0.000 1.003 80 V HN 0.868 nan 8.190 nan 0.000 0.425 81 D N 4.030 124.498 120.400 0.113 0.000 2.781 81 D HA 0.543 5.177 4.640 -0.011 0.000 0.295 81 D C -2.370 173.969 176.300 0.066 0.000 1.143 81 D CA -1.773 52.273 54.000 0.077 0.000 1.076 81 D CB 1.017 41.857 40.800 0.067 0.000 1.444 81 D HN 0.181 nan 8.370 nan 0.000 0.567 82 P HA -0.051 nan 4.420 nan 0.000 0.216 82 P C 0.441 177.775 177.300 0.056 0.000 1.150 82 P CA 1.635 64.759 63.100 0.041 0.000 0.843 82 P CB 0.049 31.767 31.700 0.029 0.000 0.787 83 N N -1.800 116.949 118.700 0.082 0.000 2.432 83 N HA 0.030 4.763 4.740 -0.011 0.000 0.174 83 N C 0.252 175.838 175.510 0.126 0.000 1.037 83 N CA 0.120 53.231 53.050 0.102 0.000 0.892 83 N CB 0.182 38.744 38.487 0.125 0.000 1.049 83 N HN 0.144 nan 8.380 nan 0.000 0.442 84 S N -0.329 115.463 115.700 0.153 0.000 2.621 84 S HA 0.454 4.918 4.470 -0.011 0.000 0.302 84 S C -1.266 173.424 174.600 0.150 0.000 1.093 84 S CA -0.823 57.476 58.200 0.165 0.000 1.017 84 S CB 2.681 66.038 63.200 0.262 0.000 1.077 84 S HN -0.024 nan 8.310 nan 0.000 0.517 85 D N 0.838 121.331 120.400 0.156 0.000 2.470 85 D HA 0.382 5.016 4.640 -0.011 0.000 0.233 85 D C -1.363 175.171 176.300 0.390 0.000 1.372 85 D CA -0.251 53.922 54.000 0.287 0.000 0.994 85 D CB 0.775 41.723 40.800 0.246 0.000 1.377 85 D HN 0.653 nan 8.370 nan 0.000 0.586 86 I N 3.341 124.096 120.570 0.309 0.000 2.406 86 I HA 0.314 4.478 4.170 -0.011 0.000 0.290 86 I C -1.089 175.127 176.117 0.166 0.000 0.999 86 I CA -1.120 60.245 61.300 0.109 0.000 1.124 86 I CB 1.917 39.890 38.000 -0.045 0.000 1.289 86 I HN 0.292 nan 8.210 nan 0.000 0.441 87 Y N 7.054 127.172 120.300 -0.305 0.000 2.338 87 Y HA 0.405 4.948 4.550 -0.011 0.000 0.328 87 Y C -0.672 175.031 175.900 -0.329 0.000 0.965 87 Y CA -0.675 57.203 58.100 -0.370 0.000 1.208 87 Y CB 1.041 39.099 38.460 -0.669 0.000 1.132 87 Y HN 0.503 nan 8.280 nan 0.000 0.469 88 N N 4.875 123.280 118.700 -0.491 0.000 2.524 88 N HA 0.359 5.092 4.740 -0.011 0.000 0.261 88 N C -1.723 173.498 175.510 -0.482 0.000 0.998 88 N CA -0.027 52.807 53.050 -0.360 0.000 0.915 88 N CB 1.399 39.793 38.487 -0.154 0.000 1.187 88 N HN 0.675 nan 8.380 nan 0.000 0.507 89 T N 3.992 118.261 114.554 -0.476 0.000 2.916 89 T HA 0.553 4.896 4.350 -0.011 0.000 0.298 89 T C -0.155 174.360 174.700 -0.309 0.000 1.031 89 T CA -0.399 61.452 62.100 -0.415 0.000 0.993 89 T CB 1.227 69.816 68.868 -0.464 0.000 1.045 89 T HN 0.316 nan 8.240 nan 0.000 0.454 90 I N 3.183 123.589 120.570 -0.273 0.000 2.466 90 I HA 0.370 4.534 4.170 -0.011 0.000 0.289 90 I C -1.178 174.796 176.117 -0.238 0.000 1.026 90 I CA -1.043 60.073 61.300 -0.308 0.000 1.078 90 I CB 1.912 39.699 38.000 -0.356 0.000 1.249 90 I HN 0.294 nan 8.210 nan 0.000 0.429 91 L N 7.014 128.090 121.223 -0.245 0.000 2.265 91 L HA 0.283 4.616 4.340 -0.011 0.000 0.288 91 L C -0.809 176.009 176.870 -0.087 0.000 1.058 91 L CA 0.018 54.784 54.840 -0.124 0.000 0.809 91 L CB -0.080 41.899 42.059 -0.133 0.000 1.179 91 L HN 0.319 nan 8.230 nan 0.000 0.429 92 Y N 5.416 125.729 120.300 0.021 0.000 2.434 92 Y HA 0.363 4.906 4.550 -0.010 0.000 0.341 92 Y C -1.862 174.144 175.900 0.176 0.000 0.965 92 Y CA -2.317 55.714 58.100 -0.116 0.000 1.205 92 Y CB 0.698 38.985 38.460 -0.288 0.000 1.121 92 Y HN 0.474 nan 8.280 nan 0.000 0.507 93 P HA 0.076 nan 4.420 nan 0.000 0.274 93 P C -0.527 176.837 177.300 0.105 0.000 1.237 93 P CA -0.533 62.575 63.100 0.012 0.000 0.793 93 P CB 1.214 32.841 31.700 -0.122 0.000 0.977 94 K N 0.257 120.636 120.400 -0.036 0.000 2.336 94 K HA 0.158 4.472 4.320 -0.011 0.000 0.262 94 K C 0.955 177.558 176.600 0.005 0.000 0.992 94 K CA 0.319 56.620 56.287 0.023 0.000 0.927 94 K CB 0.051 32.544 32.500 -0.013 0.000 0.956 94 K HN 0.555 nan 8.250 nan 0.000 0.495 95 T N -2.370 112.181 114.554 -0.004 0.000 2.897 95 T HA 0.513 4.857 4.350 -0.011 0.000 0.278 95 T C 1.002 175.653 174.700 -0.082 0.000 0.981 95 T CA -0.106 61.955 62.100 -0.065 0.000 0.973 95 T CB 1.530 70.326 68.868 -0.120 0.000 1.092 95 T HN 0.775 nan 8.240 nan 0.000 0.543 96 G N -0.616 108.123 108.800 -0.101 0.000 2.176 96 G HA2 -0.001 3.952 3.960 -0.011 0.000 0.232 96 G HA3 -0.001 3.952 3.960 -0.011 0.000 0.232 96 G C 0.570 175.419 174.900 -0.085 0.000 0.986 96 G CA 0.090 45.138 45.100 -0.086 0.000 0.643 96 G HN 1.499 nan 8.290 nan 0.000 0.522 97 A N -0.209 122.555 122.820 -0.094 0.000 2.508 97 A HA 0.571 4.884 4.320 -0.011 0.000 0.250 97 A C 1.014 178.558 177.584 -0.066 0.000 1.208 97 A CA 1.599 53.583 52.037 -0.087 0.000 0.960 97 A CB 0.223 19.155 19.000 -0.113 0.000 1.099 97 A HN 1.299 nan 8.150 nan 0.000 0.542 98 D N -0.727 119.626 120.400 -0.078 0.000 2.837 98 D HA -0.148 4.486 4.640 -0.011 0.000 0.230 98 D C -0.341 