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 2ihp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNXXXXXX XAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI 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 0.000 174.570 174.700 -0.216 0.000 1.109 1 T CA 0.000 61.986 62.100 -0.189 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 2 Y N 2.631 122.960 120.300 0.049 0.000 2.320 2 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 2 Y C 1.350 177.300 175.900 0.084 0.000 1.055 2 Y CA -0.519 57.617 58.100 0.060 0.000 1.143 2 Y CB 1.399 39.892 38.460 0.055 0.000 1.193 2 Y HN 0.817 nan 8.280 nan 0.000 0.477 3 T N -1.928 112.779 114.554 0.256 0.000 2.724 3 T HA 0.815 5.165 4.350 -0.000 0.000 0.274 3 T C -0.269 174.545 174.700 0.190 0.000 0.984 3 T CA -0.896 61.319 62.100 0.191 0.000 1.024 3 T CB 1.644 70.579 68.868 0.111 0.000 1.320 3 T HN 0.517 nan 8.240 nan 0.000 0.555 4 T N -1.306 113.340 114.554 0.154 0.000 2.907 4 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 4 T C -0.803 173.959 174.700 0.103 0.000 1.043 4 T CA -1.016 61.169 62.100 0.141 0.000 1.003 4 T CB 1.904 70.873 68.868 0.168 0.000 1.084 4 T HN 0.903 nan 8.240 nan 0.000 0.483 5 R N 1.692 122.262 120.500 0.116 0.000 2.409 5 R HA 0.364 4.704 4.340 -0.000 0.000 0.313 5 R C -0.810 175.557 176.300 0.111 0.000 0.953 5 R CA -0.540 55.620 56.100 0.101 0.000 0.849 5 R CB 1.490 31.843 30.300 0.088 0.000 1.171 5 R HN 0.851 nan 8.270 nan 0.000 0.458 6 Q N 5.282 125.125 119.800 0.071 0.000 2.274 6 Q HA 0.284 4.624 4.340 -0.000 0.000 0.256 6 Q C -0.729 175.307 176.000 0.060 0.000 0.927 6 Q CA -0.712 55.113 55.803 0.036 0.000 0.939 6 Q CB 0.967 29.755 28.738 0.083 0.000 1.201 6 Q HN 0.456 nan 8.270 nan 0.000 0.426 7 I N 3.076 123.672 120.570 0.044 0.000 2.498 7 I HA 0.568 4.738 4.170 -0.000 0.000 0.301 7 I C 0.898 177.064 176.117 0.083 0.000 0.984 7 I CA 0.352 61.697 61.300 0.075 0.000 1.204 7 I CB 0.522 38.595 38.000 0.121 0.000 1.362 7 I HN 0.897 nan 8.210 nan 0.000 0.471 8 G N 3.913 112.775 108.800 0.103 0.000 2.855 8 G HA2 0.144 4.104 3.960 -0.000 0.000 0.352 8 G HA3 0.144 4.104 3.960 -0.000 0.000 0.352 8 G C -0.340 174.671 174.900 0.184 0.000 1.415 8 G CA -0.313 44.868 45.100 0.135 0.000 0.871 8 G HN 1.089 nan 8.290 nan 0.000 0.543 9 A N 0.117 123.033 122.820 0.160 0.000 2.327 9 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 9 A C 0.738 178.392 177.584 0.118 0.000 1.127 9 A CA 0.558 52.673 52.037 0.131 0.000 0.810 9 A CB 0.753 19.797 19.000 0.072 0.000 1.066 9 A HN 1.071 nan 8.150 nan 0.000 0.492 10 K N 1.126 121.521 120.400 -0.008 0.000 2.469 10 K HA 0.016 4.336 4.320 -0.000 0.000 0.274 10 K C 0.005 176.444 176.600 -0.268 0.000 0.983 10 K CA 0.974 56.993 56.287 -0.447 0.000 0.974 10 K CB -0.151 32.112 32.500 -0.396 0.000 0.913 10 K HN 0.843 nan 8.250 nan 0.000 0.493 11 N N 0.151 118.637 118.700 -0.356 0.000 2.776 11 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 11 N C -1.121 174.387 175.510 -0.003 0.000 1.112 11 N CA 0.959 53.950 53.050 -0.098 0.000 0.733 11 N CB -1.329 37.172 38.487 0.024 0.000 1.097 11 N HN 0.795 nan 8.380 nan 0.000 0.558 12 T N -3.683 110.869 114.554 -0.004 0.000 2.887 12 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 12 T C 0.907 175.653 174.700 0.076 0.000 1.087 12 T CA -1.067 61.066 62.100 0.054 0.000 1.009 12 T CB 1.569 70.479 68.868 0.069 0.000 1.203 12 T HN 0.026 nan 8.240 nan 0.000 0.518 13 L N 0.070 121.334 121.223 0.068 0.000 2.275 13 L HA 0.033 4.373 4.340 -0.000 0.000 0.215 13 L C 2.243 179.161 176.870 0.080 0.000 1.119 13 L CA 1.197 56.075 54.840 0.063 0.000 0.790 13 L CB -0.453 41.635 42.059 0.049 0.000 0.919 13 L HN 0.714 nan 8.230 nan 0.000 0.443 14 E N -1.358 118.900 120.200 0.097 0.000 2.435 14 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 14 E C 0.057 176.735 176.600 0.130 0.000 1.029 14 E CA -0.054 56.404 56.400 0.097 0.000 0.865 14 E CB -0.035 29.717 29.700 0.087 0.000 0.833 14 E HN 0.270 nan 8.360 nan 0.000 0.510 15 Y N 2.400 122.708 120.300 0.015 0.000 2.632 15 Y HA 0.046 4.596 4.550 0.001 0.000 0.329 15 Y C -0.290 175.603 175.900 -0.012 0.000 1.174 15 Y CA 0.109 58.215 58.100 0.010 0.000 1.469 15 Y CB 0.248 38.709 38.460 0.001 0.000 1.242 15 Y HN -0.261 nan 8.280 nan 0.000 0.540 16 K N 5.026 125.166 120.400 -0.435 0.000 2.498 16 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 16 K C -1.813 174.424 176.600 -0.606 0.000 0.933 16 K CA -1.099 54.891 56.287 -0.496 0.000 0.806 16 K CB 2.528 34.877 32.500 -0.252 0.000 1.301 16 K HN 0.346 nan 8.250 nan 0.000 0.432 17 V N 3.183 122.734 119.914 -0.605 0.000 2.444 17 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 17 V C -1.256 174.637 176.094 -0.335 0.000 1.022 17 V CA -0.837 61.249 62.300 -0.357 0.000 0.850 17 V CB 0.618 32.279 31.823 -0.270 0.000 0.992 17 V HN 0.590 nan 8.190 nan 0.000 0.426 18 Y N 4.052 124.302 120.300 -0.083 0.000 2.387 18 Y HA 0.593 5.141 4.550 -0.004 0.000 0.330 18 Y C 0.451 176.346 175.900 -0.009 0.000 1.133 18 Y CA -0.786 57.291 58.100 -0.039 0.000 1.152 18 Y CB 1.378 39.825 38.460 -0.022 0.000 1.215 18 Y HN 0.442 nan 8.280 nan 0.000 0.466 19 I N 2.867 123.523 120.570 0.143 0.000 2.395 19 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 19 I C -0.297 175.923 176.117 0.171 0.000 1.023 19 I CA -0.254 61.115 61.300 0.115 0.000 1.350 19 I CB 0.825 38.830 38.000 0.008 0.000 1.409 19 I HN 0.580 nan 8.210 nan 0.000 0.507 20 E N 5.773 126.088 120.200 0.191 0.000 2.195 20 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 20 E C -0.783 175.968 176.600 0.251 0.000 0.923 20 E CA -0.966 55.539 56.400 0.175 0.000 0.790 20 E CB 2.318 32.088 29.700 0.117 0.000 1.155 20 E HN 0.344 nan 8.360 nan 0.000 0.402 21 K N 2.822 123.336 120.400 0.189 0.000 2.339 21 K HA 0.088 4.408 4.320 -0.000 0.000 0.264 21 K C -1.005 175.603 176.600 0.014 0.000 0.986 21 K CA -0.418 55.919 56.287 0.083 0.000 0.866 21 K CB 0.614 33.171 32.500 0.094 0.000 1.103 21 K HN 0.437 nan 8.250 nan 0.000 0.441 22 D N 3.831 124.213 120.400 -0.030 0.000 2.686 22 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 22 D C 0.692 176.995 176.300 0.004 0.000 1.160 22 D CA 1.710 55.698 54.000 -0.020 0.000 0.645 22 D CB -1.153 39.628 40.800 -0.033 0.000 1.039 22 D HN 1.100 nan 8.370 nan 0.000 0.423 23 G N -1.746 107.067 108.800 0.022 0.000 2.205 23 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 23 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 23 G C 0.310 175.221 174.900 0.019 0.000 0.980 23 G CA 0.600 45.713 45.100 0.021 0.000 0.632 23 G HN 0.515 nan 8.290 nan 0.000 0.533 24 K N 1.026 121.443 120.400 0.028 0.000 2.274 24 K HA 0.617 4.937 4.320 -0.000 0.000 0.262 24 K C -2.470 174.155 176.600 0.042 0.000 0.961 24 K CA -1.454 54.844 56.287 0.019 0.000 0.833 24 K CB 2.088 34.598 32.500 0.017 0.000 1.102 24 K HN 0.196 nan 8.250 nan 0.000 0.436 25 P HA 0.036 nan 4.420 nan 0.000 0.265 25 P C -0.344 177.003 177.300 0.078 0.000 1.193 25 P CA -0.196 62.927 63.100 0.038 0.000 0.765 25 P CB 0.469 32.116 31.700 -0.088 0.000 0.823 26 V N 0.017 120.010 119.914 0.133 0.000 3.126 26 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 26 V C -0.120 176.066 176.094 0.153 0.000 1.138 26 V CA -1.096 61.288 62.300 0.141 0.000 1.034 26 V CB 1.856 33.779 31.823 0.167 0.000 1.075 26 V HN 0.410 nan 8.190 nan 0.000 0.442 27 S N 0.937 116.728 115.700 0.152 0.000 2.510 27 S HA 0.516 4.986 4.470 -0.000 0.000 0.279 27 S C 1.274 175.913 174.600 0.066 0.000 1.284 27 S CA 0.104 58.383 58.200 0.132 0.000 1.059 27 S CB 0.758 64.068 63.200 0.183 0.000 0.901 27 S HN 1.703 nan 8.310 nan 0.000 0.491 28 A N 5.377 128.207 122.820 0.018 0.000 2.066 28 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 28 A C 1.637 179.196 177.584 -0.042 0.000 1.157 28 A CA 0.747 52.755 52.037 -0.048 0.000 0.670 28 A CB -0.564 18.382 19.000 -0.090 0.000 0.804 28 A HN 0.954 nan 8.150 nan 0.000 0.453 29 F N -1.248 118.537 119.950 -0.275 0.000 2.179 29 F HA -0.073 4.451 4.527 -0.006 0.000 0.292 29 F C 2.466 178.046 175.800 -0.367 0.000 1.089 29 F CA 1.014 58.769 58.000 -0.409 0.000 1.295 29 F CB 0.231 38.835 39.000 -0.660 0.000 1.041 29 F HN 0.325 nan 8.300 nan 0.000 0.487 30 H N -1.545 117.649 119.070 0.207 0.000 2.604 30 H HA 0.108 4.660 4.556 -0.005 0.000 0.273 30 H C 0.774 176.203 175.328 0.169 0.000 0.971 30 H CA 0.454 56.636 56.048 0.224 0.000 1.249 30 H CB -0.100 29.820 29.762 0.263 0.000 1.449 30 H HN 0.281 nan 8.280 nan 0.000 0.512 31 D N 0.525 121.049 120.400 0.207 0.000 2.367 31 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 31 D C 0.525 176.898 176.300 0.121 0.000 1.034 31 D CA 0.177 54.291 54.000 0.189 0.000 0.861 31 D CB 1.078 41.995 40.800 0.195 0.000 0.943 31 D HN 0.144 nan 8.370 nan 0.000 0.515 32 I N 3.126 123.704 120.570 0.014 0.000 2.312 32 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 32 I C -2.270 173.811 176.117 -0.060 0.000 1.031 32 I CA -2.740 58.527 61.300 -0.055 0.000 1.293 32 I CB 0.434 38.304 38.000 -0.216 0.000 1.403 32 I HN -0.379 nan 8.210 nan 0.000 0.484 33 P HA -0.016 nan 4.420 nan 0.000 0.265 33 P C 0.925 178.151 177.300 -0.123 0.000 1.193 33 P CA -0.238 62.854 63.100 -0.014 0.000 0.765 33 P CB 0.784 32.525 31.700 0.068 0.000 0.823 34 L N 4.520 125.591 121.223 -0.254 0.000 2.012 34 L HA -0.103 4.236 4.340 -0.000 0.000 0.210 34 L C 0.245 176.837 176.870 -0.463 0.000 1.073 34 L CA 1.797 56.354 54.840 -0.472 0.000 0.748 34 L CB -1.071 40.454 42.059 -0.890 0.000 0.891 34 L HN 0.261 nan 8.230 nan 0.000 0.431 35 Y N -1.012 119.171 120.300 -0.195 0.000 2.326 35 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 35 Y C 1.150 