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 1gri_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKYDFK ATADDELSFK RGDILKVXXX XXXQNWYKAE LNGKDGFIPK DATA SEQUENCE NYIEMKPHPW FFGKIPRAKA EEMLSKQRHD GAFLIRESES APGDFSLSVK DATA SEQUENCE FGNDVQHFKV LRDGAGKYFL WVVKFNSLNE LVDYHRSTSV SRNQQIFLRD DATA SEQUENCE IEQVPQQPTY VQALFDFDPQ EDGELGFRRG DFIHVMDNSD PNWWKGACHG DATA SEQUENCE QTGMFPRNYV TPVNRNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 E N 3.873 124.016 120.200 -0.096 0.000 2.292 2 E HA 0.932 5.282 4.350 -0.000 0.000 0.258 2 E C -0.785 175.726 176.600 -0.149 0.000 1.115 2 E CA -0.888 55.442 56.400 -0.117 0.000 0.929 2 E CB 1.988 31.631 29.700 -0.094 0.000 1.161 2 E HN 0.880 nan 8.360 nan 0.000 0.453 3 A N 0.782 123.503 122.820 -0.165 0.000 2.597 3 A HA 0.457 4.777 4.320 -0.000 0.000 0.292 3 A C -1.520 175.959 177.584 -0.174 0.000 1.057 3 A CA -0.816 51.111 52.037 -0.184 0.000 0.674 3 A CB 1.090 19.947 19.000 -0.239 0.000 1.278 3 A HN 0.664 nan 8.150 nan 0.000 0.416 4 I N 1.477 121.955 120.570 -0.153 0.000 2.385 4 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 4 I C 0.698 176.730 176.117 -0.142 0.000 0.988 4 I CA -0.595 60.632 61.300 -0.122 0.000 1.265 4 I CB 1.442 39.393 38.000 -0.082 0.000 1.388 4 I HN 0.988 nan 8.210 nan 0.000 0.480 5 A N 6.507 129.256 122.820 -0.119 0.000 2.477 5 A HA 0.162 4.482 4.320 -0.000 0.000 0.246 5 A C 0.733 178.320 177.584 0.005 0.000 1.078 5 A CA -0.124 51.879 52.037 -0.056 0.000 0.770 5 A CB 0.185 19.272 19.000 0.146 0.000 1.011 5 A HN 0.901 nan 8.150 nan 0.000 0.494 6 K N 0.680 121.035 120.400 -0.074 0.000 2.360 6 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 6 K C -0.992 175.476 176.600 -0.220 0.000 1.049 6 K CA 0.207 56.338 56.287 -0.260 0.000 1.049 6 K CB 0.347 32.528 32.500 -0.532 0.000 0.881 6 K HN 0.507 nan 8.250 nan 0.000 0.542 7 Y N 1.644 122.037 120.300 0.155 0.000 2.504 7 Y HA 0.306 4.856 4.550 -0.000 0.000 0.344 7 Y C -0.527 175.561 175.900 0.314 0.000 1.023 7 Y CA -2.342 55.831 58.100 0.121 0.000 1.020 7 Y CB 1.254 39.606 38.460 -0.180 0.000 1.282 7 Y HN -0.025 nan 8.280 nan 0.000 0.454 8 D N 1.378 121.999 120.400 0.368 0.000 2.369 8 D HA 0.178 4.818 4.640 -0.000 0.000 0.241 8 D C -1.044 175.395 176.300 0.232 0.000 1.271 8 D CA 0.632 54.774 54.000 0.236 0.000 0.942 8 D CB 1.002 41.873 40.800 0.119 0.000 1.129 8 D HN 0.318 nan 8.370 nan 0.000 0.476 9 F N -0.235 119.491 119.950 -0.373 0.000 2.615 9 F HA 0.229 4.756 4.527 -0.000 0.000 0.312 9 F C -1.453 174.108 175.800 -0.399 0.000 1.119 9 F CA -0.927 56.752 58.000 -0.535 0.000 0.979 9 F CB 1.453 39.642 39.000 -1.353 0.000 1.266 9 F HN -0.097 nan 8.300 nan 0.000 0.444 10 K N 4.447 124.315 120.400 -0.887 0.000 2.244 10 K HA 0.633 4.953 4.320 -0.000 0.000 0.260 10 K C -0.564 175.393 176.600 -1.072 0.000 0.951 10 K CA -0.726 55.133 56.287 -0.713 0.000 0.826 10 K CB 1.691 33.968 32.500 -0.372 0.000 1.108 10 K HN 0.786 nan 8.250 nan 0.000 0.433 11 A N 2.574 125.023 122.820 -0.619 0.000 2.519 11 A HA -0.074 4.246 4.320 -0.000 0.000 0.275 11 A C 1.399 178.807 177.584 -0.292 0.000 1.082 11 A CA 0.680 52.507 52.037 -0.350 0.000 0.841 11 A CB -0.566 18.371 19.000 -0.105 0.000 0.984 11 A HN 0.711 nan 8.150 nan 0.000 0.531 12 T N 1.217 115.611 114.554 -0.267 0.000 3.007 12 T HA 0.300 4.650 4.350 -0.000 0.000 0.270 12 T C 0.886 175.559 174.700 -0.045 0.000 1.107 12 T CA 1.922 63.966 62.100 -0.093 0.000 1.118 12 T CB -0.368 68.577 68.868 0.128 0.000 0.889 12 T HN 1.306 nan 8.240 nan 0.000 0.506 13 A N -0.183 122.618 122.820 -0.032 0.000 3.251 13 A HA 0.547 4.867 4.320 -0.000 0.000 0.303 13 A C -0.187 177.396 177.584 -0.002 0.000 1.144 13 A CA -0.100 51.916 52.037 -0.036 0.000 0.606 13 A CB -0.254 18.704 19.000 -0.070 0.000 1.494 13 A HN 0.116 nan 8.150 nan 0.000 0.653 14 D N 0.797 121.197 120.400 0.000 0.000 2.305 14 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 14 D C -0.462 175.896 176.300 0.097 0.000 0.974 14 D CA 0.965 54.987 54.000 0.036 0.000 0.871 14 D CB 0.189 41.000 40.800 0.019 0.000 0.947 14 D HN 0.537 nan 8.370 nan 0.000 0.516 15 D N 1.407 121.869 120.400 0.104 0.000 2.499 15 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 15 D C 0.084 176.642 176.300 0.430 0.000 1.124 15 D CA -0.247 53.927 54.000 0.290 0.000 0.938 15 D CB 0.966 41.800 40.800 0.056 0.000 1.014 15 D HN 0.127 nan 8.370 nan 0.000 0.517 16 E N 0.646 121.114 120.200 0.447 0.000 2.090 16 E HA 0.657 5.007 4.350 -0.000 0.000 0.221 16 E C -1.608 175.238 176.600 0.409 0.000 1.323 16 E CA -1.097 55.605 56.400 0.504 0.000 0.934 16 E CB 1.254 31.193 29.700 0.397 0.000 1.828 16 E HN 0.125 nan 8.360 nan 0.000 0.519 17 L N 0.656 122.174 121.223 0.491 0.000 2.949 17 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 17 L C -1.160 176.029 176.870 0.531 0.000 0.941 17 L CA -0.237 54.860 54.840 0.427 0.000 1.053 17 L CB 1.795 44.109 42.059 0.425 0.000 1.550 17 L HN 0.726 nan 8.230 nan 0.000 0.493 18 S N 5.654 121.528 115.700 0.289 0.000 2.498 18 S HA 0.579 5.049 4.470 -0.000 0.000 0.314 18 S C -0.483 174.233 174.600 0.193 0.000 1.141 18 S CA -0.236 58.037 58.200 0.122 0.000 1.087 18 S CB -0.822 62.402 63.200 0.040 0.000 1.178 18 S HN 0.366 nan 8.310 nan 0.000 0.533 19 F N 2.000 122.087 119.950 0.228 0.000 2.593 19 F HA 0.735 5.262 4.527 0.000 0.000 0.320 19 F C -0.413 175.489 175.800 0.171 0.000 1.060 19 F CA -1.511 56.587 58.000 0.163 0.000 0.940 19 F CB 1.017 40.106 39.000 0.147 0.000 1.268 19 F HN 0.256 nan 8.300 nan 0.000 0.475 20 K N 0.862 121.447 120.400 0.307 0.000 2.118 20 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 20 K C -0.397 176.374 176.600 0.285 0.000 0.991 20 K CA -0.977 55.440 56.287 0.216 0.000 0.916 20 K CB 1.573 34.159 32.500 0.144 0.000 1.041 20 K HN 0.803 nan 8.250 nan 0.000 0.455 21 R N 0.928 121.570 120.500 0.238 0.000 2.486 21 R HA -0.033 4.307 4.340 -0.000 0.000 0.303 21 R C 0.461 176.849 176.300 0.147 0.000 0.958 21 R CA 1.520 57.749 56.100 0.215 0.000 1.077 21 R CB -0.504 29.899 30.300 0.172 0.000 0.921 21 R HN 0.997 nan 8.270 nan 0.000 0.406 22 G N 2.948 111.819 108.800 0.119 0.000 2.238 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 22 G C -0.355 174.586 174.900 0.069 0.000 0.996 22 G CA 0.034 45.179 45.100 0.075 0.000 0.632 22 G HN 0.670 nan 8.290 nan 0.000 0.503 23 D N 1.140 121.600 120.400 0.101 0.000 2.423 23 D HA 0.451 5.091 4.640 -0.000 0.000 0.238 23 D C 0.732 177.036 176.300 0.006 0.000 1.142 23 D CA 0.308 54.355 54.000 0.078 0.000 0.884 23 D CB 0.715 41.598 40.800 0.139 0.000 1.199 23 D HN 0.482 nan 8.370 nan 0.000 0.438 24 I N 0.677 121.242 120.570 -0.009 0.000 2.339 24 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 24 I C -0.472 175.599 176.117 -0.076 0.000 0.994 24 I CA -0.650 60.617 61.300 -0.056 0.000 1.191 24 I CB 0.721 38.699 38.000 -0.036 0.000 1.343 24 I HN 0.043 nan 8.210 nan 0.000 0.458 25 L N 5.610 126.747 121.223 -0.144 0.000 2.307 25 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 25 L C 0.073 176.857 176.870 -0.143 0.000 1.023 25 L CA -0.891 53.853 54.840 -0.161 0.000 0.810 25 L CB 1.022 42.905 42.059 -0.293 0.000 1.231 25 L HN 0.500 nan 8.230 nan 0.000 0.423 26 K N 2.812 123.153 120.400 -0.099 0.000 2.315 26 K HA 0.332 4.652 4.320 -0.000 0.000 0.291 26 K C -0.345 176.197 176.600 -0.096 0.000 1.074 26 K CA -0.172 56.065 56.287 -0.085 0.000 0.936 26 K CB 1.360 33.829 32.500 -0.052 0.000 1.049 26 K HN 0.334 nan 8.250 nan 0.000 0.471 35 N N -0.481 118.250 118.700 0.051 0.000 2.961 35 N HA -0.201 4.539 4.740 -0.000 0.000 0.223 35 N C -1.430 174.082 175.510 0.003 0.000 0.866 35 N CA 1.944 55.044 53.050 0.084 0.000 1.030 35 N CB -0.222 38.416 38.487 0.252 0.000 1.037 35 N HN 0.516 nan 8.380 nan 0.000 0.608 36 W N -0.055 121.250 121.300 0.008 0.000 3.132 36 W HA 0.476 5.135 4.660 -0.000 0.000 0.337 36 W C -1.139 175.459 176.519 0.133 0.000 1.082 36 W CA -0.559 56.861 57.345 0.125 0.000 1.242 36 W CB 0.513 30.048 29.460 0.125 0.000 1.354 36 W HN -0.103 nan 8.180 nan 0.000 0.461 37 Y N 1.988 122.446 120.300 0.263 0.000 2.352 37 Y HA 0.412 4.961 4.550 -0.000 0.000 0.326 37 Y C 0.638 176.655 175.900 0.195 0.000 1.166 37 Y CA -1.185 57.025 58.100 0.183 0.000 1.182 37 Y CB 1.272 39.755 38.460 0.038 0.000 1.216 37 Y HN 0.223 nan 8.280 nan 0.000 0.474 38 K N 1.648 122.168 120.400 0.200 0.000 2.144 38 K HA 0.794 5.114 4.320 -0.000 0.000 0.270 38 K C -0.996 175.553 176.600 -0.084 0.000 1.005 38 K CA -0.200 55.949 56.287 -0.229 0.000 0.932 38 K CB 0.606 32.846 32.500 -0.434 0.000 1.021 38 K HN 0.833 nan 8.250 nan 0.000 0.462 39 A N 2.882 125.612 122.820 -0.149 0.000 2.564 39 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 39 A C -1.746 175.787 177.584 -0.086 0.000 1.102 39 A CA -0.897 51.085 52.037 -0.091 0.000 0.660 39 A CB 1.240 20.182 19.000 -0.097 0.000 1.283 39 A HN 0.744 nan 8.150 nan 0.000 0.430 40 E N -0.143 120.020 120.200 -0.062 0.000 2.317 40 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 40 E C -0.305 176.283 176.600 -0.019 0.000 0.885 40 E CA -0.617 55.764 56.400 -0.032 0.000 0.760 40 E CB 2.513 32.196 29.700 -0.028 0.000 1.227 40 E HN 0.541 nan 8.360 nan 0.000 0.434 41 L N 1.706 122.938 121.223 0.014 0.000 3.260 41 L HA 0.301 4.641 4.340 -0.000 0.000 0.171 41 L C 0.644 177.533 176.870 0.032 0.000 1.315 41 L CA 0.067 54.923 54.840 0.027 0.000 0.886 41 L CB 0.627 42.730 42.059 0.072 0.000 1.431 41 L HN 0.370 nan 8.230 nan 0.000 0.583 42 N N -0.448 118.279 118.700 0.045 0.000 2.389 42 N HA 0.244 4.984 4.740 -0.000 0.000 0.260 42 N C 0.338 175.867 175.510 0.033 0.000 1.191 42 N CA 0.779 53.852 53.050 0.040 0.000 0.885 42 N CB 1.259 39.775 38.487 0.048 0.000 1.162 42 N HN 0.689 nan 8.380 nan 0.000 0.512 43 G N 0.327 109.143 108.800 0.027 0.000 2.905 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.199 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.199 43 G C 0.063 174.977 174.900 0.022 0.000 1.370 43 G CA -0.578 44.535 45.100 0.022 0.000 0.966 43 G HN 0.275 nan 8.290 nan 0.000 0.522 44 K N 2.544 122.963 120.400 0.032 0.000 2.382 44 K HA 0.441 4.760 4.320 -0.000 0.000 0.275 44 K C -0.350 176.272 176.600 0.036 0.000 1.009 44 K CA 0.904 57.213 56.287 0.037 0.000 0.970 44 K CB 0.463 32.992 32.500 0.048 0.000 0.934 44 K HN 0.673 nan 8.250 nan 0.000 0.479 45 D N 0.588 121.004 120.400 0.026 0.000 2.610 45 D HA 0.650 5.290 4.640 -0.000 0.000 0.271 45 D C 0.089 176.385 176.300 -0.006 0.000 1.174 45 D CA -0.762 53.240 54.000 0.002 0.000 0.949 45 D CB 1.917 42.695 40.800 -0.036 0.000 1.430 45 D HN 0.633 nan 8.370 nan 0.000 0.467 46 G N -1.048 107.703 108.800 -0.083 0.000 2.452 46 G HA2 0.335 4.294 3.960 -0.000 0.000 0.224 46 G HA3 0.335 4.294 3.960 -0.000 0.000 0.224 46 G C -1.782 172.890 174.900 -0.381 0.000 1.208 46 G CA -0.940 44.064 45.100 -0.160 0.000 0.946 46 G HN 0.330 nan 8.290 nan 0.000 0.481 47 F N -0.175 119.914 119.950 0.231 0.000 2.408 47 F HA 0.875 5.402 4.527 -0.000 0.000 0.325 47 F C 0.406 176.473 175.800 0.446 0.000 1.082 47 F CA -0.580 57.619 58.000 0.332 0.000 1.032 47 F CB 1.895 41.075 39.000 0.299 0.000 1.259 47 F HN 0.343 nan 8.300 nan 0.000 0.503 48 I N 2.555 123.508 120.570 0.639 0.000 2.685 48 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 48 I C -2.636 173.378 176.117 -0.172 0.000 1.292 48 I CA -2.245 59.182 61.300 0.212 0.000 1.050 48 I CB 2.308 40.331 38.000 0.039 0.000 1.301 48 I HN 0.214 nan 8.210 nan 0.000 0.425 49 P HA 0.114 nan 4.420 nan 0.000 0.268 49 P C -0.018 177.026 177.300 -0.427 0.000 1.205 49 P CA -0.119 62.230 63.100 -1.253 0.000 0.771 49 P CB 0.865 31.748 31.700 -1.361 0.000 0.858 50 K N 3.098 123.342 120.400 -0.260 0.000 2.032 50 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 50 K C 1.217 177.795 176.600 -0.036 0.000 1.048 50 K CA 1.770 58.073 56.287 0.028 0.000 0.927 50 K CB -0.262 32.305 32.500 0.112 0.000 0.712 50 K HN 0.474 nan 8.250 nan 0.000 0.441 51 N N -0.419 118.280 118.700 -0.002 0.000 2.501 51 N HA -0.111 4.629 4.740 -0.000 0.000 0.195 51 N C -0.028 175.516 175.510 0.056 0.000 1.213 51 N CA 0.610 53.676 53.050 0.028 0.000 0.864 51 N CB -0.102 38.417 38.487 0.054 0.000 0.999 51 N HN 0.266 nan 8.380 nan 0.000 0.454 52 Y N 0.440 120.669 120.300 -0.119 0.000 2.481 52 Y HA 0.406 4.956 4.550 -0.000 0.000 0.247 52 Y C 0.650 176.439 175.900 -0.185 0.000 1.151 52 Y CA -0.961 57.103 58.100 -0.060 0.000 1.238 52 Y CB 0.385 38.916 38.460 0.117 0.000 1.179 52 Y HN 0.075 nan 8.280 nan 0.000 0.524 53 I N -2.552 117.945 120.570 -0.122 0.000 2.740 53 I HA 0.830 5.000 4.170 -0.000 0.000 0.303 53 I C -0.665 175.342 176.117 -0.184 0.000 1.044 53 I CA -1.142 60.033 61.300 -0.208 0.000 1.064 53 I CB 2.643 40.463 38.000 -0.299 0.000 1.249 53 I HN -0.248 nan 8.210 nan 0.000 0.433 54 E N 3.192 123.291 120.200 -0.168 0.000 2.446 54 E HA 0.459 4.809 4.350 -0.000 0.000 0.276 54 E C -1.103 175.420 176.600 -0.129 0.000 0.969 54 E CA -1.007 55.327 56.400 -0.111 0.000 0.800 54 E CB 2.118 31.746 29.700 -0.120 0.000 1.341 54 E HN 0.779 nan 8.360 nan 0.000 0.460 55 M N 2.112 121.641 119.600 -0.119 0.000 2.248 55 M HA 0.083 4.562 4.480 -0.000 0.000 0.345 55 M C -0.236 175.974 176.300 -0.149 0.000 1.243 55 M CA 0.200 55.410 55.300 -0.149 0.000 1.090 55 M CB 0.347 32.843 32.600 -0.174 0.000 1.683 55 M HN 0.409 nan 8.290 nan 0.000 0.450 56 K N 7.457 127.764 120.400 -0.154 0.000 2.336 56 K HA 0.275 4.595 4.320 -0.000 0.000 0.290 56 K C -2.395 174.110 176.600 -0.160 0.000 1.067 56 K CA -1.305 54.897 56.287 -0.142 0.000 0.962 56 K CB 0.110 32.527 32.500 -0.139 0.000 1.008 56 K HN 0.384 nan 8.250 nan 0.000 0.467 57 P HA -0.060 nan 4.420 nan 0.000 0.272 57 P C -0.726 176.475 177.300 -0.166 0.000 1.254 57 P CA -0.250 62.758 63.100 -0.154 0.000 0.795 57 P CB 0.353 31.973 31.700 -0.133 0.000 1.022 58 H N 1.493 120.406 119.070 -0.261 0.000 2.929 58 H HA 0.030 4.586 4.556 -0.000 0.000 0.317 58 H C -1.339 173.837 175.328 -0.253 0.000 1.031 58 H CA -1.250 54.608 56.048 -0.317 0.000 1.466 58 H CB 0.380 29.916 29.762 -0.376 0.000 1.482 58 H HN 0.191 nan 8.280 nan 0.000 0.561 59 P HA -0.127 nan 4.420 nan 0.000 0.217 59 P C 1.123 178.599 177.300 0.294 0.000 1.150 59 P CA 1.530 64.719 63.100 0.148 0.000 0.832 59 P CB 0.141 31.937 31.700 0.161 0.000 0.787 60 W N -4.296 117.135 121.300 0.219 0.000 2.520 60 W HA 0.354 5.014 4.660 -0.000 0.000 0.272 60 W C -0.197 176.374 176.519 0.086 0.000 0.984 60 W CA -0.397 56.942 57.345 -0.010 0.000 1.314 60 W CB -0.670 28.522 29.460 -0.447 0.000 0.945 60 W HN -0.251 nan 8.180 nan 0.000 0.596 61 F N 2.511 122.149 119.950 -0.520 0.000 2.434 61 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 61 F C -0.328 175.321 175.800 -0.252 0.000 1.136 61 F CA -0.796 56.960 58.000 -0.406 0.000 1.157 61 F CB 0.249 38.667 39.000 -0.971 0.000 1.167 61 F HN -0.289 nan 8.300 nan 0.000 0.539 62 F N 4.944 124.534 119.950 -0.601 0.000 2.925 62 F HA 0.345 4.872 4.527 -0.000 0.000 0.302 62 F C 1.266 176.792 175.800 -0.457 0.000 1.189 62 F CA 0.017 57.782 58.000 -0.392 0.000 1.346 62 F CB -0.283 38.575 39.000 -0.236 0.000 0.954 62 F HN 0.748 nan 8.300 nan 0.000 0.506 63 G N 1.229 109.620 108.800 -0.682 0.000 2.627 63 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.312 63 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.312 63 G C 0.879 175.652 174.900 -0.211 0.000 1.299 63 G CA 0.122 45.007 45.100 -0.358 0.000 0.989 63 G HN 0.364 nan 8.290 nan 0.000 0.547 64 K N 0.065 120.428 120.400 -0.062 0.000 2.994 64 K HA 0.305 4.625 4.320 -0.000 0.000 0.231 64 K C 0.167 176.764 176.600 -0.005 0.000 1.174 64 K CA -0.615 55.662 56.287 -0.017 0.000 1.221 64 K CB 0.325 32.832 32.500 0.010 0.000 1.166 64 K HN 0.279 nan 8.250 nan 0.000 0.453 65 I N 3.865 124.432 120.570 -0.006 0.000 2.680 65 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 65 I C -2.129 174.002 176.117 0.023 0.000 1.144 65 I CA -2.459 58.857 61.300 0.027 0.000 1.370 65 I CB 0.001 38.047 38.000 0.077 0.000 1.420 65 I HN 0.116 nan 8.210 nan 0.000 0.540 66 P HA 0.024 nan 4.420 nan 0.000 0.267 66 P C 0.788 178.105 177.300 0.028 0.000 1.200 66 P CA -0.312 62.802 63.100 0.024 0.000 0.772 66 P CB 0.504 32.214 31.700 0.018 0.000 0.855 67 R N 2.359 122.882 120.500 0.037 0.000 2.140 67 R HA -0.237 4.103 4.340 -0.000 0.000 0.250 67 R C 1.908 178.227 176.300 0.033 0.000 1.150 67 R CA 2.351 58.479 56.100 0.047 0.000 0.966 67 R CB -1.350 28.977 30.300 0.045 0.000 0.869 67 R HN 0.620 nan 8.270 nan 0.000 0.445 68 A N 1.082 123.916 122.820 0.023 0.000 1.842 68 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 68 A C 2.197 179.791 177.584 0.017 0.000 1.206 68 A CA 2.025 54.074 52.037 0.019 0.000 0.630 68 A CB -0.604 18.405 19.000 0.014 0.000 0.839 68 A HN 0.336 nan 8.150 nan 0.000 0.447 69 K N -0.620 119.790 120.400 0.016 0.000 2.074 69 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 69 K C 2.315 178.916 176.600 0.001 0.000 1.048 69 K CA 1.201 57.496 56.287 0.014 0.000 0.926 69 K CB -0.399 32.114 32.500 0.023 0.000 0.713 69 K HN 0.495 nan 8.250 nan 0.000 0.444 70 A N 1.693 124.514 122.820 0.002 0.000 1.873 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 70 A C 1.950 179.528 177.584 -0.011 0.000 1.193 70 A CA 1.919 53.945 52.037 -0.019 0.000 0.629 70 A CB -0.579 18.428 19.000 0.013 0.000 0.826 70 A HN 0.358 nan 8.150 nan 0.000 0.447 71 E N -0.656 119.554 120.200 0.017 0.000 2.058 71 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 71 E C 2.048 178.659 176.600 0.019 0.000 0.997 71 E CA 1.435 57.852 56.400 0.029 0.000 0.801 71 E CB -0.174 29.547 29.700 0.035 0.000 0.746 71 E HN 0.678 nan 8.360 nan 0.000 0.450 72 E N 0.712 120.920 120.200 0.012 0.000 1.995 72 E HA -0.239 4.111 4.350 -0.000 0.000 0.207 72 E C 2.161 178.764 176.600 0.005 0.000 1.016 72 E CA 2.003 58.410 56.400 0.011 0.000 0.865 72 E CB -0.285 29.421 29.700 0.011 0.000 0.797 72 E HN 0.335 nan 8.360 nan 0.000 0.491 73 M N -0.354 119.241 119.600 -0.008 0.000 2.195 73 M HA -0.154 4.325 4.480 -0.000 0.000 0.260 73 M C 1.954 178.239 176.300 -0.025 0.000 1.066 73 M CA 1.551 56.841 55.300 -0.017 0.000 1.089 73 M CB -0.319 32.261 32.600 -0.034 0.000 1.377 73 M HN 0.129 nan 8.290 nan 0.000 0.411 74 L N 1.253 122.453 121.223 -0.039 0.000 2.072 74 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 74 L C 2.980 179.872 176.870 0.036 0.000 1.079 74 L CA 2.241 57.071 54.840 -0.017 0.000 0.752 74 L CB -0.927 41.117 42.059 -0.024 0.000 0.906 74 L HN 0.673 nan 8.230 nan 0.000 0.436 75 S N -0.756 114.966 115.700 0.036 0.000 2.383 75 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 75 S C 1.824 176.451 174.600 0.045 0.000 1.030 75 S CA 1.096 59.325 58.200 0.049 0.000 1.002 75 S CB -0.501 62.723 63.200 0.040 0.000 0.829 75 S HN 0.440 nan 8.310 nan 0.000 0.467 76 K N 1.543 121.963 120.400 0.034 0.000 3.165 76 K HA 0.155 4.475 4.320 -0.000 0.000 0.270 76 K C -0.245 176.374 176.600 0.031 0.000 1.111 76 K CA -0.053 56.251 56.287 0.028 0.000 1.216 76 K CB -0.068 32.444 32.500 0.020 0.000 1.229 76 K HN 0.439 nan 8.250 nan 0.000 0.435 77 Q N 0.629 120.461 119.800 0.053 0.000 2.375 77 Q HA 0.155 4.495 4.340 -0.000 0.000 0.271 77 Q C -0.725 175.297 176.000 0.036 0.000 1.074 77 Q CA -0.595 55.246 55.803 0.064 0.000 0.808 77 Q CB 1.993 30.841 28.738 0.185 0.000 1.327 77 Q HN 0.194 nan 8.270 nan 0.000 0.441 78 R N 3.437 123.867 120.500 -0.117 0.000 4.680 78 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 78 R C -1.052 175.111 176.300 -0.229 0.000 1.803 78 R CA 0.446 56.446 56.100 -0.167 0.000 1.560 78 R CB -0.639 29.543 30.300 -0.198 0.000 1.412 78 R HN 0.773 nan 8.270 nan 0.000 0.815 79 H N -2.230 116.872 119.070 0.054 0.000 2.930 79 H HA 0.026 4.582 4.556 -0.000 0.000 0.278 79 H C -1.897 173.477 175.328 0.077 0.000 1.185 79 H CA -1.139 54.947 56.048 0.065 0.000 1.662 79 H CB -0.171 29.639 29.762 0.080 0.000 2.032 79 H HN 0.114 nan 8.280 nan 0.000 0.496 80 D N 0.698 121.221 120.400 0.204 0.000 2.350 80 D HA 0.401 5.041 4.640 -0.000 0.000 0.249 80 D C 1.273 177.633 176.300 0.100 0.000 1.119 80 D CA 2.024 56.111 54.000 0.143 0.000 0.886 80 D CB 0.770 41.633 40.800 0.104 0.000 1.195 80 D HN 0.893 nan 8.370 nan 0.000 0.437 81 G N 1.711 110.568 108.800 0.096 0.000 2.175 81 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 81 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 81 G C 0.458 175.380 174.900 0.037 0.000 0.982 81 G CA -0.040 45.075 45.100 0.026 0.000 0.641 81 G HN 0.803 nan 8.290 nan 0.000 0.527 82 A N -0.007 122.840 122.820 0.044 0.000 2.483 82 A HA 0.742 5.062 4.320 -0.000 0.000 0.238 82 A C 0.084 177.809 177.584 0.236 0.000 1.070 82 A CA 1.171 53.246 52.037 0.063 0.000 0.770 82 A CB 0.035 19.075 19.000 0.066 0.000 1.008 82 A HN 1.884 nan 8.150 nan 0.000 0.497 83 F N -0.274 119.597 119.950 -0.131 0.000 2.773 83 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 83 F C -1.556 174.151 175.800 -0.154 0.000 1.160 83 F CA -2.003 55.910 58.000 -0.145 0.000 0.920 83 F CB 0.501 39.394 39.000 -0.178 0.000 1.323 83 F HN 0.615 nan 8.300 nan 0.000 0.457 84 L N 0.322 121.408 121.223 -0.228 0.000 2.403 84 L HA 0.878 5.218 4.340 -0.000 0.000 0.253 84 L C -1.415 175.451 176.870 -0.006 0.000 1.045 84 L CA -1.292 53.377 54.840 -0.285 0.000 0.845 84 L CB 1.352 43.078 42.059 -0.554 0.000 1.447 84 L HN 0.658 nan 8.230 nan 0.000 0.411 85 I N 0.611 121.230 120.570 0.082 0.000 2.474 85 I HA 0.740 4.910 4.170 -0.000 0.000 0.294 85 I C -0.480 175.580 176.117 -0.096 0.000 1.005 85 I CA -0.209 61.129 61.300 0.064 0.000 1.113 85 I CB 1.782 39.884 38.000 0.169 0.000 1.289 85 I HN 0.668 nan 8.210 nan 0.000 0.436 86 R N 3.791 124.276 120.500 -0.026 0.000 2.744 86 R HA 0.647 4.987 4.340 -0.000 0.000 0.279 86 R C -1.047 175.368 176.300 0.192 0.000 0.977 86 R CA -0.985 55.069 56.100 -0.077 0.000 0.906 86 R CB 1.889 32.175 30.300 -0.023 0.000 1.197 86 R HN 0.450 nan 8.270 nan 0.000 0.463 87 E N 0.965 121.259 120.200 0.157 0.000 2.283 87 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 87 E C -0.749 175.871 176.600 0.033 0.000 1.045 87 E CA -0.562 55.943 56.400 0.175 0.000 0.884 87 E CB 1.188 31.044 29.700 0.259 0.000 1.106 87 E HN 0.539 nan 8.360 nan 0.000 0.408 88 S N 2.862 118.540 115.700 -0.037 