175.954 176.300 -0.010 0.000 1.152 98 D CA 0.696 54.671 54.000 -0.042 0.000 0.736 98 D CB -1.813 38.986 40.800 -0.001 0.000 1.084 98 D HN 0.477 nan 8.370 nan 0.000 0.429 99 L N 0.080 121.242 121.223 -0.103 0.000 2.418 99 L HA 0.495 4.828 4.340 -0.011 0.000 0.265 99 L C -1.452 175.266 176.870 -0.253 0.000 1.143 99 L CA -1.613 53.160 54.840 -0.112 0.000 0.809 99 L CB 0.695 42.697 42.059 -0.096 0.000 1.124 99 L HN -0.017 nan 8.230 nan 0.000 0.456 100 P HA 0.135 nan 4.420 nan 0.000 0.279 100 P C -0.765 176.501 177.300 -0.057 0.000 1.252 100 P CA -0.656 62.251 63.100 -0.322 0.000 0.811 100 P CB 0.928 32.380 31.700 -0.415 0.000 1.035 101 C N 1.291 120.434 119.300 -0.261 0.000 2.705 101 C HA 0.271 4.724 4.460 -0.011 0.000 0.382 101 C C 0.601 175.423 174.990 -0.280 0.000 1.322 101 C CA 0.109 58.937 59.018 -0.317 0.000 2.290 101 C CB -1.186 26.085 27.740 -0.781 0.000 2.650 101 C HN 0.504 nan 8.230 nan 0.000 0.695 102 F N 1.144 120.742 119.950 -0.587 0.000 2.402 102 F HA 0.624 5.145 4.527 -0.011 0.000 0.355 102 F C 0.360 175.902 175.800 -0.431 0.000 1.123 102 F CA -0.310 57.285 58.000 -0.676 0.000 1.021 102 F CB 0.497 38.843 39.000 -1.090 0.000 1.160 102 F HN 0.662 nan 8.300 nan 0.000 0.451 109 F N 1.172 121.211 119.950 0.149 0.000 2.678 109 F HA 0.165 4.685 4.527 -0.011 0.000 0.291 109 F C 0.956 176.826 175.800 0.116 0.000 1.123 109 F CA 0.426 58.505 58.000 0.132 0.000 1.395 109 F CB 1.311 40.382 39.000 0.119 0.000 1.121 109 F HN 0.595 nan 8.300 nan 0.000 0.592 110 S N -1.953 113.898 115.700 0.251 0.000 2.636 110 S HA 0.168 4.631 4.470 -0.011 0.000 0.268 110 S C -0.384 174.280 174.600 0.107 0.000 1.159 110 S CA -0.897 57.402 58.200 0.164 0.000 0.815 110 S CB 0.993 64.287 63.200 0.156 0.000 1.130 110 S HN -0.029 nan 8.310 nan 0.000 0.471 111 D N 0.482 120.927 120.400 0.075 0.000 2.392 111 D HA 0.057 4.691 4.640 -0.011 0.000 0.228 111 D C 0.905 177.235 176.300 0.050 0.000 1.003 111 D CA 0.673 54.700 54.000 0.045 0.000 0.917 111 D CB 0.105 40.924 40.800 0.033 0.000 0.890 111 D HN 0.355 nan 8.370 nan 0.000 0.532 112 K N 0.170 120.614 120.400 0.074 0.000 2.399 112 K HA 0.085 4.399 4.320 -0.011 0.000 0.196 112 K C 0.864 177.527 176.600 0.104 0.000 1.117 112 K CA 0.035 56.368 56.287 0.076 0.000 0.965 112 K CB 1.455 33.997 32.500 0.070 0.000 0.983 112 K HN 0.004 nan 8.250 nan 0.000 0.531 113 K N 1.569 122.054 120.400 0.141 0.000 2.413 113 K HA 0.350 4.664 4.320 -0.011 0.000 0.257 113 K C -1.400 175.336 176.600 0.226 0.000 0.946 113 K CA -0.329 56.077 56.287 0.197 0.000 0.823 113 K CB 1.715 34.353 32.500 0.231 0.000 1.109 113 K HN -0.281 nan 8.250 nan 0.000 0.427 114 V N 5.817 125.866 119.914 0.224 0.000 2.789 114 V HA 0.519 4.632 4.120 -0.011 0.000 0.311 114 V C -0.590 175.648 176.094 0.240 0.000 1.073 114 V CA -0.844 61.589 62.300 0.222 0.000 0.921 114 V CB 1.965 33.897 31.823 0.181 0.000 1.009 114 V HN 0.717 nan 8.190 nan 0.000 0.426 115 I N 4.953 125.634 120.570 0.184 0.000 2.436 115 I HA 0.517 4.681 4.170 -0.011 0.000 0.289 115 I C -0.801 175.273 176.117 -0.071 0.000 1.010 115 I CA -0.402 60.913 61.300 0.026 0.000 1.098 115 I CB 1.983 40.046 38.000 0.104 0.000 1.266 115 I HN 0.396 nan 8.210 nan 0.000 0.434 116 I N 6.775 127.242 120.570 -0.171 0.000 2.339 116 I HA 0.416 4.580 4.170 -0.011 0.000 0.290 116 I C -0.647 175.282 176.117 -0.313 0.000 0.994 116 I CA -0.710 60.468 61.300 -0.204 0.000 1.191 116 I CB 1.709 39.688 38.000 -0.035 0.000 1.343 116 I HN 0.204 nan 8.210 nan 0.000 0.458 117 V N 7.480 127.229 119.914 -0.275 0.000 2.588 117 V HA 0.566 4.680 4.120 -0.011 0.000 0.304 117 V C -0.679 175.320 176.094 -0.159 0.000 1.042 117 V CA -0.662 61.458 62.300 -0.299 0.000 0.877 117 V CB 1.497 33.177 31.823 -0.239 0.000 0.996 117 V HN 0.584 nan 8.190 nan 0.000 0.425 118 F N 1.386 121.235 119.950 -0.167 0.000 2.631 118 F HA 0.980 5.502 4.527 -0.009 0.000 0.308 118 F C -1.075 174.588 175.800 -0.227 0.000 1.097 118 F CA -0.823 57.009 58.000 -0.280 0.000 0.952 118 F CB 2.046 40.904 39.000 -0.237 0.000 1.307 118 F HN 0.453 nan 8.300 nan 0.000 0.450 119 D N 0.500 120.805 120.400 -0.159 0.000 2.694 119 D HA 0.390 5.024 4.640 -0.011 0.000 0.260 119 D C -1.891 174.297 176.300 -0.186 0.000 1.250 119 D CA -0.623 53.366 54.000 -0.018 0.000 0.763 119 D CB 1.752 42.645 40.800 0.154 0.000 1.311 119 D HN 0.369 nan 8.370 nan 0.000 0.420 120 F N 1.438 121.581 119.950 0.322 0.000 2.444 120 F HA 0.343 4.864 4.527 -0.011 0.000 0.360 120 F C 0.768 176.537 175.800 -0.052 0.000 1.106 120 F CA -0.081 57.998 58.000 0.132 0.000 1.170 120 F CB 0.885 40.046 39.000 0.267 0.000 1.113 120 F HN -0.023 nan 8.300 nan 0.000 0.521 121 Q N 3.217 122.937 119.800 -0.134 0.000 2.425 121 Q HA 0.150 4.484 4.340 -0.011 0.000 0.254 