176.963 175.900 -0.146 0.000 1.023 35 Y CA -0.186 57.773 58.100 -0.235 0.000 1.143 35 Y CB 1.144 39.450 38.460 -0.256 0.000 1.183 35 Y HN 0.067 nan 8.280 nan 0.000 0.485 36 A N 1.575 124.391 122.820 -0.006 0.000 1.930 36 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 36 A C 0.272 177.847 177.584 -0.015 0.000 1.176 36 A CA 1.477 53.517 52.037 0.004 0.000 0.632 36 A CB 0.059 19.056 19.000 -0.005 0.000 0.819 36 A HN 0.645 nan 8.150 nan 0.000 0.445 37 D N -1.506 118.862 120.400 -0.054 0.000 2.323 37 D HA 0.202 4.841 4.640 -0.000 0.000 0.242 37 D C 0.423 176.619 176.300 -0.174 0.000 1.347 37 D CA -0.399 53.544 54.000 -0.094 0.000 0.988 37 D CB 0.835 41.581 40.800 -0.090 0.000 1.314 37 D HN 0.119 nan 8.370 nan 0.000 0.564 38 K N 1.833 122.079 120.400 -0.256 0.000 2.057 38 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 38 K C 1.859 178.199 176.600 -0.433 0.000 1.049 38 K CA 2.061 57.983 56.287 -0.608 0.000 0.931 38 K CB 0.248 32.314 32.500 -0.724 0.000 0.714 38 K HN 0.390 nan 8.250 nan 0.000 0.440 39 E N 0.999 121.040 120.200 -0.265 0.000 2.153 39 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 39 E C 1.306 177.809 176.600 -0.163 0.000 0.988 39 E CA 1.634 57.920 56.400 -0.191 0.000 0.811 39 E CB -0.536 29.086 29.700 -0.131 0.000 0.746 39 E HN 0.413 nan 8.360 nan 0.000 0.466 40 N N 0.587 119.189 118.700 -0.163 0.000 2.214 40 N HA 0.009 4.749 4.740 -0.000 0.000 0.214 40 N C -0.369 175.039 175.510 -0.169 0.000 1.132 40 N CA 0.239 53.210 53.050 -0.131 0.000 0.856 40 N CB 0.687 39.114 38.487 -0.100 0.000 1.020 40 N HN 0.310 nan 8.380 nan 0.000 0.509 41 N N 1.031 119.580 118.700 -0.252 0.000 2.727 41 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 41 N C -0.803 174.350 175.510 -0.595 0.000 1.048 41 N CA 0.692 53.498 53.050 -0.406 0.000 0.714 41 N CB -0.969 37.396 38.487 -0.204 0.000 0.959 41 N HN 0.277 nan 8.380 nan 0.000 0.544 42 I N 0.923 121.233 120.570 -0.433 0.000 2.325 42 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 42 I C 0.809 176.648 176.117 -0.462 0.000 1.019 42 I CA -0.264 60.836 61.300 -0.333 0.000 1.302 42 I CB -0.228 37.687 38.000 -0.142 0.000 1.401 42 I HN -0.107 nan 8.210 nan 0.000 0.485 43 F N 4.352 124.209 119.950 -0.155 0.000 2.425 43 F HA 0.393 4.920 4.527 -0.000 0.000 0.331 43 F C 0.949 176.646 175.800 -0.172 0.000 1.085 43 F CA -0.746 57.041 58.000 -0.355 0.000 1.028 43 F CB 0.766 39.285 39.000 -0.801 0.000 1.177 43 F HN 0.352 nan 8.300 nan 0.000 0.487 44 N N 2.926 121.630 118.700 0.007 0.000 2.458 44 N HA 0.224 4.964 4.740 -0.000 0.000 0.270 44 N C -0.747 174.846 175.510 0.138 0.000 1.102 44 N CA -0.099 52.972 53.050 0.034 0.000 0.967 44 N CB 1.325 39.792 38.487 -0.033 0.000 1.078 44 N HN 0.636 nan 8.380 nan 0.000 0.471 45 M N 2.523 122.193 119.600 0.117 0.000 2.268 45 M HA 0.298 4.778 4.480 -0.000 0.000 0.344 45 M C -1.211 175.027 176.300 -0.103 0.000 1.106 45 M CA -0.809 54.524 55.300 0.055 0.000 1.010 45 M CB 1.159 33.739 32.600 -0.033 0.000 1.649 45 M HN 0.034 nan 8.290 nan 0.000 0.443 46 V N 5.905 125.727 119.914 -0.153 0.000 2.385 46 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 46 V C -0.130 175.828 176.094 -0.227 0.000 1.043 46 V CA -0.626 61.555 62.300 -0.199 0.000 0.906 46 V CB 1.058 32.766 31.823 -0.192 0.000 0.995 46 V HN 0.659 nan 8.190 nan 0.000 0.467 47 V N 5.506 125.281 119.914 -0.233 0.000 2.530 47 V HA 0.208 4.327 4.120 -0.000 0.000 0.282 47 V C 0.890 176.878 176.094 -0.178 0.000 1.048 47 V CA 0.044 62.208 62.300 -0.227 0.000 0.997 47 V CB 1.171 32.840 31.823 -0.257 0.000 0.987 47 V HN 0.985 nan 8.190 nan 0.000 0.477 48 E N 3.838 123.951 120.200 -0.145 0.000 2.175 48 E HA 0.324 4.673 4.350 -0.000 0.000 0.195 48 E C -0.114 176.431 176.600 -0.091 0.000 0.934 48 E CA 0.409 56.751 56.400 -0.097 0.000 0.870 48 E CB 0.596 30.259 29.700 -0.062 0.000 0.838 48 E HN 0.581 nan 8.360 nan 0.000 0.474 49 I N 2.427 122.922 120.570 -0.123 0.000 2.439 49 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 49 I C -2.611 173.407 176.117 -0.164 0.000 1.021 49 I CA -2.679 58.498 61.300 -0.205 0.000 1.091 49 I CB 2.004 39.693 38.000 -0.520 0.000 1.242 49 I HN -0.229 nan 8.210 nan 0.000 0.439 50 P HA 0.097 nan 4.420 nan 0.000 0.271 50 P C -0.401 176.827 177.300 -0.121 0.000 1.218 50 P CA -0.427 62.620 63.100 -0.089 0.000 0.780 50 P CB 0.529 32.218 31.700 -0.019 0.000 0.901 51 R N 2.990 123.370 120.500 -0.201 0.000 2.583 51 R HA -0.086 4.253 4.340 -0.000 0.000 0.274 51 R C -0.051 176.127 176.300 -0.203 0.000 0.998 51 R CA 0.440 56.316 56.100 -0.375 0.000 1.081 51 R CB -0.227 29.631 30.300 -0.736 0.000 0.940 51 R HN 0.550 nan 8.270 nan 0.000 0.413 52 W N 0.698 121.926 121.300 -0.120 0.000 3.105 52 W HA -0.243 4.417 4.660 0.000 0.000 0.308 52 W C -0.036 176.272 176.519 -0.352 0.000 1.182 52 W CA 0.974 58.144 57.345 -0.292 0.000 0.612 52 W CB -2.839 26.485 29.460 -0.227 0.000 2.238 52 W HN 0.707 nan 8.180 nan 0.000 1.307 53 T N -2.643 111.931 114.554 0.033 0.000 2.949 53 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 53 T C 0.968 175.777 174.700 0.182 0.000 1.034 53 T CA -0.207 61.928 62.100 0.058 0.000 1.018 53 T CB 2.335 71.230 68.868 0.045 0.000 1.135 53 T HN -0.007 nan 8.240 nan 0.000 0.532 54 N N -0.252 118.590 118.700 0.236 0.000 2.445 54 N HA 0.196 4.936 4.740 -0.000 0.000 0.204 54 N C 0.698 176.436 175.510 0.381 0.000 1.098 54 N CA -0.017 53.260 53.050 0.378 0.000 0.859 54 N CB 0.388 39.109 38.487 0.390 0.000 1.249 54 N HN 0.861 nan 8.380 nan 0.000 0.462 55 A N 1.961 124.927 122.820 0.244 0.000 2.524 55 A HA 0.022 4.342 4.320 -0.000 0.000 0.250 55 A C 0.516 178.033 177.584 -0.112 0.000 1.078 55 A CA 0.183 52.151 52.037 -0.115 0.000 0.761 55 A CB 0.023 18.915 19.000 -0.180 0.000 1.012 55 A HN 0.113 nan 8.150 nan 0.000 0.500 56 K N 3.969 124.276 120.400 -0.155 0.000 2.171 56 K HA 0.358 4.678 4.320 -0.000 0.000 0.274 56 K C -0.961 175.578 176.600 -0.101 0.000 1.110 56 K CA -0.005 56.244 56.287 -0.063 0.000 0.952 56 K CB -0.279 32.229 32.500 0.013 0.000 1.309 56 K HN 0.684 nan 8.250 nan 0.000 0.414 57 L N 3.585 124.747 121.223 -0.102 0.000 2.325 57 L HA 0.456 4.795 4.340 -0.000 0.000 0.279 57 L C -0.168 176.676 176.870 -0.043 0.000 1.054 57 L CA -0.569 54.242 54.840 -0.048 0.000 0.804 57 L CB 1.435 43.490 42.059 -0.005 0.000 1.200 57 L HN 0.583 nan 8.230 nan 0.000 0.436 58 E N 2.444 122.620 120.200 -0.039 0.000 2.372 58 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 58 E C -1.141 175.407 176.600 -0.086 0.000 0.946 58 E CA -0.844 55.529 56.400 -0.045 0.000 0.769 58 E CB 2.895 32.584 29.700 -0.019 0.000 1.230 58 E HN 0.427 nan 8.360 nan 0.000 0.442 59 I N 1.833 122.330 120.570 -0.122 0.000 2.821 59 I HA -0.075 4.094 4.170 -0.000 0.000 0.294 59 I C 0.747 176.786 176.117 -0.130 0.000 1.210 59 I CA 0.996 62.201 61.300 -0.158 0.000 1.430 59 I CB 0.204 38.068 38.000 -0.227 0.000 1.356 59 I HN 0.334 nan 8.210 nan 0.000 0.563 60 T N 6.583 121.075 114.554 -0.103 0.000 2.743 60 T HA 0.183 4.533 4.350 -0.000 0.000 0.293 60 T C 1.069 175.767 174.700 -0.003 0.000 0.945 60 T CA -0.553 61.517 62.100 -0.051 0.000 1.030 60 T CB 0.553 69.396 68.868 -0.041 0.000 0.912 60 T HN 0.589 nan 8.240 nan 0.000 0.483 61 K N 2.703 123.123 120.400 0.032 0.000 2.211 61 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 61 K C 1.865 178.556 176.600 0.151 0.000 1.050 61 K CA 1.333 57.713 56.287 0.155 0.000 0.945 61 K CB 0.226 32.839 32.500 0.187 0.000 0.732 61 K HN 0.816 nan 8.250 nan 0.000 0.451 62 E N 0.756 121.009 120.200 0.089 0.000 2.474 62 E HA 0.033 4.382 4.350 -0.000 0.000 0.194 62 E C -0.223 176.416 176.600 0.065 0.000 1.041 62 E CA 0.062 56.507 56.400 0.075 0.000 0.874 62 E CB 0.279 30.014 29.700 0.058 0.000 0.914 62 E HN 0.185 nan 8.360 nan 0.000 0.498 63 E N 1.471 121.707 120.200 0.060 0.000 2.214 63 E HA 0.218 4.568 4.350 -0.000 0.000 0.274 63 E C -0.820 175.834 176.600 0.090 0.000 0.977 63 E CA -0.695 55.741 56.400 0.061 0.000 0.827 63 E CB 1.692 31.412 29.700 0.033 0.000 1.130 63 E HN -0.035 nan 8.360 nan 0.000 0.394 64 T N 3.144 117.761 114.554 0.105 0.000 2.888 64 T HA 0.067 4.417 4.350 -0.000 0.000 0.301 64 T C 1.091 175.901 174.700 0.184 0.000 1.001 64 T CA 0.131 62.305 62.100 0.124 0.000 1.147 64 T CB 0.005 68.930 68.868 0.094 0.000 0.931 64 T HN 0.548 nan 8.240 nan 0.000 0.541 65 L N 1.567 122.897 121.223 0.177 0.000 4.884 65 L HA -0.279 4.060 4.340 -0.000 0.000 0.430 65 L C 0.398 177.351 176.870 0.139 0.000 1.087 65 L CA 0.157 55.118 54.840 0.203 0.000 1.033 65 L CB -1.764 40.459 42.059 0.272 0.000 2.030 65 L HN 0.895 nan 8.230 nan 0.000 0.762 66 N N -1.737 117.012 118.700 0.083 0.000 2.696 66 N HA -0.114 4.626 4.740 -0.000 0.000 0.256 66 N C -1.884 173.547 175.510 -0.132 0.000 1.031 66 N CA 1.033 54.086 53.050 0.004 0.000 0.730 66 N CB -0.942 37.582 38.487 0.062 0.000 0.894 66 N HN 0.436 nan 8.380 nan 0.000 0.544 67 P HA 0.162 nan 4.420 nan 0.000 0.272 67 P C 0.595 177.688 177.300 -0.346 0.000 1.240 67 P CA -0.211 62.549 63.100 -0.567 0.000 0.791 67 P CB 0.870 31.876 31.700 -1.156 0.000 0.978 68 I N 2.005 122.378 120.570 -0.329 0.000 2.371 68 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 68 I C 0.881 176.860 176.117 -0.230 0.000 1.028 68 I CA -0.265 60.903 61.300 -0.219 0.000 1.345 68 I CB 0.089 37.991 38.000 -0.164 0.000 1.407 68 I HN 0.293 nan 8.210 nan 0.000 0.501 69 I N 2.582 123.078 120.570 -0.123 0.000 3.145 69 I HA 0.510 4.679 4.170 -0.000 0.000 0.313 69 I C -0.791 175.341 176.117 0.025 0.000 1.122 69 I CA -1.073 60.197 61.300 -0.049 0.000 0.987 69 I CB 1.893 39.855 38.000 -0.063 0.000 1.236 69 I HN 0.489 nan 8.210 nan 0.000 0.453 