0.000 2.523 88 S HA -0.006 4.464 4.470 -0.000 0.000 0.275 88 S C 0.785 175.376 174.600 -0.014 0.000 1.281 88 S CA -0.713 57.478 58.200 -0.016 0.000 1.050 88 S CB 1.457 64.638 63.200 -0.032 0.000 0.937 88 S HN 0.631 nan 8.310 nan 0.000 0.492 89 E N 3.156 123.356 120.200 0.000 0.000 2.047 89 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 89 E C 1.890 178.488 176.600 -0.004 0.000 0.987 89 E CA 1.803 58.204 56.400 0.001 0.000 0.799 89 E CB -0.366 29.336 29.700 0.005 0.000 0.752 89 E HN 0.711 nan 8.360 nan 0.000 0.449 90 S N 1.086 116.783 115.700 -0.005 0.000 2.374 90 S HA 0.029 4.499 4.470 -0.000 0.000 0.207 90 S C 1.376 175.968 174.600 -0.013 0.000 1.042 90 S CA 0.747 58.943 58.200 -0.007 0.000 1.034 90 S CB -0.697 62.500 63.200 -0.004 0.000 1.018 90 S HN 0.333 nan 8.310 nan 0.000 0.419 91 A N 3.566 126.375 122.820 -0.018 0.000 2.807 91 A HA 0.538 4.857 4.320 -0.000 0.000 0.307 91 A C -1.311 176.242 177.584 -0.052 0.000 1.532 91 A CA -1.650 50.370 52.037 -0.028 0.000 1.215 91 A CB -0.188 18.798 19.000 -0.022 0.000 1.127 91 A HN 0.415 nan 8.150 nan 0.000 0.543 92 P HA -0.177 nan 4.420 nan 0.000 0.213 92 P C 1.625 178.841 177.300 -0.139 0.000 1.170 92 P CA 2.031 65.091 63.100 -0.067 0.000 0.902 92 P CB -0.035 31.643 31.700 -0.036 0.000 0.789 93 G N -0.916 107.808 108.800 -0.126 0.000 2.740 93 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 93 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 93 G C -0.286 174.416 174.900 -0.331 0.000 1.148 93 G CA 0.244 45.238 45.100 -0.177 0.000 0.795 93 G HN 0.289 nan 8.290 nan 0.000 0.526 94 D N -0.969 119.221 120.400 -0.350 0.000 2.185 94 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 94 D C -0.686 175.324 176.300 -0.484 0.000 1.027 94 D CA -0.332 53.477 54.000 -0.319 0.000 0.861 94 D CB 1.521 42.255 40.800 -0.110 0.000 1.202 94 D HN -0.065 nan 8.370 nan 0.000 0.453 95 F N 0.485 120.489 119.950 0.091 0.000 2.522 95 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 95 F C 0.026 175.834 175.800 0.013 0.000 1.077 95 F CA -0.861 57.177 58.000 0.063 0.000 0.944 95 F CB 1.948 40.983 39.000 0.059 0.000 1.175 95 F HN 0.106 nan 8.300 nan 0.000 0.468 96 S N 2.657 118.482 115.700 0.207 0.000 2.614 96 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 96 S C -1.064 173.485 174.600 -0.085 0.000 1.161 96 S CA -0.598 57.588 58.200 -0.024 0.000 0.969 96 S CB 1.606 64.800 63.200 -0.010 0.000 1.059 96 S HN 0.426 nan 8.310 nan 0.000 0.482 97 L N 2.409 123.540 121.223 -0.154 0.000 2.436 97 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 97 L C 0.009 176.836 176.870 -0.072 0.000 1.168 97 L CA 0.634 55.405 54.840 -0.115 0.000 0.815 97 L CB 1.104 43.026 42.059 -0.228 0.000 1.109 97 L HN 0.759 nan 8.230 nan 0.000 0.462 98 S N 1.382 117.087 115.700 0.010 0.000 2.677 98 S HA 0.702 5.172 4.470 -0.000 0.000 0.283 98 S C -1.107 173.548 174.600 0.091 0.000 1.159 98 S CA -0.662 57.585 58.200 0.078 0.000 1.001 98 S CB 1.736 64.971 63.200 0.058 0.000 1.032 98 S HN 0.247 nan 8.310 nan 0.000 0.487 99 V N 2.356 122.341 119.914 0.118 0.000 2.914 99 V HA 0.544 4.664 4.120 -0.000 0.000 0.314 99 V C -0.348 175.831 176.094 0.142 0.000 1.084 99 V CA -1.140 61.215 62.300 0.092 0.000 0.963 99 V CB 2.179 33.995 31.823 -0.012 0.000 1.025 99 V HN 0.666 nan 8.190 nan 0.000 0.432 100 K N 2.627 123.113 120.400 0.145 0.000 2.171 100 K HA 0.310 4.630 4.320 -0.000 0.000 0.274 100 K C -1.122 175.637 176.600 0.266 0.000 1.110 100 K CA -0.046 56.348 56.287 0.178 0.000 0.952 100 K CB -0.534 32.059 32.500 0.156 0.000 1.309 100 K HN 0.383 nan 8.250 nan 0.000 0.414 101 F N 3.515 123.508 119.950 0.072 0.000 2.350 101 F HA 0.374 4.901 4.527 -0.000 0.000 0.365 101 F C 1.414 177.239 175.800 0.042 0.000 1.122 101 F CA -0.089 57.947 58.000 0.060 0.000 1.139 101 F CB 0.305 39.353 39.000 0.079 0.000 1.220 101 F HN 0.753 nan 8.300 nan 0.000 0.499 102 G N 5.353 114.167 108.800 0.022 0.000 4.862 102 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.344 102 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.344 102 G C 0.580 175.487 174.900 0.011 0.000 1.365 102 G CA 0.964 46.028 45.100 -0.059 0.000 1.066 102 G HN 0.770 nan 8.290 nan 0.000 0.808 103 N N 0.947 119.658 118.700 0.019 0.000 2.286 103 N HA 0.378 5.118 4.740 -0.000 0.000 0.245 103 N C -1.171 174.372 175.510 0.054 0.000 1.363 103 N CA 0.184 53.254 53.050 0.034 0.000 0.822 103 N CB 0.983 39.477 38.487 0.011 0.000 1.345 103 N HN 0.556 nan 8.380 nan 0.000 0.494 104 D N 0.676 121.130 120.400 0.090 0.000 2.756 104 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 104 D C -0.590 175.813 176.300 0.171 0.000 1.186 104 D CA -0.685 53.382 54.000 0.112 0.000 0.845 104 D CB 2.902 43.762 40.800 0.100 0.000 1.610 104 D HN -0.051 nan 8.370 nan 0.000 0.465 105 V N -0.521 119.476 119.914 0.139 0.000 2.389 105 V HA 0.297 4.417 4.120 -0.000 0.000 0.264 105 V C 0.085 176.277 176.094 0.165 0.000 1.049 105 V CA -0.458 61.929 62.300 0.144 0.000 0.932 105 V CB 0.879 32.764 31.823 0.104 0.000 1.011 105 V HN 0.539 nan 8.190 nan 0.000 0.475 106 Q N 5.002 124.916 119.800 0.190 0.000 2.368 106 Q HA 0.289 4.629 4.340 -0.000 0.000 0.263 106 Q C -0.571 175.560 176.000 0.218 0.000 1.009 106 Q CA -0.612 55.279 55.803 0.146 0.000 0.818 106 Q CB 1.003 29.781 28.738 0.067 0.000 1.239 106 Q HN 0.989 nan 8.270 nan 0.000 0.464 107 H N 4.244 123.346 119.070 0.054 0.000 2.607 107 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 107 H C -1.494 173.850 175.328 0.026 0.000 1.181 107 H CA 0.358 56.476 56.048 0.117 0.000 1.402 107 H CB 0.466 30.252 29.762 0.039 0.000 1.474 107 H HN 0.583 nan 8.280 nan 0.000 0.596 108 F N 1.913 121.623 119.950 -0.401 0.000 2.689 108 F HA 0.169 4.696 4.527 -0.000 0.000 0.332 108 F C -0.604 174.972 175.800 -0.372 0.000 1.209 108 F CA -1.110 56.770 58.000 -0.201 0.000 1.028 108 F CB 1.035 39.937 39.000 -0.164 0.000 1.291 108 F HN 0.341 nan 8.300 nan 0.000 0.500 109 K N 1.588 122.027 120.400 0.064 0.000 2.322 109 K HA 0.519 4.839 4.320 -0.000 0.000 0.283 109 K C -0.473 176.128 176.600 0.002 0.000 1.042 109 K CA -0.543 55.783 56.287 0.065 0.000 0.958 109 K CB 1.370 33.962 32.500 0.153 0.000 0.984 109 K HN 0.409 nan 8.250 nan 0.000 0.473 110 V N 5.167 125.080 119.914 -0.002 0.000 2.333 110 V HA 0.253 4.373 4.120 -0.000 0.000 0.274 110 V C -0.953 175.125 176.094 -0.027 0.000 1.028 110 V CA -0.940 61.336 62.300 -0.040 0.000 0.851 110 V CB 0.314 32.120 31.823 -0.029 0.000 1.000 110 V HN 0.548 nan 8.190 nan 0.000 0.456 111 L N 6.850 127.905 121.223 -0.279 0.000 2.350 111 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 111 L C 0.336 176.918 176.870 -0.479 0.000 1.099 111 L CA 0.167 54.736 54.840 -0.452 0.000 0.808 111 L CB 1.033 42.570 42.059 -0.870 0.000 1.149 111 L HN 0.715 nan 8.230 nan 0.000 0.442 112 R N 1.651 122.045 120.500 -0.178 0.000 2.371 112 R HA 0.235 4.575 4.340 -0.000 0.000 0.312 112 R C -0.242 176.085 176.300 0.045 0.000 0.980 112 R CA -0.509 55.541 56.100 -0.084 0.000 0.867 112 R CB 0.632 30.844 30.300 -0.147 0.000 1.163 112 R HN 0.671 nan 8.270 nan 0.000 0.492 113 D N 3.599 124.154 120.400 0.259 0.000 2.494 113 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 113 D C 1.184 177.539 176.300 0.091 0.000 1.223 113 D CA 0.526 54.687 54.000 0.268 0.000 0.865 113 D CB 0.318 41.298 40.800 0.301 0.000 0.974 113 D HN 0.791 nan 8.370 nan 0.000 0.491 114 G N 0.138 