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 2ik6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPXXXXXXX XXXGDNDPIE VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGXXXXSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.572 174.700 -0.214 0.000 1.109 1 T CA 0.000 61.988 62.100 -0.186 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 2 Y N 2.637 122.967 120.300 0.050 0.000 2.320 2 Y HA 0.626 5.169 4.550 -0.013 0.000 0.334 2 Y C 1.387 177.337 175.900 0.083 0.000 1.055 2 Y CA -0.467 57.669 58.100 0.061 0.000 1.143 2 Y CB 1.337 39.830 38.460 0.055 0.000 1.193 2 Y HN 0.817 nan 8.280 nan 0.000 0.477 3 T N -1.947 112.758 114.554 0.251 0.000 2.724 3 T HA 0.804 5.146 4.350 -0.013 0.000 0.274 3 T C -0.257 174.556 174.700 0.189 0.000 0.984 3 T CA -0.911 61.304 62.100 0.192 0.000 1.024 3 T CB 1.593 70.530 68.868 0.115 0.000 1.320 3 T HN 0.502 nan 8.240 nan 0.000 0.555 4 T N -1.257 113.390 114.554 0.156 0.000 2.908 4 T HA 0.692 5.034 4.350 -0.013 0.000 0.290 4 T C -0.735 174.029 174.700 0.107 0.000 1.034 4 T CA -1.018 61.167 62.100 0.142 0.000 1.010 4 T CB 1.859 70.827 68.868 0.166 0.000 1.068 4 T HN 0.918 nan 8.240 nan 0.000 0.481 5 R N 1.708 122.278 120.500 0.117 0.000 2.409 5 R HA 0.379 4.711 4.340 -0.013 0.000 0.313 5 R C -0.802 175.564 176.300 0.109 0.000 0.953 5 R CA -0.540 55.621 56.100 0.102 0.000 0.849 5 R CB 1.346 31.701 30.300 0.092 0.000 1.171 5 R HN 0.839 nan 8.270 nan 0.000 0.458 6 Q N 5.413 125.255 119.800 0.070 0.000 2.303 6 Q HA 0.323 4.655 4.340 -0.013 0.000 0.257 6 Q C -0.970 175.064 176.000 0.057 0.000 0.941 6 Q CA -0.529 55.296 55.803 0.036 0.000 0.931 6 Q CB 1.128 29.911 28.738 0.075 0.000 1.215 6 Q HN 0.626 nan 8.270 nan 0.000 0.437 7 I N 4.216 124.812 120.570 0.043 0.000 2.336 7 I HA 0.531 4.693 4.170 -0.013 0.000 0.292 7 I C 0.674 176.842 176.117 0.085 0.000 0.991 7 I CA 0.103 61.446 61.300 0.070 0.000 1.227 7 I CB 1.361 39.425 38.000 0.107 0.000 1.366 7 I HN 0.969 nan 8.210 nan 0.000 0.466 8 G N 4.449 113.313 108.800 0.107 0.000 2.782 8 G HA2 0.008 3.960 3.960 -0.013 0.000 0.228 8 G HA3 0.008 3.960 3.960 -0.013 0.000 0.228 8 G C -0.505 174.507 174.900 0.187 0.000 1.372 8 G CA -0.351 44.831 45.100 0.137 0.000 0.862 8 G HN 1.005 nan 8.290 nan 0.000 0.547 9 A N -0.049 122.868 122.820 0.163 0.000 2.309 9 A HA 0.694 5.006 4.320 -0.013 0.000 0.298 9 A C 0.704 178.352 177.584 0.106 0.000 1.165 9 A CA 0.571 52.687 52.037 0.131 0.000 0.821 9 A CB 0.745 19.790 19.000 0.075 0.000 1.102 9 A HN 1.042 nan 8.150 nan 0.000 0.500 10 K N 1.391 121.778 120.400 -0.021 0.000 2.469 10 K HA -0.008 4.304 4.320 -0.013 0.000 0.274 10 K C -0.007 176.448 176.600 -0.241 0.000 0.983 10 K CA 1.055 57.076 56.287 -0.444 0.000 0.974 10 K CB -0.157 32.121 32.500 -0.371 0.000 0.913 10 K HN 0.854 nan 8.250 nan 0.000 0.493 11 N N 0.169 118.680 118.700 -0.315 0.000 2.815 11 N HA -0.211 4.521 4.740 -0.013 0.000 0.249 11 N C -1.172 174.353 175.510 0.025 0.000 1.114 11 N CA 0.919 53.938 53.050 -0.051 0.000 0.717 11 N CB -1.351 37.204 38.487 0.112 0.000 1.074 11 N HN 0.783 nan 8.380 nan 0.000 0.555 12 T N -3.638 110.914 114.554 -0.002 0.000 2.901 12 T HA 0.598 4.940 4.350 -0.013 0.000 0.293 12 T C 0.902 175.644 174.700 0.070 0.000 1.084 12 T CA -1.080 61.053 62.100 0.055 0.000 1.008 12 T CB 1.652 70.565 68.868 0.074 0.000 1.170 12 T HN 0.032 nan 8.240 nan 0.000 0.509 13 L N 0.129 121.391 121.223 0.065 0.000 2.265 13 L HA 0.010 4.342 4.340 -0.013 0.000 0.215 13 L C 2.275 179.193 176.870 0.080 0.000 1.117 13 L CA 1.269 56.145 54.840 0.060 0.000 0.782 13 L CB -0.448 41.639 42.059 0.047 0.000 0.914 13 L HN 0.728 nan 8.230 nan 0.000 0.441 14 E N -1.397 118.862 120.200 0.098 0.000 2.435 14 E HA -0.085 4.257 4.350 -0.013 0.000 0.195 14 E C 0.075 176.754 176.600 0.132 0.000 1.029 14 E CA -0.071 56.388 56.400 0.099 0.000 0.865 14 E CB -0.003 29.751 29.700 0.089 0.000 0.833 14 E HN 0.280 nan 8.360 nan 0.000 0.510 15 Y N 2.406 122.716 120.300 0.016 0.000 2.620 15 Y HA 0.050 4.593 4.550 -0.012 0.000 0.330 15 Y C -0.308 175.587 175.900 -0.008 0.000 1.186 15 Y CA 0.079 58.186 58.100 0.012 0.000 1.467 15 Y CB 0.283 38.744 38.460 0.002 0.000 1.262 15 Y HN -0.265 nan 8.280 nan 0.000 0.550 16 K N 5.114 125.251 120.400 -0.438 0.000 2.498 16 K HA 0.592 4.904 4.320 -0.013 0.000 0.254 16 K C -1.852 174.385 176.600 -0.604 0.000 0.933 16 K CA -1.099 54.887 56.287 -0.501 0.000 0.806 16 K CB 2.532 34.888 32.500 -0.240 0.000 1.301 16 K HN 0.356 nan 8.250 nan 0.000 0.432 17 V N 3.259 122.812 119.914 -0.603 0.000 2.407 17 V HA 0.349 4.461 4.120 -0.013 0.000 0.291 17 V C -1.255 174.650 176.094 -0.316 0.000 1.018 17 V CA -0.816 61.275 62.300 -0.348 0.000 0.842 17 V CB 0.625 32.284 31.823 -0.273 0.000 0.996 17 V HN 0.583 nan 8.190 nan 0.000 0.426 18 Y N 4.121 124.373 120.300 -0.081 0.000 2.352 18 Y HA 0.573 5.113 4.550 -0.017 0.000 0.326 18 Y C 0.501 176.399 175.900 -0.003 0.000 1.166 18 Y CA -0.781 57.299 58.100 -0.034 0.000 1.182 18 Y CB 1.226 39.676 38.460 -0.016 0.000 1.216 18 Y HN 0.431 nan 8.280 nan 0.000 0.474 19 I N 2.743 123.403 120.570 0.149 0.000 2.395 19 I HA 0.175 4.337 4.170 -0.013 0.000 0.289 19 I C -0.236 175.989 176.117 0.180 0.000 1.023 19 I CA -0.221 61.153 61.300 0.124 0.000 1.350 19 I CB 0.812 38.829 38.000 0.029 0.000 1.409 19 I HN 0.588 nan 8.210 nan 0.000 0.507 20 E N 5.553 125.868 120.200 0.192 0.000 2.191 20 E HA 0.356 4.698 4.350 -0.013 0.000 0.274 20 E C -0.789 175.955 176.600 0.239 0.000 0.948 20 E CA -0.960 55.544 56.400 0.173 0.000 0.802 20 E CB 2.210 31.979 29.700 0.116 0.000 1.137 20 E HN 0.331 nan 8.360 nan 0.000 0.397 21 K N 2.771 123.272 120.400 0.168 0.000 2.339 21 K HA 0.099 4.411 4.320 -0.013 0.000 0.264 21 K C -0.969 175.631 176.600 -0.001 0.000 0.986 21 K CA -0.413 55.904 56.287 0.049 0.000 0.866 21 K CB 0.652 33.184 32.500 0.053 0.000 1.103 21 K HN 0.390 nan 8.250 nan 0.000 0.441 22 D N 3.993 124.370 120.400 -0.037 0.000 2.701 22 D HA -0.218 4.414 4.640 -0.013 0.000 0.235 22 D C 0.675 176.977 176.300 0.002 0.000 1.155 22 D CA 1.762 55.748 54.000 -0.023 0.000 0.649 22 D CB -1.153 39.627 40.800 -0.033 0.000 1.050 22 D HN 1.099 nan 8.370 nan 0.000 0.425 23 G N -1.861 106.951 108.800 0.020 0.000 2.199 23 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.254 23 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.254 23 G C 0.409 175.320 174.900 0.018 0.000 0.982 23 G CA 1.046 46.158 45.100 0.020 0.000 0.632 23 G HN 1.026 nan 8.290 nan 0.000 0.529 24 K N 0.758 121.174 120.400 0.026 0.000 2.235 24 K HA 0.809 5.121 4.320 -0.013 0.000 0.266 24 K C -2.518 174.107 176.600 0.041 0.000 0.980 24 K CA -1.538 54.760 56.287 0.018 0.000 0.849 24 K CB 1.038 33.547 32.500 0.015 0.000 1.098 24 K HN 0.137 nan 8.250 nan 0.000 0.445 25 P HA 0.094 nan 4.420 nan 0.000 0.264 25 P C -0.119 177.229 177.300 0.079 0.000 1.193 25 P CA -0.217 62.907 63.100 0.040 0.000 0.763 25 P CB 0.831 32.478 31.700 -0.087 0.000 0.810 26 V N 0.364 120.361 119.914 0.139 0.000 3.126 26 V HA 0.639 4.751 4.120 -0.013 0.000 0.314 26 V C -0.096 176.101 176.094 0.171 0.000 1.138 26 V CA -1.088 61.303 62.300 0.150 0.000 1.034 26 V CB 1.936 33.865 31.823 0.177 0.000 1.075 26 V HN 0.396 nan 8.190 nan 0.000 0.442 27 S N 1.171 116.977 115.700 0.178 0.000 2.488 27 S HA 0.496 4.958 4.470 -0.013 0.000 0.278 27 S C 1.285 175.949 174.600 0.107 0.000 1.259 27 S CA 0.092 58.399 58.200 0.179 0.000 1.061 27 S CB 0.643 64.004 63.200 0.268 0.000 0.910 27 S HN 1.717 nan 8.310 nan 0.000 0.491 28 A N 5.367 128.218 122.820 0.052 0.000 2.121 28 A HA 0.085 4.397 4.320 -0.013 0.000 0.218 28 A C 1.586 179.158 177.584 -0.021 0.000 1.154 28 A CA 0.748 52.769 52.037 -0.027 0.000 0.679 28 A CB -0.535 18.419 19.000 -0.078 0.000 0.795 28 A HN 0.956 nan 8.150 nan 0.000 0.458 29 F N -1.482 118.316 119.950 -0.253 0.000 2.220 29 F HA -0.038 4.479 4.527 -0.017 0.000 0.290 29 F C 2.430 177.990 175.800 -0.400 0.000 1.080 29 F CA 0.889 58.639 58.000 -0.417 0.000 1.318 29 F CB 0.283 38.897 39.000 -0.643 0.000 1.063 29 F HN 0.325 nan 8.300 nan 0.000 0.498 30 H N -1.636 117.573 119.070 0.231 0.000 2.681 30 H HA 0.110 4.656 4.556 -0.017 0.000 0.268 30 H C 0.780 176.235 175.328 0.212 0.000 0.967 30 H CA 0.393 56.599 56.048 0.263 0.000 1.233 30 H CB -0.071 29.860 29.762 0.281 0.000 1.445 30 H HN 0.259 nan 8.280 nan 0.000 0.494 31 D N 0.730 121.281 120.400 0.252 0.000 2.354 31 D HA 0.048 4.680 4.640 -0.013 0.000 0.209 31 D C 0.584 176.972 176.300 0.146 0.000 1.015 31 D CA 0.245 54.374 54.000 0.215 0.000 0.867 31 D CB 0.934 41.862 40.800 0.212 0.000 0.933 31 D HN 0.169 nan 8.370 nan 0.000 0.520 32 I N 2.900 123.495 120.570 0.041 0.000 2.312 32 I HA 0.215 4.377 4.170 -0.013 0.000 0.291 32 I C -2.312 173.779 176.117 -0.044 0.000 1.031 32 I CA -2.786 58.495 61.300 -0.033 0.000 1.293 32 I CB 0.458 38.342 38.000 -0.195 0.000 1.403 32 I HN -0.380 nan 8.210 nan 0.000 0.484 33 P HA 0.018 nan 4.420 nan 0.000 0.267 33 P C 0.947 178.177 177.300 -0.117 0.000 1.205 33 P CA -0.303 62.792 63.100 -0.008 0.000 0.765 33 P CB 0.820 32.566 31.700 0.076 0.000 0.828 34 L N 4.523 125.588 121.223 -0.263 0.000 2.043 34 L HA -0.137 4.195 4.340 -0.013 0.000 