70 Q N 1.971 121.812 119.800 0.069 0.000 2.286 70 Q HA 0.160 4.500 4.340 -0.000 0.000 0.257 70 Q C -0.760 175.211 176.000 -0.047 0.000 0.941 70 Q CA -0.319 55.472 55.803 -0.020 0.000 0.912 70 Q CB 1.052 29.742 28.738 -0.080 0.000 1.192 70 Q HN 0.674 nan 8.270 nan 0.000 0.410 71 D N 1.707 122.067 120.400 -0.066 0.000 2.443 71 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 71 D C -0.843 175.423 176.300 -0.056 0.000 1.136 71 D CA 0.622 54.594 54.000 -0.047 0.000 0.879 71 D CB 0.748 41.527 40.800 -0.035 0.000 1.195 71 D HN 0.558 nan 8.370 nan 0.000 0.443 72 T N -0.078 114.460 114.554 -0.026 0.000 2.906 72 T HA 0.604 4.953 4.350 -0.000 0.000 0.295 72 T C -0.724 173.973 174.700 -0.004 0.000 1.061 72 T CA -1.151 60.940 62.100 -0.016 0.000 1.000 72 T CB 1.708 70.574 68.868 -0.003 0.000 1.103 72 T HN 0.353 nan 8.240 nan 0.000 0.486 73 K N 0.826 121.228 120.400 0.003 0.000 2.541 73 K HA 0.428 4.747 4.320 -0.000 0.000 0.250 73 K C -0.620 175.987 176.600 0.011 0.000 0.950 73 K CA -0.770 55.520 56.287 0.005 0.000 0.805 73 K CB 0.852 33.352 32.500 -0.000 0.000 1.166 73 K HN 0.762 nan 8.250 nan 0.000 0.430 74 K N 2.708 123.115 120.400 0.011 0.000 3.071 74 K HA -0.267 4.052 4.320 -0.000 0.000 0.262 74 K C 0.491 177.102 176.600 0.018 0.000 0.977 74 K CA 0.862 57.158 56.287 0.014 0.000 0.721 74 K CB -1.608 30.899 32.500 0.012 0.000 1.293 74 K HN 1.161 nan 8.250 nan 0.000 0.475 75 G N -0.728 108.083 108.800 0.019 0.000 2.176 75 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 75 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 75 G C -0.195 174.723 174.900 0.031 0.000 0.979 75 G CA 0.445 45.560 45.100 0.024 0.000 0.641 75 G HN 0.159 nan 8.290 nan 0.000 0.530 76 K N 0.514 120.933 120.400 0.033 0.000 2.206 76 K HA 0.609 4.929 4.320 -0.000 0.000 0.264 76 K C 0.753 177.379 176.600 0.043 0.000 0.967 76 K CA -0.838 55.480 56.287 0.051 0.000 0.844 76 K CB 1.639 34.174 32.500 0.059 0.000 1.099 76 K HN 0.261 nan 8.250 nan 0.000 0.441 77 L N 3.241 124.499 121.223 0.057 0.000 2.490 77 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 77 L C 0.842 177.691 176.870 -0.035 0.000 1.201 77 L CA 0.298 55.124 54.840 -0.023 0.000 0.869 77 L CB 0.170 42.218 42.059 -0.017 0.000 1.123 77 L HN 0.260 nan 8.230 nan 0.000 0.484 78 R N 3.113 123.497 120.500 -0.194 0.000 2.407 78 R HA 0.609 4.949 4.340 -0.000 0.000 0.303 78 R C -1.283 174.811 176.300 -0.344 0.000 0.981 78 R CA -0.509 55.520 56.100 -0.118 0.000 0.905 78 R CB 1.355 31.619 30.300 -0.060 0.000 1.099 78 R HN 0.301 nan 8.270 nan 0.000 0.459 79 F N 0.501 120.480 119.950 0.049 0.000 2.563 79 F HA 0.321 4.849 4.527 0.002 0.000 0.316 79 F C 0.103 175.951 175.800 0.080 0.000 1.076 79 F CA -1.143 56.906 58.000 0.082 0.000 0.921 79 F CB 1.712 40.757 39.000 0.074 0.000 1.209 79 F HN 0.107 nan 8.300 nan 0.000 0.462 80 V N 4.481 124.589 119.914 0.324 0.000 2.583 80 V HA 0.447 4.566 4.120 -0.000 0.000 0.287 80 V C -0.103 176.102 176.094 0.186 0.000 1.051 80 V CA -0.561 61.853 62.300 0.190 0.000 1.010 80 V CB 0.619 32.549 31.823 0.177 0.000 0.988 80 V HN 0.576 nan 8.190 nan 0.000 0.478 81 R N 4.341 124.872 120.500 0.051 0.000 2.543 81 R HA 0.365 4.705 4.340 -0.000 0.000 0.268 81 R C -0.239 176.172 176.300 0.185 0.000 1.067 81 R CA -0.655 55.503 56.100 0.096 0.000 1.142 81 R CB 0.083 30.295 30.300 -0.147 0.000 1.110 81 R HN 0.702 nan 8.270 nan 0.000 0.549 82 N N 0.557 119.460 118.700 0.339 0.000 2.442 82 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 82 N C -0.677 175.161 175.510 0.548 0.000 1.138 82 N CA 0.150 53.458 53.050 0.430 0.000 0.956 82 N CB 0.530 39.200 38.487 0.304 0.000 1.067 82 N HN 0.346 nan 8.380 nan 0.000 0.474 83 C N 3.845 123.409 119.300 0.441 0.000 2.294 83 C HA 0.269 4.728 4.460 -0.000 0.000 0.319 83 C C 0.559 175.659 174.990 0.183 0.000 1.164 83 C CA -1.200 57.975 59.018 0.261 0.000 1.497 83 C CB -1.444 26.350 27.740 0.090 0.000 2.061 83 C HN 0.652 nan 8.230 nan 0.000 0.438 84 F N 7.100 126.792 119.950 -0.430 0.000 2.629 84 F HA 0.193 4.720 4.527 -0.000 0.000 0.377 84 F C -1.007 174.469 175.800 -0.540 0.000 1.101 84 F CA -0.964 56.462 58.000 -0.957 0.000 1.301 84 F CB 0.881 38.747 39.000 -1.890 0.000 1.062 84 F HN 0.467 nan 8.300 nan 0.000 0.583 85 P HA 0.070 nan 4.420 nan 0.000 0.258 85 P C -1.001 176.066 177.300 -0.388 0.000 1.416 85 P CA 0.211 62.396 63.100 -1.525 0.000 0.927 85 P CB -0.257 30.588 31.700 -1.425 0.000 1.444 86 H N -0.388 118.810 119.070 0.214 0.000 2.482 86 H HA 0.311 4.867 4.556 0.000 0.000 0.344 86 H C 0.086 175.727 175.328 0.522 0.000 1.151 86 H CA -0.298 55.972 56.048 0.370 0.000 1.300 86 H CB 0.833 30.836 29.762 0.402 0.000 1.494 86 H HN 0.093 nan 8.280 nan 0.000 0.542 87 H N 1.762 121.068 119.070 0.394 0.000 2.685 87 H HA 0.341 4.897 4.556 0.000 0.000 0.307 87 H C 0.636 176.180 175.328 0.360 0.000 1.017 87 H CA -0.163 56.007 56.048 0.204 0.000 1.237 87 H CB 0.003 29.717 29.762 -0.080 0.000 1.409 87 H HN 1.021 nan 8.280 nan 0.000 0.488 88 G N 3.210 112.225 108.800 0.358 0.000 2.564 88 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.273 88 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.273 88 G C -0.814 174.287 174.900 0.335 0.000 1.242 88 G CA 0.149 45.426 45.100 0.295 0.000 0.951 88 G HN 0.627 nan 8.290 nan 0.000 0.564 89 Y N 0.868 121.195 120.300 0.045 0.000 2.425 89 Y HA 0.410 4.960 4.550 -0.001 0.000 0.331 89 Y C 1.903 177.477 175.900 -0.544 0.000 1.157 89 Y CA 0.571 58.436 58.100 -0.391 0.000 1.372 89 Y CB 0.764 39.024 38.460 -0.333 0.000 1.253 89 Y HN 0.613 nan 8.280 nan 0.000 0.536 90 I N -0.854 119.167 120.570 -0.915 0.000 3.928 90 I HA 0.308 4.477 4.170 -0.000 0.000 0.335 90 I C -0.590 174.932 176.117 -0.991 0.000 1.325 90 I CA -0.061 60.738 61.300 -0.834 0.000 1.107 90 I CB -0.165 37.351 38.000 -0.806 0.000 1.014 90 I HN 0.485 nan 8.210 nan 0.000 0.400 91 H N -0.121 118.699 119.070 -0.415 0.000 2.865 91 H HA 0.447 5.003 4.556 -0.000 0.000 0.372 91 H C -0.872 174.313 175.328 -0.238 0.000 1.173 91 H CA -0.897 54.975 56.048 -0.292 0.000 1.147 91 H CB 0.638 30.293 29.762 -0.178 0.000 1.805 91 H HN 0.011 nan 8.280 nan 0.000 0.553 92 N N 0.975 119.613 118.700 -0.104 0.000 2.431 92 N HA 0.044 4.784 4.740 -0.000 0.000 0.265 92 N C -1.354 174.114 175.510 -0.070 0.000 1.184 92 N CA -0.028 52.953 53.050 -0.115 0.000 0.943 92 N CB 0.542 38.940 38.487 -0.148 0.000 1.080 92 N HN 0.392 nan 8.380 nan 0.000 0.477 93 Y N 2.077 122.263 120.300 -0.191 0.000 2.352 93 Y HA 0.658 5.207 4.550 -0.002 0.000 0.339 93 Y C 0.468 176.238 175.900 -0.217 0.000 0.992 93 Y CA -0.218 57.775 58.100 -0.179 0.000 1.100 93 Y CB 1.036 39.398 38.460 -0.163 0.000 1.192 93 Y HN 0.553 nan 8.280 nan 0.000 0.458 94 G N 2.218 110.602 108.800 -0.694 0.000 2.635 94 G HA2 0.714 4.674 3.960 -0.000 0.000 0.194 94 G HA3 0.714 4.674 3.960 -0.000 0.000 0.194 94 G C -1.895 172.647 174.900 -0.597 0.000 1.198 94 G CA -0.287 44.521 45.100 -0.487 0.000 0.972 94 G HN 1.039 nan 8.290 nan 0.000 0.520 95 A N -1.393 121.146 122.820 -0.468 0.000 2.609 95 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 95 A C -1.966 175.383 177.584 -0.391 0.000 1.096 95 A CA -0.606 51.158 52.037 -0.456 0.000 0.684 95 A CB 1.097 19.915 19.000 -0.305 0.000 1.282 95 A HN 0.732 nan 8.150 nan 0.000 0.412 96 F N 1.882 121.670 119.950 -0.270 0.000 2.411 96 F HA 0.477 5.003 4.527 -0.003 0.000 0.350 96 F C -1.702 173.956 175.800 -0.235 0.000 1.114 96 F CA -2.340 55.494 58.000 -0.276 0.000 1.135 96 F CB 0.972 39.761 39.000 -0.352 0.000 1.120 96 F HN 0.272 nan 8.300 nan 0.000 0.495 97 P HA 0.026 nan 4.420 nan 0.000 0.274 97 P C -0.748 176.401 177.300 -0.252 0.000 1.246 97 P CA -0.031 62.999 63.100 -0.118 0.000 0.795 97 P CB 0.659 32.271 31.700 -0.147 0.000 1.006 98 Q N -2.602 116.900 119.800 -0.496 0.000 2.481 98 Q HA -0.153 4.187 4.340 -0.000 0.000 0.272 98 Q C -0.072 175.710 176.000 -0.362 0.000 1.157 98 Q CA 1.115 56.111 55.803 -1.346 0.000 0.935 98 Q CB -2.506 25.475 28.738 -1.262 0.000 1.338 98 Q HN 0.808 nan 8.270 nan 0.000 0.494 99 T N -3.439 111.148 114.554 0.055 0.000 2.906 99 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 99 T C -1.417 173.657 174.700 0.623 0.000 1.061 99 T CA -0.745 61.565 62.100 0.350 0.000 1.000 99 T CB 2.403 71.389 68.868 0.196 0.000 1.103 99 T HN 0.339 nan 8.240 nan 0.000 0.486 100 W N 1.567 123.085 121.300 0.362 0.000 3.775 100 W HA 0.394 5.065 4.660 0.018 0.000 0.315 100 W C -1.530 175.131 176.519 0.236 0.000 1.169 100 W CA -0.822 56.735 57.345 0.353 0.000 1.266 100 W CB 1.250 31.005 29.460 0.492 0.000 1.269 100 W HN 0.872 nan 8.180 nan 0.000 0.471 101 E N 4.010 124.146 120.200 -0.106 0.000 1.932 101 E HA -0.011 4.339 4.350 -0.000 0.000 0.275 101 E C -0.279 175.878 176.600 -0.740 0.000 1.159 101 E CA -0.083 56.169 56.400 -0.247 0.000 0.905 101 E CB 0.562 30.224 29.700 -0.063 0.000 1.059 101 E HN 0.185 nan 8.360 nan 0.000 0.400 102 D N 4.658 124.557 120.400 -0.835 0.000 2.382 102 D HA -0.012 4.628 4.640 -0.000 0.000 0.259 102 D C -1.407 174.548 176.300 -0.574 0.000 1.224 102 D CA -1.879 51.413 54.000 -1.181 0.000 0.894 102 D CB 1.048 41.466 40.800 -0.636 0.000 1.127 102 D HN 0.203 nan 8.370 nan 0.000 0.487 103 P HA 0.002 nan 4.420 nan 0.000 0.249 103 P C -0.072 177.165 177.300 -0.106 0.000 1.229 103 P CA -0.036 62.948 63.100 -0.193 0.000 0.788 103 P CB 0.477 32.119 31.700 -0.097 0.000 1.072 113 V N 0.404 120.276 119.914 -0.070 0.000 2.881 113 V HA 0.807 4.927 4.120 -0.000 0.000 0.316 113 V C 0.905 176.956 176.094 -0.070 0.000 1.070 113 V CA 0.321 62.586 62.300 -0.058 0.000 0.976 113 V CB 1.726 33.515 31.823 -0.056 0.000 1.038 113 V HN 2.080 nan 8.190 nan 0.000 