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 3ju5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLNQKKYPA KDDFPNFEGH KSLLSKYLTA DXYAKLRDVA TPSGYTLDRA DATA SEQUENCE IQNGVDNPDF HLGLLAGDEE TYTVFADLFD PVIEEYHNGF KKTDNHKTDL DATA SEQUENCE DASKILDDVL DPAYVISSRV RTGRNIRGXA LSPHVCRSER RAIEKXVSEA DATA SEQUENCE LNSLAADLKG KYYSLXKXDE KTQQQLIDDH FLFDRPVSRH FTSGGXARDF DATA SEQUENCE PDGRGIWHND KKNFLVWINE EDHTRIISXQ XGGNXKEVFE RFTRGLTEVE DATA SEQUENCE KHIKDKTGKE FXKNDHLGFV LTCPSNLGTG VRCSVHAKLP HXAKDKRFEE DATA SEQUENCE ICTKXRLQKR GTSXXXXXXV GGVYDISNLD RLGSSEVEQV NCVIKGVKVL DATA SEQUENCE IEXEKKLEKG ESIDDLVPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 N N 1.613 120.332 118.700 0.033 0.000 2.402 3 N HA 0.229 4.958 4.740 -0.019 0.000 0.252 3 N C 0.694 176.233 175.510 0.049 0.000 1.118 3 N CA -0.298 52.775 53.050 0.037 0.000 0.945 3 N CB 0.358 38.861 38.487 0.026 0.000 1.147 3 N HN 0.596 nan 8.380 nan 0.000 0.495 4 L N 3.004 124.257 121.223 0.050 0.000 2.456 4 L HA -0.094 4.235 4.340 -0.019 0.000 0.224 4 L C 1.134 178.045 176.870 0.068 0.000 1.148 4 L CA 0.821 55.692 54.840 0.052 0.000 0.825 4 L CB -0.258 41.827 42.059 0.043 0.000 0.937 4 L HN 0.534 nan 8.230 nan 0.000 0.450 5 N N -0.641 118.114 118.700 0.092 0.000 2.422 5 N HA -0.128 4.600 4.740 -0.019 0.000 0.181 5 N C 1.781 177.429 175.510 0.228 0.000 1.080 5 N CA -0.013 53.122 53.050 0.142 0.000 0.893 5 N CB 0.103 38.696 38.487 0.177 0.000 0.973 5 N HN 0.344 nan 8.380 nan 0.000 0.456 6 Q N 2.325 122.224 119.800 0.165 0.000 2.112 6 Q HA -0.245 4.084 4.340 -0.019 0.000 0.206 6 Q C 1.699 177.826 176.000 0.211 0.000 0.987 6 Q CA 1.576 57.487 55.803 0.180 0.000 0.858 6 Q CB 0.017 28.802 28.738 0.078 0.000 0.905 6 Q HN 0.398 nan 8.270 nan 0.000 0.420 7 K N -0.164 120.310 120.400 0.123 0.000 2.360 7 K HA -0.133 4.176 4.320 -0.019 0.000 0.201 7 K C 1.396 178.042 176.600 0.076 0.000 1.046 7 K CA 1.277 57.613 56.287 0.081 0.000 0.945 7 K CB 0.003 32.529 32.500 0.044 0.000 0.750 7 K HN 0.150 nan 8.250 nan 0.000 0.464 8 K N 0.026 120.474 120.400 0.081 0.000 2.432 8 K HA 0.016 4.325 4.320 -0.019 0.000 0.196 8 K C -0.158 176.360 176.600 -0.137 0.000 1.038 8 K CA 0.419 56.675 56.287 -0.052 0.000 0.986 8 K CB -0.002 32.410 32.500 -0.146 0.000 0.782 8 K HN 0.120 nan 8.250 nan 0.000 0.485 9 Y N 1.092 121.404 120.300 0.019 0.000 2.376 9 Y HA 0.214 4.753 4.550 -0.019 0.000 0.325 9 Y C -2.097 173.822 175.900 0.031 0.000 1.199 9 Y CA -2.947 55.168 58.100 0.025 0.000 1.206 9 Y CB 0.412 38.891 38.460 0.031 0.000 1.229 9 Y HN -0.145 nan 8.280 nan 0.000 0.480 10 P HA 0.026 nan 4.420 nan 0.000 0.268 10 P C -0.181 177.213 177.300 0.157 0.000 1.205 10 P CA 0.304 63.478 63.100 0.124 0.000 0.771 10 P CB 0.959 32.718 31.700 0.098 0.000 0.858 11 A N 4.587 127.486 122.820 0.132 0.000 1.972 11 A HA -0.212 4.096 4.320 -0.019 0.000 0.219 11 A C 1.807 179.544 177.584 0.254 0.000 1.169 11 A CA 1.497 53.653 52.037 0.198 0.000 0.635 11 A CB -0.958 18.125 19.000 0.139 0.000 0.810 11 A HN 0.671 nan 8.150 nan 0.000 0.446 12 K N -0.553 119.936 120.400 0.149 0.000 2.209 12 K HA -0.172 4.136 4.320 -0.019 0.000 0.204 12 K C 0.465 177.144 176.600 0.133 0.000 1.048 12 K CA 1.540 57.902 56.287 0.124 0.000 0.940 12 K CB -0.404 32.130 32.500 0.057 0.000 0.729 12 K HN 0.324 nan 8.250 nan 0.000 0.451 13 D N 1.420 121.895 120.400 0.125 0.000 2.317 13 D HA -0.067 4.562 4.640 -0.019 0.000 0.211 