0.212 34 L C 0.234 176.834 176.870 -0.451 0.000 1.075 34 L CA 1.866 56.424 54.840 -0.469 0.000 0.752 34 L CB -1.074 40.456 42.059 -0.881 0.000 0.891 34 L HN 0.268 nan 8.230 nan 0.000 0.432 35 Y N -1.060 119.141 120.300 -0.165 0.000 2.341 35 Y HA 0.491 5.033 4.550 -0.013 0.000 0.340 35 Y C 1.121 176.944 175.900 -0.129 0.000 0.997 35 Y CA -0.241 57.733 58.100 -0.210 0.000 1.149 35 Y CB 1.078 39.396 38.460 -0.237 0.000 1.171 35 Y HN 0.054 nan 8.280 nan 0.000 0.494 36 A N 1.623 124.450 122.820 0.011 0.000 1.903 36 A HA -0.032 4.280 4.320 -0.013 0.000 0.213 36 A C 0.329 177.907 177.584 -0.010 0.000 1.185 36 A CA 1.454 53.500 52.037 0.016 0.000 0.628 36 A CB 0.066 19.070 19.000 0.007 0.000 0.830 36 A HN 0.633 nan 8.150 nan 0.000 0.446 37 D N -1.309 119.056 120.400 -0.059 0.000 2.330 37 D HA 0.194 4.826 4.640 -0.013 0.000 0.249 37 D C 0.493 176.681 176.300 -0.186 0.000 1.306 37 D CA -0.406 53.534 54.000 -0.099 0.000 0.956 37 D CB 0.774 41.519 40.800 -0.092 0.000 1.261 37 D HN 0.149 nan 8.370 nan 0.000 0.544 38 K N 1.149 121.393 120.400 -0.261 0.000 2.063 38 K HA -0.194 4.118 4.320 -0.013 0.000 0.208 38 K C 1.577 177.922 176.600 -0.424 0.000 1.048 38 K CA 1.485 57.418 56.287 -0.590 0.000 0.928 38 K CB 0.308 32.363 32.500 -0.741 0.000 0.713 38 K HN 0.255 nan 8.250 nan 0.000 0.442 39 E N 0.797 120.836 120.200 -0.268 0.000 2.085 39 E HA -0.151 4.191 4.350 -0.013 0.000 0.194 39 E C 1.042 177.542 176.600 -0.166 0.000 0.994 39 E CA 1.533 57.819 56.400 -0.190 0.000 0.801 39 E CB -0.228 29.392 29.700 -0.133 0.000 0.743 39 E HN 0.463 nan 8.360 nan 0.000 0.453 40 N N 0.536 119.136 118.700 -0.167 0.000 2.235 40 N HA 0.090 4.822 4.740 -0.013 0.000 0.209 40 N C -0.225 175.177 175.510 -0.181 0.000 1.122 40 N CA 0.256 53.223 53.050 -0.139 0.000 0.845 40 N CB 0.311 38.736 38.487 -0.103 0.000 1.004 40 N HN 0.271 nan 8.380 nan 0.000 0.499 41 N N 1.063 119.599 118.700 -0.274 0.000 2.727 41 N HA -0.166 4.566 4.740 -0.013 0.000 0.249 41 N C -0.844 174.292 175.510 -0.624 0.000 1.048 41 N CA 0.699 53.480 53.050 -0.449 0.000 0.714 41 N CB -0.957 37.398 38.487 -0.221 0.000 0.959 41 N HN 0.268 nan 8.380 nan 0.000 0.544 42 I N 1.027 121.315 120.570 -0.469 0.000 2.312 42 I HA 0.307 4.469 4.170 -0.013 0.000 0.291 42 I C 0.780 176.635 176.117 -0.438 0.000 1.031 42 I CA -0.380 60.718 61.300 -0.337 0.000 1.293 42 I CB -0.311 37.602 38.000 -0.143 0.000 1.403 42 I HN -0.100 nan 8.210 nan 0.000 0.484 43 F N 4.385 124.276 119.950 -0.097 0.000 2.432 43 F HA 0.399 4.918 4.527 -0.013 0.000 0.329 43 F C 0.963 176.708 175.800 -0.091 0.000 1.076 43 F CA -0.718 57.136 58.000 -0.243 0.000 1.018 43 F CB 0.726 39.388 39.000 -0.564 0.000 1.201 43 F HN 0.345 nan 8.300 nan 0.000 0.489 44 N N 2.762 121.511 118.700 0.081 0.000 2.444 44 N HA 0.242 4.974 4.740 -0.013 0.000 0.271 44 N C -0.763 174.836 175.510 0.148 0.000 1.069 44 N CA -0.165 52.922 53.050 0.063 0.000 0.965 44 N CB 1.346 39.822 38.487 -0.019 0.000 1.092 44 N HN 0.639 nan 8.380 nan 0.000 0.476 45 M N 2.535 122.188 119.600 0.089 0.000 2.268 45 M HA 0.311 4.783 4.480 -0.013 0.000 0.344 45 M C -1.210 175.008 176.300 -0.136 0.000 1.106 45 M CA -0.796 54.496 55.300 -0.013 0.000 1.010 45 M CB 1.093 33.631 32.600 -0.103 0.000 1.649 45 M HN 0.031 nan 8.290 nan 0.000 0.443 46 V N 5.978 125.783 119.914 -0.183 0.000 2.385 46 V HA 0.222 4.334 4.120 -0.013 0.000 0.269 46 V C -0.090 175.859 176.094 -0.241 0.000 1.043 46 V CA -0.630 61.541 62.300 -0.216 0.000 0.906 46 V CB 0.996 32.695 31.823 -0.206 0.000 0.995 46 V HN 0.667 nan 8.190 nan 0.000 0.467 47 V N 5.555 125.322 119.914 -0.244 0.000 2.530 47 V HA 0.185 4.297 4.120 -0.013 0.000 0.282 47 V C 0.937 176.921 176.094 -0.184 0.000 1.048 47 V CA 0.106 62.265 62.300 -0.235 0.000 0.997 47 V CB 1.147 32.810 31.823 -0.266 0.000 0.987 47 V HN 0.985 nan 8.190 nan 0.000 0.477 48 E N 3.894 124.002 120.200 -0.154 0.000 2.175 48 E HA 0.332 4.674 4.350 -0.013 0.000 0.195 48 E C -0.144 176.403 176.600 -0.089 0.000 0.934 48 E CA 0.402 56.742 56.400 -0.100 0.000 0.870 48 E CB 0.643 30.302 29.700 -0.068 0.000 0.838 48 E HN 0.571 nan 8.360 nan 0.000 0.474 49 I N 2.357 122.853 120.570 -0.125 0.000 2.468 49 I HA 0.279 4.441 4.170 -0.013 0.000 0.285 49 I C -2.640 173.374 176.117 -0.171 0.000 1.039 49 I CA -2.681 58.495 61.300 -0.206 0.000 1.074 49 I CB 2.158 39.844 38.000 -0.524 0.000 1.228 49 I HN -0.221 nan 8.210 nan 0.000 0.436 50 P HA 0.113 nan 4.420 nan 0.000 0.271 50 P C -0.434 176.791 177.300 -0.125 0.000 1.218 50 P CA -0.457 62.590 63.100 -0.089 0.000 0.780 50 P CB 0.540 32.231 31.700 -0.014 0.000 0.901 51 R N 2.849 123.228 120.500 -0.203 0.000 2.583 51 R HA -0.102 4.230 4.340 -0.013 0.000 0.274 51 R C -0.065 176.106 176.300 -0.216 0.000 0.998 51 R CA 0.525 56.394 56.100 -0.385 0.000 1.081 51 R CB -0.277 29.578 30.300 -0.741 0.000 0.940 51 R HN 0.540 nan 8.270 nan 0.000 0.413 52 W N 0.621 121.861 121.300 -0.100 0.000 2.525 52 W HA -0.245 4.407 4.660 -0.013 0.000 0.288 52 W C 0.008 176.329 176.519 -0.330 0.000 1.125 52 W CA 0.968 58.165 57.345 -0.248 0.000 0.538 52 W CB -2.812 26.570 29.460 -0.129 0.000 2.165 52 W HN 0.706 nan 8.180 nan 0.000 1.258 53 T N -2.581 111.991 114.554 0.029 0.000 2.948 53 T HA 0.627 4.969 4.350 -0.013 0.000 0.285 53 T C 0.974 175.767 174.700 0.156 0.000 1.019 53 T CA -0.138 61.990 62.100 0.048 0.000 1.013 53 T CB 2.326 71.222 68.868 0.048 0.000 1.117 53 T HN -0.012 nan 8.240 nan 0.000 0.533 54 N N -0.252 118.574 118.700 0.210 0.000 2.445 54 N HA 0.191 4.923 4.740 -0.013 0.000 0.204 54 N C 0.707 176.431 175.510 0.357 0.000 1.098 54 N CA 0.009 53.261 53.050 0.335 0.000 0.859 54 N CB 0.319 39.008 38.487 0.336 0.000 1.249 54 N HN 0.866 nan 8.380 nan 0.000 0.462 55 A N 2.230 125.214 122.820 0.272 0.000 2.545 55 A HA -0.012 4.300 4.320 -0.013 0.000 0.253 55 A C 0.636 178.175 177.584 -0.074 0.000 1.074 55 A CA 0.357 52.360 52.037 -0.056 0.000 0.760 55 A CB 0.111 19.043 19.000 -0.113 0.000 1.005 55 A HN -0.066 nan 8.150 nan 0.000 0.506 56 K N 4.250 124.585 120.400 -0.109 0.000 2.150 56 K HA 0.284 4.596 4.320 -0.013 0.000 0.261 56 K C -0.817 175.745 176.600 -0.065 0.000 1.127 56 K CA 0.237 56.511 56.287 -0.021 0.000 0.989 56 K CB -0.466 32.069 32.500 0.058 0.000 1.475 56 K HN 0.692 nan 8.250 nan 0.000 0.391 57 L N 3.831 125.010 121.223 -0.074 0.000 2.325 57 L HA 0.420 4.752 4.340 -0.013 0.000 0.279 57 L C 0.517 177.374 176.870 -0.022 0.000 1.054 57 L CA -0.461 54.364 54.840 -0.026 0.000 0.804 57 L CB 1.113 43.182 42.059 0.016 0.000 1.200 57 L HN 0.516 nan 8.230 nan 0.000 0.436 58 E N 2.664 122.851 120.200 -0.022 0.000 2.372 58 E HA 0.388 4.730 4.350 -0.013 0.000 0.279 58 E C -1.051 175.500 176.600 -0.082 0.000 0.946 58 E CA -0.926 55.451 56.400 -0.038 0.000 0.769 58 E CB 1.932 31.628 29.700 -0.007 0.000 1.230 58 E HN 0.400 nan 8.360 nan 0.000 0.442 59 I N 2.064 122.558 120.570 -0.127 0.000 2.828 59 I HA -0.063 4.099 4.170 -0.013 0.000 0.292 59 I C 0.634 176.671 176.117 -0.134 0.000 1.206 59 I CA 0.961 62.162 61.300 -0.165 0.000 1.420 59 I CB 0.429 38.280 38.000 -0.247 0.000 1.368 59 I HN 0.511 nan 8.210 nan 0.000 0.556 60 T N 6.421 120.916 114.554 -0.098 0.000 2.767 60 T HA 0.213 4.555 4.350 -0.013 0.000 0.288 60 T C 1.000 175.706 174.700 0.010 0.000 0.963 60 T CA -0.617 61.456 62.100 -0.044 0.000 1.019 60 T CB 0.690 69.537 68.868 -0.035 0.000 0.923 60 T HN 0.597 nan 8.240 nan 0.000 0.468 61 K N 2.631 123.060 120.400 0.049 0.000 2.288 61 K HA -0.031 4.281 4.320 -0.013 0.000 0.201 61 K C 1.760 178.455 176.600 0.159 0.000 1.048 61 K CA 1.145 57.536 56.287 0.174 0.000 0.956 61 K CB 0.241 32.864 32.500 0.204 0.000 0.746 61 K HN 0.824 nan 8.250 nan 0.000 0.461 62 E N 0.885 121.142 120.200 0.095 0.000 2.474 62 E HA 0.052 4.394 4.350 -0.013 0.000 0.195 62 E C -0.369 176.271 176.600 0.066 0.000 1.039 62 E CA -0.018 56.428 56.400 0.078 0.000 0.881 62 E CB 0.327 30.063 29.700 0.060 0.000 0.970 62 E HN 0.162 nan 8.360 nan 0.000 0.486 63 E N 1.173 121.413 120.200 0.066 0.000 2.207 63 E HA 0.232 4.574 4.350 -0.013 0.000 0.270 63 E C -0.868 175.790 176.600 0.097 0.000 0.927 63 E CA -0.861 55.578 56.400 0.066 0.000 0.799 63 E CB 1.801 31.524 29.700 0.039 0.000 1.172 63 E HN -0.035 nan 8.360 nan 0.000 0.404 64 T N 3.092 117.711 114.554 0.109 0.000 2.908 64 T HA 0.030 4.372 4.350 -0.013 0.000 0.301 64 T C 1.118 175.934 174.700 0.195 0.000 1.019 64 T CA 0.304 62.481 62.100 0.129 0.000 1.152 64 T CB -0.058 68.868 68.868 0.096 0.000 0.966 64 T HN 0.552 nan 8.240 nan 0.000 0.540 65 L N 1.724 123.063 121.223 0.193 0.000 4.884 65 L HA -0.301 4.031 4.340 -0.013 0.000 0.430 65 L C 0.488 177.457 176.870 0.165 0.000 1.087 65 L CA 0.268 55.243 54.840 0.225 0.000 1.033 65 L CB -1.776 40.453 42.059 0.283 0.000 2.030 65 L HN 0.911 nan 8.230 nan 0.000 0.762 66 N N -1.925 116.841 118.700 0.110 0.000 2.696 66 N HA -0.112 4.620 4.740 -0.013 0.000 0.256 66 N C -1.940 173.502 175.510 -0.113 0.000 1.031 66 N CA 0.940 54.010 53.050 0.032 0.000 0.730 66 N CB -0.970 37.582 38.487 0.109 0.000 0.894 66 N HN 0.422 nan 8.380 nan 0.000 0.544 67 P HA 0.162 nan 4.420 nan 0.000 0.272 67 P C 0.649 177.744 177.300 -0.342 0.000 1.230 67 P CA -0.167 62.597 