0.446 114 G N 2.862 111.616 108.800 -0.077 0.000 2.484 114 G HA2 0.153 4.112 3.960 -0.000 0.000 0.235 114 G HA3 0.153 4.112 3.960 -0.000 0.000 0.235 114 G C 0.333 175.168 174.900 -0.108 0.000 1.282 114 G CA 0.481 45.520 45.100 -0.102 0.000 0.857 114 G HN 1.082 nan 8.290 nan 0.000 0.571 115 D N -0.242 120.111 120.400 -0.079 0.000 2.328 115 D HA -0.039 4.600 4.640 -0.000 0.000 0.221 115 D C 1.032 177.328 176.300 -0.008 0.000 1.072 115 D CA -0.417 53.556 54.000 -0.045 0.000 0.850 115 D CB -0.164 40.617 40.800 -0.032 0.000 0.922 115 D HN 0.398 nan 8.370 nan 0.000 0.516 116 N N -0.225 118.440 118.700 -0.058 0.000 2.776 116 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 116 N C -1.461 174.244 175.510 0.326 0.000 1.112 116 N CA 1.038 54.150 53.050 0.104 0.000 0.733 116 N CB -0.905 37.695 38.487 0.189 0.000 1.097 116 N HN 0.379 nan 8.380 nan 0.000 0.558 117 D N -1.695 118.833 120.400 0.214 0.000 2.579 117 D HA 0.475 5.114 4.640 -0.000 0.000 0.257 117 D C -2.609 173.813 176.300 0.204 0.000 1.176 117 D CA -1.358 52.769 54.000 0.211 0.000 0.914 117 D CB 1.607 42.444 40.800 0.063 0.000 1.431 117 D HN -0.147 nan 8.370 nan 0.000 0.454 118 P HA 0.095 nan 4.420 nan 0.000 0.266 118 P C 0.061 177.358 177.300 -0.005 0.000 1.193 118 P CA -0.043 63.068 63.100 0.020 0.000 0.770 118 P CB 0.593 32.165 31.700 -0.212 0.000 0.836 119 I N 2.658 123.238 120.570 0.017 0.000 2.648 119 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 119 I C 0.228 176.225 176.117 -0.200 0.000 1.153 119 I CA 0.129 61.412 61.300 -0.029 0.000 1.426 119 I CB 0.273 38.277 38.000 0.007 0.000 1.381 119 I HN 0.254 nan 8.210 nan 0.000 0.571 120 D N 6.799 127.080 120.400 -0.199 0.000 2.341 120 D HA 0.305 4.944 4.640 -0.000 0.000 0.245 120 D C -0.629 175.350 176.300 -0.535 0.000 1.106 120 D CA 0.018 53.794 54.000 -0.373 0.000 0.905 120 D CB 1.879 42.543 40.800 -0.227 0.000 1.202 120 D HN 0.149 nan 8.370 nan 0.000 0.426 121 V N 2.441 121.903 119.914 -0.753 0.000 2.577 121 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 121 V C -0.107 175.590 176.094 -0.661 0.000 1.042 121 V CA -0.821 61.028 62.300 -0.752 0.000 0.872 121 V CB 1.829 33.044 31.823 -1.013 0.000 0.998 121 V HN 0.306 nan 8.190 nan 0.000 0.423 122 L N 4.069 124.997 121.223 -0.491 0.000 2.262 122 L HA 0.592 4.931 4.340 -0.000 0.000 0.288 122 L C 0.123 176.808 176.870 -0.309 0.000 1.035 122 L CA -0.208 54.382 54.840 -0.416 0.000 0.820 122 L CB 1.181 42.871 42.059 -0.614 0.000 1.204 122 L HN 0.576 nan 8.230 nan 0.000 0.424 123 E N 4.739 124.804 120.200 -0.226 0.000 2.134 123 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 123 E C 0.267 176.781 176.600 -0.143 0.000 0.959 123 E CA -0.410 55.881 56.400 -0.181 0.000 0.783 123 E CB 1.966 31.564 29.700 -0.170 0.000 1.095 123 E HN 0.722 nan 8.360 nan 0.000 0.399 124 I N 1.448 121.909 120.570 -0.180 0.000 3.928 124 I HA 0.412 4.581 4.170 -0.000 0.000 0.335 124 I C 0.837 176.856 176.117 -0.163 0.000 1.325 124 I CA -0.577 60.580 61.300 -0.239 0.000 1.107 124 I CB 0.459 38.161 38.000 -0.496 0.000 1.014 124 I HN 0.300 nan 8.210 nan 0.000 0.400 125 G N 2.006 110.765 108.800 -0.069 0.000 2.684 125 G HA2 0.091 4.051 3.960 -0.000 0.000 0.255 125 G HA3 0.091 4.051 3.960 -0.000 0.000 0.255 125 G C 0.780 175.714 174.900 0.056 0.000 1.219 125 G CA 0.268 45.397 45.100 0.048 0.000 0.901 125 G HN 0.616 nan 8.290 nan 0.000 0.548 126 E N -1.029 119.226 120.200 0.091 0.000 2.072 126 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 126 E C 0.655 177.270 176.600 0.024 0.000 0.985 126 E CA 0.975 57.418 56.400 0.072 0.000 0.801 126 E CB -0.332 29.417 29.700 0.081 0.000 0.750 126 E HN 0.258 nan 8.360 nan 0.000 0.452 127 T N 2.011 116.576 114.554 0.018 0.000 2.884 127 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 127 T C 0.311 174.999 174.700 -0.020 0.000 0.998 127 T CA -0.425 61.687 62.100 0.020 0.000 1.124 127 T CB 0.814 69.702 68.868 0.035 0.000 0.931 127 T HN 0.089 nan 8.240 nan 0.000 0.531 128 I N 2.935 123.501 120.570 -0.008 0.000 2.533 128 I HA 0.315 4.484 4.170 -0.000 0.000 0.284 128 I C 1.022 177.145 176.117 0.010 0.000 1.109 128 I CA -0.441 60.838 61.300 -0.035 0.000 1.412 128 I CB 0.507 38.515 38.000 0.013 0.000 1.396 128 I HN 0.671 nan 8.210 nan 0.000 0.543 129 A N 6.905 129.703 122.820 -0.036 0.000 2.249 129 A HA 0.579 4.899 4.320 -0.000 0.000 0.281 129 A C -0.769 176.837 177.584 0.038 0.000 1.127 129 A CA -0.176 51.832 52.037 -0.049 0.000 0.833 129 A CB 0.451 19.360 19.000 -0.152 0.000 1.140 129 A HN 0.688 nan 8.150 nan 0.000 0.502 130 Y N -2.436 117.854 120.300 -0.016 0.000 2.485 130 Y HA 0.649 5.198 4.550 -0.001 0.000 0.345 130 Y C 0.094 175.989 175.900 -0.008 0.000 0.998 130 Y CA -1.007 57.093 58.100 -0.001 0.000 1.059 130 Y CB 0.371 38.841 38.460 0.017 0.000 1.234 130 Y HN 0.449 nan 8.280 nan 0.000 0.461 131 T N 2.872 117.515 114.554 0.149 0.000 2.867 131 T HA 0.360 4.709 4.350 -0.000 0.000 0.297 131 T C 1.143 175.889 174.700 0.078 0.000 0.989 131 T CA 1.617 63.758 62.100 0.067 0.000 1.159 131 T CB -0.023 68.926 68.868 0.135 0.000 0.928 131 T HN 1.462 nan 8.240 nan 0.000 0.538 132 G N 2.823 111.589 108.800 -0.056 0.000 2.176 132 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 132 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 132 G C 0.130 174.957 174.900 -0.123 0.000 0.979 132 G CA 0.240 45.307 45.100 -0.054 0.000 0.641 132 G HN 0.831 nan 8.290 nan 0.000 0.530 133 Q N 0.363 119.913 119.800 -0.416 0.000 2.330 133 Q HA 0.420 4.760 4.340 -0.000 0.000 0.279 133 Q C -0.047 175.752 176.000 -0.334 0.000 1.024 133 Q CA 0.008 55.402 55.803 -0.683 0.000 0.900 133 Q CB 0.728 28.689 28.738 -1.295 0.000 1.221 133 Q HN 0.285 nan 8.270 nan 0.000 0.396 134 V N 5.774 125.565 119.914 -0.205 0.000 2.328 134 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 134 V C -0.338 175.708 176.094 -0.081 0.000 1.021 134 V CA -0.419 61.779 62.300 -0.169 0.000 0.838 134 V CB 0.847 32.515 31.823 -0.257 0.000 0.999 134 V HN 0.785 nan 8.190 nan 0.000 0.447 135 K N 3.709 124.057 120.400 -0.086 0.000 2.295 135 K HA 0.852 5.171 4.320 -0.000 0.000 0.239 135 K C -1.107 175.497 176.600 0.007 0.000 0.991 135 K CA -1.165 55.101 56.287 -0.035 0.000 0.845 135 K CB 1.861 34.323 32.500 -0.064 0.000 1.197 135 K HN 0.293 nan 8.250 nan 0.000 0.441 136 Q N 0.975 120.791 119.800 0.026 0.000 2.290 136 Q HA 0.417 4.756 4.340 -0.000 0.000 0.259 136 Q C -0.803 175.229 176.000 0.053 0.000 0.941 136 Q CA -0.736 55.093 55.803 0.042 0.000 0.912 136 Q CB 1.965 30.721 28.738 0.030 0.000 1.244 136 Q HN 0.568 nan 8.270 nan 0.000 0.441 137 V N -0.913 119.064 119.914 0.104 0.000 3.040 137 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 137 V C -1.086 175.113 176.094 0.174 0.000 1.115 137 V CA -1.224 61.153 62.300 0.127 0.000 0.998 137 V CB 2.165 34.081 31.823 0.154 0.000 1.042 137 V HN 0.751 nan 8.190 nan 0.000 0.433 138 K N 2.542 123.026 120.400 0.139 0.000 2.164 138 K HA 0.886 5.206 4.320 -0.000 0.000 0.258 138 K C -0.316 176.398 176.600 0.190 0.000 0.951 138 K CA -0.281 56.102 56.287 0.160 0.000 0.844 138 K CB 2.214 34.757 32.500 0.073 0.000 1.099 138 K HN 1.251 nan 8.250 nan 0.000 0.435 139 A N 3.806 126.782 122.820 0.261 0.000 2.366 139 A HA 0.345 4.665 4.320 -0.000 0.000 0.272 139 A C 0.539 178.182 177.584 0.098 0.000 1.135 139 A CA -0.781 51.362 52.037 0.177 0.000 0.804 139 A CB 0.039 19.161 19.000 0.204 0.000 1.064 139 A HN 0.883 nan 8.150 nan 0.000 0.499 140 L N 1.949 123.199 121.223 0.044 0.000 2.609 140 L HA 0.434 4.774 4.340 -0.000 0.000 0.230 140 L C 1.160 178.042 176.870 0.020 0.000 1.064 140 L CA 0.675 55.532 54.840 0.028 0.000 0.873 140 L CB 0.198 42.258 42.059 0.002 0.000 1.139 140 L HN 0.887 nan 8.230 nan 0.000 0.490 141 G N -0.155 108.649 108.800 0.007 0.000 2.321 141 G HA2 0.453 4.412 3.960 -0.000 0.000 0.296 141 G HA3 0.453 4.412 3.960 -0.000 0.000 0.296 141 G C -2.175 172.725 174.900 0.000 0.000 1.287 141 G CA -0.361 44.741 45.100 0.004 0.000 0.846 141 G HN -0.132 nan 8.290 nan 0.000 0.508 142 I N -0.411 120.171 120.570 0.019 0.000 2.743 142 I HA 0.624 4.794 4.170 -0.000 0.000 0.292 142 I C -1.003 175.217 176.117 0.170 0.000 1.343 142 I CA -0.960 60.392 61.300 0.086 0.000 1.038 142 I CB 1.989 40.051 38.000 0.103 0.000 1.311 142 I HN 0.640 nan 8.210 nan 0.000 0.426 143 M N 5.759 125.493 119.600 0.224 0.000 2.664 143 M HA 0.718 5.197 4.480 -0.000 0.000 0.314 143 M C -0.616 175.900 176.300 0.360 0.000 1.200 143 M CA -0.733 54.736 55.300 0.282 0.000 0.916 143 M CB 2.157 34.869 32.600 0.186 0.000 1.717 143 M HN 0.605 nan 8.290 nan 0.000 0.470 144 A N 2.496 125.464 122.820 0.246 0.000 2.360 144 A HA 0.649 4.968 4.320 -0.000 0.000 0.309 144 A C -1.309 176.141 177.584 -0.223 0.000 1.311 144 A CA -0.559 51.340 52.037 -0.230 0.000 0.805 144 A CB 0.427 19.026 19.000 -0.669 0.000 1.144 144 A HN 0.716 nan 8.150 nan 0.000 0.486 145 L N 3.252 124.225 121.223 -0.417 0.000 2.350 145 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 145 L C -0.547 176.024 176.870 -0.499 0.000 1.099 145 L CA -0.143 54.254 54.840 -0.737 0.000 0.808 145 L CB 0.793 42.370 42.059 -0.803 0.000 1.149 145 L HN 0.595 nan 8.230 nan 0.000 0.442 146 L N 4.093 125.055 121.223 -0.434 0.000 2.307 146 L HA 0.414 4.754 4.340 -0.000 0.000 0.282 146 L C -0.729 176.003 176.870 -0.230 0.000 1.051 146 L CA -0.436 54.222 54.840 -0.303 0.000 0.804 146 L CB 1.275 43.188 42.059 -0.243 0.000 1.197 146 L HN 0.589 nan 8.230 nan 0.000 0.431 147 D N 3.498 123.790 120.400 -0.181 0.000 2.346 147 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 147 D C -0.371 175.867 176.300 -0.103 0.000 1.276 147 D CA -0.337 