13 D C 1.059 177.379 176.300 0.033 0.000 0.966 13 D CA 0.768 54.815 54.000 0.079 0.000 0.876 13 D CB 0.081 40.944 40.800 0.105 0.000 0.927 13 D HN 0.292 nan 8.370 nan 0.000 0.519 14 D N -0.454 120.011 120.400 0.110 0.000 2.366 14 D HA -0.037 4.591 4.640 -0.019 0.000 0.205 14 D C 0.386 176.621 176.300 -0.108 0.000 1.022 14 D CA -0.276 53.776 54.000 0.087 0.000 0.868 14 D CB 0.304 41.279 40.800 0.292 0.000 0.953 14 D HN 0.060 nan 8.370 nan 0.000 0.514 15 F N 2.851 122.614 119.950 -0.312 0.000 2.602 15 F HA 0.110 4.626 4.527 -0.019 0.000 0.385 15 F C -1.885 173.532 175.800 -0.639 0.000 1.063 15 F CA -1.746 55.839 58.000 -0.692 0.000 1.233 15 F CB 0.322 39.131 39.000 -0.318 0.000 1.067 15 F HN -0.206 nan 8.300 nan 0.000 0.564 16 P HA -0.031 nan 4.420 nan 0.000 0.267 16 P C -0.890 175.533 177.300 -1.461 0.000 1.200 16 P CA -0.051 62.208 63.100 -1.402 0.000 0.772 16 P CB 0.418 30.968 31.700 -1.917 0.000 0.855 17 N N 2.041 120.166 118.700 -0.958 0.000 2.415 17 N HA 0.106 4.834 4.740 -0.019 0.000 0.246 17 N C -0.606 174.472 175.510 -0.719 0.000 1.078 17 N CA -0.043 52.622 53.050 -0.642 0.000 0.942 17 N CB -0.436 37.846 38.487 -0.340 0.000 1.140 17 N HN 0.171 nan 8.380 nan 0.000 0.501 18 F N 0.904 120.544 119.950 -0.516 0.000 2.645 18 F HA 0.205 4.720 4.527 -0.020 0.000 0.300 18 F C 1.201 176.872 175.800 -0.215 0.000 1.115 18 F CA -0.475 57.140 58.000 -0.642 0.000 1.355 18 F CB -0.364 38.325 39.000 -0.518 0.000 1.026 18 F HN 0.481 nan 8.300 nan 0.000 0.536 19 E N 0.272 120.494 120.200 0.037 0.000 2.480 19 E HA 0.283 4.621 4.350 -0.019 0.000 0.258 19 E C 1.401 178.108 176.600 0.179 0.000 0.984 19 E CA 0.951 57.404 56.400 0.089 0.000 0.930 19 E CB 0.199 29.919 29.700 0.032 0.000 0.936 19 E HN 0.537 nan 8.360 nan 0.000 0.466 20 G N 3.968 112.848 108.800 0.133 0.000 2.199 20 G HA2 -0.280 3.669 3.960 -0.019 0.000 0.254 20 G HA3 -0.280 3.669 3.960 -0.019 0.000 0.254 20 G C 0.090 175.047 174.900 0.095 0.000 0.982 20 G CA 0.272 45.427 45.100 0.092 0.000 0.632 20 G HN 0.777 nan 8.290 nan 0.000 0.529 21 H N 0.797 119.876 119.070 0.015 0.000 2.707 21 H HA 0.294 4.839 4.556 -0.019 0.000 0.359 21 H C 0.670 175.975 175.328 -0.039 0.000 1.113 21 H CA 0.520 56.571 56.048 0.004 0.000 1.422 21 H CB 0.749 30.549 29.762 0.063 0.000 1.443 21 H HN 0.185 nan 8.280 nan 0.000 0.591 22 K N 1.488 121.903 120.400 0.024 0.000 2.478 22 K HA 0.118 4.426 4.320 -0.019 0.000 0.205 22 K C 0.303 176.873 176.600 -0.050 0.000 1.033 22 K CA -0.158 56.128 56.287 -0.002 0.000 1.091 22 K CB 0.693 33.208 32.500 0.026 0.000 0.844 22 K HN 0.405 nan 8.250 nan 0.000 0.507 23 S N -0.074 115.579 115.700 -0.078 0.000 2.646 23 S HA 0.346 4.804 4.470 -0.019 0.000 0.276 23 S C 1.324 175.772 174.600 -0.254 0.000 1.222 23 S CA -0.801 57.305 58.200 -0.158 0.000 1.014 23 S CB 1.191 64.352 63.200 -0.065 0.000 0.991 23 S HN 0.118 nan 8.310 nan 0.000 0.533 24 L N 0.924 121.978 121.223 -0.282 0.000 2.191 24 L HA -0.072 4.257 4.340 -0.019 0.000 0.212 24 L C 2.425 179.227 176.870 -0.113 0.000 1.103 24 L CA 0.785 55.535 54.840 -0.149 0.000 0.769 24 L CB -0.778 41.266 42.059 -0.026 0.000 0.908 24 L HN 0.730 nan 8.230 nan 0.000 0.438 25 L N 0.331 121.447 121.223 -0.179 0.000 1.989 25 L HA -0.244 4.084 4.340 -0.019 0.000 0.211 25 L C 2.806 179.359 176.870 -0.528 0.000 1.071 25 L CA 2.429 57.127 54.840 -0.237 0.000 0.749 25 L CB -0.749 41.203 42.059 -0.178 0.000 