121 Q C -0.529 175.233 176.000 -0.396 0.000 1.032 121 Q CA -0.503 55.095 55.803 -0.341 0.000 0.798 121 Q CB 1.381 29.772 28.738 -0.578 0.000 1.210 121 Q HN 0.556 nan 8.270 nan 0.000 0.491 122 H N 4.578 123.515 119.070 -0.222 0.000 2.610 122 H HA 0.105 4.654 4.556 -0.011 0.000 0.336 122 H C -1.688 173.621 175.328 -0.033 0.000 1.087 122 H CA -1.751 54.208 56.048 -0.148 0.000 1.405 122 H CB 1.493 31.268 29.762 0.021 0.000 1.460 122 H HN 0.404 nan 8.280 nan 0.000 0.538 123 P HA -0.047 nan 4.420 nan 0.000 0.223 123 P C 0.120 177.594 177.300 0.290 0.000 1.151 123 P CA 0.763 63.875 63.100 0.021 0.000 0.787 123 P CB 0.418 32.021 31.700 -0.162 0.000 0.788 124 R N 1.516 122.252 120.500 0.394 0.000 2.347 124 R HA 0.144 4.477 4.340 -0.011 0.000 0.304 124 R C 0.620 176.990 176.300 0.116 0.000 1.072 124 R CA -0.270 55.991 56.100 0.269 0.000 0.980 124 R CB 0.334 30.752 30.300 0.197 0.000 0.986 124 R HN 0.191 nan 8.270 nan 0.000 0.448 125 E N 3.700 123.950 120.200 0.083 0.000 2.558 125 E HA -0.145 4.199 4.350 -0.011 0.000 0.255 125 E C -0.068 176.489 176.600 -0.072 0.000 0.968 125 E CA 0.511 56.867 56.400 -0.073 0.000 0.939 125 E CB 0.390 30.144 29.700 0.091 0.000 0.921 125 E HN 0.369 nan 8.360 nan 0.000 0.477 126 K N 1.636 121.935 120.400 -0.167 0.000 3.048 126 K HA -0.290 4.023 4.320 -0.011 0.000 0.274 126 K C -0.491 176.117 176.600 0.015 0.000 1.098 126 K CA 0.897 57.153 56.287 -0.053 0.000 0.807 126 K CB -2.453 30.052 32.500 0.008 0.000 1.217 126 K HN 0.511 nan 8.250 nan 0.000 0.477 127 Y N 1.151 121.380 120.300 -0.119 0.000 2.336 127 Y HA 0.396 4.940 4.550 -0.010 0.000 0.335 127 Y C 0.118 175.971 175.900 -0.078 0.000 1.046 127 Y CA -1.758 56.273 58.100 -0.115 0.000 1.198 127 Y CB 0.679 39.013 38.460 -0.209 0.000 1.182 127 Y HN 0.130 nan 8.280 nan 0.000 0.502 128 L N 9.002 129.811 121.223 -0.690 0.000 2.295 128 L HA 0.329 4.663 4.340 -0.011 0.000 0.288 128 L C -1.305 175.077 176.870 -0.814 0.000 1.079 128 L CA -0.074 54.446 54.840 -0.533 0.000 0.830 128 L CB -0.586 41.310 42.059 -0.272 0.000 1.200 128 L HN 0.616 nan 8.230 nan 0.000 0.438 129 F N 4.969 124.564 119.950 -0.592 0.000 2.399 129 F HA 0.768 5.288 4.527 -0.011 0.000 0.328 129 F C 0.098 175.820 175.800 -0.131 0.000 1.084 129 F CA 0.213 58.000 58.000 -0.356 0.000 1.053 129 F CB 1.513 40.482 39.000 -0.052 0.000 1.209 129 F HN 0.652 nan 8.300 nan 0.000 0.502 130 S N 2.856 117.939 115.700 -1.027 0.000 2.567 130 S HA 0.719 5.182 4.470 -0.011 0.000 0.270 130 S C -2.055 172.031 174.600 -0.855 0.000 1.152 130 S CA -0.972 56.837 58.200 -0.651 0.000 0.835 130 S CB 1.356 64.381 63.200 -0.293 0.000 1.115 130 S HN 0.565 nan 8.310 nan 0.000 0.459 131 V N 2.075 121.720 119.914 -0.448 0.000 2.376 131 V HA 0.433 4.547 4.120 -0.011 0.000 0.287 131 V C -0.588 175.391 176.094 -0.192 0.000 1.015 131 V CA -0.521 61.571 62.300 -0.347 0.000 0.834 131 V CB 1.247 32.893 31.823 -0.295 0.000 1.001 131 V HN 1.013 nan 8.190 nan 0.000 0.428 132 D N 3.656 123.957 120.400 -0.164 0.000 2.458 132 D HA 0.432 5.066 4.640 -0.011 0.000 0.243 132 D C 1.159 177.418 176.300 -0.069 0.000 1.146 132 D CA 1.999 55.940 54.000 -0.098 0.000 0.877 132 D CB 1.228 41.976 40.800 -0.086 0.000 1.176 132 D HN 0.920 nan 8.370 nan 0.000 0.461 133 G N 2.376 111.154 108.800 -0.037 0.000 2.218 133 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.216 133 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.216 133 G C -0.102 174.798 174.900 0.000 0.000 0.994 133 G CA 0.011 45.102 45.100 -0.015 0.000 0.637 133 G HN 0.478 nan 8.290 nan 0.000 0.505 134 L N 2.219 123.431 121.223 -0.019 0.000 2.375 134 L HA 0.651 4.985 4.340 -0.011 0.000 0.268 134 L C -1.679 175.257 176.870 0.110 0.000 1.058 134 L CA -2.270 52.570 54.840 -0.001 0.000 0.803 134 L CB 0.542 42.480 42.059 -0.203 0.000 1.212 134 L HN -0.094 nan 8.230 nan 0.000 0.451 135 P HA 0.129 nan 4.420 nan 0.000 0.267 135 P C -1.042 176.414 177.300 0.259 0.000 1.200 135 P CA -0.137 63.129 63.100 0.277 0.000 0.772 135 P CB 0.459 32.418 31.700 0.431 0.000 0.855 136 E N 0.730 121.036 120.200 0.177 0.000 2.244 136 E HA 0.479 4.822 4.350 -0.011 0.000 0.266 136 E C -0.976 175.696 176.600 0.121 0.000 0.914 136 E CA -0.596 55.890 56.400 0.145 0.000 0.794 136 E CB 1.498 31.253 29.700 0.091 0.000 1.210 136 E HN 0.337 nan 8.360 nan 0.000 0.414 137 D N 1.519 121.989 120.400 0.116 0.000 2.478 137 D HA 0.072 4.705 4.640 -0.011 0.000 0.240 137 D C -0.983 175.385 176.300 0.113 0.000 1.364 137 D CA -0.496 53.567 54.000 0.104 0.000 0.987 137 D CB 0.955 41.814 40.800 0.099 0.000 1.328 137 D HN 0.436 nan 8.370 nan 0.000 0.584 138 D N 1.335 121.780 120.400 0.076 0.000 2.319 138 D HA 0.192 4.826 4.640 -0.011 0.000 0.230 138 D C 0.947 177.268 176.300 