53.589 54.000 -0.123 0.000 0.941 147 D CB 0.510 41.252 40.800 -0.096 0.000 1.199 147 D HN 0.585 nan 8.370 nan 0.000 0.537 148 E N 1.722 121.865 120.200 -0.095 0.000 2.252 148 E HA -0.232 4.118 4.350 -0.000 0.000 0.218 148 E C 0.894 177.448 176.600 -0.077 0.000 1.253 148 E CA 0.626 56.981 56.400 -0.076 0.000 0.705 148 E CB -1.328 28.336 29.700 -0.060 0.000 1.172 148 E HN 0.873 nan 8.360 nan 0.000 0.369 149 G N -0.093 108.650 108.800 -0.094 0.000 2.205 149 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.261 149 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.261 149 G C 0.075 174.910 174.900 -0.109 0.000 0.980 149 G CA 0.636 45.681 45.100 -0.093 0.000 0.632 149 G HN 0.414 nan 8.290 nan 0.000 0.533 150 E N 0.789 120.919 120.200 -0.118 0.000 2.266 150 E HA 0.488 4.838 4.350 -0.000 0.000 0.277 150 E C -0.352 176.126 176.600 -0.204 0.000 1.018 150 E CA -0.194 56.128 56.400 -0.131 0.000 0.840 150 E CB 0.896 30.536 29.700 -0.100 0.000 1.082 150 E HN 0.100 nan 8.360 nan 0.000 0.395 151 T N 2.209 116.617 114.554 -0.244 0.000 2.747 151 T HA 0.070 4.420 4.350 -0.000 0.000 0.301 151 T C -0.509 173.931 174.700 -0.434 0.000 0.952 151 T CA -0.416 61.417 62.100 -0.445 0.000 0.983 151 T CB 0.119 68.662 68.868 -0.543 0.000 0.930 151 T HN 0.276 nan 8.240 nan 0.000 0.494 152 D N 3.546 123.706 120.400 -0.399 0.000 2.499 152 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 152 D C -0.529 175.632 176.300 -0.231 0.000 1.124 152 D CA -0.818 53.040 54.000 -0.236 0.000 0.938 152 D CB 0.176 40.868 40.800 -0.180 0.000 1.014 152 D HN 0.447 nan 8.370 nan 0.000 0.517 153 W N 3.426 124.675 121.300 -0.085 0.000 2.181 153 W HA 0.214 4.872 4.660 -0.003 0.000 0.335 153 W C 0.809 177.242 176.519 -0.142 0.000 1.310 153 W CA -0.510 56.792 57.345 -0.071 0.000 1.226 153 W CB 0.766 30.212 29.460 -0.024 0.000 1.155 153 W HN -0.053 nan 8.180 nan 0.000 0.565 154 K N 3.480 123.945 120.400 0.109 0.000 2.507 154 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 154 K C -0.902 175.660 176.600 -0.065 0.000 0.969 154 K CA -0.880 55.352 56.287 -0.091 0.000 0.908 154 K CB 1.119 33.469 32.500 -0.251 0.000 1.127 154 K HN 0.202 nan 8.250 nan 0.000 0.437 155 V N 4.657 124.477 119.914 -0.156 0.000 2.555 155 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 155 V C 0.743 176.707 176.094 -0.217 0.000 1.044 155 V CA -0.394 61.804 62.300 -0.170 0.000 1.026 155 V CB 0.455 32.129 31.823 -0.249 0.000 0.981 155 V HN 0.528 nan 8.190 nan 0.000 0.480 156 I N 4.750 125.233 120.570 -0.146 0.000 2.315 156 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 156 I C 0.393 176.435 176.117 -0.124 0.000 1.006 156 I CA 0.229 61.431 61.300 -0.163 0.000 1.265 156 I CB 1.155 39.081 38.000 -0.124 0.000 1.387 156 I HN 0.746 nan 8.210 nan 0.000 0.475 157 A N 7.178 129.908 122.820 -0.150 0.000 2.527 157 A HA 0.884 5.204 4.320 -0.000 0.000 0.293 157 A C -1.309 176.217 177.584 -0.096 0.000 1.117 157 A CA -0.578 51.413 52.037 -0.077 0.000 0.723 157 A CB 1.899 20.874 19.000 -0.042 0.000 1.313 157 A HN 0.672 nan 8.150 nan 0.000 0.411 158 I N 0.374 120.921 120.570 -0.038 0.000 2.619 158 I HA 0.297 4.466 4.170 -0.000 0.000 0.292 158 I C -1.030 175.087 176.117 -0.001 0.000 1.100 158 I CA -0.597 60.679 61.300 -0.040 0.000 1.043 158 I CB 1.793 39.775 38.000 -0.030 0.000 1.239 158 I HN 0.762 nan 8.210 nan 0.000 0.420 159 D N 6.641 127.036 120.400 -0.009 0.000 2.487 159 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 159 D C 1.405 177.714 176.300 0.015 0.000 1.154 159 D CA 0.271 54.273 54.000 0.004 0.000 0.876 159 D CB 0.895 41.692 40.800 -0.006 0.000 1.161 159 D HN 0.545 nan 8.370 nan 0.000 0.478 160 I N 1.320 121.901 120.570 0.018 0.000 2.756 160 I HA -0.160 4.010 4.170 -0.000 0.000 0.262 160 I C 0.970 177.093 176.117 0.011 0.000 1.225 160 I CA 0.652 61.960 61.300 0.014 0.000 1.472 160 I CB -0.161 37.845 38.000 0.010 0.000 1.094 160 I HN 0.125 nan 8.210 nan 0.000 0.454 161 N N 1.202 119.910 118.700 0.014 0.000 2.398 161 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 161 N C 0.277 175.797 175.510 0.016 0.000 1.122 161 N CA 0.298 53.357 53.050 0.015 0.000 0.866 161 N CB -0.239 38.260 38.487 0.021 0.000 0.970 161 N HN 0.528 nan 8.380 nan 0.000 0.462 162 D N 1.705 122.116 120.400 0.018 0.000 2.455 162 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 162 D C -1.466 174.842 176.300 0.013 0.000 1.138 162 D CA -1.409 52.606 54.000 0.026 0.000 0.877 162 D CB 1.854 42.681 40.800 0.045 0.000 1.187 162 D HN -0.024 nan 8.370 nan 0.000 0.451 163 P HA -0.114 nan 4.420 nan 0.000 0.217 163 P C 1.294 178.572 177.300 -0.036 0.000 1.148 163 P CA 0.950 64.045 63.100 -0.008 0.000 0.828 163 P CB 0.209 31.907 31.700 -0.004 0.000 0.783 164 L N -2.140 119.056 121.223 -0.045 0.000 2.558 164 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 164 L C 2.249 179.058 176.870 -0.102 0.000 1.128 164 L CA 0.272 55.038 54.840 -0.122 0.000 0.868 164 L CB -0.669 41.294 42.059 -0.161 0.000 1.006 164 L HN -0.063 nan 8.230 nan 0.000 0.454 165 A N 1.393 124.192 122.820 -0.035 0.000 1.892 165 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 165 A C -0.162 177.401 177.584 -0.035 0.000 1.188 165 A CA 1.710 53.736 52.037 -0.018 0.000 0.631 165 A CB -1.711 17.289 19.000 -0.000 0.000 0.822 165 A HN 0.268 nan 8.150 nan 0.000 0.447 166 P HA -0.141 nan 4.420 nan 0.000 0.219 166 P C 0.905 178.175 177.300 -0.049 0.000 1.146 166 P CA 1.390 64.468 63.100 -0.036 0.000 0.808 166 P CB -0.034 31.647 31.700 -0.032 0.000 0.779 167 K N -1.293 119.039 120.400 -0.114 0.000 2.404 167 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 167 K C 0.275 176.812 176.600 -0.104 0.000 1.023 167 K CA 0.177 56.375 56.287 -0.149 0.000 1.094 167 K CB 0.097 32.364 32.500 -0.389 0.000 0.841 167 K HN 0.214 nan 8.250 nan 0.000 0.523 168 L N 0.876 122.061 121.223 -0.063 0.000 2.298 168 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 168 L C 0.408 177.301 176.870 0.039 0.000 1.013 168 L CA -0.481 54.374 54.840 0.026 0.000 0.824 168 L CB 1.349 43.437 42.059 0.049 0.000 1.221 168 L HN -0.053 nan 8.230 nan 0.000 0.418 169 N N 0.199 118.934 118.700 0.059 0.000 2.325 169 N HA 0.075 4.815 4.740 -0.000 0.000 0.220 169 N C -0.386 175.155 175.510 0.053 0.000 1.176 169 N CA 0.223 53.301 53.050 0.048 0.000 0.861 169 N CB 0.909 39.420 38.487 0.040 0.000 1.230 169 N HN 0.616 nan 8.380 nan 0.000 0.479 170 D N -1.207 119.230 120.400 0.063 0.000 2.610 170 D HA 0.169 4.809 4.640 -0.000 0.000 0.271 170 D C 0.539 176.874 176.300 0.057 0.000 1.174 170 D CA -0.625 53.407 54.000 0.053 0.000 0.949 170 D CB 1.403 42.231 40.800 0.046 0.000 1.430 170 D HN -0.070 nan 8.370 nan 0.000 0.467 171 I N 1.360 121.953 120.570 0.039 0.000 2.361 171 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 171 I C 1.493 177.640 176.117 0.050 0.000 1.133 171 I CA 1.745 63.063 61.300 0.031 0.000 1.413 171 I CB -0.114 37.889 38.000 0.005 0.000 1.073 171 I HN 0.359 nan 8.210 nan 0.000 0.424 172 E N 0.435 120.666 120.200 0.052 0.000 2.265 172 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 172 E C 1.721 178.379 176.600 0.096 0.000 0.996 172 E CA 1.181 57.615 56.400 0.057 0.000 0.832 172 E CB -0.330 29.395 29.700 0.041 0.000 0.756 172 E HN 0.521 nan 8.360 nan 0.000 0.491 173 D N -0.227 120.259 120.400 0.142 0.000 2.224 173 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 173 D C 1.819 178.327 176.300 0.345 0.000 0.965 173 D CA 0.568 54.724 54.000 0.260 0.000 0.852 173 D CB 0.026 40.991 40.800 0.275 0.000 0.947 173 D HN 0.083 nan 8.370 nan 0.000 0.494 174 V N 1.375 121.434 119.914 0.242 0.000 2.358 174 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 174 V C 2.279 178.541 176.094 0.280 0.000 1.047 174 V CA 1.519 63.986 62.300 0.279 0.000 1.035 174 V CB -0.458 31.412 31.823 0.078 0.000 0.658 174 V HN 0.174 nan 8.190 nan 0.000 0.452 175 E N -0.048 120.245 120.200 0.155 0.000 2.110 175 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 175 E C 2.271 178.909 176.600 0.063 0.000 0.988 175 E CA 1.299 57.760 56.400 0.100 0.000 0.804 175 E CB -0.116 29.615 29.700 0.052 0.000 0.745 175 E HN 0.525 nan 8.360 nan 0.000 0.458 176 K N -0.005 120.412 120.400 0.028 0.000 2.031 176 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 176 K C 1.524 177.954 176.600 -0.283 0.000 1.049 176 K CA 1.220 57.401 56.287 -0.176 0.000 0.939 176 K CB 0.059 32.373 32.500 -0.309 0.000 0.717 176 K HN 0.120 nan 8.250 nan 0.000 0.438 177 Y N -1.450 118.879 120.300 0.049 0.000 2.509 177 Y HA 0.123 4.673 4.550 -0.000 0.000 0.270 177 Y C 0.267 175.954 175.900 -0.354 0.000 1.103 177 Y CA 0.103 58.115 58.100 -0.147 0.000 1.278 177 Y CB 0.624 38.968 38.460 -0.193 0.000 1.087 177 Y HN -0.074 nan 8.280 nan 0.000 0.542 178 F N 1.273 121.311 119.950 0.147 0.000 2.679 178 F HA 0.370 4.898 4.527 0.001 0.000 0.354 178 F C -2.522 173.318 175.800 0.066 0.000 1.423 178 F CA -3.065 54.995 58.000 0.101 0.000 1.141 178 F CB 0.081 39.139 39.000 0.097 0.000 1.168 178 F HN -0.202 nan 8.300 nan 0.000 0.530 179 P HA 0.147 nan 4.420 nan 0.000 0.264 179 P C 1.007 178.373 177.300 0.111 0.000 1.193 179 P CA 1.183 64.344 63.100 0.102 0.000 0.763 179 P CB 1.266 32.992 31.700 0.044 0.000 0.810 180 G N 2.365 111.225 108.800 0.100 0.000 2.241 180 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 180 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 180 G C 0.666 175.636 174.900 0.116 0.000 0.998 180 G CA 0.281 45.439 45.100 0.097 0.000 0.621 180 G HN 0.542 nan 8.290 nan 0.000 0.519 181 L N 1.039 122.348 121.223 0.143 0.000 2.046 181 L HA 0.239 4.579 4.340 -0.000 0.000 0.208 181 L C 2.751 179.683 176.870 0.103 