0.890 25 L HN 0.358 nan 8.230 nan 0.000 0.431 26 S N -1.013 114.204 115.700 -0.804 0.000 2.399 26 S HA -0.267 4.192 4.470 -0.019 0.000 0.231 26 S C 2.132 176.327 174.600 -0.675 0.000 1.022 26 S CA 1.335 58.733 58.200 -1.336 0.000 0.983 26 S CB -0.714 61.905 63.200 -0.968 0.000 0.803 26 S HN 0.630 nan 8.310 nan 0.000 0.480 27 K N -0.175 119.933 120.400 -0.486 0.000 2.057 27 K HA -0.070 4.238 4.320 -0.019 0.000 0.206 27 K C 1.372 177.625 176.600 -0.578 0.000 1.050 27 K CA 1.357 57.329 56.287 -0.524 0.000 0.935 27 K CB -0.206 31.909 32.500 -0.642 0.000 0.715 27 K HN 0.520 nan 8.250 nan 0.000 0.439 28 Y N -0.148 120.076 120.300 -0.126 0.000 2.507 28 Y HA 0.143 4.682 4.550 -0.019 0.000 0.263 28 Y C 0.288 176.190 175.900 0.004 0.000 1.093 28 Y CA -0.464 57.609 58.100 -0.044 0.000 1.285 28 Y CB 0.389 38.833 38.460 -0.026 0.000 1.115 28 Y HN -0.012 nan 8.280 nan 0.000 0.533 29 L N 2.783 124.063 121.223 0.094 0.000 2.356 29 L HA 0.246 4.575 4.340 -0.019 0.000 0.282 29 L C 0.639 177.721 176.870 0.354 0.000 1.132 29 L CA -0.450 54.527 54.840 0.227 0.000 0.923 29 L CB -0.913 41.297 42.059 0.252 0.000 1.278 29 L HN 0.160 nan 8.230 nan 0.000 0.436 30 T N 0.921 115.623 114.554 0.247 0.000 2.766 30 T HA 0.426 4.764 4.350 -0.019 0.000 0.295 30 T C 1.508 176.165 174.700 -0.073 0.000 1.024 30 T CA -0.107 62.084 62.100 0.151 0.000 1.018 30 T CB 0.990 69.896 68.868 0.064 0.000 1.002 30 T HN 0.609 nan 8.240 nan 0.000 0.532 31 A N 1.381 123.886 122.820 -0.524 0.000 1.892 31 A HA -0.051 4.257 4.320 -0.019 0.000 0.218 31 A C 1.181 178.549 177.584 -0.360 0.000 1.188 31 A CA 1.418 52.864 52.037 -0.985 0.000 0.631 31 A CB -0.998 17.564 19.000 -0.730 0.000 0.822 31 A HN 0.914 nan 8.150 nan 0.000 0.447 35 A N 1.401 124.244 122.820 0.039 0.000 1.933 35 A HA -0.135 4.173 4.320 -0.019 0.000 0.218 35 A C 2.097 179.645 177.584 -0.061 0.000 1.175 35 A CA 1.971 53.986 52.037 -0.036 0.000 0.628 35 A CB -0.622 18.380 19.000 0.002 0.000 0.814 35 A HN 0.462 nan 8.150 nan 0.000 0.444 36 K N -0.489 119.897 120.400 -0.022 0.000 2.097 36 K HA -0.037 4.272 4.320 -0.019 0.000 0.206 36 K C 1.274 177.871 176.600 -0.004 0.000 1.049 36 K CA 1.483 57.769 56.287 -0.001 0.000 0.933 36 K CB -0.178 32.342 32.500 0.032 0.000 0.717 36 K HN 0.498 nan 8.250 nan 0.000 0.442 37 L N -0.232 120.973 121.223 -0.030 0.000 2.766 37 L HA 0.185 4.514 4.340 -0.019 0.000 0.242 37 L C 2.200 179.021 176.870 -0.081 0.000 1.136 37 L CA -0.226 54.637 54.840 0.039 0.000 0.933 37 L CB 0.034 42.188 42.059 0.159 0.000 1.241 37 L HN 0.112 nan 8.230 nan 0.000 0.522 38 R N 0.938 121.247 120.500 -0.319 0.000 2.091 38 R HA -0.176 4.153 4.340 -0.019 0.000 0.238 38 R C 0.542 176.751 176.300 -0.151 0.000 1.136 38 R CA 1.815 57.647 56.100 -0.448 0.000 0.959 38 R CB 0.133 30.055 30.300 -0.629 0.000 0.856 38 R HN 0.303 nan 8.270 nan 0.000 0.437 39 D N -0.060 120.299 120.400 -0.069 0.000 2.402 39 D HA 0.097 4.726 4.640 -0.019 0.000 0.216 39 D C -0.594 175.724 176.300 0.030 0.000 1.128 39 D CA 0.052 54.046 54.000 -0.010 0.000 0.833 39 D CB 0.913 41.708 40.800 -0.009 0.000 0.971 39 D HN -0.033 nan 8.370 nan 0.000 0.503 40 V N 1.422 121.381 119.914 0.075 0.000 2.383 40 V HA 0.578 4.686 4.120 -0.019 0.000 0.275 40 V C 0.426 176.604 176.094 0.140 0.000 1.036 40 V CA -0.761 61.592 62.300 0.089 0.000 0.889 40 V CB 1.170 33.051 31.823 0.098 0.000 0.985 40 V HN 0.095 nan 8.190 nan 0.000 0.459 