63.100 -0.561 0.000 0.788 67 P CB 0.848 31.871 31.700 -1.128 0.000 0.949 68 I N 2.528 122.904 120.570 -0.324 0.000 2.416 68 I HA 0.227 4.389 4.170 -0.013 0.000 0.288 68 I C 0.931 176.913 176.117 -0.225 0.000 1.051 68 I CA -0.171 61.001 61.300 -0.215 0.000 1.375 68 I CB -0.045 37.860 38.000 -0.157 0.000 1.407 68 I HN 0.293 nan 8.210 nan 0.000 0.516 69 I N 2.587 123.092 120.570 -0.108 0.000 3.145 69 I HA 0.497 4.659 4.170 -0.013 0.000 0.313 69 I C -0.718 175.430 176.117 0.052 0.000 1.122 69 I CA -1.100 60.186 61.300 -0.023 0.000 0.987 69 I CB 1.857 39.829 38.000 -0.047 0.000 1.236 69 I HN 0.474 nan 8.210 nan 0.000 0.453 70 Q N 2.111 121.965 119.800 0.091 0.000 2.288 70 Q HA 0.139 4.471 4.340 -0.013 0.000 0.258 70 Q C -0.684 175.292 176.000 -0.039 0.000 0.957 70 Q CA -0.305 55.490 55.803 -0.012 0.000 0.919 70 Q CB 0.889 29.573 28.738 -0.091 0.000 1.185 70 Q HN 0.657 nan 8.270 nan 0.000 0.408 71 D N 1.772 122.141 120.400 -0.051 0.000 2.400 71 D HA 0.069 4.701 4.640 -0.013 0.000 0.238 71 D C -0.825 175.444 176.300 -0.053 0.000 1.157 71 D CA 0.539 54.518 54.000 -0.035 0.000 0.889 71 D CB 0.779 41.571 40.800 -0.014 0.000 1.199 71 D HN 0.579 nan 8.370 nan 0.000 0.436 72 T N -0.453 114.086 114.554 -0.025 0.000 2.903 72 T HA 0.587 4.929 4.350 -0.013 0.000 0.299 72 T C -0.686 174.011 174.700 -0.005 0.000 1.093 72 T CA -1.150 60.939 62.100 -0.018 0.000 1.002 72 T CB 1.652 70.517 68.868 -0.005 0.000 1.127 72 T HN 0.324 nan 8.240 nan 0.000 0.488 73 K N 0.915 121.315 120.400 -0.000 0.000 2.545 73 K HA 0.433 4.745 4.320 -0.013 0.000 0.252 73 K C -0.619 175.985 176.600 0.008 0.000 0.948 73 K CA -0.733 55.555 56.287 0.002 0.000 0.827 73 K CB 0.619 33.117 32.500 -0.004 0.000 1.128 73 K HN 0.740 nan 8.250 nan 0.000 0.429 74 K N 2.942 123.347 120.400 0.008 0.000 3.156 74 K HA -0.268 4.044 4.320 -0.013 0.000 0.266 74 K C 0.501 177.110 176.600 0.016 0.000 0.966 74 K CA 0.759 57.053 56.287 0.011 0.000 0.719 74 K CB -1.646 30.860 32.500 0.009 0.000 1.333 74 K HN 1.168 nan 8.250 nan 0.000 0.468 75 G N -0.710 108.100 108.800 0.016 0.000 2.225 75 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.254 75 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.254 75 G C -0.124 174.791 174.900 0.025 0.000 0.988 75 G CA 0.445 45.557 45.100 0.020 0.000 0.625 75 G HN 0.190 nan 8.290 nan 0.000 0.527 76 K N 0.623 121.038 120.400 0.026 0.000 2.206 76 K HA 0.575 4.887 4.320 -0.013 0.000 0.264 76 K C 0.723 177.340 176.600 0.028 0.000 0.967 76 K CA -0.773 55.538 56.287 0.040 0.000 0.844 76 K CB 1.754 34.284 32.500 0.049 0.000 1.099 76 K HN 0.268 nan 8.250 nan 0.000 0.441 77 L N 2.635 123.878 121.223 0.033 0.000 2.540 77 L HA 0.091 4.423 4.340 -0.013 0.000 0.276 77 L C 1.079 177.900 176.870 -0.083 0.000 1.212 77 L CA 0.251 55.055 54.840 -0.060 0.000 0.893 77 L CB 0.085 42.097 42.059 -0.079 0.000 1.138 77 L HN 0.341 nan 8.230 nan 0.000 0.491 78 R N 3.485 123.870 120.500 -0.192 0.000 2.265 78 R HA 0.450 4.782 4.340 -0.013 0.000 0.319 78 R C -1.507 174.629 176.300 -0.272 0.000 1.006 78 R CA -0.413 55.618 56.100 -0.114 0.000 0.880 78 R CB 0.591 30.858 30.300 -0.056 0.000 1.077 78 R HN 0.336 nan 8.270 nan 0.000 0.454 79 F N 3.565 123.544 119.950 0.049 0.000 2.493 79 F HA 0.295 4.815 4.527 -0.010 0.000 0.329 79 F C 0.065 175.909 175.800 0.074 0.000 1.126 79 F CA -0.986 57.059 58.000 0.074 0.000 0.937 79 F CB 1.958 40.997 39.000 0.065 0.000 1.146 79 F HN 0.108 nan 8.300 nan 0.000 0.442 80 V N 4.877 124.962 119.914 0.286 0.000 2.637 80 V HA 0.206 4.318 4.120 -0.013 0.000 0.296 80 V C 0.492 176.678 176.094 0.154 0.000 1.046 80 V CA -0.583 61.824 62.300 0.179 0.000 1.066 80 V CB 0.278 32.227 31.823 0.211 0.000 0.968 80 V HN 0.562 nan 8.190 nan 0.000 0.483 81 R N 3.118 123.634 120.500 0.028 0.000 2.577 81 R HA 0.315 4.647 4.340 -0.013 0.000 0.269 81 R C -0.157 176.234 176.300 0.152 0.000 1.084 81 R CA -0.694 55.448 56.100 0.070 0.000 1.163 81 R CB 0.139 30.329 30.300 -0.185 0.000 1.100 81 R HN 0.600 nan 8.270 nan 0.000 0.547 82 N N 0.539 119.433 118.700 0.323 0.000 2.430 82 N HA 0.107 4.839 4.740 -0.013 0.000 0.265 82 N C -0.736 175.100 175.510 0.543 0.000 1.100 82 N CA 0.046 53.343 53.050 0.413 0.000 0.961 82 N CB 0.739 39.419 38.487 0.320 0.000 1.075 82 N HN 0.351 nan 8.380 nan 0.000 0.478 83 C N 3.695 123.250 119.300 0.426 0.000 2.291 83 C HA 0.278 4.730 4.460 -0.013 0.000 0.322 83 C C 0.523 175.656 174.990 0.237 0.000 1.205 83 C CA -1.203 57.972 59.018 0.262 0.000 1.495 83 C CB -1.368 26.401 27.740 0.048 0.000 2.127 83 C HN 0.656 nan 8.230 nan 0.000 0.452 84 F N 7.053 126.783 119.950 -0.367 0.000 2.623 84 F HA 0.189 4.708 4.527 -0.013 0.000 0.383 84 F C -0.978 174.565 175.800 -0.428 0.000 1.077 84 F CA -0.960 56.492 58.000 -0.914 0.000 1.268 84 F CB 0.883 38.755 39.000 -1.879 0.000 1.053 84 F HN 0.474 nan 8.300 nan 0.000 0.571 85 P HA 0.054 nan 4.420 nan 0.000 0.261 85 P C -0.966 176.092 177.300 -0.404 0.000 1.352 85 P CA 0.237 62.422 63.100 -1.525 0.000 0.891 85 P CB -0.244 30.618 31.700 -1.397 0.000 1.383 86 H N -0.324 118.862 119.070 0.193 0.000 2.511 86 H HA 0.271 4.819 4.556 -0.013 0.000 0.346 86 H C 0.171 175.810 175.328 0.517 0.000 1.128 86 H CA -0.137 56.126 56.048 0.359 0.000 1.342 86 H CB 0.567 30.568 29.762 0.399 0.000 1.470 86 H HN 0.096 nan 8.280 nan 0.000 0.546 87 H N 2.171 121.461 119.070 0.368 0.000 2.638 87 H HA 0.328 4.876 4.556 -0.013 0.000 0.303 87 H C 0.764 176.306 175.328 0.357 0.000 1.034 87 H CA -0.147 56.017 56.048 0.194 0.000 1.225 87 H CB -0.026 29.686 29.762 -0.084 0.000 1.394 87 H HN 1.016 nan 8.280 nan 0.000 0.477 88 G N 3.410 112.365 108.800 0.257 0.000 2.582 88 G HA2 -0.374 3.578 3.960 -0.013 0.000 0.288 88 G HA3 -0.374 3.578 3.960 -0.013 0.000 0.288 88 G C -0.729 174.346 174.900 0.293 0.000 1.247 88 G CA 0.234 45.468 45.100 0.223 0.000 0.972 88 G HN 0.643 nan 8.290 nan 0.000 0.557 89 Y N 0.920 121.222 120.300 0.002 0.000 2.425 89 Y HA 0.399 4.941 4.550 -0.014 0.000 0.331 89 Y C 1.917 177.486 175.900 -0.552 0.000 1.157 89 Y CA 0.538 58.364 58.100 -0.457 0.000 1.372 89 Y CB 0.779 38.977 38.460 -0.436 0.000 1.253 89 Y HN 0.603 nan 8.280 nan 0.000 0.536 90 I N -0.887 119.162 120.570 -0.869 0.000 3.883 90 I HA 0.262 4.424 4.170 -0.013 0.000 0.326 90 I C -0.476 175.107 176.117 -0.891 0.000 1.283 90 I CA 0.061 60.908 61.300 -0.756 0.000 1.161 90 I CB -0.178 37.418 38.000 -0.673 0.000 1.012 90 I HN 0.490 nan 8.210 nan 0.000 0.421 91 H N -0.053 118.787 119.070 -0.382 0.000 2.797 91 H HA 0.449 4.997 4.556 -0.013 0.000 0.372 91 H C -0.815 174.372 175.328 -0.234 0.000 1.168 91 H CA -0.924 54.959 56.048 -0.275 0.000 1.163 91 H CB 0.635 30.303 29.762 -0.157 0.000 1.778 91 H HN 0.013 nan 8.280 nan 0.000 0.551 92 N N 0.896 119.540 118.700 -0.095 0.000 2.452 92 N HA 0.042 4.774 4.740 -0.013 0.000 0.266 92 N C -1.376 174.103 175.510 -0.052 0.000 1.209 92 N CA 0.096 53.082 53.050 -0.108 0.000 0.929 92 N CB 0.587 38.990 38.487 -0.139 0.000 1.063 92 N HN 0.401 nan 8.380 nan 0.000 0.472 93 Y N 1.733 121.902 120.300 -0.218 0.000 2.376 93 Y HA 0.664 5.205 4.550 -0.015 0.000 0.340 93 Y C 0.299 176.049 175.900 -0.250 0.000 0.965 93 Y CA -0.311 57.659 58.100 -0.217 0.000 1.078 93 Y CB 1.219 39.528 38.460 -0.251 0.000 1.193 93 Y HN 0.562 nan 8.280 nan 0.000 0.452 94 G N 2.149 110.553 108.800 -0.661 0.000 2.578 94 G HA2 0.679 4.631 3.960 -0.013 0.000 0.302 94 G HA3 0.679 4.631 3.960 -0.013 0.000 0.302 94 G C -2.066 172.463 174.900 -0.619 0.000 1.243 94 G CA -0.366 44.430 45.100 -0.507 0.000 0.843 94 G HN 0.951 nan 8.290 nan 0.000 0.486 95 A N -1.059 121.477 122.820 -0.472 0.000 2.498 95 A HA 0.777 5.089 4.320 -0.013 0.000 0.298 95 A C -1.713 175.648 177.584 -0.372 0.000 1.075 95 A CA -0.585 51.190 52.037 -0.437 0.000 0.714 95 A CB 1.351 20.157 19.000 -0.322 0.000 1.299 95 A HN 0.631 nan 8.150 nan 0.000 0.407 96 F N 2.475 122.258 119.950 -0.279 0.000 2.424 96 F HA 0.422 4.939 4.527 -0.016 0.000 0.356 96 F C -1.716 173.939 175.800 -0.242 0.000 1.110 96 F CA -2.347 55.485 58.000 -0.280 0.000 1.161 96 F CB 0.980 39.772 39.000 -0.347 0.000 1.115 96 F HN 0.286 nan 8.300 nan 0.000 0.507 97 P HA 0.048 nan 4.420 nan 0.000 0.274 97 P C -0.770 176.370 177.300 -0.266 0.000 1.237 97 P CA -0.048 62.979 63.100 -0.121 0.000 0.793 97 P CB 0.739 32.352 31.700 -0.144 0.000 0.977 98 Q N -2.511 116.984 119.800 -0.508 0.000 2.494 98 Q HA -0.139 4.193 4.340 -0.013 0.000 0.272 98 Q C -0.168 175.554 176.000 -0.463 0.000 1.145 98 Q CA 1.081 56.044 55.803 -1.401 0.000 0.943 98 Q CB -2.546 25.417 28.738 -1.292 0.000 1.338 98 Q HN 0.806 nan 8.270 nan 0.000 0.492 99 T N -3.258 111.294 114.554 -0.003 0.000 2.907 99 T HA 0.706 5.048 4.350 -0.013 0.000 0.292 99 T C -1.352 173.708 174.700 0.599 0.000 1.043 99 T CA -0.729 61.552 62.100 0.301 0.000 1.003 99 T CB 2.328 71.292 68.868 0.161 0.000 1.084 99 T HN 0.336 nan 8.240 nan 0.000 0.483 100 W N 1.792 123.299 121.300 0.345 0.000 3.544 100 W HA 0.418 5.085 4.660 0.013 0.000 0.326 100 W C -1.504 175.157 176.519 0.236 0.000 1.137 100 W CA -0.917 56.644 57.345 0.360 0.000 1.252 100 W CB 1.319 31.057 29.460 0.462 0.000 1.302 100 W HN 0.869 nan 8.180 nan 0.000 0.467 101 E N 4.040 