0.000 1.077 181 L CA 2.551 57.470 54.840 0.132 0.000 0.747 181 L CB -0.502 41.650 42.059 0.153 0.000 0.896 181 L HN 0.439 nan 8.230 nan 0.000 0.432 182 L N -0.954 120.317 121.223 0.081 0.000 2.046 182 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 182 L C 2.749 179.641 176.870 0.037 0.000 1.077 182 L CA 1.352 56.219 54.840 0.045 0.000 0.747 182 L CB -0.566 41.503 42.059 0.016 0.000 0.896 182 L HN 0.267 nan 8.230 nan 0.000 0.432 183 R N 0.748 121.279 120.500 0.052 0.000 2.081 183 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 183 R C 2.230 178.588 176.300 0.097 0.000 1.131 183 R CA 1.731 57.865 56.100 0.056 0.000 0.960 183 R CB -0.704 29.634 30.300 0.064 0.000 0.856 183 R HN 0.304 nan 8.270 nan 0.000 0.436 184 A N -0.802 122.090 122.820 0.121 0.000 1.933 184 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 184 A C 2.200 179.835 177.584 0.085 0.000 1.175 184 A CA 2.103 54.225 52.037 0.142 0.000 0.628 184 A CB -1.044 18.047 19.000 0.152 0.000 0.814 184 A HN 0.486 nan 8.150 nan 0.000 0.444 185 T N 0.034 114.672 114.554 0.140 0.000 2.708 185 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 185 T C 1.918 176.843 174.700 0.376 0.000 1.037 185 T CA 1.671 63.949 62.100 0.296 0.000 1.146 185 T CB -0.470 68.585 68.868 0.311 0.000 0.865 185 T HN 0.725 nan 8.240 nan 0.000 0.435 186 N N 0.946 119.734 118.700 0.147 0.000 2.043 186 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 186 N C 1.896 177.585 175.510 0.298 0.000 1.037 186 N CA 1.847 54.930 53.050 0.056 0.000 0.851 186 N CB -0.131 38.274 38.487 -0.138 0.000 1.027 186 N HN 0.534 nan 8.380 nan 0.000 0.422 187 E N -1.125 119.203 120.200 0.212 0.000 2.051 187 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 187 E C 1.796 178.514 176.600 0.197 0.000 0.991 187 E CA 1.171 57.696 56.400 0.209 0.000 0.799 187 E CB -0.375 29.455 29.700 0.217 0.000 0.748 187 E HN 0.586 nan 8.360 nan 0.000 0.449 188 W N 0.101 121.349 121.300 -0.087 0.000 2.335 188 W HA -0.210 4.449 4.660 -0.002 0.000 0.311 188 W C 1.812 178.179 176.519 -0.253 0.000 1.213 188 W CA 1.827 58.986 57.345 -0.309 0.000 1.274 188 W CB -0.434 28.647 29.460 -0.632 0.000 1.148 188 W HN 0.106 nan 8.180 nan 0.000 0.498 189 F N 0.168 120.300 119.950 0.302 0.000 2.325 189 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 189 F C 2.386 178.294 175.800 0.180 0.000 1.090 189 F CA 1.531 59.616 58.000 0.142 0.000 1.392 189 F CB -0.753 38.382 39.000 0.226 0.000 1.053 189 F HN -0.225 nan 8.300 nan 0.000 0.521 190 R N 0.394 121.108 120.500 0.357 0.000 2.075 190 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 190 R C 2.073 178.425 176.300 0.087 0.000 1.126 190 R CA 1.816 58.043 56.100 0.211 0.000 0.963 190 R CB -0.406 30.029 30.300 0.225 0.000 0.858 190 R HN 0.427 nan 8.270 nan 0.000 0.435 191 I N -2.001 118.581 120.570 0.019 0.000 4.057 191 I HA 0.074 4.244 4.170 -0.000 0.000 0.334 191 I C 1.471 177.465 176.117 -0.205 0.000 1.308 191 I CA -0.109 61.145 61.300 -0.076 0.000 1.125 191 I CB -0.013 37.961 38.000 -0.043 0.000 1.034 191 I HN 0.035 nan 8.210 nan 0.000 0.401 192 Y N 2.082 122.031 120.300 -0.585 0.000 2.497 192 Y HA 0.123 4.672 4.550 -0.002 0.000 0.292 192 Y C 1.640 177.224 175.900 -0.526 0.000 1.137 192 Y CA 0.563 58.159 58.100 -0.839 0.000 1.285 192 Y CB -0.862 36.601 38.460 -1.663 0.000 0.991 192 Y HN 0.100 nan 8.280 nan 0.000 0.556 193 K N 0.222 120.195 120.400 -0.711 0.000 2.358 193 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 193 K C 1.588 177.975 176.600 -0.356 0.000 1.025 193 K CA 0.235 56.165 56.287 -0.595 0.000 1.104 193 K CB 0.177 32.299 32.500 -0.629 0.000 0.855 193 K HN 0.349 nan 8.250 nan 0.000 0.531 194 I N 1.939 122.338 120.570 -0.286 0.000 2.208 194 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 194 I C -0.923 175.057 176.117 -0.229 0.000 1.097 194 I CA 1.262 62.442 61.300 -0.199 0.000 1.363 194 I CB -0.961 36.962 38.000 -0.129 0.000 1.051 194 I HN 0.017 nan 8.210 nan 0.000 0.413 195 P HA -0.119 nan 4.420 nan 0.000 0.225 195 P C 0.594 177.669 177.300 -0.375 0.000 1.148 195 P CA 1.211 63.995 63.100 -0.528 0.000 0.779 195 P CB -0.070 31.023 31.700 -1.012 0.000 0.780 196 D N -1.591 118.638 120.400 -0.286 0.000 2.340 196 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 196 D C 1.480 177.695 176.300 -0.140 0.000 1.039 196 D CA 0.802 54.685 54.000 -0.195 0.000 0.866 196 D CB -0.417 40.261 40.800 -0.203 0.000 0.913 196 D HN 0.113 nan 8.370 nan 0.000 0.523 197 G N 0.912 109.630 108.800 -0.137 0.000 2.142 197 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.225 197 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.225 197 G C 0.220 175.062 174.900 -0.096 0.000 1.015 197 G CA -0.135 44.909 45.100 -0.092 0.000 0.716 197 G HN 0.298 nan 8.290 nan 0.000 0.508 198 K N 0.235 120.558 120.400 -0.129 0.000 2.258 198 K HA 0.646 4.965 4.320 -0.000 0.000 0.236 198 K C -2.284 174.247 176.600 -0.116 0.000 1.008 198 K CA -2.013 54.199 56.287 -0.126 0.000 0.869 198 K CB 1.943 34.342 32.500 -0.168 0.000 1.171 198 K HN 0.042 nan 8.250 nan 0.000 0.447 199 P HA 0.026 nan 4.420 nan 0.000 0.275 199 P C -0.905 176.345 177.300 -0.084 0.000 1.266 199 P CA -0.397 62.657 63.100 -0.076 0.000 0.793 199 P CB 0.413 32.076 31.700 -0.061 0.000 1.074 200 E N 0.538 120.706 120.200 -0.054 0.000 2.413 200 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 200 E C -0.377 176.203 176.600 -0.034 0.000 1.015 200 E CA -0.070 56.310 56.400 -0.033 0.000 0.916 200 E CB 0.068 29.766 29.700 -0.003 0.000 0.947 200 E HN 0.315 nan 8.360 nan 0.000 0.440 201 N N 2.272 120.959 118.700 -0.021 0.000 2.434 201 N HA 0.175 4.915 4.740 -0.000 0.000 0.266 201 N C -0.898 174.594 175.510 -0.031 0.000 1.223 201 N CA -0.578 52.445 53.050 -0.045 0.000 0.972 201 N CB 0.850 39.312 38.487 -0.042 0.000 1.207 201 N HN 0.416 nan 8.380 nan 0.000 0.525 202 Q N 0.540 120.282 119.800 -0.095 0.000 2.394 202 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 202 Q C -1.324 174.577 176.000 -0.164 0.000 1.089 202 Q CA -0.468 55.307 55.803 -0.047 0.000 0.812 202 Q CB 1.998 30.712 28.738 -0.041 0.000 1.353 202 Q HN 0.461 nan 8.270 nan 0.000 0.438 203 F N 0.413 120.325 119.950 -0.063 0.000 2.432 203 F HA 0.601 5.128 4.527 0.001 0.000 0.329 203 F C 0.788 176.473 175.800 -0.191 0.000 1.076 203 F CA -0.630 57.298 58.000 -0.119 0.000 1.018 203 F CB 1.292 40.256 39.000 -0.059 0.000 1.201 203 F HN 0.600 nan 8.300 nan 0.000 0.489 204 A N 1.284 124.009 122.820 -0.159 0.000 2.296 204 A HA 0.490 4.809 4.320 -0.000 0.000 0.264 204 A C -0.395 177.004 177.584 -0.309 0.000 1.097 204 A CA -0.420 51.340 52.037 -0.462 0.000 0.811 204 A CB -0.330 18.053 19.000 -1.027 0.000 1.072 204 A HN 0.836 nan 8.150 nan 0.000 0.495 205 F N -0.732 119.231 119.950 0.021 0.000 3.084 205 F HA -0.239 4.288 4.527 -0.001 0.000 0.286 205 F C 1.128 176.930 175.800 0.003 0.000 0.855 205 F CA 0.826 58.830 58.000 0.006 0.000 1.091 205 F CB -2.719 36.270 39.000 -0.018 0.000 1.177 205 F HN 0.745 nan 8.300 nan 0.000 0.542 206 S N -1.862 113.913 115.700 0.125 0.000 3.473 206 S HA -0.004 4.466 4.470 -0.000 0.000 0.339 206 S C 1.677 176.306 174.600 0.049 0.000 1.148 206 S CA 1.214 59.463 58.200 0.082 0.000 0.969 206 S CB -1.513 61.728 63.200 0.069 0.000 0.936 206 S HN 2.370 nan 8.310 nan 0.000 0.530 207 G N 0.253 109.080 108.800 0.045 0.000 2.179 207 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 207 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 207 G C -0.198 174.601 174.900 -0.169 0.000 0.977 207 G CA 0.552 45.537 45.100 -0.193 0.000 0.641 207 G HN 0.869 nan 8.290 nan 0.000 0.533 208 E N 0.850 121.052 120.200 0.003 0.000 2.442 208 E HA 0.449 4.799 4.350 -0.000 0.000 0.262 208 E C 0.702 177.302 176.600 -0.001 0.000 1.004 208 E CA 0.176 56.574 56.400 -0.003 0.000 0.928 208 E CB 0.408 30.116 29.700 0.015 0.000 0.937 208 E HN 0.814 nan 8.360 nan 0.000 0.446 209 A N 5.439 128.230 122.820 -0.047 0.000 2.276 209 A HA 0.237 4.557 4.320 -0.000 0.000 0.300 209 A C -0.288 177.239 177.584 -0.096 0.000 1.235 209 A CA -0.702 51.310 52.037 -0.042 0.000 0.867 209 A CB 0.552 19.526 19.000 -0.042 0.000 1.137 209 A HN 0.480 nan 8.150 nan 0.000 0.527 210 K N 1.892 122.192 120.400 -0.166 0.000 2.180 210 K HA 0.111 4.431 4.320 -0.000 0.000 0.251 210 K C 0.474 176.999 176.600 -0.126 0.000 1.014 210 K CA -0.335 55.766 56.287 -0.310 0.000 0.913 210 K CB 0.547 32.556 32.500 -0.819 0.000 1.008 210 K HN 0.929 nan 8.250 nan 0.000 0.490 211 N N 0.261 118.919 118.700 -0.071 0.000 2.327 211 N HA -0.013 4.727 4.740 -0.000 0.000 0.257 211 N C 0.770 176.311 175.510 0.052 0.000 1.281 211 N CA -0.110 52.943 53.050 0.005 0.000 0.942 211 N CB 0.444 38.940 38.487 0.014 0.000 1.199 211 N HN 0.502 nan 8.380 nan 0.000 0.532 212 K N -0.311 120.119 120.400 0.051 0.000 2.032 212 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 212 K C 1.686 178.330 176.600 0.073 0.000 1.048 212 K CA 1.336 57.661 56.287 0.063 0.000 0.927 212 K CB -0.140 32.395 32.500 0.058 0.000 0.712 212 K HN 0.527 nan 8.250 nan 0.000 0.441 213 K N 0.368 120.809 120.400 0.068 0.000 2.044 213 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 213 K C 2.116 178.750 176.600 0.057 0.000 1.049 213 K CA 1.766 58.086 56.287 0.054 0.000 0.927 213 K CB -0.641 31.886 32.500 0.045 0.000 0.713 213 K HN 0.283 nan 8.250 nan 0.000 0.443 214 Y N 1.069 121.340 120.300 -0.049 0.000 2.145 214 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 214 Y C 2.291 178.114 175.900 -0.129 0.000 1.145 214 Y CA 2.071 60.121 58.100 -0.083 0.000 1.148 214 Y CB -0.689 37.720 38.460 -0.086 0.000 0.981 214 Y HN 0.213 nan 8.280 nan 0.000 0.507 215 A