41 A N 3.815 126.664 122.820 0.049 0.000 2.320 41 A HA 0.816 5.125 4.320 -0.019 0.000 0.334 41 A C 0.470 178.012 177.584 -0.070 0.000 1.147 41 A CA -0.265 51.802 52.037 0.050 0.000 0.820 41 A CB 1.220 20.254 19.000 0.057 0.000 1.218 41 A HN 0.910 nan 8.150 nan 0.000 0.482 42 T N -0.675 113.832 114.554 -0.079 0.000 2.748 42 T HA 0.309 4.648 4.350 -0.019 0.000 0.304 42 T C -1.794 172.892 174.700 -0.022 0.000 1.041 42 T CA -0.716 61.317 62.100 -0.111 0.000 1.033 42 T CB 0.148 68.972 68.868 -0.072 0.000 0.995 42 T HN 0.304 nan 8.240 nan 0.000 0.536 43 P HA -0.012 nan 4.420 nan 0.000 0.222 43 P C 1.484 178.817 177.300 0.054 0.000 1.147 43 P CA 0.958 64.065 63.100 0.010 0.000 0.790 43 P CB -0.063 31.637 31.700 -0.000 0.000 0.780 44 S N -1.985 113.769 115.700 0.089 0.000 2.593 44 S HA 0.297 4.755 4.470 -0.019 0.000 0.217 44 S C 1.570 176.341 174.600 0.285 0.000 0.966 44 S CA 0.497 58.803 58.200 0.177 0.000 0.914 44 S CB -0.948 62.383 63.200 0.218 0.000 0.776 44 S HN 0.257 nan 8.310 nan 0.000 0.523 45 G N -0.112 108.799 108.800 0.185 0.000 2.176 45 G HA2 -0.273 3.676 3.960 -0.019 0.000 0.232 45 G HA3 -0.273 3.676 3.960 -0.019 0.000 0.232 45 G C -0.200 174.782 174.900 0.136 0.000 0.986 45 G CA 0.052 45.265 45.100 0.189 0.000 0.643 45 G HN 0.583 nan 8.290 nan 0.000 0.522 46 Y N 2.925 123.107 120.300 -0.198 0.000 2.346 46 Y HA 0.521 5.059 4.550 -0.019 0.000 0.330 46 Y C 1.172 177.078 175.900 0.009 0.000 1.178 46 Y CA 0.334 58.226 58.100 -0.346 0.000 1.331 46 Y CB 0.934 39.133 38.460 -0.436 0.000 1.253 46 Y HN 0.414 nan 8.280 nan 0.000 0.529 47 T N 2.882 117.244 114.554 -0.320 0.000 2.949 47 T HA 0.268 4.606 4.350 -0.019 0.000 0.287 47 T C 0.708 175.237 174.700 -0.284 0.000 1.034 47 T CA -0.820 61.216 62.100 -0.106 0.000 1.018 47 T CB 1.350 70.146 68.868 -0.121 0.000 1.135 47 T HN 0.646 nan 8.240 nan 0.000 0.532 48 L N 0.642 121.676 121.223 -0.315 0.000 2.017 48 L HA 0.048 4.376 4.340 -0.019 0.000 0.208 48 L C 1.975 178.637 176.870 -0.347 0.000 1.073 48 L CA 2.009 56.414 54.840 -0.724 0.000 0.745 48 L CB -1.081 40.639 42.059 -0.565 0.000 0.894 48 L HN 0.754 nan 8.230 nan 0.000 0.432 49 D N -0.647 119.645 120.400 -0.181 0.000 2.104 49 D HA -0.171 4.458 4.640 -0.019 0.000 0.194 49 D C 2.301 178.504 176.300 -0.162 0.000 0.994 49 D CA 0.956 54.903 54.000 -0.089 0.000 0.830 49 D CB -0.095 40.682 40.800 -0.039 0.000 0.959 49 D HN 0.245 nan 8.370 nan 0.000 0.452 50 R N 0.473 120.800 120.500 -0.288 0.000 2.091 50 R HA -0.074 4.254 4.340 -0.019 0.000 0.238 50 R C 2.198 178.337 176.300 -0.269 0.000 1.136 50 R CA 1.156 57.052 56.100 -0.341 0.000 0.959 50 R CB -0.738 29.167 30.300 -0.658 0.000 0.856 50 R HN 0.156 nan 8.270 nan 0.000 0.437 51 A N 1.673 124.275 122.820 -0.363 0.000 1.978 51 A HA -0.136 4.172 4.320 -0.019 0.000 0.220 51 A C 2.093 179.700 177.584 0.039 0.000 1.170 51 A CA 1.639 53.681 52.037 0.009 0.000 0.636 51 A CB -0.502 18.526 19.000 0.046 0.000 0.810 51 A HN 0.507 nan 8.150 nan 0.000 0.448 52 I N -4.034 116.513 120.570 -0.039 0.000 3.956 52 I HA 0.202 4.360 4.170 -0.019 0.000 0.333 52 I C 1.817 177.949 176.117 0.025 0.000 1.302 52 I CA 0.735 62.039 61.300 0.007 0.000 1.122 52 I CB 0.034 38.051 38.000 0.029 0.000 1.013 52 I HN 0.174 nan 8.210 nan 0.000 0.405 53 Q N 2.403 122.203 119.800 0.001 0.000 2.170 53 Q HA -0.240 4.089 4.340 -0.019 0.000 0.203 53 Q C 2.021 178.040 176.000 0.032 0.000 0.976 53 