124.136 120.200 -0.172 0.000 1.932 101 E HA -0.005 4.337 4.350 -0.013 0.000 0.275 101 E C -0.308 175.782 176.600 -0.850 0.000 1.159 101 E CA -0.136 56.078 56.400 -0.310 0.000 0.905 101 E CB 0.609 30.262 29.700 -0.079 0.000 1.059 101 E HN 0.191 nan 8.360 nan 0.000 0.400 102 D N 5.241 125.036 120.400 -1.008 0.000 2.382 102 D HA 0.047 4.679 4.640 -0.013 0.000 0.259 102 D C -1.854 174.105 176.300 -0.569 0.000 1.224 102 D CA -1.391 51.820 54.000 -1.316 0.000 0.894 102 D CB 0.739 41.079 40.800 -0.765 0.000 1.127 102 D HN 0.187 nan 8.370 nan 0.000 0.487 115 D N 1.242 121.609 120.400 -0.055 0.000 2.339 115 D HA 0.074 4.706 4.640 -0.013 0.000 0.217 115 D C 1.041 177.359 176.300 0.030 0.000 1.050 115 D CA -0.125 53.865 54.000 -0.016 0.000 0.856 115 D CB 0.216 41.011 40.800 -0.009 0.000 0.922 115 D HN 0.462 nan 8.370 nan 0.000 0.518 116 N N -0.440 118.265 118.700 0.008 0.000 2.948 116 N HA -0.149 4.583 4.740 -0.013 0.000 0.239 116 N C -1.367 174.375 175.510 0.387 0.000 0.954 116 N CA 1.094 54.262 53.050 0.197 0.000 0.941 116 N CB -0.970 37.656 38.487 0.231 0.000 1.101 116 N HN 0.324 nan 8.380 nan 0.000 0.579 117 D N -0.774 119.763 120.400 0.228 0.000 2.450 117 D HA 0.465 5.097 4.640 -0.013 0.000 0.238 117 D C -2.415 174.002 176.300 0.195 0.000 1.020 117 D CA -1.178 52.933 54.000 0.186 0.000 1.010 117 D CB 1.514 42.348 40.800 0.057 0.000 1.342 117 D HN -0.028 nan 8.370 nan 0.000 0.530 118 P HA 0.132 nan 4.420 nan 0.000 0.271 118 P C 0.086 177.383 177.300 -0.004 0.000 1.233 118 P CA -0.304 62.813 63.100 0.029 0.000 0.789 118 P CB 0.883 32.463 31.700 -0.200 0.000 0.951 119 I N 0.745 121.326 120.570 0.017 0.000 2.634 119 I HA 0.028 4.190 4.170 -0.013 0.000 0.284 119 I C 0.581 176.579 176.117 -0.197 0.000 1.124 119 I CA -0.039 61.248 61.300 -0.021 0.000 1.417 119 I CB 0.459 38.477 38.000 0.030 0.000 1.396 119 I HN 0.317 nan 8.210 nan 0.000 0.571 120 E N 4.977 125.033 120.200 -0.240 0.000 2.250 120 E HA 0.537 4.879 4.350 -0.013 0.000 0.269 120 E C -1.297 174.958 176.600 -0.574 0.000 1.018 120 E CA -0.665 55.461 56.400 -0.458 0.000 0.873 120 E CB 2.051 31.495 29.700 -0.425 0.000 1.134 120 E HN 0.343 nan 8.360 nan 0.000 0.403 121 V N 2.838 122.293 119.914 -0.764 0.000 2.577 121 V HA 0.288 4.400 4.120 -0.013 0.000 0.303 121 V C -0.815 174.923 176.094 -0.595 0.000 1.042 121 V CA -0.771 61.087 62.300 -0.737 0.000 0.872 121 V CB 1.278 32.507 31.823 -0.990 0.000 0.998 121 V HN 0.489 nan 8.190 nan 0.000 0.423 122 L N 3.981 124.930 121.223 -0.457 0.000 2.277 122 L HA 0.559 4.891 4.340 -0.013 0.000 0.284 122 L C 0.179 176.856 176.870 -0.322 0.000 1.028 122 L CA -0.196 54.396 54.840 -0.413 0.000 0.835 122 L CB 1.148 42.800 42.059 -0.679 0.000 1.215 122 L HN 0.588 nan 8.230 nan 0.000 0.425 123 E N 4.775 124.836 120.200 -0.232 0.000 2.146 123 E HA 0.174 4.516 4.350 -0.013 0.000 0.282 123 E C 0.403 176.917 176.600 -0.143 0.000 0.989 123 E CA -0.329 55.961 56.400 -0.184 0.000 0.799 123 E CB 1.732 31.330 29.700 -0.170 0.000 1.088 123 E HN 0.719 nan 8.360 nan 0.000 0.397 124 I N 1.573 122.035 120.570 -0.180 0.000 3.928 124 I HA 0.396 4.558 4.170 -0.013 0.000 0.335 124 I C 0.789 176.823 176.117 -0.137 0.000 1.325 124 I CA -0.597 60.565 61.300 -0.230 0.000 1.107 124 I CB 0.413 38.103 38.000 -0.517 0.000 1.014 124 I HN 0.277 nan 8.210 nan 0.000 0.400 125 G N 1.956 110.726 108.800 -0.050 0.000 2.634 125 G HA2 0.112 4.064 3.960 -0.013 0.000 0.255 125 G HA3 0.112 4.064 3.960 -0.013 0.000 0.255 125 G C 0.783 175.723 174.900 0.066 0.000 1.205 125 G CA 0.218 45.355 45.100 0.061 0.000 0.884 125 G HN 0.610 nan 8.290 nan 0.000 0.549 126 E N -0.976 119.282 120.200 0.097 0.000 2.106 126 E HA -0.069 4.273 4.350 -0.013 0.000 0.192 126 E C 0.644 177.265 176.600 0.034 0.000 0.984 126 E CA 0.978 57.425 56.400 0.078 0.000 0.806 126 E CB -0.301 29.450 29.700 0.085 0.000 0.750 126 E HN 0.251 nan 8.360 nan 0.000 0.458 127 T N 1.938 116.507 114.554 0.026 0.000 2.832 127 T HA 0.303 4.645 4.350 -0.013 0.000 0.296 127 T C 0.289 174.982 174.700 -0.012 0.000 0.968 127 T CA -0.444 61.672 62.100 0.026 0.000 1.107 127 T CB 0.799 69.691 68.868 0.039 0.000 0.916 127 T HN 0.090 nan 8.240 nan 0.000 0.517 128 I N 3.001 123.571 120.570 0.001 0.000 2.533 128 I HA 0.308 4.470 4.170 -0.013 0.000 0.284 128 I C 0.995 177.124 176.117 0.019 0.000 1.109 128 I CA -0.357 60.928 61.300 -0.024 0.000 1.412 128 I CB 0.478 38.493 38.000 0.025 0.000 1.396 128 I HN 0.668 nan 8.210 nan 0.000 0.543 129 A N 6.864 129.670 122.820 -0.025 0.000 2.240 129 A HA 0.635 4.947 4.320 -0.013 0.000 0.292 129 A C -0.815 176.798 177.584 0.049 0.000 1.121 129 A CA -0.220 51.799 52.037 -0.031 0.000 0.851 129 A CB 0.541 19.456 19.000 -0.141 0.000 1.167 129 A HN 0.686 nan 8.150 nan 0.000 0.503 130 Y N -2.447 117.844 120.300 -0.015 0.000 2.485 130 Y HA 0.650 5.192 4.550 -0.013 0.000 0.345 130 Y C 0.012 175.908 175.900 -0.006 0.000 0.998 130 Y CA -0.988 57.113 58.100 0.001 0.000 1.059 130 Y CB 0.421 38.892 38.460 0.019 0.000 1.234 130 Y HN 0.439 nan 8.280 nan 0.000 0.461 131 T N 3.039 117.676 114.554 0.137 0.000 2.867 131 T HA 0.375 4.717 4.350 -0.013 0.000 0.297 131 T C 1.122 175.867 174.700 0.075 0.000 0.989 131 T CA 1.563 63.702 62.100 0.063 0.000 1.159 131 T CB -0.024 68.927 68.868 0.139 0.000 0.928 131 T HN 1.467 nan 8.240 nan 0.000 0.538 132 G N 2.885 111.650 108.800 -0.058 0.000 2.175 132 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.244 132 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.244 132 G C 0.133 174.952 174.900 -0.134 0.000 0.982 132 G CA 0.130 45.198 45.100 -0.054 0.000 0.641 132 G HN 0.814 nan 8.290 nan 0.000 0.527 133 Q N 0.506 120.048 119.800 -0.431 0.000 2.330 133 Q HA 0.417 4.749 4.340 -0.013 0.000 0.279 133 Q C -0.078 175.718 176.000 -0.340 0.000 1.024 133 Q CA 0.056 55.450 55.803 -0.681 0.000 0.900 133 Q CB 0.727 28.684 28.738 -1.302 0.000 1.221 133 Q HN 0.291 nan 8.270 nan 0.000 0.396 134 V N 5.933 125.717 119.914 -0.217 0.000 2.311 134 V HA 0.277 4.389 4.120 -0.013 0.000 0.275 134 V C -0.272 175.766 176.094 -0.094 0.000 1.022 134 V CA -0.427 61.760 62.300 -0.188 0.000 0.830 134 V CB 0.757 32.404 31.823 -0.294 0.000 1.012 134 V HN 0.774 nan 8.190 nan 0.000 0.452 135 K N 3.668 124.009 120.400 -0.098 0.000 2.295 135 K HA 0.841 5.153 4.320 -0.013 0.000 0.239 135 K C -1.026 175.575 176.600 0.001 0.000 0.991 135 K CA -1.131 55.131 56.287 -0.042 0.000 0.845 135 K CB 1.763 34.220 32.500 -0.071 0.000 1.197 135 K HN 0.291 nan 8.250 nan 0.000 0.441 136 Q N 0.994 120.809 119.800 0.025 0.000 2.290 136 Q HA 0.395 4.727 4.340 -0.013 0.000 0.259 136 Q C -0.703 175.331 176.000 0.057 0.000 0.941 136 Q CA -0.746 55.085 55.803 0.047 0.000 0.912 136 Q CB 1.904 30.663 28.738 0.035 0.000 1.244 136 Q HN 0.569 nan 8.270 nan 0.000 0.441 137 V N -0.958 119.024 119.914 0.113 0.000 3.102 137 V HA 0.780 4.892 4.120 -0.013 0.000 0.312 137 V C -1.033 175.169 176.094 0.179 0.000 1.135 137 V CA -1.230 61.148 62.300 0.130 0.000 1.022 137 V CB 2.183 34.094 31.823 0.146 0.000 1.056 137 V HN 0.754 nan 8.190 nan 0.000 0.436 138 K N 2.425 122.910 120.400 0.140 0.000 2.221 138 K HA 0.874 5.186 4.320 -0.013 0.000 0.258 138 K C -0.305 176.409 176.600 0.190 0.000 0.944 138 K CA -0.263 56.120 56.287 0.160 0.000 0.823 138 K CB 2.149 34.692 32.500 0.072 0.000 1.113 138 K HN 1.247 nan 8.250 nan 0.000 0.431 139 A N 3.945 126.925 122.820 0.267 0.000 2.363 139 A HA 0.323 4.635 4.320 -0.013 0.000 0.270 139 A C 0.550 178.192 177.584 0.097 0.000 1.121 139 A CA -0.729 51.415 52.037 0.179 0.000 0.800 139 A CB 0.017 19.134 19.000 0.196 0.000 1.052 139 A HN 0.892 nan 8.150 nan 0.000 0.493 140 L N 1.926 123.175 121.223 0.044 0.000 2.609 140 L HA 0.434 4.766 4.340 -0.013 0.000 0.230 140 L C 1.133 178.013 176.870 0.016 0.000 1.064 140 L CA 0.666 55.521 54.840 0.026 0.000 0.873 140 L CB 0.225 42.284 42.059 -0.001 0.000 1.139 140 L HN 0.891 nan 8.230 nan 0.000 0.490 141 G N -0.119 108.684 108.800 0.005 0.000 2.320 141 G HA2 0.459 4.411 3.960 -0.013 0.000 0.296 141 G HA3 0.459 4.411 3.960 -0.013 0.000 0.296 141 G C -2.191 172.707 174.900 -0.003 0.000 1.306 141 G CA -0.372 44.727 45.100 -0.001 0.000 0.836 141 G HN -0.133 nan 8.290 nan 0.000 0.517 142 I N -0.562 120.017 120.570 0.015 0.000 2.787 142 I HA 0.679 4.841 4.170 -0.013 0.000 0.294 142 I C -1.117 175.095 176.117 0.158 0.000 1.365 142 I CA -1.058 60.291 61.300 0.083 0.000 1.029 142 I CB 2.076 40.137 38.000 0.102 0.000 1.313 142 I HN 0.620 nan 8.210 nan 0.000 0.431 143 M N 5.932 125.675 119.600 0.237 0.000 2.535 143 M HA 0.649 5.121 4.480 -0.013 0.000 0.314 143 M C -0.720 175.804 176.300 0.374 0.000 1.153 143 M CA -0.701 54.776 55.300 0.296 0.000 0.924 143 M CB 2.227 34.945 32.600 0.196 0.000 1.710 143 M HN 0.604 nan 8.290 nan 0.000 0.451 144 A N 3.097 126.075 122.820 0.264 0.000 2.394 144 A HA 0.616 4.928 4.320 -0.013 0.000 0.333 144 A C -1.101 176.329 177.584 -0.256 0.000 1.397 144 A CA -0.547 51.303 52.037 -0.311 0.000 0.884 144 A CB 0.183 18.688 19.000 -0.826 0.000 1.147 144 A HN 0.751 nan 8.150 nan 0.000 0.505 145 L N 2.929 123.918 121.223 -0.390 0.000 2.349 145 L HA 0.569 4.901 4.340 -0.013 0.000 0.275 145 L C -0.719 