N 0.228 123.142 122.820 0.156 0.000 1.892 215 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 215 A C 2.316 179.866 177.584 -0.056 0.000 1.188 215 A CA 2.055 54.103 52.037 0.018 0.000 0.631 215 A CB -1.260 17.754 19.000 0.025 0.000 0.822 215 A HN 0.555 nan 8.150 nan 0.000 0.447 216 L N -0.618 120.608 121.223 0.006 0.000 2.083 216 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 216 L C 2.116 178.972 176.870 -0.023 0.000 1.083 216 L CA 1.436 56.299 54.840 0.039 0.000 0.752 216 L CB -0.724 41.393 42.059 0.096 0.000 0.899 216 L HN 0.314 nan 8.230 nan 0.000 0.433 217 D N 0.150 120.493 120.400 -0.095 0.000 2.097 217 D HA -0.158 4.481 4.640 -0.000 0.000 0.195 217 D C 2.258 178.444 176.300 -0.190 0.000 0.989 217 D CA 1.134 55.047 54.000 -0.145 0.000 0.827 217 D CB -0.007 40.648 40.800 -0.241 0.000 0.966 217 D HN 0.153 nan 8.370 nan 0.000 0.456 218 I N 0.904 121.290 120.570 -0.306 0.000 2.179 218 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 218 I C 2.556 178.520 176.117 -0.255 0.000 1.088 218 I CA 0.721 61.776 61.300 -0.408 0.000 1.357 218 I CB -0.969 36.536 38.000 -0.825 0.000 1.051 218 I HN 0.032 nan 8.210 nan 0.000 0.409 219 I N 0.844 121.292 120.570 -0.203 0.000 2.163 219 I HA -0.328 3.841 4.170 -0.000 0.000 0.243 219 I C 2.502 178.598 176.117 -0.034 0.000 1.085 219 I CA 1.544 62.754 61.300 -0.150 0.000 1.347 219 I CB -0.373 37.455 38.000 -0.287 0.000 1.044 219 I HN 0.178 nan 8.210 nan 0.000 0.408 220 K N 0.625 121.039 120.400 0.023 0.000 2.097 220 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 220 K C 2.443 179.122 176.600 0.132 0.000 1.049 220 K CA 1.783 58.150 56.287 0.134 0.000 0.933 220 K CB -0.403 32.175 32.500 0.130 0.000 0.717 220 K HN 0.445 nan 8.250 nan 0.000 0.442 221 E N 0.853 121.081 120.200 0.046 0.000 2.058 221 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 221 E C 1.938 178.599 176.600 0.103 0.000 0.997 221 E CA 2.012 58.442 56.400 0.050 0.000 0.801 221 E CB -1.529 28.166 29.700 -0.009 0.000 0.746 221 E HN 0.606 nan 8.360 nan 0.000 0.450 222 T N -2.320 112.294 114.554 0.099 0.000 2.915 222 T HA -0.135 4.214 4.350 -0.000 0.000 0.269 222 T C 2.015 176.903 174.700 0.313 0.000 1.071 222 T CA 1.509 63.713 62.100 0.173 0.000 1.132 222 T CB -0.368 68.578 68.868 0.131 0.000 0.878 222 T HN 0.591 nan 8.240 nan 0.000 0.479 223 H N 1.898 121.068 119.070 0.168 0.000 2.357 223 H HA 0.024 4.580 4.556 0.000 0.000 0.301 223 H C 1.757 177.285 175.328 0.334 0.000 1.082 223 H CA 1.710 57.902 56.048 0.240 0.000 1.342 223 H CB -0.565 29.289 29.762 0.153 0.000 1.389 223 H HN 0.289 nan 8.280 nan 0.000 0.511 224 D N -0.555 119.963 120.400 0.197 0.000 2.144 224 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 224 D C 2.291 178.671 176.300 0.134 0.000 0.984 224 D CA 1.354 55.413 54.000 0.099 0.000 0.834 224 D CB -0.270 40.585 40.800 0.091 0.000 0.955 224 D HN 0.322 nan 8.370 nan 0.000 0.465 225 S N 0.045 115.870 115.700 0.209 0.000 2.368 225 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 225 S C 1.668 176.512 174.600 0.407 0.000 1.030 225 S CA 0.945 59.312 58.200 0.277 0.000 0.999 225 S CB -0.442 62.911 63.200 0.256 0.000 0.844 225 S HN 0.483 nan 8.310 nan 0.000 0.459 226 W N 2.619 124.089 121.300 0.284 0.000 2.363 226 W HA -0.090 4.571 4.660 0.002 0.000 0.296 226 W C 1.906 178.438 176.519 0.023 0.000 1.212 226 W CA 1.201 58.675 57.345 0.214 0.000 1.260 226 W CB -0.201 29.417 29.460 0.263 0.000 1.131 226 W HN 0.133 nan 8.180 nan 0.000 0.530 227 K N -0.063 120.299 120.400 -0.063 0.000 2.063 227 K HA -0.311 4.009 4.320 -0.000 0.000 0.208 227 K C 2.164 178.551 176.600 -0.355 0.000 1.048 227 K CA 2.050 58.126 56.287 -0.351 0.000 0.928 227 K CB -0.527 31.890 32.500 -0.138 0.000 0.713 227 K HN 0.334 nan 8.250 nan 0.000 0.442 228 Q N 0.897 120.598 119.800 -0.165 0.000 2.084 228 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 228 Q C 2.187 178.069 176.000 -0.197 0.000 0.978 228 Q CA 1.175 56.905 55.803 -0.121 0.000 0.844 228 Q CB -0.053 28.686 28.738 0.001 0.000 0.898 228 Q HN 0.213 nan 8.270 nan 0.000 0.426 229 L N 0.453 121.536 121.223 -0.233 0.000 1.989 229 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 229 L C 2.158 178.697 176.870 -0.553 0.000 1.071 229 L CA 1.683 56.293 54.840 -0.383 0.000 0.749 229 L CB -0.635 41.105 42.059 -0.532 0.000 0.890 229 L HN 0.384 nan 8.230 nan 0.000 0.431 230 I N -0.180 119.889 120.570 -0.835 0.000 2.676 230 I HA -0.070 4.100 4.170 -0.000 0.000 0.259 230 I C 2.219 178.024 176.117 -0.521 0.000 1.194 230 I CA 1.228 62.025 61.300 -0.837 0.000 1.473 230 I CB -0.553 36.687 38.000 -1.268 0.000 1.096 230 I HN 0.318 nan 8.210 nan 0.000 0.443 231 A N -0.015 122.545 122.820 -0.434 0.000 2.209 231 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 231 A C 1.912 179.371 177.584 -0.209 0.000 1.158 231 A CA 0.708 52.581 52.037 -0.272 0.000 0.742 231 A CB -1.076 17.791 19.000 -0.221 0.000 0.790 231 A HN 0.776 nan 8.150 nan 0.000 0.472 232 G N -0.797 107.865 108.800 -0.230 0.000 2.137 232 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 232 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 232 G C 0.567 175.397 174.900 -0.118 0.000 1.002 232 G CA 0.641 45.639 45.100 -0.169 0.000 0.702 232 G HN 0.556 nan 8.290 nan 0.000 0.515 233 K N 0.260 120.591 120.400 -0.115 0.000 2.374 233 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 233 K C 1.439 178.026 176.600 -0.022 0.000 1.040 233 K CA 0.513 56.761 56.287 -0.064 0.000 1.085 233 K CB 0.733 33.193 32.500 -0.066 0.000 0.873 233 K HN 0.564 nan 8.250 nan 0.000 0.539 234 S N 0.522 116.215 115.700 -0.011 0.000 2.593 234 S HA 0.003 4.472 4.470 -0.000 0.000 0.269 234 S C 1.393 176.036 174.600 0.072 0.000 1.334 234 S CA -0.149 58.102 58.200 0.085 0.000 1.015 234 S CB 1.526 64.844 63.200 0.195 0.000 0.912 234 S HN 0.219 nan 8.310 nan 0.000 0.541 235 S N -0.096 115.665 115.700 0.100 0.000 2.453 235 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 235 S C 0.115 174.760 174.600 0.076 0.000 1.005 235 S CA 0.825 59.067 58.200 0.070 0.000 0.949 235 S CB -0.529 62.709 63.200 0.063 0.000 0.774 235 S HN 0.893 nan 8.310 nan 0.000 0.510 236 D N 0.215 120.688 120.400 0.122 0.000 2.548 236 D HA 0.235 4.875 4.640 -0.000 0.000 0.214 236 D C -0.524 175.872 176.300 0.159 0.000 1.345 236 D CA -0.075 53.995 54.000 0.117 0.000 0.945 236 D CB 1.363 42.234 40.800 0.119 0.000 1.499 236 D HN 0.108 nan 8.370 nan 0.000 0.579 237 S N 1.219 116.954 115.700 0.058 0.000 2.651 237 S HA 0.380 4.850 4.470 -0.000 0.000 0.246 237 S C 0.755 175.361 174.600 0.011 0.000 1.039 237 S CA -0.380 57.811 58.200 -0.015 0.000 1.013 237 S CB -0.079 63.032 63.200 -0.147 0.000 0.861 237 S HN 0.564 nan 8.310 nan 0.000 0.485 238 K N 0.727 121.160 120.400 0.056 0.000 2.484 238 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 238 K C 1.387 178.025 176.600 0.063 0.000 1.013 238 K CA 0.179 56.496 56.287 0.050 0.000 1.029 238 K CB -1.344 nan 32.500 nan 0.000 0.902 238 K HN 1.586 nan 8.250 nan 0.000 0.481 239 G N 0.739 109.568 108.800 0.048 0.000 2.176 239 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 239 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 239 G C 0.190 175.129 174.900 0.066 0.000 0.979 239 G CA 0.319 45.454 45.100 0.059 0.000 0.641 239 G HN 0.879 nan 8.290 nan 0.000 0.530 240 I N 1.388 121.985 120.570 0.045 0.000 2.362 240 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 240 I C -0.593 175.541 176.117 0.028 0.000 0.994 240 I CA -0.857 60.475 61.300 0.054 0.000 1.158 240 I CB 1.570 39.561 38.000 -0.014 0.000 1.315 240 I HN -0.032 nan 8.210 nan 0.000 0.451 241 D N 7.093 127.543 120.400 0.083 0.000 2.325 241 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 241 D C 0.407 176.768 176.300 0.102 0.000 1.196 241 D CA 0.050 54.093 54.000 0.071 0.000 0.866 241 D CB 1.360 42.216 40.800 0.093 0.000 1.101 241 D HN 0.469 nan 8.370 nan 0.000 0.476 242 L N 2.896 124.089 121.223 -0.050 0.000 2.700 242 L HA 0.105 4.444 4.340 -0.000 0.000 0.234 242 L C 0.819 177.584 176.870 -0.175 0.000 1.156 242 L CA -0.114 54.561 54.840 -0.276 0.000 0.946 242 L CB 0.094 41.917 42.059 -0.393 0.000 1.216 242 L HN 0.236 nan 8.230 nan 0.000 0.493 243 T N 2.126 116.681 114.554 0.001 0.000 2.934 243 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 243 T C 0.081 174.849 174.700 0.114 0.000 1.042 243 T CA 0.206 62.327 62.100 0.035 0.000 1.145 243 T CB 0.196 69.091 68.868 0.046 0.000 0.982 243 T HN 0.501 nan 8.240 nan 0.000 0.544 244 N N -0.396 118.359 118.700 0.093 0.000 2.494 244 N HA 0.463 5.202 4.740 -0.000 0.000 0.270 244 N C -0.126 175.455 175.510 0.117 0.000 1.285 244 N CA -1.037 52.111 53.050 0.164 0.000 0.812 244 N CB 1.453 40.062 38.487 0.203 0.000 1.557 244 N HN 0.294 nan 8.380 nan 0.000 0.487 245 V N -3.111 116.883 119.914 0.134 0.000 3.380 245 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 245 V C 0.668 176.910 176.094 0.246 0.000 1.434 245 V CA 0.917 63.242 62.300 0.042 0.000 1.075 245 V CB -0.299 31.524 31.823 -0.001 0.000 0.954 245 V HN 0.969 nan 8.190 nan 0.000 0.444 246 T N -1.889 112.867 114.554 0.337 0.000 3.058 246 T HA 0.440 4.790 4.350 -0.000 0.000 0.278 246 T C 0.307 175.145 174.700 0.231 0.000 0.974 246 T CA 0.059 62.338 62.100 0.299 0.000 0.893 246 T CB -0.117 68.878 68.868 0.211 0.000 1.138 246 T HN 0.371 nan 8.240 nan 0.000 0.529 247 L N 1.886 123.247 121.223 0.231 0.000 2.435 247 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 247 L C -2.231 174.426 176.870 -0.355 0.000 1.087 247 L CA -2.309 52.538 54.840 0.011 0.000 0.950 247 L CB 1.447 43.559 42.059 0.088 0.000 1.304 247 L HN -0.118 nan 8.230 nan 0.000 