Q CA 2.141 57.943 55.803 -0.002 0.000 0.858 53 Q CB -0.488 28.243 28.738 -0.013 0.000 0.907 53 Q HN 0.679 nan 8.270 nan 0.000 0.433 54 N N -0.885 117.856 118.700 0.069 0.000 2.094 54 N HA -0.168 4.561 4.740 -0.019 0.000 0.191 54 N C 1.659 177.263 175.510 0.158 0.000 1.023 54 N CA 1.642 54.773 53.050 0.136 0.000 0.857 54 N CB -0.347 38.245 38.487 0.174 0.000 1.013 54 N HN 0.401 nan 8.380 nan 0.000 0.426 55 G N 0.684 109.577 108.800 0.156 0.000 2.394 55 G HA2 -0.109 3.840 3.960 -0.019 0.000 0.214 55 G HA3 -0.109 3.840 3.960 -0.019 0.000 0.214 55 G C 1.756 176.774 174.900 0.195 0.000 1.176 55 G CA 0.657 45.860 45.100 0.171 0.000 0.786 55 G HN 0.235 nan 8.290 nan 0.000 0.533 56 V N 1.477 121.485 119.914 0.157 0.000 2.469 56 V HA -0.134 3.975 4.120 -0.019 0.000 0.251 56 V C 2.219 178.357 176.094 0.074 0.000 1.064 56 V CA 2.112 64.476 62.300 0.107 0.000 1.066 56 V CB -0.324 31.441 31.823 -0.097 0.000 0.667 56 V HN 0.253 nan 8.190 nan 0.000 0.461 57 D N -0.304 120.085 120.400 -0.018 0.000 2.347 57 D HA 0.024 4.652 4.640 -0.019 0.000 0.213 57 D C 0.592 176.771 176.300 -0.202 0.000 0.985 57 D CA 0.571 54.519 54.000 -0.087 0.000 0.879 57 D CB -0.032 40.719 40.800 -0.081 0.000 0.919 57 D HN 0.404 nan 8.370 nan 0.000 0.526 58 N N 0.477 118.991 118.700 -0.311 0.000 2.727 58 N HA 0.115 4.843 4.740 -0.019 0.000 0.252 58 N C -2.211 172.966 175.510 -0.555 0.000 1.283 58 N CA -0.916 51.757 53.050 -0.629 0.000 0.782 58 N CB 2.318 39.948 38.487 -1.429 0.000 1.199 58 N HN -0.079 nan 8.380 nan 0.000 0.520 59 P HA -0.120 nan 4.420 nan 0.000 0.222 59 P C 0.845 177.947 177.300 -0.331 0.000 1.147 59 P CA 1.208 63.825 63.100 -0.805 0.000 0.790 59 P CB 0.293 31.438 31.700 -0.926 0.000 0.780 60 D N -1.819 118.449 120.400 -0.221 0.000 2.347 60 D HA -0.100 4.529 4.640 -0.019 0.000 0.215 60 D C 0.480 176.910 176.300 0.217 0.000 0.976 60 D CA 0.080 54.076 54.000 -0.007 0.000 0.884 60 D CB -0.628 40.185 40.800 0.021 0.000 0.915 60 D HN 0.028 nan 8.370 nan 0.000 0.526 61 F N 1.274 121.215 119.950 -0.016 0.000 2.471 61 F HA 0.135 4.650 4.527 -0.020 0.000 0.353 61 F C 1.804 177.629 175.800 0.040 0.000 1.113 61 F CA -1.066 56.948 58.000 0.023 0.000 1.262 61 F CB 0.774 39.792 39.000 0.030 0.000 1.146 61 F HN -0.035 nan 8.300 nan 0.000 0.578 62 H N 1.225 120.381 119.070 0.144 0.000 2.470 62 H HA 0.028 4.573 4.556 -0.019 0.000 0.289 62 H C 1.330 176.706 175.328 0.080 0.000 1.033 62 H CA 1.587 57.689 56.048 0.091 0.000 1.331 62 H CB 0.381 30.192 29.762 0.081 0.000 1.414 62 H HN 0.474 nan 8.280 nan 0.000 0.545 63 L N -1.693 119.557 121.223 0.046 0.000 2.783 63 L HA 0.366 4.695 4.340 -0.019 0.000 0.174 63 L C 1.848 178.705 176.870 -0.021 0.000 1.235 63 L CA 1.476 56.291 54.840 -0.042 0.000 0.862 63 L CB -0.236 41.771 42.059 -0.087 0.000 1.249 63 L HN 0.462 nan 8.230 nan 0.000 0.518 64 G N -0.390 108.455 108.800 0.076 0.000 2.176 64 G HA2 -0.179 3.769 3.960 -0.019 0.000 0.232 64 G HA3 -0.179 3.769 3.960 -0.019 0.000 0.232 64 G C 0.024 174.953 174.900 0.048 0.000 0.986 64 G CA 0.289 45.464 45.100 0.125 0.000 0.643 64 G HN 0.249 nan 8.290 nan 0.000 0.522 65 L N -0.044 121.164 121.223 -0.024 0.000 2.370 65 L HA 0.860 5.188 4.340 -0.019 0.000 0.266 65 L C -0.083 176.809 176.870 0.038 0.000 1.002 65 L CA -1.133 53.654 54.840 -0.088 0.000 0.818 65 L CB 2.167 43.955 42.059 -0.452 0.000 1.325 65 L HN 0.053 nan 8.230 nan 0.000 0.418 66 L N 1.517 