175.853 176.870 -0.497 0.000 1.115 145 L CA -0.026 54.396 54.840 -0.697 0.000 0.820 145 L CB 0.842 42.488 42.059 -0.688 0.000 1.135 145 L HN 0.571 nan 8.230 nan 0.000 0.445 146 L N 5.154 126.105 121.223 -0.454 0.000 2.280 146 L HA 0.449 4.781 4.340 -0.013 0.000 0.287 146 L C -0.753 175.979 176.870 -0.230 0.000 1.023 146 L CA -0.201 54.457 54.840 -0.305 0.000 0.819 146 L CB 1.223 43.128 42.059 -0.257 0.000 1.212 146 L HN 0.557 nan 8.230 nan 0.000 0.420 147 D N 4.033 124.332 120.400 -0.169 0.000 2.469 147 D HA 0.362 4.994 4.640 -0.013 0.000 0.251 147 D C 0.411 176.658 176.300 -0.088 0.000 1.173 147 D CA 0.568 54.504 54.000 -0.108 0.000 0.882 147 D CB 1.357 42.124 40.800 -0.054 0.000 1.129 147 D HN 0.636 nan 8.370 nan 0.000 0.549 148 E N 1.723 121.872 120.200 -0.085 0.000 2.416 148 E HA -0.067 4.275 4.350 -0.013 0.000 0.249 148 E C 1.100 177.661 176.600 -0.066 0.000 1.124 148 E CA 1.387 57.746 56.400 -0.069 0.000 0.732 148 E CB -2.576 27.091 29.700 -0.055 0.000 1.286 148 E HN 1.621 nan 8.360 nan 0.000 0.394 149 G N -1.534 107.218 108.800 -0.081 0.000 2.184 149 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.264 149 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.264 149 G C 0.123 174.969 174.900 -0.090 0.000 0.975 149 G CA 0.770 45.822 45.100 -0.080 0.000 0.642 149 G HN 1.277 nan 8.290 nan 0.000 0.536 150 E N 0.681 120.822 120.200 -0.099 0.000 2.179 150 E HA 0.485 4.827 4.350 -0.013 0.000 0.275 150 E C -0.319 176.184 176.600 -0.163 0.000 0.945 150 E CA -0.511 55.827 56.400 -0.104 0.000 0.792 150 E CB 1.259 30.918 29.700 -0.069 0.000 1.125 150 E HN 0.102 nan 8.360 nan 0.000 0.397 151 T N 1.907 116.346 114.554 -0.192 0.000 2.851 151 T HA 0.110 4.452 4.350 -0.013 0.000 0.298 151 T C -0.343 174.188 174.700 -0.282 0.000 0.977 151 T CA -0.028 61.878 62.100 -0.323 0.000 1.126 151 T CB 0.307 68.953 68.868 -0.370 0.000 0.916 151 T HN 0.335 nan 8.240 nan 0.000 0.529 152 D N 2.841 123.029 120.400 -0.355 0.000 2.468 152 D HA 0.218 4.850 4.640 -0.013 0.000 0.272 152 D C -0.969 175.217 176.300 -0.189 0.000 1.221 152 D CA -0.639 53.241 54.000 -0.199 0.000 0.860 152 D CB 0.142 40.843 40.800 -0.166 0.000 1.190 152 D HN 0.461 nan 8.370 nan 0.000 0.509 153 W N 2.771 124.027 121.300 -0.073 0.000 2.181 153 W HA 0.254 4.904 4.660 -0.017 0.000 0.335 153 W C 0.782 177.220 176.519 -0.135 0.000 1.310 153 W CA -0.345 56.964 57.345 -0.060 0.000 1.226 153 W CB 0.791 30.242 29.460 -0.015 0.000 1.155 153 W HN -0.105 nan 8.180 nan 0.000 0.565 154 K N 3.485 123.958 120.400 0.121 0.000 2.507 154 K HA 0.344 4.656 4.320 -0.013 0.000 0.253 154 K C -0.980 175.583 176.600 -0.063 0.000 0.969 154 K CA -0.909 55.322 56.287 -0.093 0.000 0.908 154 K CB 1.238 33.596 32.500 -0.238 0.000 1.127 154 K HN 0.193 nan 8.250 nan 0.000 0.437 155 V N 4.746 124.569 119.914 -0.152 0.000 2.530 155 V HA 0.262 4.374 4.120 -0.013 0.000 0.282 155 V C 0.728 176.699 176.094 -0.204 0.000 1.048 155 V CA -0.544 61.670 62.300 -0.143 0.000 0.997 155 V CB 0.588 32.324 31.823 -0.146 0.000 0.987 155 V HN 0.541 nan 8.190 nan 0.000 0.477 156 I N 4.752 125.237 120.570 -0.141 0.000 2.342 156 I HA 0.634 4.796 4.170 -0.013 0.000 0.291 156 I C 0.447 176.490 176.117 -0.123 0.000 1.010 156 I CA 0.357 61.556 61.300 -0.169 0.000 1.308 156 I CB 1.111 39.029 38.000 -0.137 0.000 1.400 156 I HN 0.756 nan 8.210 nan 0.000 0.488 157 A N 7.093 129.823 122.820 -0.149 0.000 2.569 157 A HA 0.891 5.203 4.320 -0.013 0.000 0.290 157 A C -1.358 176.168 177.584 -0.095 0.000 1.136 157 A CA -0.563 51.429 52.037 -0.074 0.000 0.710 157 A CB 1.845 20.819 19.000 -0.043 0.000 1.303 157 A HN 0.664 nan 8.150 nan 0.000 0.413 158 I N 0.278 120.826 120.570 -0.036 0.000 2.619 158 I HA 0.316 4.478 4.170 -0.013 0.000 0.292 158 I C -1.044 175.072 176.117 -0.001 0.000 1.100 158 I CA -0.541 60.736 61.300 -0.038 0.000 1.043 158 I CB 1.820 39.805 38.000 -0.026 0.000 1.239 158 I HN 0.749 nan 8.210 nan 0.000 0.420 159 D N 6.759 127.154 120.400 -0.009 0.000 2.487 159 D HA -0.004 4.628 4.640 -0.013 0.000 0.243 159 D C 1.458 177.767 176.300 0.015 0.000 1.154 159 D CA 0.293 54.295 54.000 0.003 0.000 0.876 159 D CB 0.870 41.668 40.800 -0.004 0.000 1.161 159 D HN 0.554 nan 8.370 nan 0.000 0.478 160 I N 1.366 121.948 120.570 0.019 0.000 2.700 160 I HA -0.181 3.981 4.170 -0.013 0.000 0.261 160 I C 0.955 177.079 176.117 0.012 0.000 1.219 160 I CA 0.705 62.014 61.300 0.015 0.000 1.463 160 I CB -0.179 37.828 38.000 0.012 0.000 1.092 160 I HN 0.122 nan 8.210 nan 0.000 0.452 161 N N 1.169 119.878 118.700 0.015 0.000 2.412 161 N HA -0.007 4.725 4.740 -0.013 0.000 0.184 161 N C 0.286 175.807 175.510 0.018 0.000 1.101 161 N CA 0.324 53.384 53.050 0.017 0.000 0.881 161 N CB -0.251 38.250 38.487 0.023 0.000 0.969 161 N HN 0.532 nan 8.380 nan 0.000 0.459 162 D N 1.564 121.975 120.400 0.019 0.000 2.455 162 D HA 0.010 4.641 4.640 -0.013 0.000 0.241 162 D C -1.491 174.817 176.300 0.012 0.000 1.138 162 D CA -1.460 52.556 54.000 0.026 0.000 0.877 162 D CB 1.878 42.705 40.800 0.045 0.000 1.187 162 D HN -0.020 nan 8.370 nan 0.000 0.451 163 P HA -0.099 nan 4.420 nan 0.000 0.218 163 P C 1.244 178.521 177.300 -0.038 0.000 1.146 163 P CA 0.893 63.988 63.100 -0.010 0.000 0.813 163 P CB 0.220 31.917 31.700 -0.005 0.000 0.778 164 L N -2.145 119.051 121.223 -0.046 0.000 2.567 164 L HA 0.148 4.480 4.340 -0.013 0.000 0.225 164 L C 2.220 179.031 176.870 -0.097 0.000 1.119 164 L CA 0.207 54.974 54.840 -0.121 0.000 0.871 164 L CB -0.602 41.365 42.059 -0.153 0.000 1.036 164 L HN -0.066 nan 8.230 nan 0.000 0.459 165 A N 1.377 124.178 122.820 -0.033 0.000 1.917 165 A HA -0.142 4.170 4.320 -0.013 0.000 0.219 165 A C -0.212 177.355 177.584 -0.029 0.000 1.182 165 A CA 1.611 53.639 52.037 -0.015 0.000 0.633 165 A CB -1.633 17.367 19.000 0.001 0.000 0.819 165 A HN 0.266 nan 8.150 nan 0.000 0.448 166 P HA -0.128 nan 4.420 nan 0.000 0.219 166 P C 0.890 178.165 177.300 -0.042 0.000 1.146 166 P CA 1.262 64.343 63.100 -0.032 0.000 0.808 166 P CB -0.028 31.655 31.700 -0.029 0.000 0.779 167 K N -1.256 119.083 120.400 -0.101 0.000 2.426 167 K HA 0.132 4.444 4.320 -0.013 0.000 0.193 167 K C 0.247 176.805 176.600 -0.071 0.000 1.028 167 K CA 0.281 56.491 56.287 -0.128 0.000 1.047 167 K CB 0.078 32.352 32.500 -0.376 0.000 0.821 167 K HN 0.216 nan 8.250 nan 0.000 0.513 168 L N 1.700 122.899 121.223 -0.039 0.000 2.316 168 L HA 0.258 4.590 4.340 -0.013 0.000 0.280 168 L C 0.426 177.323 176.870 0.045 0.000 1.006 168 L CA -0.400 54.465 54.840 0.043 0.000 0.836 168 L CB 1.231 43.329 42.059 0.066 0.000 1.221 168 L HN 0.004 nan 8.230 nan 0.000 0.418 169 N N 0.221 118.957 118.700 0.060 0.000 2.360 169 N HA 0.144 4.876 4.740 -0.013 0.000 0.211 169 N C -0.309 175.231 175.510 0.051 0.000 1.147 169 N CA 0.079 53.157 53.050 0.047 0.000 0.866 169 N CB 1.240 39.751 38.487 0.040 0.000 1.206 169 N HN 0.495 nan 8.380 nan 0.000 0.478 170 D N -0.364 120.072 120.400 0.060 0.000 2.592 170 D HA 0.233 4.865 4.640 -0.013 0.000 0.263 170 D C 0.716 177.049 176.300 0.055 0.000 1.132 170 D CA -0.677 53.353 54.000 0.050 0.000 0.996 170 D CB 2.217 43.043 40.800 0.043 0.000 1.442 170 D HN -0.253 nan 8.370 nan 0.000 0.486 171 I N 1.388 121.979 120.570 0.036 0.000 2.361 171 I HA -0.181 3.981 4.170 -0.013 0.000 0.251 171 I C 1.522 177.667 176.117 0.047 0.000 1.133 171 I CA 1.731 63.048 61.300 0.028 0.000 1.413 171 I CB -0.154 37.847 38.000 0.003 0.000 1.073 171 I HN 0.358 nan 8.210 nan 0.000 0.424 172 E N 0.396 120.625 120.200 0.049 0.000 2.265 172 E HA -0.185 4.157 4.350 -0.013 0.000 0.196 172 E C 1.703 178.358 176.600 0.092 0.000 0.996 172 E CA 1.192 57.624 56.400 0.054 0.000 0.832 172 E CB -0.313 29.411 29.700 0.040 0.000 0.756 172 E HN 0.526 nan 8.360 nan 0.000 0.491 173 D N -0.245 120.237 120.400 0.136 0.000 2.224 173 D HA -0.069 4.563 4.640 -0.013 0.000 0.205 173 D C 1.858 178.360 176.300 0.337 0.000 0.965 173 D CA 0.525 54.672 54.000 0.247 0.000 0.852 173 D CB 0.023 40.983 40.800 0.266 0.000 0.947 173 D HN 0.075 nan 8.370 nan 0.000 0.494 174 V N 1.479 121.538 119.914 0.242 0.000 2.343 174 V HA -0.242 3.870 4.120 -0.013 0.000 0.247 174 V C 2.284 178.548 176.094 0.283 0.000 1.051 174 V CA 1.628 64.096 62.300 0.281 0.000 1.036 174 V CB -0.504 31.366 31.823 0.080 0.000 0.654 174 V HN 0.177 nan 8.190 nan 0.000 0.451 175 E N -0.165 120.129 120.200 0.155 0.000 2.118 175 E HA -0.269 4.072 4.350 -0.013 0.000 0.195 175 E C 2.276 178.912 176.600 0.061 0.000 0.992 175 E CA 1.428 57.888 56.400 0.100 0.000 0.804 175 E CB -0.118 29.613 29.700 0.052 0.000 0.741 175 E HN 0.548 nan 8.360 nan 0.000 0.458 176 K N -0.138 120.274 120.400 0.020 0.000 2.044 176 K HA -0.105 4.207 4.320 -0.013 0.000 0.204 176 K C 1.490 177.914 176.600 -0.292 0.000 1.049 176 K CA 1.082 57.259 56.287 -0.183 0.000 0.945 176 K CB 0.069 32.370 32.500 -0.332 0.000 0.724 176 K HN 0.103 nan 8.250 nan 0.000 0.440 177 Y N -1.317 119.013 120.300 0.049 0.000 2.510 177 Y HA 0.124 4.666 4.550 -0.013 0.000 0.273 177 Y C 0.214 175.903 175.900 -0.351 0.000 1.119 177 Y CA 0.220 58.233 58.100 -0.145 0.000 1.286 177 Y CB 0.599 38.947 38.460 -0.187 0.000 1.061 177 Y HN -0.069 nan 8.280 nan 0.000 0.542 178 F