0.035 0.000 1.094 138 D CA -0.419 53.616 54.000 0.057 0.000 0.856 138 D CB 0.062 40.881 40.800 0.032 0.000 0.915 138 D HN 0.306 nan 8.370 nan 0.000 0.517 139 G N -0.055 108.769 108.800 0.040 0.000 2.444 139 G HA2 0.369 4.322 3.960 -0.011 0.000 0.268 139 G HA3 0.369 4.322 3.960 -0.011 0.000 0.268 139 G C -0.341 174.453 174.900 -0.176 0.000 1.203 139 G CA -0.738 44.296 45.100 -0.110 0.000 0.835 139 G HN -0.085 nan 8.290 nan 0.000 0.543 140 K N 0.471 120.696 120.400 -0.292 0.000 2.201 140 K HA 0.484 4.798 4.320 -0.011 0.000 0.278 140 K C -0.965 175.365 176.600 -0.450 0.000 1.027 140 K CA -0.107 56.050 56.287 -0.218 0.000 0.909 140 K CB 0.811 33.232 32.500 -0.131 0.000 1.062 140 K HN 0.503 nan 8.250 nan 0.000 0.465 141 Y N 0.504 120.765 120.300 -0.065 0.000 2.650 141 Y HA 0.468 5.014 4.550 -0.007 0.000 0.331 141 Y C 0.746 176.573 175.900 -0.120 0.000 1.082 141 Y CA -1.023 57.030 58.100 -0.078 0.000 1.171 141 Y CB 1.059 39.469 38.460 -0.083 0.000 1.326 141 Y HN 0.272 nan 8.280 nan 0.000 0.513 142 R N 0.488 120.967 120.500 -0.034 0.000 2.694 142 R HA 0.108 4.442 4.340 -0.011 0.000 0.268 142 R C -0.513 175.581 176.300 -0.344 0.000 1.061 142 R CA 0.420 56.250 56.100 -0.450 0.000 1.133 142 R CB 0.005 29.730 30.300 -0.958 0.000 1.020 142 R HN 0.851 nan 8.270 nan 0.000 0.475 143 F N -2.085 117.763 119.950 -0.170 0.000 2.546 143 F HA -0.337 4.185 4.527 -0.007 0.000 0.676 143 F C 0.372 175.864 175.800 -0.514 0.000 0.489 143 F CA 1.023 58.751 58.000 -0.453 0.000 0.816 143 F CB -1.674 36.837 39.000 -0.815 0.000 1.671 143 F HN 0.397 nan 8.300 nan 0.000 0.264 144 F N 0.696 120.726 119.950 0.135 0.000 2.450 144 F HA 0.566 5.086 4.527 -0.012 0.000 0.328 144 F C 0.614 176.519 175.800 0.175 0.000 1.068 144 F CA -0.802 57.279 58.000 0.135 0.000 1.007 144 F CB 0.809 39.938 39.000 0.214 0.000 1.251 144 F HN -0.009 nan 8.300 nan 0.000 0.492 148 N N 1.309 120.067 118.700 0.097 0.000 2.621 148 N HA 0.338 5.071 4.740 -0.011 0.000 0.237 148 N C 0.694 176.058 175.510 -0.244 0.000 0.997 148 N CA -0.494 52.471 53.050 -0.142 0.000 0.918 148 N CB -0.225 38.261 38.487 -0.003 0.000 1.122 148 N HN 0.308 nan 8.380 nan 0.000 0.510 149 H N 0.528 119.539 119.070 -0.099 0.000 3.395 149 H HA -0.233 4.316 4.556 -0.011 0.000 0.222 149 H C -0.848 174.267 175.328 -0.354 0.000 1.099 149 H CA 1.006 56.931 56.048 -0.205 0.000 1.182 149 H CB -1.813 27.791 29.762 -0.263 0.000 1.188 149 H HN 0.371 nan 8.280 nan 0.000 0.317 150 F N 0.634 120.660 119.950 0.127 0.000 2.540 150 F HA 0.417 4.939 4.527 -0.008 0.000 0.317 150 F C 0.723 176.609 175.800 0.144 0.000 1.104 150 F CA -0.211 57.869 58.000 0.133 0.000 0.913 150 F CB 1.791 40.868 39.000 0.130 0.000 1.170 150 F HN 0.061 nan 8.300 nan 0.000 0.450 151 S N 1.773 117.697 115.700 0.373 0.000 2.713 151 S HA 0.396 4.860 4.470 -0.011 0.000 0.277 151 S C 0.914 175.670 174.600 0.259 0.000 1.168 151 S CA -0.695 57.708 58.200 0.338 0.000 0.994 151 S CB 1.333 64.860 63.200 0.546 0.000 1.054 151 S HN 0.710 nan 8.310 nan 0.000 0.555 152 K N 0.472 120.975 120.400 0.171 0.000 2.281 152 K HA -0.070 4.243 4.320 -0.011 0.000 0.203 152 K C 0.714 177.420 176.600 0.176 0.000 1.046 152 K CA 1.605 57.965 56.287 0.122 0.000 0.938 152 K CB -0.523 31.998 32.500 0.036 0.000 0.737 152 K HN 0.646 nan 8.250 nan 0.000 0.458 153 N N 0.734 119.595 118.700 0.268 0.000 2.276 153 N HA 0.113 4.847 4.740 -0.011 0.000 0.212 153 N C -0.003 175.770 175.510 0.438 0.000 1.127 153 N CA -0.183 53.086 53.050 0.365 0.000 0.834 153 N CB 0.318 39.051 38.487 0.409 0.000 1.014 153 N HN 0.121 nan 8.380 nan 0.000 0.491 154 I N 1.240 121.989 120.570 0.299 0.000 2.906 154 I HA -0.155 4.009 4.170 -0.011 0.000 0.302 154 I C -0.714 175.407 176.117 0.006 0.000 1.220 154 I CA 0.537 61.938 61.300 0.167 0.000 1.441 154 I CB 0.226 38.283 38.000 0.096 0.000 1.336 154 I HN 0.050 nan 8.210 nan 0.000 0.565 155 F N 7.981 127.706 119.950 -0.374 0.000 2.382 155 F HA 0.496 5.019 4.527 -0.008 0.000 0.361 155 F C -0.939 174.380 175.800 -0.802 0.000 1.109 155 F CA -0.468 57.128 58.000 -0.673 0.000 1.031 155 F CB 1.001 39.218 39.000 -1.306 0.000 1.234 155 F HN 0.070 nan 8.300 nan 0.000 0.445 156 V N 6.501 125.782 119.914 -1.055 0.000 2.531 156 V HA 0.693 4.807 4.120 -0.011 0.000 0.301 156 V C -0.505 174.987 176.094 -1.004 0.000 1.034 156 V CA -0.772 60.944 62.300 -0.973 0.000 0.865 156 V CB 1.751 32.870 31.823 -1.173 0.000 0.995 156 V HN 0.557 nan 8.190 nan 0.000 0.424 157 R N 2.619 122.573 120.500 -0.910 0.000 2.740 157 R HA 0.595 4.929 4.340 -0.011 0.000 0.273 157 R C -1.891 174.026 176.300 -0.639 0.000 0.998 157 R CA -0.785 54.873 56.100 -0.737 0.000 0.900 157 R CB 2.394 32.178 30.300 -0.860 0.000 1.223 157 R HN 0.665 nan 8.270 nan 0.000 0.466 