122.832 121.223 0.154 0.000 2.445 66 L HA 0.657 4.985 4.340 -0.019 0.000 0.262 66 L C -0.313 176.721 176.870 0.273 0.000 0.974 66 L CA -0.592 54.353 54.840 0.174 0.000 0.822 66 L CB 2.244 44.354 42.059 0.084 0.000 1.339 66 L HN 0.677 nan 8.230 nan 0.000 0.409 67 A N 1.044 123.936 122.820 0.121 0.000 2.363 67 A HA 0.568 4.876 4.320 -0.019 0.000 0.270 67 A C 0.943 178.344 177.584 -0.305 0.000 1.121 67 A CA 0.316 52.281 52.037 -0.119 0.000 0.800 67 A CB 0.885 19.689 19.000 -0.326 0.000 1.052 67 A HN 0.947 nan 8.150 nan 0.000 0.493 68 G N 0.804 109.085 108.800 -0.866 0.000 2.796 68 G HA2 0.380 4.329 3.960 -0.019 0.000 0.210 68 G HA3 0.380 4.329 3.960 -0.019 0.000 0.210 68 G C -0.024 174.533 174.900 -0.572 0.000 1.146 68 G CA 0.842 45.111 45.100 -1.385 0.000 0.779 68 G HN 0.912 nan 8.290 nan 0.000 0.535 69 D N -2.464 117.716 120.400 -0.368 0.000 2.671 69 D HA 0.093 4.722 4.640 -0.019 0.000 0.273 69 D C 0.572 176.832 176.300 -0.066 0.000 1.264 69 D CA -0.744 53.180 54.000 -0.128 0.000 0.788 69 D CB 0.647 41.416 40.800 -0.051 0.000 1.324 69 D HN -0.062 nan 8.370 nan 0.000 0.424 70 E N -0.566 119.640 120.200 0.010 0.000 2.118 70 E HA -0.235 4.104 4.350 -0.019 0.000 0.195 70 E C 0.781 177.413 176.600 0.054 0.000 0.992 70 E CA 1.508 57.949 56.400 0.068 0.000 0.804 70 E CB 0.143 29.876 29.700 0.056 0.000 0.741 70 E HN 0.448 nan 8.360 nan 0.000 0.458 71 E N -0.504 119.683 120.200 -0.023 0.000 2.358 71 E HA -0.057 4.282 4.350 -0.019 0.000 0.195 71 E C 1.763 178.262 176.600 -0.168 0.000 1.010 71 E CA 0.938 57.297 56.400 -0.068 0.000 0.856 71 E CB -0.058 29.593 29.700 -0.082 0.000 0.795 71 E HN 0.184 nan 8.360 nan 0.000 0.504 72 T N 0.172 114.598 114.554 -0.214 0.000 2.721 72 T HA -0.223 4.116 4.350 -0.019 0.000 0.268 72 T C 1.104 175.453 174.700 -0.585 0.000 1.038 72 T CA 1.355 63.244 62.100 -0.352 0.000 1.145 72 T CB -0.410 68.239 68.868 -0.366 0.000 0.858 72 T HN 0.282 nan 8.240 nan 0.000 0.459 73 Y N 1.451 121.506 120.300 -0.409 0.000 2.352 73 Y HA -0.100 4.438 4.550 -0.019 0.000 0.292 73 Y C 2.966 178.776 175.900 -0.152 0.000 1.136 73 Y CA 1.286 59.163 58.100 -0.370 0.000 1.227 73 Y CB -0.538 37.837 38.460 -0.141 0.000 0.991 73 Y HN 0.398 nan 8.280 nan 0.000 0.545 74 T N -4.745 109.801 114.554 -0.014 0.000 3.021 74 T HA -0.024 4.315 4.350 -0.019 0.000 0.245 74 T C 1.935 176.579 174.700 -0.093 0.000 1.028 74 T CA 0.809 62.901 62.100 -0.012 0.000 1.139 74 T CB -0.931 67.935 68.868 -0.003 0.000 0.884 74 T HN 0.022 nan 8.240 nan 0.000 0.457 75 V N 0.797 120.564 119.914 -0.246 0.000 2.392 75 V HA -0.032 4.077 4.120 -0.019 0.000 0.249 75 V C 1.436 177.301 176.094 -0.381 0.000 1.059 75 V CA 1.416 63.464 62.300 -0.421 0.000 1.051 75 V CB -0.862 30.523 31.823 -0.730 0.000 0.658 75 V HN 0.464 nan 8.190 nan 0.000 0.455 76 F N -0.267 119.662 119.950 -0.036 0.000 2.850 76 F HA 0.578 5.093 4.527 -0.019 0.000 0.306 76 F C 1.596 177.503 175.800 0.177 0.000 1.162 76 F CA -0.472 57.570 58.000 0.070 0.000 1.327 76 F CB -0.839 38.227 39.000 0.110 0.000 0.953 76 F HN -0.003 nan 8.300 nan 0.000 0.507 77 A N -0.287 122.675 122.820 0.238 0.000 1.978 77 A HA -0.198 4.110 4.320 -0.019 0.000 0.220 77 A C 2.059 179.794 177.584 0.251 0.000 1.170 77 A CA 1.935 54.120 52.037 0.247 0.000 0.636 77 A CB -0.449 18.642 19.000 0.152 0.000 0.810 77 A HN 0.253 nan 8.150 nan 0.000 0.448 78 D N -0.749 119.782 120.400 0.218 0.000 2.172 78 D