N 1.071 121.108 119.950 0.144 0.000 2.623 178 F HA 0.354 4.873 4.527 -0.012 0.000 0.361 178 F C -2.518 173.325 175.800 0.071 0.000 1.469 178 F CA -2.810 55.254 58.000 0.107 0.000 1.126 178 F CB 0.268 39.332 39.000 0.106 0.000 1.221 178 F HN -0.202 nan 8.300 nan 0.000 0.536 179 P HA 0.162 nan 4.420 nan 0.000 0.263 179 P C 0.971 178.340 177.300 0.114 0.000 1.195 179 P CA 1.177 64.341 63.100 0.105 0.000 0.762 179 P CB 1.320 33.047 31.700 0.045 0.000 0.799 180 G N 2.500 111.364 108.800 0.106 0.000 2.241 180 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.244 180 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.244 180 G C 0.673 175.649 174.900 0.126 0.000 0.998 180 G CA 0.251 45.412 45.100 0.102 0.000 0.621 180 G HN 0.533 nan 8.290 nan 0.000 0.519 181 L N 1.026 122.342 121.223 0.156 0.000 2.042 181 L HA 0.203 4.535 4.340 -0.013 0.000 0.210 181 L C 2.746 179.692 176.870 0.127 0.000 1.076 181 L CA 2.589 57.522 54.840 0.154 0.000 0.749 181 L CB -0.508 41.656 42.059 0.176 0.000 0.893 181 L HN 0.458 nan 8.230 nan 0.000 0.432 182 L N -1.169 120.110 121.223 0.095 0.000 2.056 182 L HA -0.196 4.136 4.340 -0.013 0.000 0.207 182 L C 2.729 179.627 176.870 0.047 0.000 1.078 182 L CA 1.181 56.053 54.840 0.054 0.000 0.749 182 L CB -0.526 41.545 42.059 0.020 0.000 0.901 182 L HN 0.248 nan 8.230 nan 0.000 0.433 183 R N 0.804 121.341 120.500 0.061 0.000 2.091 183 R HA -0.148 4.184 4.340 -0.013 0.000 0.238 183 R C 2.194 178.559 176.300 0.109 0.000 1.136 183 R CA 1.828 57.967 56.100 0.065 0.000 0.959 183 R CB -0.694 29.648 30.300 0.071 0.000 0.856 183 R HN 0.321 nan 8.270 nan 0.000 0.437 184 A N -1.016 121.891 122.820 0.145 0.000 1.930 184 A HA -0.107 4.205 4.320 -0.013 0.000 0.217 184 A C 2.175 179.842 177.584 0.138 0.000 1.175 184 A CA 1.956 54.114 52.037 0.200 0.000 0.627 184 A CB -0.910 18.243 19.000 0.254 0.000 0.815 184 A HN 0.473 nan 8.150 nan 0.000 0.443 185 T N 0.159 114.819 114.554 0.177 0.000 2.708 185 T HA -0.167 4.175 4.350 -0.013 0.000 0.266 185 T C 1.915 176.840 174.700 0.375 0.000 1.037 185 T CA 1.678 63.971 62.100 0.321 0.000 1.146 185 T CB -0.455 68.606 68.868 0.321 0.000 0.865 185 T HN 0.729 nan 8.240 nan 0.000 0.435 186 N N 0.950 119.738 118.700 0.146 0.000 2.043 186 N HA -0.155 4.577 4.740 -0.013 0.000 0.193 186 N C 1.893 177.585 175.510 0.303 0.000 1.037 186 N CA 1.748 54.827 53.050 0.047 0.000 0.851 186 N CB -0.126 38.271 38.487 -0.150 0.000 1.027 186 N HN 0.516 nan 8.380 nan 0.000 0.422 187 E N -1.019 119.302 120.200 0.201 0.000 2.058 187 E HA -0.244 4.098 4.350 -0.013 0.000 0.194 187 E C 1.751 178.434 176.600 0.138 0.000 0.997 187 E CA 1.289 57.794 56.400 0.175 0.000 0.801 187 E CB -0.364 29.437 29.700 0.168 0.000 0.746 187 E HN 0.588 nan 8.360 nan 0.000 0.450 188 W N 0.039 121.247 121.300 -0.153 0.000 2.333 188 W HA -0.209 4.442 4.660 -0.015 0.000 0.316 188 W C 1.822 178.175 176.519 -0.277 0.000 1.215 188 W CA 1.799 58.906 57.345 -0.397 0.000 1.278 188 W CB -0.438 28.612 29.460 -0.683 0.000 1.154 188 W HN 0.100 nan 8.180 nan 0.000 0.486 189 F N 0.162 120.329 119.950 0.362 0.000 2.407 189 F HA -0.028 4.490 4.527 -0.014 0.000 0.299 189 F C 2.376 178.297 175.800 0.202 0.000 1.097 189 F CA 1.415 59.574 58.000 0.264 0.000 1.422 189 F CB -0.692 38.502 39.000 0.323 0.000 1.067 189 F HN -0.211 nan 8.300 nan 0.000 0.539 190 R N 0.389 121.090 120.500 0.335 0.000 2.062 190 R HA -0.052 4.280 4.340 -0.013 0.000 0.229 190 R C 2.139 178.468 176.300 0.047 0.000 1.128 190 R CA 1.778 57.985 56.100 0.177 0.000 0.960 190 R CB -0.374 30.047 30.300 0.203 0.000 0.855 190 R HN 0.411 nan 8.270 nan 0.000 0.432 191 I N -1.714 118.844 120.570 -0.020 0.000 3.941 191 I HA 0.044 4.206 4.170 -0.013 0.000 0.321 191 I C 1.660 177.622 176.117 -0.258 0.000 1.284 191 I CA 0.030 61.258 61.300 -0.120 0.000 1.226 191 I CB -0.093 37.856 38.000 -0.085 0.000 1.045 191 I HN 0.057 nan 8.210 nan 0.000 0.420 192 Y N 2.281 122.211 120.300 -0.615 0.000 2.403 192 Y HA 0.075 4.616 4.550 -0.015 0.000 0.291 192 Y C 1.631 177.201 175.900 -0.550 0.000 1.143 192 Y CA 0.834 58.414 58.100 -0.866 0.000 1.257 192 Y CB -0.834 36.615 38.460 -1.685 0.000 0.984 192 Y HN 0.081 nan 8.280 nan 0.000 0.550 193 K N 0.293 120.189 120.400 -0.839 0.000 2.358 193 K HA 0.267 4.579 4.320 -0.013 0.000 0.197 193 K C 1.528 177.892 176.600 -0.394 0.000 1.025 193 K CA 0.219 56.107 56.287 -0.664 0.000 1.104 193 K CB 0.122 32.199 32.500 -0.704 0.000 0.855 193 K HN 0.344 nan 8.250 nan 0.000 0.531 194 I N 1.863 122.240 120.570 -0.322 0.000 2.208 194 I HA -0.197 3.965 4.170 -0.013 0.000 0.245 194 I C -0.930 175.041 176.117 -0.242 0.000 1.097 194 I CA 1.172 62.339 61.300 -0.222 0.000 1.363 194 I CB -0.909 37.000 38.000 -0.151 0.000 1.051 194 I HN 0.044 nan 8.210 nan 0.000 0.413 195 P HA -0.130 nan 4.420 nan 0.000 0.222 195 P C 0.698 177.774 177.300 -0.373 0.000 1.147 195 P CA 1.270 64.050 63.100 -0.534 0.000 0.790 195 P CB -0.079 30.971 31.700 -1.085 0.000 0.780 196 D N -1.686 118.535 120.400 -0.298 0.000 2.355 196 D HA 0.106 4.738 4.640 -0.013 0.000 0.218 196 D C 1.596 177.810 176.300 -0.144 0.000 1.004 196 D CA 1.072 54.952 54.000 -0.200 0.000 0.880 196 D CB -0.484 40.193 40.800 -0.205 0.000 0.911 196 D HN 0.155 nan 8.370 nan 0.000 0.528 197 G N 0.387 109.100 108.800 -0.145 0.000 2.141 197 G HA2 -0.240 3.711 3.960 -0.013 0.000 0.231 197 G HA3 -0.240 3.711 3.960 -0.013 0.000 0.231 197 G C 0.371 175.208 174.900 -0.105 0.000 0.984 197 G CA -0.195 44.845 45.100 -0.101 0.000 0.660 197 G HN 0.132 nan 8.290 nan 0.000 0.525 198 K N 0.838 121.152 120.400 -0.144 0.000 2.087 198 K HA 0.529 4.841 4.320 -0.013 0.000 0.255 198 K C -1.901 174.619 176.600 -0.134 0.000 0.988 198 K CA -1.622 54.580 56.287 -0.142 0.000 0.915 198 K CB 1.392 33.780 32.500 -0.187 0.000 1.043 198 K HN 0.192 nan 8.250 nan 0.000 0.457 199 P HA 0.082 nan 4.420 nan 0.000 0.274 199 P C -0.447 176.790 177.300 -0.106 0.000 1.256 199 P CA -0.350 62.695 63.100 -0.092 0.000 0.795 199 P CB 0.553 32.209 31.700 -0.073 0.000 1.038 200 E N 0.716 120.870 120.200 -0.077 0.000 2.414 200 E HA -0.013 4.329 4.350 -0.013 0.000 0.263 200 E C -0.163 176.400 176.600 -0.062 0.000 1.000 200 E CA 0.060 56.423 56.400 -0.062 0.000 0.914 200 E CB 0.099 29.783 29.700 -0.028 0.000 0.948 200 E HN 0.334 nan 8.360 nan 0.000 0.444 201 N N 1.115 119.782 118.700 -0.056 0.000 2.408 201 N HA 0.134 4.866 4.740 -0.013 0.000 0.260 201 N C -0.994 174.471 175.510 -0.075 0.000 1.242 201 N CA -0.465 52.537 53.050 -0.081 0.000 0.959 201 N CB 1.149 39.584 38.487 -0.086 0.000 1.201 201 N HN 0.281 nan 8.380 nan 0.000 0.511 202 Q N 0.046 119.759 119.800 -0.146 0.000 2.484 202 Q HA 0.515 4.847 4.340 -0.013 0.000 0.285 202 Q C -1.442 174.416 176.000 -0.236 0.000 1.097 202 Q CA -0.784 54.964 55.803 -0.091 0.000 0.802 202 Q CB 1.814 30.516 28.738 -0.059 0.000 1.444 202 Q HN 0.416 nan 8.270 nan 0.000 0.429 203 F N 0.532 120.445 119.950 -0.061 0.000 2.480 203 F HA 0.767 5.287 4.527 -0.012 0.000 0.329 203 F C 0.796 176.490 175.800 -0.178 0.000 1.091 203 F CA -0.814 57.122 58.000 -0.106 0.000 0.972 203 F CB 1.522 40.499 39.000 -0.038 0.000 1.150 203 F HN 0.801 nan 8.300 nan 0.000 0.467 204 A N 1.858 124.587 122.820 -0.152 0.000 2.406 204 A HA 0.441 4.753 4.320 -0.013 0.000 0.243 204 A C -0.304 177.097 177.584 -0.305 0.000 1.082 204 A CA -0.258 51.499 52.037 -0.466 0.000 0.786 204 A CB -0.414 17.982 19.000 -1.008 0.000 1.029 204 A HN 0.875 nan 8.150 nan 0.000 0.495 205 F N -0.586 119.377 119.950 0.022 0.000 3.074 205 F HA -0.243 4.275 4.527 -0.014 0.000 0.289 205 F C 1.100 176.904 175.800 0.007 0.000 0.863 205 F CA 0.825 58.829 58.000 0.007 0.000 1.121 205 F CB -2.758 36.229 39.000 -0.022 0.000 1.169 205 F HN 0.816 nan 8.300 nan 0.000 0.570 206 S N -1.947 113.826 115.700 0.122 0.000 3.521 206 S HA 0.009 4.471 4.470 -0.013 0.000 0.362 206 S C 1.647 176.287 174.600 0.067 0.000 1.044 206 S CA 1.236 59.489 58.200 0.088 0.000 1.091 206 S CB -1.587 61.655 63.200 0.070 0.000 0.908 206 S HN 2.395 nan 8.310 nan 0.000 0.473 207 G N 0.273 109.122 108.800 0.081 0.000 2.162 207 G HA2 -0.348 3.604 3.960 -0.013 0.000 0.260 207 G HA3 -0.348 3.604 3.960 -0.013 0.000 0.260 207 G C -0.208 174.604 174.900 -0.147 0.000 0.976 207 G CA 0.554 45.570 45.100 -0.140 0.000 0.655 207 G HN 0.947 nan 8.290 nan 0.000 0.533 208 E N 0.687 120.895 120.200 0.014 0.000 2.452 208 E HA 0.453 4.795 4.350 -0.013 0.000 0.261 208 E C 0.781 177.364 176.600 -0.029 0.000 0.987 208 E CA 0.101 56.495 56.400 -0.011 0.000 0.926 208 E CB 0.383 30.085 29.700 0.004 0.000 0.934 208 E HN 0.811 nan 8.360 nan 0.000 0.452 209 A N 6.029 128.808 122.820 -0.067 0.000 2.350 209 A HA 0.170 4.482 4.320 -0.013 0.000 0.293 209 A C -0.144 177.379 177.584 -0.102 0.000 1.231 209 A CA -0.593 51.408 52.037 -0.061 0.000 0.883 209 A CB 0.338 19.305 19.000 -0.055 0.000 1.133 209 A HN 0.500 nan 8.150 nan 0.000 0.533 210 K N 1.959 122.254 120.400 -0.175 0.000 2.276 210 K HA 0.067 4.379 4.320 -0.013 0.000 0.259 210 K C 0.503 177.036 176.600 -0.111 0.000 1.001 210 K CA -0.212 55.906 56.287 -0.281 0.000 0.927 210 K CB 0.518 32.605 32.500 -0.689 0.000 0.969 210 K HN 0.928 nan 8.250 nan 0.000 0.490 