158 Y N 0.167 120.461 120.300 -0.010 0.000 2.376 158 Y HA 0.568 5.114 4.550 -0.008 0.000 0.340 158 Y C 0.596 176.579 175.900 0.139 0.000 0.965 158 Y CA -0.522 57.623 58.100 0.076 0.000 1.078 158 Y CB 1.717 40.217 38.460 0.067 0.000 1.193 158 Y HN 0.793 nan 8.280 nan 0.000 0.452 159 C N -0.044 119.427 119.300 0.285 0.000 3.266 159 C HA 0.664 5.117 4.460 -0.011 0.000 0.369 159 C C -1.482 173.612 174.990 0.174 0.000 1.580 159 C CA -1.355 57.805 59.018 0.236 0.000 1.165 159 C CB 1.370 29.279 27.740 0.282 0.000 1.835 159 C HN 0.620 nan 8.230 nan 0.000 0.433 160 K N 0.854 121.328 120.400 0.124 0.000 2.087 160 K HA 0.452 4.766 4.320 -0.011 0.000 0.255 160 K C -1.973 174.650 176.600 0.038 0.000 0.988 160 K CA -2.345 53.988 56.287 0.077 0.000 0.915 160 K CB 0.883 33.416 32.500 0.055 0.000 1.043 160 K HN 0.404 nan 8.250 nan 0.000 0.457 161 P HA -0.177 nan 4.420 nan 0.000 0.218 161 P C 0.101 177.341 177.300 -0.101 0.000 1.148 161 P CA 1.404 64.445 63.100 -0.099 0.000 0.822 161 P CB 0.103 31.740 31.700 -0.104 0.000 0.784 162 D N -1.105 119.265 120.400 -0.049 0.000 2.363 162 D HA -0.100 4.533 4.640 -0.011 0.000 0.226 162 D C 1.134 177.420 176.300 -0.022 0.000 1.020 162 D CA 0.566 54.543 54.000 -0.039 0.000 0.892 162 D CB -0.586 40.201 40.800 -0.022 0.000 0.900 162 D HN 0.236 nan 8.370 nan 0.000 0.531 163 E N -0.061 120.137 120.200 -0.004 0.000 2.498 163 E HA 0.019 4.362 4.350 -0.011 0.000 0.203 163 E C 2.014 178.627 176.600 0.021 0.000 1.013 163 E CA 0.034 56.436 56.400 0.003 0.000 0.927 163 E CB 0.746 30.464 29.700 0.029 0.000 1.012 163 E HN 0.340 nan 8.360 nan 0.000 0.482 164 V N -0.624 119.322 119.914 0.052 0.000 2.490 164 V HA -0.219 3.894 4.120 -0.011 0.000 0.250 164 V C 1.308 177.581 176.094 0.300 0.000 1.061 164 V CA 1.750 64.165 62.300 0.192 0.000 1.064 164 V CB -0.197 31.663 31.823 0.062 0.000 0.670 164 V HN 0.057 nan 8.190 nan 0.000 0.461 165 D N 0.670 121.163 120.400 0.155 0.000 2.363 165 D HA -0.098 4.535 4.640 -0.011 0.000 0.226 165 D C 2.282 178.582 176.300 0.001 0.000 1.020 165 D CA 1.267 55.334 54.000 0.111 0.000 0.892 165 D CB -0.055 40.766 40.800 0.034 0.000 0.900 165 D HN 0.899 nan 8.370 nan 0.000 0.531 166 Q N -0.233 119.502 119.800 -0.108 0.000 2.291 166 Q HA -0.186 4.147 4.340 -0.011 0.000 0.206 166 Q C 0.650 176.466 176.000 -0.307 0.000 0.976 166 Q CA 1.216 56.855 55.803 -0.274 0.000 0.875 166 Q CB -0.213 28.275 28.738 -0.417 0.000 0.927 166 Q HN 0.304 nan 8.270 nan 0.000 0.450 167 Y N -0.422 120.023 120.300 0.242 0.000 2.485 167 Y HA 0.168 4.711 4.550 -0.011 0.000 0.260 167 Y C 1.345 177.336 175.900 0.152 0.000 1.173 167 Y CA -0.565 57.701 58.100 0.277 0.000 1.252 167 Y CB 0.269 39.011 38.460 0.471 0.000 1.123 167 Y HN 0.117 nan 8.280 nan 0.000 0.524 168 L N 0.494 121.761 121.223 0.073 0.000 2.046 168 L HA -0.170 4.164 4.340 -0.011 0.000 0.208 168 L C 1.681 178.514 176.870 -0.062 0.000 1.077 168 L CA 1.935 56.645 54.840 -0.217 0.000 0.747 168 L CB -0.412 41.458 42.059 -0.316 0.000 0.896 168 L HN 0.120 nan 8.230 nan 0.000 0.432 169 D N -1.366 119.036 120.400 0.004 0.000 2.144 169 D HA -0.142 4.491 4.640 -0.011 0.000 0.200 169 D C 1.979 178.317 176.300 0.063 0.000 0.978 169 D CA 1.731 55.743 54.000 0.020 0.000 0.833 169 D CB -0.109 40.710 40.800 0.032 0.000 0.961 169 D HN 0.369 nan 8.370 nan 0.000 0.470 170 T N 0.933 115.559 114.554 0.120 0.000 2.708 170 T HA -0.166 4.177 4.350 -0.011 0.000 0.266 170 T C 1.712 176.493 174.700 0.135 0.000 1.037 170 T CA 0.640 62.832 62.100 0.153 0.000 1.146 170 T CB -0.521 68.397 68.868 0.084 0.000 0.865 170 T HN 0.083 nan 8.240 nan 0.000 0.435 171 F N 2.208 122.032 119.950 -0.210 0.000 2.091 171 F HA -0.149 4.372 4.527 -0.011 0.000 0.299 171 F C 2.137 177.760 175.800 -0.296 0.000 1.103 171 F CA 1.417 59.056 58.000 -0.602 0.000 1.228 171 F CB -0.254 38.344 39.000 -0.670 0.000 0.984 171 F HN 0.022 nan 8.300 nan 0.000 0.477 172 K N -0.397 119.901 120.400 -0.169 0.000 2.148 172 K HA -0.160 4.153 4.320 -0.011 0.000 0.204 172 K C 1.927 178.441 176.600 -0.144 0.000 1.050 172 K CA 1.303 57.460 56.287 -0.215 0.000 0.942 172 K CB -0.448 31.984 32.500 -0.112 0.000 0.724 172 K HN 0.287 nan 8.250 nan 0.000 0.446 173 L N 0.065 121.281 121.223 -0.012 0.000 2.056 173 L HA -0.143 4.191 4.340 -0.011 0.000 0.207 173 L C 1.804 178.717 176.870 0.072 0.000 1.078 173 L CA 1.705 56.572 54.840 0.045 0.000 0.749 173 L CB -0.539 41.588 42.059 0.114 0.000 0.901 173 L HN 0.089 nan 8.230 nan 0.000 0.433 174 Y N -0.217 120.028 120.300 -0.092 0.000 2.165 174 Y HA -0.237 4.307 4.550 -0.011 0.000 0.286 174 Y C 2.452 178.192 175.900 -0.268 0.000 1.155 174 Y CA 1.775 59.840 58.100 -0.059 0.000 1.164 174 Y CB -0.732 37.645 38.460 -0.137 0.000 0.978 174 Y HN 