HA -0.165 4.463 4.640 -0.019 0.000 0.196 78 D C 1.682 178.094 176.300 0.185 0.000 0.999 78 D CA 1.535 55.641 54.000 0.178 0.000 0.856 78 D CB -0.180 40.720 40.800 0.166 0.000 0.934 78 D HN 0.437 nan 8.370 nan 0.000 0.453 79 L N -1.351 120.032 121.223 0.266 0.000 2.269 79 L HA 0.172 4.501 4.340 -0.019 0.000 0.200 79 L C 1.876 178.843 176.870 0.161 0.000 1.069 79 L CA 1.083 56.045 54.840 0.204 0.000 0.804 79 L CB -0.649 41.538 42.059 0.214 0.000 0.987 79 L HN -0.098 nan 8.230 nan 0.000 0.468 80 F N 0.446 120.476 119.950 0.133 0.000 2.146 80 F HA -0.181 4.335 4.527 -0.019 0.000 0.298 80 F C 2.225 178.118 175.800 0.155 0.000 1.096 80 F CA 1.379 59.473 58.000 0.156 0.000 1.275 80 F CB -0.342 38.785 39.000 0.211 0.000 1.008 80 F HN 0.154 nan 8.300 nan 0.000 0.480 81 D N 0.475 121.065 120.400 0.316 0.000 2.106 81 D HA -0.160 4.468 4.640 -0.019 0.000 0.191 81 D C -0.451 175.893 176.300 0.072 0.000 0.997 81 D CA 1.658 55.790 54.000 0.221 0.000 0.834 81 D CB -1.894 39.007 40.800 0.168 0.000 0.956 81 D HN 0.209 nan 8.370 nan 0.000 0.448 82 P HA -0.013 nan 4.420 nan 0.000 0.222 82 P C 1.750 178.772 177.300 -0.464 0.000 1.153 82 P CA 0.559 63.415 63.100 -0.407 0.000 0.798 82 P CB 0.272 31.470 31.700 -0.836 0.000 0.796 83 V N 0.261 120.023 119.914 -0.254 0.000 2.453 83 V HA -0.172 3.936 4.120 -0.019 0.000 0.247 83 V C 2.632 178.785 176.094 0.097 0.000 1.048 83 V CA 1.351 63.615 62.300 -0.060 0.000 1.049 83 V CB -0.878 30.909 31.823 -0.060 0.000 0.672 83 V HN -0.016 nan 8.190 nan 0.000 0.457 84 I N 0.010 120.683 120.570 0.172 0.000 2.252 84 I HA -0.249 3.910 4.170 -0.019 0.000 0.245 84 I C 2.577 178.913 176.117 0.365 0.000 1.102 84 I CA 1.802 63.311 61.300 0.348 0.000 1.385 84 I CB -0.253 37.974 38.000 0.379 0.000 1.064 84 I HN 0.411 nan 8.210 nan 0.000 0.414 85 E N 1.025 121.369 120.200 0.240 0.000 2.058 85 E HA -0.318 4.020 4.350 -0.019 0.000 0.194 85 E C 2.104 178.820 176.600 0.193 0.000 0.997 85 E CA 1.756 58.288 56.400 0.219 0.000 0.801 85 E CB -0.016 29.748 29.700 0.106 0.000 0.746 85 E HN 0.483 nan 8.360 nan 0.000 0.450 86 E N -0.824 119.465 120.200 0.149 0.000 2.046 86 E HA -0.213 4.125 4.350 -0.019 0.000 0.190 86 E C 2.006 178.695 176.600 0.148 0.000 0.982 86 E CA 0.871 57.371 56.400 0.166 0.000 0.800 86 E CB -0.299 29.543 29.700 0.236 0.000 0.756 86 E HN 0.387 nan 8.360 nan 0.000 0.449 87 Y N 0.566 120.893 120.300 0.046 0.000 2.207 87 Y HA -0.211 4.327 4.550 -0.019 0.000 0.287 87 Y C 1.464 177.234 175.900 -0.217 0.000 1.156 87 Y CA 1.869 59.917 58.100 -0.087 0.000 1.182 87 Y CB 0.157 38.497 38.460 -0.200 0.000 0.979 87 Y HN 0.182 nan 8.280 nan 0.000 0.521 88 H N 0.463 119.655 119.070 0.203 0.000 2.550 88 H HA 0.216 4.760 4.556 -0.019 0.000 0.304 88 H C -0.228 175.169 175.328 0.114 0.000 1.086 88 H CA 0.252 56.377 56.048 0.129 0.000 1.089 88 H CB -0.889 28.957 29.762 0.140 0.000 1.528 88 H HN 0.453 nan 8.280 nan 0.000 0.539 89 N N 0.401 119.172 118.700 0.119 0.000 2.738 89 N HA -0.205 4.524 4.740 -0.019 0.000 0.249 89 N C 0.856 176.453 175.510 0.144 0.000 1.047 89 N CA 0.565 53.672 53.050 0.094 0.000 0.707 89 N CB -1.019 37.501 38.487 0.055 0.000 0.937 89 N HN 0.709 nan 8.380 nan 0.000 0.545 90 G N -0.959 107.942 108.800 0.169 0.000 2.130 90 G HA2 -0.316 3.633 3.960 -0.019 0.000 0.216 90 G HA3 -0.316 3.633 3.960 -0.019 0.000 0.216 90 G C -0.138 174.867 174.900 0.176 0.000 0.999 90 G CA -0.132 45.054 