211 N N 0.280 118.945 118.700 -0.058 0.000 2.364 211 N HA -0.002 4.730 4.740 -0.013 0.000 0.264 211 N C 0.753 176.289 175.510 0.043 0.000 1.263 211 N CA -0.180 52.872 53.050 0.003 0.000 0.959 211 N CB 0.445 38.939 38.487 0.011 0.000 1.204 211 N HN 0.486 nan 8.380 nan 0.000 0.550 212 K N -0.411 120.014 120.400 0.042 0.000 2.063 212 K HA -0.245 4.067 4.320 -0.013 0.000 0.208 212 K C 1.845 178.479 176.600 0.058 0.000 1.048 212 K CA 1.728 58.046 56.287 0.052 0.000 0.928 212 K CB -0.179 32.351 32.500 0.051 0.000 0.713 212 K HN 0.400 nan 8.250 nan 0.000 0.442 213 K N -0.173 120.259 120.400 0.053 0.000 2.026 213 K HA -0.203 4.109 4.320 -0.013 0.000 0.208 213 K C 2.097 178.715 176.600 0.030 0.000 1.048 213 K CA 1.700 58.008 56.287 0.036 0.000 0.929 213 K CB -0.911 31.605 32.500 0.027 0.000 0.713 213 K HN 0.507 nan 8.250 nan 0.000 0.439 214 Y N 0.607 120.866 120.300 -0.068 0.000 2.181 214 Y HA -0.070 4.471 4.550 -0.014 0.000 0.288 214 Y C 2.376 178.183 175.900 -0.154 0.000 1.146 214 Y CA 1.584 59.620 58.100 -0.107 0.000 1.164 214 Y CB -0.786 37.603 38.460 -0.118 0.000 0.982 214 Y HN 0.305 nan 8.280 nan 0.000 0.515 215 A N -0.128 122.760 122.820 0.113 0.000 1.902 215 A HA -0.151 4.161 4.320 -0.013 0.000 0.217 215 A C 2.267 179.804 177.584 -0.079 0.000 1.181 215 A CA 1.733 53.764 52.037 -0.009 0.000 0.623 215 A CB -1.098 17.906 19.000 0.008 0.000 0.818 215 A HN 0.518 nan 8.150 nan 0.000 0.443 216 L N -0.452 120.758 121.223 -0.021 0.000 2.131 216 L HA -0.189 4.143 4.340 -0.013 0.000 0.210 216 L C 1.956 178.794 176.870 -0.054 0.000 1.092 216 L CA 1.290 56.134 54.840 0.008 0.000 0.759 216 L CB -0.657 41.443 42.059 0.069 0.000 0.903 216 L HN 0.301 nan 8.230 nan 0.000 0.435 217 D N 0.163 120.489 120.400 -0.124 0.000 2.117 217 D HA -0.143 4.489 4.640 -0.013 0.000 0.198 217 D C 2.248 178.421 176.300 -0.212 0.000 0.982 217 D CA 1.092 54.988 54.000 -0.174 0.000 0.828 217 D CB 0.045 40.678 40.800 -0.278 0.000 0.967 217 D HN 0.168 nan 8.370 nan 0.000 0.464 218 I N 0.888 121.270 120.570 -0.312 0.000 2.252 218 I HA -0.158 4.004 4.170 -0.013 0.000 0.245 218 I C 2.513 178.477 176.117 -0.255 0.000 1.102 218 I CA 0.633 61.691 61.300 -0.403 0.000 1.385 218 I CB -0.914 36.617 38.000 -0.782 0.000 1.064 218 I HN 0.014 nan 8.210 nan 0.000 0.414 219 I N 0.677 121.117 120.570 -0.215 0.000 2.179 219 I HA -0.322 3.840 4.170 -0.013 0.000 0.242 219 I C 2.684 178.762 176.117 -0.065 0.000 1.088 219 I CA 1.319 62.501 61.300 -0.196 0.000 1.357 219 I CB -0.463 37.304 38.000 -0.388 0.000 1.051 219 I HN 0.048 nan 8.210 nan 0.000 0.409 220 K N -0.078 120.322 120.400 0.001 0.000 2.097 220 K HA -0.184 4.128 4.320 -0.013 0.000 0.206 220 K C 2.165 178.837 176.600 0.121 0.000 1.049 220 K CA 1.382 57.739 56.287 0.117 0.000 0.933 220 K CB -0.758 31.807 32.500 0.108 0.000 0.717 220 K HN 0.564 nan 8.250 nan 0.000 0.442 221 E N 0.779 121.000 120.200 0.035 0.000 2.058 221 E HA -0.211 4.131 4.350 -0.013 0.000 0.194 221 E C 2.191 178.843 176.600 0.086 0.000 0.997 221 E CA 2.168 58.590 56.400 0.035 0.000 0.801 221 E CB -0.943 28.739 29.700 -0.030 0.000 0.746 221 E HN 0.865 nan 8.360 nan 0.000 0.450 222 T N -2.710 111.893 114.554 0.083 0.000 2.995 222 T HA -0.086 4.256 4.350 -0.013 0.000 0.269 222 T C 1.884 176.757 174.700 0.289 0.000 1.091 222 T CA 1.414 63.604 62.100 0.150 0.000 1.128 222 T CB -0.630 68.302 68.868 0.105 0.000 0.891 222 T HN 0.528 nan 8.240 nan 0.000 0.492 223 H N 1.778 120.936 119.070 0.146 0.000 2.395 223 H HA 0.037 4.586 4.556 -0.012 0.000 0.299 223 H C 1.715 177.236 175.328 0.322 0.000 1.070 223 H CA 1.512 57.688 56.048 0.213 0.000 1.356 223 H CB -0.448 29.381 29.762 0.112 0.000 1.401 223 H HN 0.237 nan 8.280 nan 0.000 0.524 224 D N -0.568 119.942 120.400 0.184 0.000 2.097 224 D HA -0.117 4.515 4.640 -0.013 0.000 0.197 224 D C 2.319 178.694 176.300 0.124 0.000 0.984 224 D CA 1.314 55.371 54.000 0.096 0.000 0.826 224 D CB -0.290 40.567 40.800 0.095 0.000 0.973 224 D HN 0.300 nan 8.370 nan 0.000 0.460 225 S N 0.161 115.977 115.700 0.193 0.000 2.365 225 S HA -0.209 4.253 4.470 -0.013 0.000 0.225 225 S C 1.690 176.536 174.600 0.411 0.000 1.039 225 S CA 1.282 59.653 58.200 0.285 0.000 1.033 225 S CB -0.543 62.823 63.200 0.276 0.000 0.887 225 S HN 0.498 nan 8.310 nan 0.000 0.447 226 W N 2.453 123.911 121.300 0.262 0.000 2.402 226 W HA -0.042 4.612 4.660 -0.010 0.000 0.286 226 W C 1.874 178.389 176.519 -0.007 0.000 1.221 226 W CA 1.006 58.458 57.345 0.179 0.000 1.257 226 W CB -0.158 29.428 29.460 0.210 0.000 1.120 226 W HN 0.142 nan 8.180 nan 0.000 0.551 227 K N -0.147 120.237 120.400 -0.027 0.000 2.103 227 K HA -0.228 4.084 4.320 -0.013 0.000 0.207 227 K C 2.192 178.590 176.600 -0.337 0.000 1.048 227 K CA 2.007 58.113 56.287 -0.300 0.000 0.930 227 K CB -0.432 32.001 32.500 -0.112 0.000 0.716 227 K HN 0.119 nan 8.250 nan 0.000 0.444 228 Q N 0.544 120.243 119.800 -0.168 0.000 2.083 228 Q HA -0.086 4.246 4.340 -0.013 0.000 0.198 228 Q C 2.087 177.954 176.000 -0.222 0.000 0.969 228 Q CA 1.107 56.834 55.803 -0.127 0.000 0.838 228 Q CB -0.480 28.263 28.738 0.009 0.000 0.900 228 Q HN 0.356 nan 8.270 nan 0.000 0.436 229 L N 0.291 121.341 121.223 -0.289 0.000 1.970 229 L HA -0.083 4.249 4.340 -0.013 0.000 0.212 229 L C 2.218 178.730 176.870 -0.595 0.000 1.071 229 L CA 2.006 56.562 54.840 -0.473 0.000 0.751 229 L CB -0.762 40.888 42.059 -0.681 0.000 0.889 229 L HN 0.343 nan 8.230 nan 0.000 0.432 230 I N -0.250 119.791 120.570 -0.882 0.000 2.454 230 I HA -0.138 4.024 4.170 -0.013 0.000 0.254 230 I C 2.151 177.960 176.117 -0.513 0.000 1.156 230 I CA 1.343 62.142 61.300 -0.834 0.000 1.433 230 I CB -0.507 36.761 38.000 -1.218 0.000 1.082 230 I HN 0.322 nan 8.210 nan 0.000 0.432 231 A N 0.003 122.566 122.820 -0.429 0.000 2.238 231 A HA 0.485 4.797 4.320 -0.013 0.000 0.208 231 A C 1.396 178.854 177.584 -0.210 0.000 1.177 231 A CA 0.572 52.448 52.037 -0.269 0.000 0.804 231 A CB -1.282 17.589 19.000 -0.216 0.000 0.823 231 A HN 0.663 nan 8.150 nan 0.000 0.482 238 K N 0.724 121.194 120.400 0.117 0.000 3.216 238 K HA 0.641 4.953 4.320 -0.013 0.000 0.277 238 K C 1.253 177.905 176.600 0.088 0.000 1.246 238 K CA 0.153 56.511 56.287 0.118 0.000 1.227 238 K CB -1.064 nan 32.500 nan 0.000 1.487 238 K HN 2.445 nan 8.250 nan 0.000 0.341 239 G N 0.467 109.298 108.800 0.051 0.000 2.255 239 G HA2 -0.144 3.808 3.960 -0.013 0.000 0.239 239 G HA3 -0.144 3.808 3.960 -0.013 0.000 0.239 239 G C -0.155 174.777 174.900 0.053 0.000 1.083 239 G CA -0.036 45.091 45.100 0.045 0.000 0.826 239 G HN 0.603 nan 8.290 nan 0.000 0.493 240 I N 0.518 121.106 120.570 0.031 0.000 2.378 240 I HA 0.296 4.458 4.170 -0.013 0.000 0.291 240 I C -0.264 175.865 176.117 0.020 0.000 0.992 240 I CA -0.915 60.415 61.300 0.051 0.000 1.154 240 I CB 1.655 39.656 38.000 0.002 0.000 1.315 240 I HN 0.062 nan 8.210 nan 0.000 0.448 241 D N 6.793 127.238 120.400 0.075 0.000 2.343 241 D HA 0.193 4.825 4.640 -0.013 0.000 0.255 241 D C 0.336 176.673 176.300 0.061 0.000 1.187 241 D CA 0.160 54.193 54.000 0.056 0.000 0.875 241 D CB 1.242 42.092 40.800 0.083 0.000 1.136 241 D HN 0.442 nan 8.370 nan 0.000 0.469 242 L N 2.854 124.017 121.223 -0.101 0.000 2.700 242 L HA 0.112 4.444 4.340 -0.013 0.000 0.234 242 L C 0.857 177.561 176.870 -0.276 0.000 1.156 242 L CA -0.154 54.471 54.840 -0.359 0.000 0.946 242 L CB 0.157 41.963 42.059 -0.421 0.000 1.216 242 L HN 0.240 nan 8.230 nan 0.000 0.493 243 T N 2.240 116.750 114.554 -0.073 0.000 2.905 243 T HA 0.099 4.441 4.350 -0.013 0.000 0.299 243 T C 0.109 174.835 174.700 0.043 0.000 1.024 243 T CA 0.340 62.430 62.100 -0.017 0.000 1.151 243 T CB 0.057 68.937 68.868 0.020 0.000 0.987 243 T HN 0.510 nan 8.240 nan 0.000 0.535 244 N N -0.050 118.673 118.700 0.038 0.000 2.525 244 N HA 0.516 5.248 4.740 -0.013 0.000 0.270 244 N C -0.079 175.470 175.510 0.065 0.000 1.321 244 N CA -1.025 52.095 53.050 0.117 0.000 0.797 244 N CB 1.500 40.087 38.487 0.166 0.000 1.529 244 N HN 0.276 nan 8.380 nan 0.000 0.491 245 V N -3.714 116.257 119.914 0.096 0.000 3.346 245 V HA 0.385 4.497 4.120 -0.013 0.000 0.309 245 V C 0.576 176.792 176.094 0.203 0.000 1.457 245 V CA 0.828 63.119 62.300 -0.015 0.000 1.069 245 V CB -0.314 31.493 31.823 -0.027 0.000 0.944 245 V HN 0.969 nan 8.190 nan 0.000 0.449 246 T N -2.103 112.647 114.554 0.328 0.000 3.058 246 T HA 0.442 4.784 4.350 -0.013 0.000 0.278 246 T C 0.357 175.211 174.700 0.257 0.000 0.974 246 T CA 0.087 62.372 62.100 0.308 0.000 0.893 246 T CB -0.071 68.927 68.868 0.216 0.000 1.138 246 T HN 0.349 nan 8.240 nan 0.000 0.529 247 L N 2.070 123.453 121.223 0.266 0.000 2.504 247 L HA 0.426 4.758 4.340 -0.013 0.000 0.249 247 L C -2.136 174.548 176.870 -0.311 0.000 1.120 247 L CA -2.300 52.566 54.840 0.045 0.000 0.997 247 L CB 1.349 43.472 42.059 0.108 0.000 1.349 247 L HN -0.091 nan 8.230 nan 0.000 0.439 248 P HA -0.148 nan 4.420 nan 0.000 0.221 248 P C 0.886 177.775 177.300 -0.685 0.000 1.145 248 P CA 1.529 63.811 63.100 -1.363 0.000 0.795 248 P CB 0.128 31.391 31.700 -0.729 0.000 0.775 249 D N -1.364 118.826 120.400 -0.349 0.000 2.525 249 D HA 0.165 4.797 4.640 -0.013 0.000 0.229 249 D C 0.479 176.694 176.300 -0.141 