108.958 108.800 0.033 0.000 2.674 114 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.236 114 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.236 114 G C 1.059 175.953 174.900 -0.010 0.000 1.178 114 G CA 0.248 45.352 45.100 0.007 0.000 0.721 114 G HN 1.026 nan 8.290 nan 0.000 0.515 115 A N 1.003 123.821 122.820 -0.004 0.000 2.543 115 A HA 0.578 4.898 4.320 -0.000 0.000 0.258 115 A C 2.321 179.886 177.584 -0.032 0.000 1.391 115 A CA 1.504 53.532 52.037 -0.016 0.000 1.066 115 A CB -1.235 17.756 19.000 -0.016 0.000 0.972 115 A HN 2.547 nan 8.150 nan 0.000 0.560 116 G N -0.737 108.027 108.800 -0.060 0.000 2.175 116 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.265 116 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.265 116 G C 0.108 174.883 174.900 -0.209 0.000 0.979 116 G CA 0.814 45.842 45.100 -0.120 0.000 0.663 116 G HN 0.450 nan 8.290 nan 0.000 0.533 117 K N -0.251 120.077 120.400 -0.120 0.000 2.270 117 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 117 K C -0.359 176.297 176.600 0.093 0.000 0.936 117 K CA -1.197 55.064 56.287 -0.044 0.000 0.809 117 K CB 0.886 33.429 32.500 0.071 0.000 1.131 117 K HN 0.164 nan 8.250 nan 0.000 0.427 118 Y N 3.305 123.760 120.300 0.259 0.000 2.319 118 Y HA 0.457 5.007 4.550 -0.000 0.000 0.328 118 Y C 0.428 176.575 175.900 0.411 0.000 1.133 118 Y CA -0.291 57.928 58.100 0.199 0.000 1.265 118 Y CB 0.443 38.978 38.460 0.125 0.000 1.218 118 Y HN 0.497 nan 8.280 nan 0.000 0.508 119 F N -0.540 119.586 119.950 0.293 0.000 2.770 119 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 119 F C -1.296 174.542 175.800 0.063 0.000 1.154 119 F CA -1.455 56.671 58.000 0.209 0.000 0.923 119 F CB 0.447 39.466 39.000 0.031 0.000 1.301 119 F HN 0.126 nan 8.300 nan 0.000 0.449 120 L N -0.757 120.449 121.223 -0.030 0.000 2.467 120 L HA 0.395 4.735 4.340 -0.000 0.000 0.213 120 L C 1.017 177.820 176.870 -0.112 0.000 1.053 120 L CA 0.099 54.752 54.840 -0.313 0.000 0.847 120 L CB -0.624 41.010 42.059 -0.709 0.000 1.075 120 L HN 0.786 nan 8.230 nan 0.000 0.479 121 W N -0.104 121.450 121.300 0.424 0.000 4.494 121 W HA 0.455 5.115 4.660 -0.000 0.000 0.168 121 W C 2.007 178.703 176.519 0.294 0.000 3.366 121 W CA 0.742 58.286 57.345 0.332 0.000 1.386 121 W CB -0.577 29.017 29.460 0.224 0.000 2.045 121 W HN -0.165 nan 8.180 nan 0.000 0.415 122 V N 0.727 121.001 119.914 0.600 0.000 2.672 122 V HA 0.157 4.277 4.120 -0.000 0.000 0.242 122 V C 0.734 176.855 176.094 0.046 0.000 1.059 122 V CA 0.683 63.134 62.300 0.252 0.000 1.081 122 V CB -0.790 31.167 31.823 0.224 0.000 0.752 122 V HN -0.028 nan 8.190 nan 0.000 0.472 123 V N 0.370 120.327 119.914 0.072 0.000 2.439 123 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 123 V C -0.113 175.618 176.094 -0.604 0.000 1.039 123 V CA -0.959 61.148 62.300 -0.321 0.000 0.913 123 V CB 1.065 32.631 31.823 -0.428 0.000 0.983 123 V HN 0.532 nan 8.190 nan 0.000 0.460 124 K N 3.565 123.570 120.400 -0.659 0.000 2.156 124 K HA 0.643 4.963 4.320 -0.000 0.000 0.271 124 K C -1.661 174.511 176.600 -0.713 0.000 0.995 124 K CA -0.431 55.573 56.287 -0.471 0.000 0.890 124 K CB 1.149 33.445 32.500 -0.340 0.000 1.073 124 K HN 0.676 nan 8.250 nan 0.000 0.454 125 F N 1.163 121.134 119.950 0.035 0.000 2.640 125 F HA 0.352 4.879 4.527 -0.000 0.000 0.324 125 F C 0.937 176.788 175.800 0.084 0.000 1.077 125 F CA -1.153 56.853 58.000 0.010 0.000 0.965 125 F CB 0.869 39.854 39.000 -0.026 0.000 1.351 125 F HN 0.445 nan 8.300 nan 0.000 0.487 126 N N -0.117 118.755 118.700 0.286 0.000 2.353 126 N HA 0.085 4.825 4.740 -0.000 0.000 0.185 126 N C -0.475 175.200 175.510 0.275 0.000 1.098 126 N CA 0.360 53.535 53.050 0.209 0.000 0.872 126 N CB 0.335 38.899 38.487 0.128 0.000 0.970 126 N HN 0.601 nan 8.380 nan 0.000 0.467 127 S N -1.728 114.152 115.700 0.301 0.000 2.567 127 S HA 0.348 4.818 4.470 -0.000 0.000 0.270 127 S C 0.437 175.035 174.600 -0.002 0.000 1.152 127 S CA -0.761 57.570 58.200 0.217 0.000 0.835 127 S CB 0.758 64.031 63.200 0.120 0.000 1.115 127 S HN -0.084 nan 8.310 nan 0.000 0.459 128 L N 1.574 122.658 121.223 -0.232 0.000 2.131 128 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 128 L C 2.045 178.745 176.870 -0.284 0.000 1.092 128 L CA 1.713 56.321 54.840 -0.387 0.000 0.759 128 L CB -0.708 41.077 42.059 -0.457 0.000 0.903 128 L HN 0.751 nan 8.230 nan 0.000 0.435 129 N N -0.330 118.381 118.700 0.019 0.000 2.058 129 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 129 N C 1.680 177.123 175.510 -0.111 0.000 1.037 129 N CA 1.307 54.422 53.050 0.109 0.000 0.848 129 N CB -0.290 38.363 38.487 0.277 0.000 1.021 129 N HN 0.289 nan 8.380 nan 0.000 0.422 130 E N 0.421 120.573 120.200 -0.081 0.000 2.097 130 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 130 E C 1.910 178.296 176.600 -0.357 0.000 1.000 130 E CA 0.743 57.094 56.400 -0.081 0.000 0.804 130 E CB -0.200 29.538 29.700 0.064 0.000 0.740 130 E HN 0.323 nan 8.360 nan 0.000 0.454 131 L N 0.282 121.039 121.223 -0.778 0.000 2.017 131 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 131 L C 2.232 178.551 176.870 -0.917 0.000 1.073 131 L CA 1.050 54.935 54.840 -1.592 0.000 0.745 131 L CB -0.156 41.100 42.059 -1.338 0.000 0.894 131 L HN 0.027 nan 8.230 nan 0.000 0.432 132 V N 1.122 120.631 119.914 -0.674 0.000 2.220 132 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 132 V C 2.283 178.127 176.094 -0.417 0.000 1.049 132 V CA 2.360 64.295 62.300 -0.609 0.000 1.003 132 V CB -0.979 30.397 31.823 -0.745 0.000 0.634 132 V HN 0.627 nan 8.190 nan 0.000 0.444 133 D N -0.996 119.242 120.400 -0.269 0.000 2.221 133 D HA -0.269 4.370 4.640 -0.000 0.000 0.204 133 D C 2.041 178.228 176.300 -0.188 0.000 0.982 133 D CA 1.612 55.509 54.000 -0.172 0.000 0.857 133 D CB -0.416 40.344 40.800 -0.068 0.000 0.934 133 D HN 0.591 nan 8.370 nan 0.000 0.475 134 Y N 1.427 121.556 120.300 -0.285 0.000 2.224 134 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 134 Y C 1.380 177.210 175.900 -0.117 0.000 1.146 134 Y CA 1.488 59.469 58.100 -0.199 0.000 1.182 134 Y CB -0.375 37.955 38.460 -0.218 0.000 0.983 134 Y HN 0.094 nan 8.280 nan 0.000 0.524 135 H N -0.743 118.132 119.070 -0.324 0.000 2.550 135 H HA 0.246 4.802 4.556 -0.000 0.000 0.304 135 H C 1.638 176.729 175.328 -0.394 0.000 1.086 135 H CA -0.386 55.457 56.048 -0.342 0.000 1.089 135 H CB 0.386 29.970 29.762 -0.297 0.000 1.528 135 H HN 0.228 nan 8.280 nan 0.000 0.539 136 R N -0.642 119.668 120.500 -0.316 0.000 2.087 136 R HA 0.050 4.389 4.340 -0.000 0.000 0.216 136 R C 1.738 177.608 176.300 -0.716 0.000 1.114 136 R CA 0.929 56.785 56.100 -0.406 0.000 1.002 136 R CB 0.441 30.548 30.300 -0.322 0.000 0.903 136 R HN 0.071 nan 8.270 nan 0.000 0.445 137 S N -0.883 114.460 115.700 -0.594 0.000 2.506 137 S HA 0.079 4.548 4.470 -0.000 0.000 0.230 137 S C 0.387 174.821 174.600 -0.277 0.000 1.066 137 S CA 0.349 58.158 58.200 -0.651 0.000 0.940 137 S CB 0.766 63.728 63.200 -0.397 0.000 0.818 137 S HN 0.165 nan 8.310 nan 0.000 0.518 138 T N 3.121 117.513 114.554 -0.270 0.000 2.738 138 T HA 0.255 4.604 4.350 -0.000 0.000 0.294 138 T C 0.013 174.730 174.700 0.029 0.000 0.914 138 T CA 0.000 62.039 62.100 -0.103 0.000 1.052 138 T CB 0.659 69.343 68.868 -0.307 0.000 0.897 138 T HN 0.227 nan 8.240 nan 0.000 0.522 139 S N 2.566 118.339 115.700 0.123 0.000 2.554 139 S HA -0.033 4.437 4.470 -0.000 0.000 