0.148 nan 8.280 nan 0.000 0.513 175 L N -1.257 119.739 121.223 -0.378 0.000 2.046 175 L HA -0.243 4.090 4.340 -0.011 0.000 0.208 175 L C 2.302 179.074 176.870 -0.164 0.000 1.077 175 L CA 1.764 56.360 54.840 -0.406 0.000 0.747 175 L CB -0.942 40.795 42.059 -0.538 0.000 0.896 175 L HN 0.184 nan 8.230 nan 0.000 0.432 176 T N -0.717 113.756 114.554 -0.135 0.000 2.746 176 T HA -0.137 4.206 4.350 -0.011 0.000 0.267 176 T C 1.961 176.648 174.700 -0.022 0.000 1.039 176 T CA 0.999 63.041 62.100 -0.096 0.000 1.142 176 T CB -0.014 68.808 68.868 -0.075 0.000 0.866 176 T HN 0.147 nan 8.240 nan 0.000 0.444 177 K N 0.252 120.674 120.400 0.037 0.000 2.155 177 K HA 0.017 4.331 4.320 -0.011 0.000 0.203 177 K C 2.000 178.680 176.600 0.132 0.000 1.052 177 K CA 0.827 57.147 56.287 0.055 0.000 0.948 177 K CB -0.488 32.035 32.500 0.038 0.000 0.728 177 K HN 0.398 nan 8.250 nan 0.000 0.448 178 Y N 2.374 122.738 120.300 0.106 0.000 2.163 178 Y HA -0.201 4.342 4.550 -0.010 0.000 0.288 178 Y C 2.490 178.546 175.900 0.260 0.000 1.136 178 Y CA 1.672 59.895 58.100 0.206 0.000 1.147 178 Y CB -0.158 38.437 38.460 0.226 0.000 0.987 178 Y HN -0.018 nan 8.280 nan 0.000 0.509 179 K N 0.712 121.266 120.400 0.255 0.000 2.063 179 K HA -0.169 4.145 4.320 -0.011 0.000 0.208 179 K C 0.706 177.309 176.600 0.005 0.000 1.048 179 K CA 1.157 57.513 56.287 0.116 0.000 0.928 179 K CB -0.240 32.117 32.500 -0.239 0.000 0.713 179 K HN 0.387 nan 8.250 nan 0.000 0.442 183 D N 1.795 122.092 120.400 -0.171 0.000 2.178 183 D HA -0.126 4.507 4.640 -0.011 0.000 0.202 183 D C 1.632 177.841 176.300 -0.151 0.000 0.974 183 D CA 1.579 55.497 54.000 -0.136 0.000 0.841 183 D CB -0.164 40.613 40.800 -0.038 0.000 0.953 183 D HN 0.336 nan 8.370 nan 0.000 0.478 184 N N 0.342 118.959 118.700 -0.137 0.000 2.270 184 N HA -0.076 4.657 4.740 -0.011 0.000 0.181 184 N C 1.252 176.682 175.510 -0.133 0.000 1.016 184 N CA 1.030 54.014 53.050 -0.110 0.000 0.870 184 N CB 0.100 38.535 38.487 -0.088 0.000 0.979 184 N HN 0.067 nan 8.380 nan 0.000 0.431 185 N N 0.385 118.973 118.700 -0.186 0.000 2.368 185 N HA 0.026 4.760 4.740 -0.011 0.000 0.178 185 N C -0.476 174.897 175.510 -0.229 0.000 1.021 185 N CA 0.327 53.267 53.050 -0.184 0.000 0.875 185 N CB 0.201 38.579 38.487 -0.182 0.000 1.020 185 N HN 0.160 nan 8.380 nan 0.000 0.433 186 K N 1.151 121.314 120.400 -0.396 0.000 3.451 186 K HA -0.114 4.199 4.320 -0.011 0.000 0.273 186 K C -2.554 173.887 176.600 -0.264 0.000 0.944 186 K CA 0.029 55.997 56.287 -0.533 0.000 0.734 186 K CB -1.201 31.152 32.500 -0.245 0.000 1.437 186 K HN 0.358 nan 8.250 nan 0.000 0.454 187 P HA -0.009 nan 4.420 nan 0.000 0.268 187 P C 0.599 177.872 177.300 -0.045 0.000 1.205 187 P CA -0.006 63.011 63.100 -0.137 0.000 0.771 187 P CB 1.216 32.816 31.700 -0.166 0.000 0.858 188 V N -0.824 119.073 119.914 -0.028 0.000 3.398 188 V HA 0.410 4.524 4.120 -0.011 0.000 0.298 188 V C 0.752 176.841 176.094 -0.009 0.000 1.496 188 V CA 0.262 62.563 62.300 0.002 0.000 1.044 188 V CB -0.004 31.824 31.823 0.009 0.000 0.880 188 V HN 0.538 nan 8.190 nan 0.000 0.443 189 G N 0.522 109.306 108.800 -0.025 0.000 2.483 189 G HA2 0.489 4.443 3.960 -0.011 0.000 0.248 189 G HA3 0.489 4.443 3.960 -0.011 0.000 0.248 189 G C 0.028 174.916 174.900 -0.020 0.000 1.248 189 G CA -0.173 44.908 45.100 -0.032 0.000 0.838 189 G HN 0.520 nan 8.290 nan 0.000 0.566 190 E N 0.239 120.422 120.200 -0.028 0.000 2.869 190 E HA 0.028 4.371 4.350 -0.011 0.000 0.207 190 E C -0.716 175.844 176.600 -0.068 0.000 0.986 190 E CA -0.305 56.078 56.400 -0.028 0.000 1.131 190 E CB 0.756 30.447 29.700 -0.016 0.000 1.098 190 E HN 0.413 nan 8.360 nan 0.000 0.459 191 D N 1.616 121.963 120.400 -0.088 0.000 2.483 191 D HA -0.019 4.614 4.640 -0.011 0.000 0.220 191 D C 1.378 177.562 176.300 -0.194 0.000 1.173 191 D CA 0.027 53.950 54.000 -0.128 0.000 0.964 191 D CB 0.701 41.425 40.800 -0.126 0.000 1.046 191 D HN 0.138 nan 8.370 nan 0.000 0.517 192 T N -0.669 113.731 114.554 -0.257 0.000 2.929 192 T HA -0.224 4.119 4.350 -0.011 0.000 0.271 192 T C 1.780 176.306 174.700 -0.290 0.000 1.085 192 T CA 1.631 63.442 62.100 -0.482 0.000 1.125 192 T CB -0.552 67.831 68.868 -0.809 0.000 0.874 192 T HN 0.359 nan 8.240 nan 0.000 0.494 193 T N -0.183 114.263 114.554 -0.180 0.000 3.007 193 T HA 0.004 4.348 4.350 -0.011 0.000 0.270 193 T C 1.874 176.501 174.700 -0.120 0.000 1.107 193 T CA 0.698 62.740 62.100 -0.096 0.000 1.118 193 T CB -0.960 67.869 68.868 -0.065 0.000 0.889 193 T HN 0.265 nan 8.240 nan 0.000 0.506 194 V N 0.544 120.303 119.914 -0.259 0.000 2.380 194 V HA -0.174 3.940 4.120 -0.011 0.000 0.251 194 V C 1.943 177.807 176.094 -0.384 0.000 1.063 194 V CA 1.637 63.687 62.300 -0.417 0.000 1.055 194 V CB -0.853 30.546 31.823 -0.706 0.000 0.657 194 V HN 0.613 nan 8.190 nan 0.000 0.455 195 Y N -0.598 119.744 120.300 0.071 0.000 2.468 195 Y HA 0.154 4.697 4.550 -0.011 0.000 0.268 195 Y C 2.373 178.431 175.900 0.264 0.000 1.177 195 Y CA 0.121 58.372 58.100 0.251 0.000 1.265 195 Y CB -0.439 38.317 38.460 0.493 0.000 1.103 195 Y HN 0.127 nan 8.280 nan 0.000 0.522 196 S N 0.138 115.975 115.700 0.227 0.000 2.356 196 S HA -0.192 4.271 4.470 -0.011 0.000 0.223 196 S C 1.424 176.116 174.600 0.152 0.000 1.032 196 S CA 1.743 60.048 58.200 0.176 0.000 1.005 196 S CB -0.198 63.062 63.200 0.100 0.000 0.867 196 S HN 0.468 nan 8.310 nan 0.000 0.449 197 D N 0.691 121.180 120.400 0.148 0.000 2.117 197 D HA -0.054 4.579 4.640 -0.011 0.000 0.197 197 D C 1.575 177.902 176.300 0.046 0.000 0.987 197 D CA 0.698 54.782 54.000 0.141 0.000 0.829 197 D CB -0.395 40.523 40.800 0.196 0.000 0.961 197 D HN 0.355 nan 8.370 nan 0.000 0.460 198 F N 1.890 121.735 119.950 -0.175 0.000 2.075 198 F HA -0.181 4.339 4.527 -0.011 0.000 0.297 198 F C 1.715 177.415 175.800 -0.167 0.000 1.113 198 F CA 1.448 59.167 58.000 -0.469 0.000 1.218 198 F CB -0.222 38.668 39.000 -0.184 0.000 0.984 198 F HN -0.207 nan 8.300 nan 0.000 0.472 199 D N -0.538 119.793 120.400 -0.115 0.000 2.144 199 D HA -0.106 4.527 4.640 -0.011 0.000 0.200 199 D C 2.332 178.509 176.300 -0.205 0.000 0.978 199 D CA 1.692 55.579 54.000 -0.188 0.000 0.833 199 D CB -0.549 40.333 40.800 0.136 0.000 0.961 199 D HN 0.285 nan 8.370 nan 0.000 0.470 200 T N 0.122 114.637 114.554 -0.066 0.000 2.708 200 T HA -0.171 4.173 4.350 -0.011 0.000 0.266 200 T C 1.103 175.767 174.700 -0.061 0.000 1.037 200 T CA 0.831 62.913 62.100 -0.030 0.000 1.146 200 T CB -0.421 68.473 68.868 0.044 0.000 0.865 200 T HN 0.239 nan 8.240 nan 0.000 0.435 204 E N 1.810 121.904 120.200 -0.177 0.000 2.150 204 E HA 0.146 4.490 4.350 -0.011 0.000 0.193 204 E C 1.791 178.275 176.600 -0.194 0.000 0.985 204 E CA 0.865 57.182 56.400 -0.138 0.000 0.814 204 E CB 0.117 29.753 29.700 -0.107 0.000 0.752 204 E HN 0.488 nan 8.360 nan 0.000 0.466 205 L N 0.332 121.377 121.223 -0.296 0.000 2.537 205 L HA 0.175 4.509 4.340 -0.011 0.000 0.224 205 L C 0.933 177.480 176.870 -0.537 0.000 1.065 205 L CA -0.217 54.373 54.840 -0.416 0.000 0.860 205 L CB 0.288 42.005 42.059 -0.571 0.000 1.086 205 L HN -0.122 nan 8.230 nan 0.000 0.482 206 D N 2.794 123.005 120.400 -0.316 0.000 2.401 206 D HA 0.059 4.692 4.640 -0.011 0.000 0.254 206 D C -1.657 174.494 176.300 -0.250 0.000 1.192 206 D CA -1.213 52.688 54.000 -0.166 0.000 0.885 206 D CB 1.473 42.351 40.800 0.129 0.000 1.147 206 D HN 0.037 nan 8.370 nan 0.000 0.478 207 P HA -0.015 nan 4.420 nan 0.000 0.258 207 P C 0.921 178.153 177.300 -0.114 0.000 1.559 207 P CA -0.042 62.786 63.100 -0.453 0.000 0.855 207 P CB 0.310 31.414 31.700 -0.994 0.000 1.594 208 V N 0.057 119.994 119.914 0.038 0.000 2.951 208 V HA -0.064 4.049 4.120 -0.011 0.000 0.255 208 V C 2.370 178.621 176.094 0.263 0.000 1.088 208 V CA 0.975 63.395 62.300 0.200 0.000 1.109 208 V CB -0.489 31.508 31.823 0.290 0.000 0.724 208 V HN 0.010 nan 8.190 nan 0.000 0.471 209 R N 0.738 121.347 120.500 0.181 0.000 2.080 209 R HA -0.099 4.235 4.340 -0.011 0.000 0.236 209 R C 2.332 178.738 176.300 0.175 0.000 1.137 209 R CA 1.734 57.943 56.100 0.181 0.000 0.943 209 R CB -1.547 28.821 30.300 0.114 0.000 0.846 209 R HN 0.582 nan 8.270 nan 0.000 0.431 210 G N 0.252 109.135 108.800 0.138 0.000 2.459 210 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.217 210 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.217 210 G C 0.859 175.858 174.900 0.165 0.000 1.183 210 G CA 0.620 45.794 45.100 0.122 0.000 0.776 210 G HN 0.342 nan 8.290 nan 0.000 0.552 214 N N 1.930 120.599 118.700 -0.051 0.000 2.149 214 N HA -0.139 4.594 4.740 -0.011 0.000 0.188 214 N C 1.072 176.446 175.510 -0.226 0.000 1.019 214 N CA 1.508 54.483 53.050 -0.126 0.000 0.857 214 N CB 0.246 38.648 38.487 -0.140 0.000 0.997 214 N HN 0.211 nan 8.380 nan 0.000 0.426 215 K N -1.416 118.780 120.400 -0.341 0.000 2.284 215 K HA 0.052 4.366 4.320 -0.011 0.000 0.198 215 K C 0.718 176.844 176.600 -0.790 0.000 1.048 215 K CA 0.560 56.452 56.287 -0.658 0.000 0.987 215 K CB 0.325 32.246 32.500 -0.966 0.000 0.800 215 K HN 0.165 nan 8.250 nan 0.000 0.486 216 F N -0.024 119.867 119.950 -0.099 0.000 2.831 216 F HA 0.274 4.794 4.527 -0.011 0.000 0.334 216 F C 0.667 176.368 175.800 -0.165 0.000 1.071 216 F CA 0.033 57.958 58.000 -0.126 0.000 1.172 216 F CB 1.386 40.343 39.000 -0.072 0.000 1.054 216 F HN 0.045 nan 8.300 nan 0.000 0.572 217 G N 1.193 110.009 108.800 0.026 0.000 2.663 217 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.686 217 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.686 