0.000 1.202 249 D CA -0.001 53.881 54.000 -0.197 0.000 0.828 249 D CB -0.619 nan 40.800 nan 0.000 1.008 249 D HN 0.181 nan 8.370 nan 0.000 0.493 250 T N -3.159 111.316 114.554 -0.131 0.000 2.902 250 T HA 0.518 4.860 4.350 -0.013 0.000 0.283 250 T C -1.796 172.872 174.700 -0.052 0.000 1.009 250 T CA -1.519 60.521 62.100 -0.101 0.000 1.051 250 T CB 1.988 70.794 68.868 -0.104 0.000 0.999 250 T HN -0.154 nan 8.240 nan 0.000 0.474 251 P HA -0.045 nan 4.420 nan 0.000 0.219 251 P C 1.216 178.502 177.300 -0.023 0.000 1.146 251 P CA 1.085 64.155 63.100 -0.050 0.000 0.808 251 P CB -0.227 31.426 31.700 -0.078 0.000 0.779 252 T N -6.891 107.642 114.554 -0.035 0.000 3.085 252 T HA 0.084 4.426 4.350 -0.013 0.000 0.264 252 T C 0.395 175.111 174.700 0.026 0.000 1.019 252 T CA -0.641 61.439 62.100 -0.034 0.000 0.910 252 T CB -1.022 67.782 68.868 -0.107 0.000 1.059 252 T HN -0.125 nan 8.240 nan 0.000 0.542 253 Y N 2.976 123.236 120.300 -0.068 0.000 2.881 253 Y HA 0.293 4.833 4.550 -0.017 0.000 0.335 253 Y C 0.311 176.198 175.900 -0.022 0.000 1.263 253 Y CA 0.156 58.235 58.100 -0.034 0.000 1.572 253 Y CB 0.096 38.539 38.460 -0.028 0.000 1.237 253 Y HN 0.272 nan 8.280 nan 0.000 0.568 254 S N 6.237 121.706 115.700 -0.385 0.000 2.536 254 S HA 0.262 4.724 4.470 -0.013 0.000 0.246 254 S C 0.219 174.595 174.600 -0.374 0.000 1.077 254 S CA -0.860 57.138 58.200 -0.336 0.000 1.091 254 S CB 0.436 63.552 63.200 -0.141 0.000 1.148 254 S HN 0.840 nan 8.310 nan 0.000 0.447 255 K N 2.170 122.287 120.400 -0.471 0.000 2.211 255 K HA -0.026 4.286 4.320 -0.013 0.000 0.203 255 K C 2.121 178.628 176.600 -0.156 0.000 1.050 255 K CA 1.224 57.332 56.287 -0.298 0.000 0.945 255 K CB -0.115 32.243 32.500 -0.237 0.000 0.732 255 K HN 0.643 nan 8.250 nan 0.000 0.451 256 A N 1.614 124.354 122.820 -0.134 0.000 2.019 256 A HA -0.096 4.216 4.320 -0.013 0.000 0.219 256 A C 2.345 179.884 177.584 -0.075 0.000 1.164 256 A CA 1.584 53.571 52.037 -0.085 0.000 0.644 256 A CB -0.503 18.456 19.000 -0.068 0.000 0.805 256 A HN 0.318 nan 8.150 nan 0.000 0.449 257 A N -0.547 122.224 122.820 -0.081 0.000 1.948 257 A HA -0.170 4.142 4.320 -0.013 0.000 0.220 257 A C 2.457 180.006 177.584 -0.060 0.000 1.177 257 A CA 2.209 54.213 52.037 -0.055 0.000 0.636 257 A CB -0.975 18.001 19.000 -0.040 0.000 0.815 257 A HN 0.564 nan 8.150 nan 0.000 0.449 258 S N -0.297 115.365 115.700 -0.064 0.000 2.368 258 S HA -0.178 4.284 4.470 -0.013 0.000 0.225 258 S C 1.551 176.101 174.600 -0.084 0.000 1.030 258 S CA 1.669 59.831 58.200 -0.065 0.000 0.999 258 S CB -0.503 62.672 63.200 -0.042 0.000 0.844 258 S HN 0.628 nan 8.310 nan 0.000 0.459 259 D N 1.069 121.427 120.400 -0.071 0.000 2.277 259 D HA 0.096 4.728 4.640 -0.013 0.000 0.208 259 D C 1.899 178.157 176.300 -0.071 0.000 0.962 259 D CA 0.923 54.884 54.000 -0.065 0.000 0.865 259 D CB -0.303 40.467 40.800 -0.050 0.000 0.939 259 D HN 0.511 nan 8.370 nan 0.000 0.510 260 A N 0.742 123.518 122.820 -0.073 0.000 2.168 260 A HA -0.008 4.304 4.320 -0.013 0.000 0.215 260 A C 1.007 178.532 177.584 -0.098 0.000 1.152 260 A CA 0.104 52.101 52.037 -0.067 0.000 0.716 260 A CB -0.139 18.832 19.000 -0.049 0.000 0.794 260 A HN 0.029 nan 8.150 nan 0.000 0.465 261 I N 1.295 121.768 120.570 -0.162 0.000 2.471 261 I HA 0.206 4.368 4.170 -0.013 0.000 0.286 261 I C -2.157 173.841 176.117 -0.199 0.000 1.079 261 I CA -2.961 58.171 61.300 -0.280 0.000 1.398 261 I CB -0.156 37.517 38.000 -0.545 0.000 1.403 261 I HN 0.006 nan 8.210 nan 0.000 0.530 262 P HA 0.138 nan 4.420 nan 0.000 0.270 262 P C -2.409 174.839 177.300 -0.086 0.000 1.227 262 P CA -0.678 62.371 63.100 -0.084 0.000 0.788 262 P CB -0.419 31.259 31.700 -0.037 0.000 0.926 263 P HA 0.115 nan 4.420 nan 0.000 0.274 263 P C -0.725 176.571 177.300 -0.008 0.000 1.237 263 P CA -0.293 62.789 63.100 -0.030 0.000 0.793 263 P CB 0.346 32.036 31.700 -0.016 0.000 0.977 264 A N 1.863 124.685 122.820 0.004 0.000 2.565 264 A HA 0.246 4.558 4.320 -0.013 0.000 0.237 264 A C 0.829 178.431 177.584 0.030 0.000 1.053 264 A CA 0.312 52.364 52.037 0.025 0.000 0.755 264 A CB -0.781 18.235 19.000 0.028 0.000 0.980 264 A HN 0.583 nan 8.150 nan 0.000 0.506 265 S N 0.533 116.260 115.700 0.044 0.000 2.480 265 S HA 0.548 5.010 4.470 -0.013 0.000 0.286 265 S C -0.098 174.534 174.600 0.053 0.000 1.180 265 S CA -0.085 58.143 58.200 0.048 0.000 1.075 265 S CB 0.833 64.069 63.200 0.059 0.000 0.996 265 S HN 1.985 nan 8.310 nan 0.000 0.487 266 L N 3.973 125.222 121.223 0.044 0.000 2.512 266 L HA 0.622 4.954 4.340 -0.013 0.000 0.247 266 L C 0.411 177.310 176.870 0.048 0.000 1.204 266 L CA -0.578 54.289 54.840 0.044 0.000 1.153 266 L CB -1.325 nan 42.059 nan 0.000 1.415 266 L HN 0.855 nan 8.230 nan 0.000 0.406 267 K N 2.277 122.714 120.400 0.062 0.000 2.159 267 K HA 0.796 5.108 4.320 -0.013 0.000 0.266 267 K C 0.547 177.183 176.600 0.060 0.000 0.975 267 K CA -0.092 56.230 56.287 0.060 0.000 0.865 267 K CB 2.211 34.751 32.500 0.067 0.000 1.087 267 K HN 0.761 nan 8.250 nan 0.000 0.446 268 A N 2.726 125.573 122.820 0.045 0.000 2.466 268 A HA 0.030 4.342 4.320 -0.013 0.000 0.238 268 A C -0.419 177.188 177.584 0.038 0.000 1.074 268 A CA -0.278 51.783 52.037 0.039 0.000 0.774 268 A CB 0.057 19.075 19.000 0.029 0.000 1.015 268 A HN 0.690 nan 8.150 nan 0.000 0.498 269 D N 0.883 121.301 120.400 0.030 0.000 2.525 269 D HA 0.351 4.983 4.640 -0.013 0.000 0.235 269 D C 0.704 177.015 176.300 0.018 0.000 1.137 269 D CA 1.361 55.369 54.000 0.014 0.000 0.868 269 D CB 0.517 41.321 40.800 0.008 0.000 1.180 269 D HN 0.745 nan 8.370 nan 0.000 0.465 270 A N 4.018 126.848 122.820 0.018 0.000 2.386 270 A HA 0.434 4.746 4.320 -0.013 0.000 0.248 270 A C -2.025 175.575 177.584 0.026 0.000 1.082 270 A CA -1.035 51.018 52.037 0.028 0.000 0.789 270 A CB -0.126 18.897 19.000 0.039 0.000 1.025 270 A HN 0.406 nan 8.150 nan 0.000 0.490 271 P HA 0.270 nan 4.420 nan 0.000 0.269 271 P C -0.822 176.478 177.300 -0.001 0.000 1.215 271 P CA 0.319 63.422 63.100 0.006 0.000 0.780 271 P CB 0.442 32.142 31.700 -0.000 0.000 0.898 272 I N 1.152 121.694 120.570 -0.046 0.000 2.412 272 I HA 0.189 4.351 4.170 -0.013 0.000 0.296 272 I C 0.816 176.828 176.117 -0.175 0.000 0.987 272 I CA -0.772 60.437 61.300 -0.152 0.000 1.180 272 I CB 1.119 38.971 38.000 -0.247 0.000 1.340 272 I HN 0.321 nan 8.210 nan 0.000 0.455 273 D N 4.732 125.010 120.400 -0.204 0.000 2.525 273 D HA -0.088 4.544 4.640 -0.013 0.000 0.235 273 D C 1.403 177.620 176.300 -0.139 0.000 1.137 273 D CA 0.269 54.189 54.000 -0.134 0.000 0.868 273 D CB 0.910 41.645 40.800 -0.108 0.000 1.180 273 D HN 0.604 nan 8.370 nan 0.000 0.465 274 K N 1.455 121.806 120.400 -0.081 0.000 2.280 274 K HA -0.185 4.127 4.320 -0.013 0.000 0.202 274 K C 1.623 178.189 176.600 -0.056 0.000 1.047 274 K CA 1.384 57.632 56.287 -0.065 0.000 0.942 274 K CB -0.193 32.282 32.500 -0.043 0.000 0.739 274 K HN 0.405 nan 8.250 nan 0.000 0.457 275 S N 1.432 117.104 115.700 -0.047 0.000 2.400 275 S HA -0.129 4.333 4.470 -0.013 0.000 0.232 275 S C 1.923 176.528 174.600 0.009 0.000 1.025 275 S CA 0.924 59.119 58.200 -0.008 0.000 0.993 275 S CB -0.404 62.806 63.200 0.016 0.000 0.808 275 S HN 0.279 nan 8.310 nan 0.000 0.478 276 I N 2.884 123.413 120.570 -0.068 0.000 2.756 276 I HA -0.061 4.101 4.170 -0.013 0.000 0.262 276 I C 1.509 177.633 176.117 0.012 0.000 1.225 276 I CA 0.708 61.973 61.300 -0.058 0.000 1.472 276 I CB -1.538 36.286 38.000 -0.293 0.000 1.094 276 I HN 0.226 nan 8.210 nan 0.000 0.454 277 D N 1.093 121.482 120.400 -0.019 0.000 2.218 277 D HA -0.146 4.486 4.640 -0.013 0.000 0.204 277 D C 1.350 177.644 176.300 -0.009 0.000 0.976 277 D CA 0.684 54.666 54.000 -0.029 0.000 0.853 277 D CB -0.110 40.657 40.800 -0.056 0.000 0.939 277 D HN 0.317 nan 8.370 nan 0.000 0.481 278 K N 0.414 120.833 120.400 0.031 0.000 2.489 278 K HA -0.081 4.231 4.320 -0.013 0.000 0.278 278 K C -0.559 176.107 176.600 0.110 0.000 1.000 278 K CA -0.231 56.053 56.287 -0.004 0.000 1.012 278 K CB 0.430 32.838 32.500 -0.153 0.000 0.903 278 K HN -0.095 nan 8.250 nan 0.000 0.485 279 W N 5.844 127.098 121.300 -0.077 0.000 2.335 279 W HA 0.274 4.925 4.660 -0.014 0.000 0.307 279 W C -1.108 175.302 176.519 -0.181 0.000 1.117 279 W CA -1.111 56.206 57.345 -0.048 0.000 1.228 279 W CB 0.067 29.510 29.460 -0.028 0.000 1.240 279 W HN 0.429 nan 8.180 nan 0.000 0.468 280 F N 4.988 125.032 119.950 0.156 0.000 2.404 280 F HA 0.343 4.862 4.527 -0.012 0.000 0.339 280 F C -0.194 175.478 175.800 -0.213 0.000 1.105 280 F CA -0.535 57.501 58.000 0.061 0.000 1.087 280 F CB 0.615 39.654 39.000 0.065 0.000 1.143 280 F HN -0.010 nan 8.300 nan 0.000 0.491 281 F N 5.343 125.356 119.950 0.105 0.000 2.291 281 F HA 0.512 5.031 4.527 -0.013 0.000 0.368 281 F C 0.113 175.945 175.800 0.054 0.000 1.085 281 F CA -0.684 57.317 58.000 0.001 0.000 1.165 281 F CB 0.338 39.237 39.000 -0.168 0.000 1.429 281 F HN 0.229 nan 8.300 nan 0.000 0.503 282 I N 0.000 120.665 120.570 0.158 0.000 2.984 282 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 282 I CA 0.000 61.368 61.300 0.113 0.000 1.566 282 I CB 0.000 38.049 38.000 0.082 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494