0.290 139 S C 1.083 175.623 174.600 -0.099 0.000 1.309 139 S CA -0.392 57.854 58.200 0.076 0.000 1.047 139 S CB 0.399 63.629 63.200 0.049 0.000 0.828 139 S HN 0.581 nan 8.310 nan 0.000 0.509 140 V N 4.496 124.309 119.914 -0.167 0.000 3.189 140 V HA 0.455 4.575 4.120 -0.000 0.000 0.366 140 V C -0.085 176.099 176.094 0.149 0.000 1.313 140 V CA 0.701 62.874 62.300 -0.211 0.000 1.302 140 V CB -1.036 30.457 31.823 -0.549 0.000 1.260 140 V HN 0.833 nan 8.190 nan 0.000 0.484 141 S N -0.437 115.318 115.700 0.091 0.000 2.712 141 S HA 0.189 4.659 4.470 -0.000 0.000 0.279 141 S C 0.494 175.092 174.600 -0.003 0.000 1.025 141 S CA -0.480 57.768 58.200 0.079 0.000 0.861 141 S CB 0.907 64.166 63.200 0.098 0.000 1.091 141 S HN 0.630 nan 8.310 nan 0.000 0.457 142 R N 1.211 121.694 120.500 -0.028 0.000 2.397 142 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 142 R C 0.235 176.544 176.300 0.015 0.000 1.102 142 R CA 1.260 57.341 56.100 -0.032 0.000 1.040 142 R CB -0.713 29.565 30.300 -0.037 0.000 0.844 142 R HN 0.375 nan 8.270 nan 0.000 0.478 143 N N 1.494 120.234 118.700 0.065 0.000 2.719 143 N HA 0.016 4.756 4.740 -0.000 0.000 0.243 143 N C -0.685 174.843 175.510 0.030 0.000 1.104 143 N CA -0.380 52.725 53.050 0.092 0.000 0.981 143 N CB 0.604 39.250 38.487 0.265 0.000 1.290 143 N HN 0.074 nan 8.380 nan 0.000 0.513 144 Q N 1.867 121.660 119.800 -0.011 0.000 3.047 144 Q HA -0.050 4.289 4.340 -0.000 0.000 0.273 144 Q C 0.572 176.483 176.000 -0.148 0.000 1.243 144 Q CA 0.328 56.105 55.803 -0.043 0.000 0.929 144 Q CB 0.129 28.858 28.738 -0.016 0.000 1.721 144 Q HN 0.625 nan 8.270 nan 0.000 0.471 145 Q N -0.392 119.272 119.800 -0.226 0.000 2.546 145 Q HA 0.058 4.398 4.340 -0.000 0.000 0.226 145 Q C 0.233 175.852 176.000 -0.635 0.000 0.769 145 Q CA 0.185 55.694 55.803 -0.489 0.000 0.954 145 Q CB -0.244 28.334 28.738 -0.266 0.000 1.319 145 Q HN 0.473 nan 8.270 nan 0.000 0.534 146 I N 1.466 121.911 120.570 -0.208 0.000 2.849 146 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 146 I C -1.060 175.039 176.117 -0.030 0.000 1.156 146 I CA -0.260 60.992 61.300 -0.080 0.000 1.394 146 I CB -0.205 37.826 38.000 0.052 0.000 1.462 146 I HN -0.147 nan 8.210 nan 0.000 0.587 147 F N 6.047 125.937 119.950 -0.102 0.000 2.408 147 F HA 0.576 5.103 4.527 -0.000 0.000 0.325 147 F C 0.283 175.926 175.800 -0.261 0.000 1.082 147 F CA -1.533 56.366 58.000 -0.168 0.000 1.032 147 F CB 1.423 40.358 39.000 -0.109 0.000 1.259 147 F HN 0.335 nan 8.300 nan 0.000 0.503 148 L N 3.728 124.841 121.223 -0.182 0.000 2.272 148 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 148 L C -0.014 176.753 176.870 -0.172 0.000 1.045 148 L CA -0.451 54.050 54.840 -0.565 0.000 0.842 148 L CB 0.450 41.704 42.059 -1.342 0.000 1.224 148 L HN 0.323 nan 8.230 nan 0.000 0.430 149 R N 2.160 122.687 120.500 0.045 0.000 2.562 149 R HA 0.282 4.622 4.340 -0.000 0.000 0.298 149 R C -0.997 175.383 176.300 0.134 0.000 0.961 149 R CA -0.911 55.247 56.100 0.097 0.000 0.881 149 R CB 1.609 31.908 30.300 -0.002 0.000 1.159 149 R HN 0.447 nan 8.270 nan 0.000 0.450 150 D N 3.216 123.721 120.400 0.175 0.000 2.571 150 D HA -0.049 4.591 4.640 -0.000 0.000 0.231 150 D C 0.685 177.002 176.300 0.028 0.000 1.133 150 D CA 0.557 54.609 54.000 0.088 0.000 0.862 150 D CB 0.580 41.464 40.800 0.140 0.000 1.179 150 D HN 0.400 nan 8.370 nan 0.000 0.474 151 I N 1.397 121.971 120.570 0.006 0.000 2.752 151 I HA -0.128 4.041 4.170 -0.000 0.000 0.287 151 I C 1.088 177.329 176.117 0.205 0.000 1.188 151 I CA 0.320 61.686 61.300 0.110 0.000 1.427 151 I CB 0.313 38.297 38.000 -0.028 0.000 1.365 151 I HN 0.190 nan 8.210 nan 0.000 0.585 152 E N 5.408 125.769 120.200 0.268 0.000 2.168 152 E HA -0.041 4.309 4.350 -0.000 0.000 0.254 152 E C -0.465 176.202 176.600 0.112 0.000 1.228 152 E CA -0.058 56.431 56.400 0.149 0.000 0.956 152 E CB 0.119 29.848 29.700 0.048 0.000 1.031 152 E HN 0.236 nan 8.360 nan 0.000 0.441 153 Q N 1.552 121.418 119.800 0.110 0.000 2.299 153 Q HA 0.299 4.638 4.340 -0.000 0.000 0.246 153 Q C -0.504 175.538 176.000 0.070 0.000 0.935 153 Q CA -0.481 55.383 55.803 0.102 0.000 0.887 153 Q CB 1.678 30.471 28.738 0.091 0.000 1.223 153 Q HN 0.442 nan 8.270 nan 0.000 0.439 154 V N 0.101 120.052 119.914 0.062 0.000 2.680 154 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 154 V C -2.544 173.554 176.094 0.007 0.000 1.052 154 V CA -2.500 59.823 62.300 0.038 0.000 0.908 154 V CB 1.602 33.452 31.823 0.044 0.000 1.001 154 V HN 0.592 nan 8.190 nan 0.000 0.431 155 P HA 0.297 nan 4.420 nan 0.000 0.264 155 P C -0.799 176.469 177.300 -0.053 0.000 1.193 155 P CA 0.358 63.426 63.100 -0.054 0.000 0.763 155 P CB 0.653 32.302 31.700 -0.085 0.000 0.810 156 Q N 1.236 120.994 119.800 -0.070 0.000 2.306 156 Q HA 0.237 4.577 4.340 -0.000 0.000 0.269 156 Q C -0.116 175.836 176.000 -0.080 0.000 1.053 156 Q CA -0.740 55.022 55.803 -0.068 0.000 0.879 156 Q CB 0.960 29.651 28.738 -0.079 0.000 1.344 156 Q HN 0.316 nan 8.270 nan 0.000 0.464 157 Q N 1.642 121.399 119.800 -0.072 0.000 2.354 157 Q HA 0.046 4.386 4.340 -0.000 0.000 0.310 157 Q C -2.032 173.913 176.000 -0.092 0.000 1.104 157 Q CA -0.572 55.187 55.803 -0.074 0.000 0.968 157 Q CB -0.308 28.383 28.738 -0.077 0.000 1.251 157 Q HN 0.443 nan 8.270 nan 0.000 0.411 158 P HA 0.046 nan 4.420 nan 0.000 0.271 158 P C -0.807 176.454 177.300 -0.064 0.000 1.218 158 P CA 0.028 63.022 63.100 -0.176 0.000 0.780 158 P CB 0.374 31.956 31.700 -0.197 0.000 0.901 159 T N 2.435 116.891 114.554 -0.162 0.000 2.743 159 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 159 T C -0.566 174.116 174.700 -0.030 0.000 0.945 159 T CA 0.059 62.113 62.100 -0.077 0.000 1.030 159 T CB -0.115 68.654 68.868 -0.165 0.000 0.912 159 T HN 0.168 nan 8.240 nan 0.000 0.483 160 Y N 2.336 122.554 120.300 -0.138 0.000 2.328 160 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 160 Y C 0.335 176.252 175.900 0.028 0.000 0.960 160 Y CA -1.363 56.704 58.100 -0.055 0.000 1.134 160 Y CB 1.219 39.679 38.460 -0.000 0.000 1.166 160 Y HN 0.581 nan 8.280 nan 0.000 0.464 161 V N 1.176 121.156 119.914 0.109 0.000 2.973 161 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 161 V C -0.497 175.612 176.094 0.024 0.000 1.066 161 V CA -0.943 61.428 62.300 0.119 0.000 1.021 161 V CB 1.784 33.739 31.823 0.220 0.000 1.076 161 V HN 0.768 nan 8.190 nan 0.000 0.462 162 Q N 0.968 120.724 119.800 -0.073 0.000 2.365 162 Q HA 0.745 5.085 4.340 -0.000 0.000 0.269 162 Q C -0.647 175.190 176.000 -0.272 0.000 1.061 162 Q CA -0.792 54.819 55.803 -0.321 0.000 0.816 162 Q CB 2.056 30.535 28.738 -0.432 0.000 1.325 162 Q HN 1.229 nan 8.270 nan 0.000 0.446 163 A N 3.803 126.435 122.820 -0.313 0.000 2.289 163 A HA 0.300 4.619 4.320 -0.000 0.000 0.298 163 A C 0.116 177.619 177.584 -0.135 0.000 1.208 163 A CA -0.438 51.506 52.037 -0.155 0.000 0.845 163 A CB 0.449 19.465 19.000 0.026 0.000 1.125 163 A HN 0.827 nan 8.150 nan 0.000 0.517 164 L N 1.638 122.690 121.223 -0.285 0.000 2.127 164 L HA 0.221 4.561 4.340 -0.000 0.000 0.203 164 L C -0.118 176.483 176.870 -0.448 0.000 1.080 164 L CA 1.717 56.197 54.840 -0.600 0.000 0.768 164 L CB -1.244 40.000 42.059 -1.358 0.000 0.924 164 L HN 0.677 nan 8.230 nan 0.000 0.444 165 F N -0.953 119.167 119.950 0.284 0.000 2.569 165 F HA 0.371 4.898 4.527 -0.000 0.000 0.312 165 F C -0.050 175.904 175.800 0.256 0.000 1.109 165 F CA -2.512 55.649 58.000 0.268 0.000 0.919 165 F CB 0.102 39.286 39.000 0.307 0.000 1.211 165 F HN -0.110 nan 8.300 nan 0.000 0.446 166 D N 1.480 122.055 120.400 0.292 0.000 2.474 166 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 166 D C -0.837 175.417 176.300 -0.077 0.000 1.177 166 D CA 0.562 54.603 54.000 0.069 0.000 0.876 166 D CB 0.449 41.279 40.800 0.051 0.000 1.208 166 D HN 0.498 nan 8.370 nan 0.000 0.464 167 F N 0.712 120.293 119.950 -0.615 0.000 3.050 167 F HA 0.189 4.716 4.527 -0.000 0.000 0.382 167 F C -0.880 174.628 175.800 -0.486 0.000 1.246 167 F CA -1.159 56.404 58.000 -0.730 0.000 1.217 167 F CB 0.818 39.025 39.000 -1.322 0.000 1.795 167 F HN 0.179 nan 8.300 nan 0.000 0.622 168 D N 6.837 126.918 120.400 -0.531 0.000 2.412 168 D HA 0.129 4.769 4.640 -0.000 0.000 0.257 168 D C -2.083 173.795 176.300 -0.703 0.000 1.217 168 D CA -0.771 52.960 54.000 -0.448 0.000 0.897 168 D CB 0.907 41.546 40.800 -0.269 0.000 1.132 168 D HN 0.163 nan 8.370 nan 0.000 0.493 169 P HA -0.033 nan 4.420 nan 0.000 0.262 169 P C 0.192 177.277 177.300 -0.358 0.000 1.455 169 P CA 0.191 62.958 63.100 -0.554 0.000 1.217 169 P CB 0.445 32.042 31.700 -0.171 0.000 1.625 170 Q N 0.541 120.076 119.800 -0.442 0.000 2.146 170 Q HA -0.237 4.103 4.340 -0.000 0.000 0.217 170 Q C 1.078 177.020 176.000 -0.096 0.000 1.023 170 Q CA 1.741 57.425 55.803 -0.198 0.000 0.903 170 Q CB 0.039 28.722 28.738 -0.093 0.000 0.990 170 Q HN 0.547 nan 8.270 nan 0.000 0.413 171 E N 0.091 120.260 120.200 -0.052 0.000 2.440 171 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 171 E C -1.522 175.073 176.600 -0.008 0.000 0.938 171 E CA -0.459 55.923 56.400 -0.030 0.000 0.831 171 E CB 1.303 30.985 29.700 -0.030 0.000 1.456 171 E HN 0.153 nan 8.360 nan 0.000 0.427 172 D N -0.611 119.784 120.400 -0.008 0.000 2.336 172 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 172 D C 0.676 176.989 176.300 0.021 0.000 1.213 172 D CA 0.246 54.250 54.000 0.007 0.000 0.870 172 D CB 0.866 41.665 40.800 -0.002 0.000 1.076 172 D HN 0.685 nan 8.370 nan 0.000 0.483 173 G N 2.297 111.129 108.800 0.055 0.000 2.480 173 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 173 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 173 G C 0.028 175.032 174.900 0.174 0.000 1.004 173 G CA -0.688 44.465 45.100 0.088 0.000 0.696 173 G HN 0.521 nan 8.290 nan 0.000 0.478 174 E N 0.625 120.941 120.200 0.193 0.000 2.373 174 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 174 E C -0.399 176.392 176.600 0.318 0.000 1.032 174 E CA -0.207 56.412 56.400 0.365 0.000 0.889 174 E CB 2.025 31.925 29.700 0.333 0.000 0.984 174 E HN 0.313 nan 8.360 nan 0.000 0.425 175 L N 1.984 123.489 121.223 0.469 0.000 2.282 175 L HA 0.418 4.757 4.340 -0.000 0.000 0.288 175 L C 0.100 177.232 176.870 0.437 0.000 1.033 175 L CA -0.436 54.629 54.840 0.375 0.000 0.807 175 L CB 1.095 43.367 42.059 0.354 0.000 1.209 175 L HN 0.569 nan 8.230 nan 0.000 0.423 176 G N 3.942 112.892 108.800 0.250 0.000 2.356 176 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 176 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 176 G C -1.258 173.809 174.900 0.278 0.000 1.145 176 G CA -0.303 44.871 45.100 0.123 0.000 0.850 176 G HN 0.586 nan 8.290 nan 0.000 0.487 177 F N -0.376 119.663 119.950 0.148 0.000 2.688 177 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 177 F C -0.479 175.389 175.800 0.114 0.000 1.117 177 F CA -1.651 56.434 58.000 0.142 0.000 0.976 177 F CB 1.227 40.282 39.000 0.090 0.000 1.291 177 F HN 0.455 nan 8.300 nan 0.000 0.439 178 R N 0.970 121.655 120.500 0.309 0.000 2.553 178 R HA 0.502 4.842 4.340 -0.000 0.000 0.263 178 R C -0.275 176.190 176.300 0.276 0.000 1.066 178 R CA -1.227 54.994 56.100 0.201 0.000 1.135 178 R CB 0.917 31.300 30.300 0.138 0.000 1.148 178 R HN 0.840 nan 8.270 nan 0.000 0.558 179 R N 0.151 120.767 120.500 0.195 0.000 2.449 179 R HA 0.114 4.454 4.340 -0.000 0.000 0.296 179 R C 0.372 176.714 176.300 0.070 0.000 1.047 179 R CA 1.318 57.507 56.100 0.148 0.000 1.018 179 R CB 0.125 30.513 30.300 0.147 0.000 0.962 179 R HN 0.850 nan 8.270 nan 0.000 0.428 180 G N 2.942 111.727 108.800 -0.026 0.000 2.307 180 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 180 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 180 G C -0.491 174.246 174.900 -0.272 0.000 1.005 180 G CA -0.030 44.995 45.100 -0.126 0.000 0.634 180 G HN 0.664 nan 8.290 nan 0.000 0.496 181 D N 0.734 121.069 120.400 -0.109 0.000 2.488 181 D HA 0.386 5.026 4.640 -0.000 0.000 0.238 181 D C 0.048 176.148 176.300 -0.332 0.000 1.138 181 D CA 0.405 54.350 54.000 -0.090 0.000 0.873 181 D CB 0.137 40.984 40.800 0.078 0.000 1.183 181 D HN 0.118 nan 8.370 nan 0.000 0.458 182 F N 2.437 122.356 119.950 -0.051 0.000 2.375 182 F HA 0.241 4.768 4.527 -0.000 0.000 0.362 182 F C 0.611 176.315 175.800 -0.159 0.000 1.129 182 F CA -1.035 56.953 58.000 -0.020 0.000 1.154 182 F CB 0.247 39.325 39.000 0.130 0.000 1.205 182 F HN 0.164 nan 8.300 nan 0.000 0.513 183 I N 2.087 122.538 120.570 -0.198 0.000 2.354 183 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 183 I C -0.353 175.502 176.117 -0.437 0.000 0.989 183 I CA -0.435 60.622 61.300 -0.404 0.000 1.188 183 I CB 0.932 38.485 38.000 -0.746 0.000 1.342 183 I HN 0.580 nan 8.210 nan 0.000 0.457 184 H N 6.123 124.800 119.070 -0.655 0.000 2.819 184 H HA 0.490 5.046 4.556 -0.000 0.000 0.303 184 H C -1.081 173.995 175.328 -0.421 0.000 1.058 184 H CA -0.714 54.861 56.048 -0.788 0.000 1.471 184 H CB 0.900 30.223 29.762 -0.733 0.000 1.480 184 H HN 0.625 nan 8.280 nan 0.000 0.517 185 V N 7.766 127.573 119.914 -0.178 0.000 2.432 185 V HA -0.011 4.109 4.120 -0.000 0.000 0.271 185 V C 0.709 176.777 176.094 -0.044 0.000 1.046 185 V CA 0.060 62.313 62.300 -0.079 0.000 0.945 185 V CB 1.115 32.813 31.823 -0.208 0.000 0.992 185 V HN 1.009 nan 8.190 nan 0.000 0.471 186 M N 2.644 122.242 119.600 -0.004 0.000 2.718 186 M HA 0.255 4.735 4.480 -0.000 0.000 0.259 186 M C 0.295 176.519 176.300 -0.126 0.000 1.240 186 M CA 0.769 56.041 55.300 -0.045 0.000 1.210 186 M CB 0.611 33.185 32.600 -0.043 0.000 1.281 186 M HN 0.728 nan 8.290 nan 0.000 0.515 187 D N 0.052 120.386 120.400 -0.111 0.000 2.649 187 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 187 D C -0.738 175.379 176.300 -0.305 0.000 1.112 187 D CA -0.373 53.531 54.000 -0.159 0.000 0.850 187 D CB 0.858 41.622 40.800 -0.059 0.000 1.399 187 D HN 0.212 nan 8.370 nan 0.000 0.503 188 N N 1.047 119.458 118.700 -0.482 0.000 2.232 188 N HA 0.001 4.741 4.740 -0.000 0.000 0.240 188 N C 0.452 175.812 175.510 -0.249 0.000 1.307 188 N CA -0.084 52.363 53.050 -1.005 0.000 0.859 188 N CB 0.019 37.507 38.487 -1.665 0.000 1.260 188 N HN 0.173 nan 8.380 nan 0.000 0.501 189 S N -1.318 114.326 115.700 -0.094 0.000 2.428 189 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 189 S C 0.597 175.258 174.600 0.101 0.000 1.014 189 S CA 0.246 58.440 58.200 -0.011 0.000 0.957 189 S CB -0.258 62.911 63.200 -0.052 0.000 0.784 189 S HN 0.386 nan 8.310 nan 0.000 0.499 190 D N 3.134 123.640 120.400 0.176 0.000 2.348 190 D HA 0.153 4.792 4.640 -0.000 0.000 0.253 190 D C -1.702 174.707 176.300 0.181 0.000 1.161 190 D CA -1.810 52.297 54.000 0.179 0.000 0.876 190 D CB 1.528 42.451 40.800 0.204 0.000 1.160 190 D HN 0.042 nan 8.370 nan 0.000 0.459 191 P HA -0.081 nan 4.420 nan 0.000 0.223 191 P C -0.111 