0.453 248 P HA -0.126 nan 4.420 nan 0.000 0.225 248 P C 0.649 177.558 177.300 -0.651 0.000 1.148 248 P CA 1.008 63.294 63.100 -1.358 0.000 0.779 248 P CB 0.283 31.537 31.700 -0.743 0.000 0.780 249 D N -1.161 119.033 120.400 -0.343 0.000 2.427 249 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 249 D C -0.067 176.148 176.300 -0.142 0.000 1.157 249 D CA 0.100 53.985 54.000 -0.191 0.000 0.828 249 D CB -0.223 40.495 40.800 -0.137 0.000 0.974 249 D HN 0.100 nan 8.370 nan 0.000 0.498 250 T N -2.824 111.648 114.554 -0.137 0.000 2.907 250 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 250 T C -1.716 172.952 174.700 -0.053 0.000 1.004 250 T CA -1.646 60.391 62.100 -0.106 0.000 1.063 250 T CB 1.899 70.696 68.868 -0.118 0.000 0.992 250 T HN -0.273 nan 8.240 nan 0.000 0.483 251 P HA -0.019 nan 4.420 nan 0.000 0.221 251 P C 1.200 178.490 177.300 -0.017 0.000 1.145 251 P CA 0.967 64.040 63.100 -0.045 0.000 0.795 251 P CB -0.140 31.517 31.700 -0.071 0.000 0.775 252 T N -6.813 107.726 114.554 -0.026 0.000 3.129 252 T HA 0.099 4.449 4.350 -0.000 0.000 0.267 252 T C 0.291 175.018 174.700 0.046 0.000 1.018 252 T CA -0.599 61.489 62.100 -0.019 0.000 0.903 252 T CB -1.004 67.811 68.868 -0.088 0.000 1.067 252 T HN -0.108 nan 8.240 nan 0.000 0.549 253 Y N 2.762 123.029 120.300 -0.055 0.000 2.810 253 Y HA 0.345 4.892 4.550 -0.004 0.000 0.332 253 Y C 0.284 176.176 175.900 -0.013 0.000 1.243 253 Y CA 0.010 58.095 58.100 -0.024 0.000 1.537 253 Y CB 0.228 38.675 38.460 -0.021 0.000 1.265 253 Y HN 0.260 nan 8.280 nan 0.000 0.572 254 S N 6.221 121.693 115.700 -0.380 0.000 2.382 254 S HA 0.246 4.716 4.470 -0.000 0.000 0.228 254 S C 0.232 174.606 174.600 -0.376 0.000 0.996 254 S CA -0.840 57.158 58.200 -0.336 0.000 1.094 254 S CB 0.343 63.461 63.200 -0.136 0.000 1.209 254 S HN 0.858 nan 8.310 nan 0.000 0.420 255 K N 2.027 122.131 120.400 -0.495 0.000 2.147 255 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 255 K C 2.158 178.663 176.600 -0.159 0.000 1.049 255 K CA 1.298 57.401 56.287 -0.306 0.000 0.936 255 K CB -0.143 32.209 32.500 -0.246 0.000 0.722 255 K HN 0.645 nan 8.250 nan 0.000 0.446 256 A N 1.585 124.322 122.820 -0.138 0.000 2.076 256 A HA -0.128 4.191 4.320 -0.000 0.000 0.220 256 A C 2.322 179.862 177.584 -0.074 0.000 1.160 256 A CA 1.684 53.670 52.037 -0.086 0.000 0.653 256 A CB -0.529 18.429 19.000 -0.070 0.000 0.801 256 A HN 0.337 nan 8.150 nan 0.000 0.455 257 A N -0.700 122.073 122.820 -0.078 0.000 1.972 257 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 257 A C 2.433 179.983 177.584 -0.056 0.000 1.169 257 A CA 2.034 54.040 52.037 -0.051 0.000 0.635 257 A CB -0.859 18.122 19.000 -0.032 0.000 0.810 257 A HN 0.569 nan 8.150 nan 0.000 0.446 258 S N -0.010 115.654 115.700 -0.059 0.000 2.368 258 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 258 S C 1.544 176.095 174.600 -0.082 0.000 1.030 258 S CA 1.666 59.830 58.200 -0.061 0.000 0.999 258 S CB -0.505 62.673 63.200 -0.037 0.000 0.844 258 S HN 0.619 nan 8.310 nan 0.000 0.459 259 D N 1.301 121.660 120.400 -0.069 0.000 2.269 259 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 259 D C 1.929 178.186 176.300 -0.072 0.000 0.963 259 D CA 1.002 54.964 54.000 -0.064 0.000 0.864 259 D CB -0.399 40.371 40.800 -0.050 0.000 0.936 259 D HN 0.524 nan 8.370 nan 0.000 0.505 260 A N 0.691 123.465 122.820 -0.075 0.000 2.167 260 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 260 A C 1.049 178.571 177.584 -0.103 0.000 1.151 260 A CA 0.076 52.071 52.037 -0.071 0.000 0.735 260 A CB -0.125 18.844 19.000 -0.052 0.000 0.802 260 A HN 0.036 nan 8.150 nan 0.000 0.467 261 I N 1.206 121.674 120.570 -0.169 0.000 2.556 261 I HA 0.189 4.358 4.170 -0.000 0.000 0.284 261 I C -2.129 173.869 176.117 -0.199 0.000 1.114 261 I CA -2.756 58.372 61.300 -0.287 0.000 1.418 261 I CB -0.208 37.465 38.000 -0.545 0.000 1.394 261 I HN 0.013 nan 8.210 nan 0.000 0.552 262 P HA 0.150 nan 4.420 nan 0.000 0.270 262 P C -2.412 174.838 177.300 -0.083 0.000 1.227 262 P CA -0.669 62.381 63.100 -0.083 0.000 0.788 262 P CB -0.432 31.245 31.700 -0.038 0.000 0.926 263 P HA 0.120 nan 4.420 nan 0.000 0.274 263 P C -0.729 176.565 177.300 -0.009 0.000 1.246 263 P CA -0.315 62.767 63.100 -0.030 0.000 0.795 263 P CB 0.240 31.930 31.700 -0.016 0.000 1.006 264 A N 1.510 124.331 122.820 0.002 0.000 2.565 264 A HA 0.117 4.437 4.320 -0.000 0.000 0.237 264 A C 0.913 178.514 177.584 0.030 0.000 1.053 264 A CA 0.296 52.347 52.037 0.023 0.000 0.755 264 A CB -0.773 18.242 19.000 0.025 0.000 0.980 264 A HN 0.536 nan 8.150 nan 0.000 0.506 265 S N 1.052 116.780 115.700 0.046 0.000 2.572 265 S HA 0.272 4.742 4.470 -0.000 0.000 0.279 265 S C 0.490 175.118 174.600 0.046 0.000 1.341 265 S CA -0.394 57.837 58.200 0.051 0.000 1.043 265 S CB -0.108 63.137 63.200 0.075 0.000 0.887 265 S HN 0.548 nan 8.310 nan 0.000 0.516 266 L N 4.243 125.490 121.223 0.041 0.000 2.928 266 L HA 0.348 4.687 4.340 -0.000 0.000 0.236 266 L C 0.192 177.085 176.870 0.039 0.000 1.290 266 L CA 0.029 54.890 54.840 0.035 0.000 1.099 266 L CB -0.376 41.699 42.059 0.027 0.000 1.437 266 L HN 0.479 nan 8.230 nan 0.000 0.493 267 K N 0.626 121.056 120.400 0.050 0.000 2.378 267 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 267 K C -0.262 176.370 176.600 0.053 0.000 0.931 267 K CA -0.627 55.691 56.287 0.051 0.000 0.794 267 K CB 2.662 35.198 32.500 0.060 0.000 1.181 267 K HN 0.053 nan 8.250 nan 0.000 0.425 268 A N 2.182 125.026 122.820 0.040 0.000 2.406 268 A HA 0.103 4.423 4.320 -0.000 0.000 0.243 268 A C -0.402 177.202 177.584 0.032 0.000 1.082 268 A CA -0.239 51.818 52.037 0.034 0.000 0.786 268 A CB 0.048 19.064 19.000 0.026 0.000 1.029 268 A HN 0.686 nan 8.150 nan 0.000 0.495 269 D N 0.905 121.318 120.400 0.022 0.000 2.493 269 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 269 D C 0.652 176.957 176.300 0.009 0.000 1.142 269 D CA 1.279 55.281 54.000 0.004 0.000 0.872 269 D CB 0.600 41.398 40.800 -0.002 0.000 1.173 269 D HN 0.733 nan 8.370 nan 0.000 0.467 270 A N 4.132 126.956 122.820 0.006 0.000 2.407 270 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 270 A C -2.049 175.547 177.584 0.019 0.000 1.082 270 A CA -1.040 51.008 52.037 0.018 0.000 0.785 270 A CB -0.089 18.927 19.000 0.026 0.000 1.020 270 A HN 0.385 nan 8.150 nan 0.000 0.489 271 P HA 0.276 nan 4.420 nan 0.000 0.271 271 P C -0.738 176.572 177.300 0.017 0.000 1.218 271 P CA 0.235 63.343 63.100 0.013 0.000 0.780 271 P CB 0.437 32.141 31.700 0.006 0.000 0.901 272 I N 1.489 122.058 120.570 -0.002 0.000 2.392 272 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 272 I C 1.083 177.142 176.117 -0.097 0.000 0.985 272 I CA -0.684 60.587 61.300 -0.048 0.000 1.221 272 I CB 0.758 38.716 38.000 -0.070 0.000 1.366 272 I HN 0.325 nan 8.210 nan 0.000 0.467 273 D N 4.906 125.225 120.400 -0.135 0.000 2.525 273 D HA -0.105 4.535 4.640 -0.000 0.000 0.235 273 D C 0.851 177.079 176.300 -0.120 0.000 1.137 273 D CA 0.298 54.232 54.000 -0.110 0.000 0.868 273 D CB 1.000 41.733 40.800 -0.113 0.000 1.180 273 D HN 0.372 nan 8.370 nan 0.000 0.465 274 K N 1.424 121.781 120.400 -0.071 0.000 2.360 274 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 274 K C 2.024 178.590 176.600 -0.058 0.000 1.046 274 K CA 0.953 57.204 56.287 -0.060 0.000 0.945 274 K CB -0.253 32.224 32.500 -0.040 0.000 0.750 274 K HN 0.450 nan 8.250 nan 0.000 0.464 275 S N 0.131 115.797 115.700 -0.057 0.000 2.419 275 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 275 S C 1.695 176.284 174.600 -0.018 0.000 1.019 275 S CA 0.896 59.080 58.200 -0.027 0.000 0.982 275 S CB -0.373 62.821 63.200 -0.009 0.000 0.789 275 S HN 0.124 nan 8.310 nan 0.000 0.490 276 I N 2.912 123.424 120.570 -0.096 0.000 2.756 276 I HA -0.080 4.089 4.170 -0.000 0.000 0.262 276 I C 1.477 177.594 176.117 0.000 0.000 1.225 276 I CA 0.787 62.031 61.300 -0.093 0.000 1.472 276 I CB -1.502 36.303 38.000 -0.324 0.000 1.094 276 I HN 0.224 nan 8.210 nan 0.000 0.454 277 D N 1.086 121.472 120.400 -0.023 0.000 2.178 277 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 277 D C 1.350 177.636 176.300 -0.022 0.000 0.980 277 D CA 0.702 54.681 54.000 -0.035 0.000 0.842 277 D CB -0.137 40.627 40.800 -0.059 0.000 0.948 277 D HN 0.308 nan 8.370 nan 0.000 0.472 278 K N 0.315 120.728 120.400 0.021 0.000 2.489 278 K HA -0.084 4.236 4.320 -0.000 0.000 0.278 278 K C -0.574 176.091 176.600 0.109 0.000 1.000 278 K CA -0.175 56.108 56.287 -0.007 0.000 1.012 278 K CB 0.423 32.836 32.500 -0.146 0.000 0.903 278 K HN -0.088 nan 8.250 nan 0.000 0.485 279 W N 5.857 127.107 121.300 -0.083 0.000 2.335 279 W HA 0.285 4.945 4.660 -0.001 0.000 0.307 279 W C -1.160 175.257 176.519 -0.170 0.000 1.117 279 W CA -1.163 56.150 57.345 -0.053 0.000 1.228 279 W CB 0.142 29.577 29.460 -0.042 0.000 1.240 279 W HN 0.428 nan 8.180 nan 0.000 0.468 280 F N 5.090 125.125 119.950 0.143 0.000 2.408 280 F HA 0.335 4.862 4.527 0.001 0.000 0.344 280 F C -0.195 175.465 175.800 -0.233 0.000 1.112 280 F CA -0.498 57.529 58.000 0.045 0.000 1.096 280 F CB 0.593 39.630 39.000 0.061 0.000 1.129 280 F HN -0.012 nan 8.300 nan 0.000 0.486 281 F N 5.669 125.675 119.950 0.093 0.000 2.293 281 F HA 0.518 5.045 4.527 0.000 0.000 0.370 281 F C -0.161 175.669 175.800 0.050 0.000 1.090 281 F CA -0.754 57.238 58.000 -0.014 0.000 1.133 281 F CB 0.369 39.261 39.000 -0.181 0.000 1.360 281 F HN 0.208 nan 8.300 nan 0.000 0.489 282 I N 0.000 120.661 120.570 0.152 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.368 61.300 0.114 0.000 1.566 282 I CB 0.000 38.058 38.000 0.097 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494