217 G C 0.239 175.157 174.900 0.030 0.000 1.246 217 G CA -0.134 44.961 45.100 -0.007 0.000 0.795 217 G HN 0.195 nan 8.290 nan 0.000 0.627 218 E N 0.164 120.377 120.200 0.021 0.000 2.058 218 E HA -0.009 4.335 4.350 -0.011 0.000 0.194 218 E C 2.556 179.192 176.600 0.061 0.000 0.997 218 E CA 3.033 59.461 56.400 0.047 0.000 0.801 218 E CB -0.816 28.903 29.700 0.032 0.000 0.746 218 E HN 1.204 nan 8.360 nan 0.000 0.450 219 G N 0.135 108.950 108.800 0.025 0.000 2.421 219 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.216 219 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.216 219 G C 1.699 176.633 174.900 0.057 0.000 1.171 219 G CA 0.817 45.936 45.100 0.032 0.000 0.775 219 G HN 0.208 nan 8.290 nan 0.000 0.543 220 R N 0.187 120.665 120.500 -0.037 0.000 2.096 220 R HA -0.028 4.305 4.340 -0.011 0.000 0.235 220 R C 2.914 179.385 176.300 0.285 0.000 1.127 220 R CA 1.340 57.384 56.100 -0.093 0.000 0.968 220 R CB -0.405 29.533 30.300 -0.603 0.000 0.861 220 R HN 0.399 nan 8.270 nan 0.000 0.440 221 S N 0.631 116.477 115.700 0.243 0.000 2.356 221 S HA -0.185 4.279 4.470 -0.011 0.000 0.223 221 S C 1.984 176.793 174.600 0.347 0.000 1.032 221 S CA 1.244 59.646 58.200 0.337 0.000 1.005 221 S CB -0.120 63.228 63.200 0.247 0.000 0.867 221 S HN 0.278 nan 8.310 nan 0.000 0.449 222 E N 1.272 121.620 120.200 0.247 0.000 2.058 222 E HA -0.123 4.221 4.350 -0.011 0.000 0.194 222 E C 2.143 178.897 176.600 0.258 0.000 0.997 222 E CA 1.456 57.982 56.400 0.210 0.000 0.801 222 E CB -0.628 29.161 29.700 0.149 0.000 0.746 222 E HN 0.544 nan 8.360 nan 0.000 0.450 223 A N 0.560 123.584 122.820 0.340 0.000 1.902 223 A HA -0.169 4.145 4.320 -0.011 0.000 0.217 223 A C 2.152 180.048 177.584 0.520 0.000 1.181 223 A CA 1.398 53.708 52.037 0.455 0.000 0.623 223 A CB -0.990 18.346 19.000 0.561 0.000 0.818 223 A HN 0.418 nan 8.150 nan 0.000 0.443 224 F N 0.790 121.003 119.950 0.439 0.000 2.095 224 F HA -0.165 4.355 4.527 -0.011 0.000 0.298 224 F C 2.222 178.017 175.800 -0.007 0.000 1.104 224 F CA 2.026 60.143 58.000 0.196 0.000 1.232 224 F CB -0.387 38.772 39.000 0.264 0.000 0.987 224 F HN 0.033 nan 8.300 nan 0.000 0.475 225 V N 0.749 120.691 119.914 0.047 0.000 2.323 225 V HA -0.259 3.855 4.120 -0.011 0.000 0.244 225 V C 2.085 178.124 176.094 -0.092 0.000 1.041 225 V CA 2.169 64.423 62.300 -0.077 0.000 1.025 225 V CB -0.706 31.208 31.823 0.151 0.000 0.656 225 V HN 0.372 nan 8.190 nan 0.000 0.451 226 N N -0.086 118.620 118.700 0.010 0.000 2.376 226 N HA -0.061 4.672 4.740 -0.011 0.000 0.177 226 N C 0.981 176.464 175.510 -0.046 0.000 1.024 226 N CA 1.068 54.126 53.050 0.015 0.000 0.893 226 N CB 0.074 38.605 38.487 0.073 0.000 0.980 226 N HN 0.480 nan 8.380 nan 0.000 0.439 227 D N -1.190 119.173 120.400 -0.061 0.000 2.449 227 D HA 0.094 4.727 4.640 -0.011 0.000 0.210 227 D C 0.870 176.924 176.300 -0.410 0.000 1.094 227 D CA -0.033 53.932 54.000 -0.058 0.000 0.846 227 D CB 0.379 41.343 40.800 0.272 0.000 1.003 227 D HN 0.123 nan 8.370 nan 0.000 0.504 228 F N 0.375 119.770 119.950 -0.925 0.000 2.522 228 F HA 0.243 4.764 4.527 -0.011 0.000 0.275 228 F C 1.709 176.887 175.800 -1.037 0.000 0.890 228 F CA 0.117 57.337 58.000 -1.302 0.000 1.157 228 F CB -0.245 37.581 39.000 -1.957 0.000 1.117 228 F HN -0.282 nan 8.300 nan 0.000 0.787 229 L N -0.374 120.151 121.223 -1.163 0.000 1.994 229 L HA -0.135 4.199 4.340 -0.011 0.000 0.208 229 L C 0.207 176.219 176.870 -1.430 0.000 1.071 229 L CA 1.468 55.404 54.840 -1.506 0.000 0.745 229 L CB -0.452 40.533 42.059 -1.791 0.000 0.892 229 L HN 0.112 nan 8.230 nan 0.000 0.431 230 F N -1.271 118.400 119.950 -0.466 0.000 2.564 230 F HA 0.168 4.689 4.527 -0.011 0.000 0.329 230 F C 1.089 176.707 175.800 -0.304 0.000 1.458 230 F CA -0.709 57.083 58.000 -0.347 0.000 1.117 230 F CB 0.047 38.890 39.000 -0.263 0.000 1.383 230 F HN -0.127 nan 8.300 nan 0.000 0.571 231 S N -1.810 113.680 115.700 -0.349 0.000 2.575 231 S HA 0.032 4.495 4.470 -0.011 0.000 0.215 231 S C 0.826 175.382 174.600 -0.073 0.000 0.966 231 S CA 0.251 58.297 58.200 -0.257 0.000 0.911 231 S CB -0.392 62.575 63.200 -0.387 0.000 0.780 231 S HN 0.332 nan 8.310 nan 0.000 0.514 232 Y N 2.656 122.907 120.300 -0.081 0.000 2.470 232 Y HA 0.430 4.974 4.550 -0.011 0.000 0.284 232 Y C 0.967 176.890 175.900 0.040 0.000 1.188 232 Y CA -1.471 56.616 58.100 -0.021 0.000 1.269 232 Y CB -0.556 37.912 38.460 0.013 0.000 1.094 232 Y HN 0.300 nan 8.280 nan 0.000 0.518 233 K N 0.000 120.503 120.400 0.171 0.000 2.780 233 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 233 K CA 0.000 56.358 56.287 0.119 0.000 0.838 233 K CB 0.000 32.546 32.500 0.077 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543