177.092 177.300 -0.161 0.000 1.144 191 P CA 1.195 64.283 63.100 -0.020 0.000 0.783 191 P CB 0.352 32.044 31.700 -0.014 0.000 0.771 192 N N -3.922 114.708 118.700 -0.117 0.000 2.266 192 N HA 0.092 4.832 4.740 -0.000 0.000 0.217 192 N C -0.497 174.726 175.510 -0.479 0.000 1.211 192 N CA -0.118 52.772 53.050 -0.267 0.000 0.881 192 N CB 0.052 38.514 38.487 -0.042 0.000 1.153 192 N HN 0.042 nan 8.380 nan 0.000 0.489 193 W N 0.687 121.891 121.300 -0.161 0.000 2.499 193 W HA 0.456 5.115 4.660 -0.000 0.000 0.320 193 W C -1.213 175.353 176.519 0.077 0.000 1.010 193 W CA -0.655 56.631 57.345 -0.100 0.000 1.267 193 W CB 0.701 30.160 29.460 -0.003 0.000 1.316 193 W HN -0.098 nan 8.180 nan 0.000 0.431 194 W N 3.307 124.461 121.300 -0.244 0.000 2.438 194 W HA 0.423 5.083 4.660 -0.000 0.000 0.324 194 W C 0.090 176.691 176.519 0.137 0.000 1.119 194 W CA -2.010 55.219 57.345 -0.194 0.000 1.221 194 W CB 1.207 30.333 29.460 -0.556 0.000 1.253 194 W HN 0.037 nan 8.180 nan 0.000 0.555 195 K N 2.331 122.963 120.400 0.387 0.000 2.266 195 K HA 0.471 4.791 4.320 -0.000 0.000 0.274 195 K C 0.422 177.217 176.600 0.326 0.000 1.090 195 K CA -0.103 56.403 56.287 0.366 0.000 0.925 195 K CB 0.306 32.935 32.500 0.215 0.000 1.225 195 K HN 0.666 nan 8.250 nan 0.000 0.458 196 G N 1.246 110.282 108.800 0.393 0.000 2.642 196 G HA2 0.761 4.721 3.960 -0.000 0.000 0.291 196 G HA3 0.761 4.721 3.960 -0.000 0.000 0.291 196 G C -1.351 173.527 174.900 -0.038 0.000 1.345 196 G CA -0.689 44.445 45.100 0.057 0.000 1.043 196 G HN 0.574 nan 8.290 nan 0.000 0.528 197 A N -2.024 120.697 122.820 -0.165 0.000 2.437 197 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 197 A C -0.128 177.331 177.584 -0.209 0.000 1.038 197 A CA 0.074 52.010 52.037 -0.168 0.000 0.708 197 A CB 1.212 20.038 19.000 -0.290 0.000 1.251 197 A HN 1.416 nan 8.150 nan 0.000 0.409 198 C N 0.867 120.088 119.300 -0.132 0.000 3.296 198 C HA 0.480 4.940 4.460 -0.000 0.000 0.561 198 C C 0.689 175.566 174.990 -0.190 0.000 1.292 198 C CA 0.590 59.505 59.018 -0.170 0.000 2.601 198 C CB -0.545 27.137 27.740 -0.096 0.000 3.617 198 C HN 0.977 nan 8.230 nan 0.000 0.502 199 H N -0.779 118.294 119.070 0.005 0.000 2.924 199 H HA 0.436 4.992 4.556 -0.000 0.000 0.229 199 H C 1.014 176.354 175.328 0.020 0.000 1.345 199 H CA 0.815 56.879 56.048 0.027 0.000 1.044 199 H CB 0.570 30.360 29.762 0.047 0.000 2.221 199 H HN 0.616 nan 8.280 nan 0.000 0.574 200 G N 0.603 109.453 108.800 0.083 0.000 2.397 200 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.211 200 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.211 200 G C 0.480 175.405 174.900 0.041 0.000 1.077 200 G CA 0.149 45.283 45.100 0.057 0.000 0.649 200 G HN 0.546 nan 8.290 nan 0.000 0.511 201 Q N 1.151 120.989 119.800 0.063 0.000 2.256 201 Q HA 0.695 5.035 4.340 -0.000 0.000 0.232 201 Q C 0.083 176.109 176.000 0.044 0.000 0.965 201 Q CA 0.252 56.086 55.803 0.051 0.000 0.908 201 Q CB 1.456 30.233 28.738 0.064 0.000 1.209 201 Q HN 0.771 nan 8.270 nan 0.000 0.489 202 T N -2.020 112.564 114.554 0.050 0.000 2.916 202 T HA 0.916 5.266 4.350 -0.000 0.000 0.292 202 T C 0.047 174.819 174.700 0.120 0.000 1.064 202 T CA -0.248 61.893 62.100 0.067 0.000 1.011 202 T CB 1.706 70.629 68.868 0.092 0.000 1.152 202 T HN 1.170 nan 8.240 nan 0.000 0.510 203 G N 0.826 109.729 108.800 0.172 0.000 2.317 203 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 203 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 203 G C -1.529 173.593 174.900 0.370 0.000 1.287 203 G CA -1.078 44.168 45.100 0.243 0.000 0.850 203 G HN 0.762 nan 8.290 nan 0.000 0.515 204 M N 0.249 120.115 119.600 0.443 0.000 2.255 204 M HA 0.769 5.249 4.480 -0.000 0.000 0.336 204 M C -0.342 176.457 176.300 0.833 0.000 1.135 204 M CA -1.225 54.456 55.300 0.635 0.000 1.145 204 M CB 0.282 33.255 32.600 0.622 0.000 1.473 204 M HN 0.800 nan 8.290 nan 0.000 0.462 205 F N 0.409 120.594 119.950 0.392 0.000 2.654 205 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 205 F C -3.169 172.249 175.800 -0.636 0.000 1.116 205 F CA -2.638 55.304 58.000 -0.097 0.000 1.017 205 F CB 0.635 39.733 39.000 0.162 0.000 1.285 205 F HN 0.298 nan 8.300 nan 0.000 0.448 206 P HA 0.158 nan 4.420 nan 0.000 0.269 206 P C 0.775 177.526 177.300 -0.916 0.000 1.252 206 P CA 0.054 62.291 63.100 -1.439 0.000 0.780 206 P CB 1.196 32.315 31.700 -0.968 0.000 0.829 207 R N 5.563 125.378 120.500 -1.141 0.000 2.190 207 R HA -0.281 4.058 4.340 -0.000 0.000 0.255 207 R C 1.488 177.358 176.300 -0.716 0.000 1.143 207 R CA 2.407 57.761 56.100 -1.243 0.000 0.965 207 R CB -0.510 28.894 30.300 -1.493 0.000 0.889 207 R HN 0.493 nan 8.270 nan 0.000 0.448 208 N N -0.683 117.684 118.700 -0.555 0.000 2.585 208 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 208 N C 0.509 175.820 175.510 -0.332 0.000 1.102 208 N CA 1.167 53.974 53.050 -0.406 0.000 0.920 208 N CB -0.242 37.994 38.487 -0.418 0.000 0.963 208 N HN 0.462 nan 8.380 nan 0.000 0.447 209 Y N 0.038 120.214 120.300 -0.206 0.000 2.458 209 Y HA 0.385 4.935 4.550 -0.000 0.000 0.256 209 Y C 0.499 176.282 175.900 -0.195 0.000 1.159 209 Y CA -0.256 57.786 58.100 -0.097 0.000 1.261 209 Y CB 0.951 39.491 38.460 0.133 0.000 1.119 209 Y HN -0.156 nan 8.280 nan 0.000 0.524 210 V N 0.154 120.021 119.914 -0.078 0.000 2.525 210 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 210 V C -0.386 175.648 176.094 -0.100 0.000 1.034 210 V CA -0.547 61.714 62.300 -0.065 0.000 0.863 210 V CB 2.018 33.919 31.823 0.129 0.000 0.999 210 V HN 0.013 nan 8.190 nan 0.000 0.423 211 T N 8.921 123.409 114.554 -0.111 0.000 2.799 211 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 211 T C -2.546 172.151 174.700 -0.005 0.000 0.973 211 T CA -1.340 60.718 62.100 -0.069 0.000 1.035 211 T CB 1.574 70.388 68.868 -0.089 0.000 0.932 211 T HN 0.491 nan 8.240 nan 0.000 0.469 212 P HA 0.212 nan 4.420 nan 0.000 0.271 212 P C -1.013 176.333 177.300 0.077 0.000 1.233 212 P CA -0.349 62.800 63.100 0.082 0.000 0.789 212 P CB 0.502 32.252 31.700 0.085 0.000 0.951 213 V N 2.653 122.637 119.914 0.117 0.000 2.326 213 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 213 V C 0.170 176.310 176.094 0.075 0.000 1.015 213 V CA -0.517 61.867 62.300 0.140 0.000 0.823 213 V CB 0.178 32.162 31.823 0.269 0.000 1.009 213 V HN 0.478 nan 8.190 nan 0.000 0.436 214 N N 5.267 123.994 118.700 0.044 0.000 2.497 214 N HA 0.246 4.986 4.740 -0.000 0.000 0.268 214 N C 0.398 175.900 175.510 -0.014 0.000 1.171 214 N CA -0.536 52.522 53.050 0.013 0.000 0.948 214 N CB 0.701 39.194 38.487 0.011 0.000 1.069 214 N HN 0.659 nan 8.380 nan 0.000 0.460 215 R N 1.620 122.103 120.500 -0.028 0.000 2.817 215 R HA -0.051 4.288 4.340 -0.000 0.000 0.264 215 R C -0.252 176.015 176.300 -0.056 0.000 1.009 215 R CA 0.428 56.496 56.100 -0.054 0.000 1.133 215 R CB -0.019 30.250 30.300 -0.052 0.000 1.013 215 R HN 0.840 nan 8.270 nan 0.000 0.453 216 N N -1.078 117.577 118.700 -0.075 0.000 1.899 216 N HA 0.133 4.873 4.740 -0.000 0.000 0.223 216 N C -0.969 174.498 175.510 -0.071 0.000 1.411 216 N CA -0.415 52.594 53.050 -0.068 0.000 0.737 216 N CB 0.820 39.261 38.487 -0.076 0.000 1.100 216 N HN 0.251 nan 8.380 nan 0.000 0.527 217 V N 0.000 119.866 119.914 -0.080 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 217 V CB 0.000 31.769 31.823 -0.091 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556