45.100 0.143 0.000 0.686 90 G HN 0.511 nan 8.290 nan 0.000 0.515 91 F N 2.948 122.968 119.950 0.116 0.000 2.439 91 F HA 0.557 5.073 4.527 -0.018 0.000 0.356 91 F C 0.953 176.827 175.800 0.122 0.000 1.161 91 F CA -0.418 57.649 58.000 0.111 0.000 1.151 91 F CB 0.230 39.295 39.000 0.109 0.000 1.222 91 F HN 0.076 nan 8.300 nan 0.000 0.558 92 K N 5.262 125.510 120.400 -0.253 0.000 2.120 92 K HA 0.119 4.428 4.320 -0.019 0.000 0.245 92 K C 1.307 177.861 176.600 -0.077 0.000 1.024 92 K CA -0.508 55.709 56.287 -0.116 0.000 0.906 92 K CB 0.855 33.282 32.500 -0.121 0.000 1.051 92 K HN 0.618 nan 8.250 nan 0.000 0.491 93 K N -0.451 119.954 120.400 0.010 0.000 2.209 93 K HA -0.134 4.175 4.320 -0.019 0.000 0.204 93 K C 1.375 177.837 176.600 -0.230 0.000 1.048 93 K CA 1.851 58.119 56.287 -0.032 0.000 0.940 93 K CB -0.304 32.169 32.500 -0.044 0.000 0.729 93 K HN 0.663 nan 8.250 nan 0.000 0.451 94 T N -1.498 112.959 114.554 -0.162 0.000 3.081 94 T HA 0.030 4.369 4.350 -0.019 0.000 0.255 94 T C 0.351 174.955 174.700 -0.159 0.000 1.113 94 T CA -0.217 61.789 62.100 -0.157 0.000 1.082 94 T CB -0.087 68.717 68.868 -0.107 0.000 0.939 94 T HN 0.039 nan 8.240 nan 0.000 0.506 95 D N 2.531 122.762 120.400 -0.280 0.000 2.339 95 D HA 0.362 4.990 4.640 -0.019 0.000 0.245 95 D C -0.188 175.999 176.300 -0.188 0.000 1.115 95 D CA -0.079 53.670 54.000 -0.418 0.000 0.917 95 D CB 0.657 40.883 40.800 -0.957 0.000 1.192 95 D HN 0.228 nan 8.370 nan 0.000 0.428 96 N N 0.005 118.728 118.700 0.038 0.000 2.265 96 N HA 0.209 4.937 4.740 -0.019 0.000 0.300 96 N C -1.038 174.704 175.510 0.386 0.000 1.148 96 N CA -0.562 52.662 53.050 0.290 0.000 0.772 96 N CB 1.771 40.353 38.487 0.159 0.000 1.434 96 N HN 0.411 nan 8.380 nan 0.000 0.481 97 H N 0.076 119.292 119.070 0.243 0.000 2.459 97 H HA 0.329 4.874 4.556 -0.019 0.000 0.332 97 H C -0.737 174.605 175.328 0.024 0.000 1.094 97 H CA -0.482 55.630 56.048 0.107 0.000 1.224 97 H CB 1.128 30.837 29.762 -0.088 0.000 1.449 97 H HN 0.202 nan 8.280 nan 0.000 0.484 98 K N 4.299 124.340 120.400 -0.598 0.000 2.244 98 K HA 0.283 4.592 4.320 -0.019 0.000 0.260 98 K C -0.887 175.455 176.600 -0.430 0.000 0.951 98 K CA -0.617 55.463 56.287 -0.345 0.000 0.826 98 K CB 1.240 33.631 32.500 -0.181 0.000 1.108 98 K HN 0.743 nan 8.250 nan 0.000 0.433 99 T N 2.391 116.868 114.554 -0.129 0.000 2.909 99 T HA 0.151 4.489 4.350 -0.019 0.000 0.289 99 T C -0.722 174.014 174.700 0.061 0.000 1.005 99 T CA -0.207 61.921 62.100 0.046 0.000 1.084 99 T CB 0.765 69.695 68.868 0.103 0.000 0.975 99 T HN 0.513 nan 8.240 nan 0.000 0.509 100 D N 2.368 122.848 120.400 0.132 0.000 2.323 100 D HA 0.198 4.826 4.640 -0.019 0.000 0.242 100 D C -0.231 176.211 176.300 0.237 0.000 1.347 100 D CA -0.430 53.650 54.000 0.132 0.000 0.988 100 D CB 0.493 41.335 40.800 0.070 0.000 1.314 100 D HN 0.325 nan 8.370 nan 0.000 0.564 101 L N 2.028 123.412 121.223 0.268 0.000 2.783 101 L HA 0.228 4.557 4.340 -0.019 0.000 0.236 101 L C 0.575 177.660 176.870 0.358 0.000 1.225 101 L CA -0.134 54.929 54.840 0.373 0.000 1.026 101 L CB 0.130 42.339 42.059 0.249 0.000 1.314 101 L HN 0.228 nan 8.230 nan 0.000 0.489 102 D N 0.809 121.380 120.400 0.286 0.000 2.374 102 D HA 0.157 4.786 4.640 -0.019 0.000 0.240 102 D C 1.145 177.623 176.300 0.296 0.000 1.229 102 D CA 0.075 54.207 54.000 0.221 0.000 0.895 102 D CB 1.608 42.486 40.800 0.129 0.000 1.046 102 D HN 0.209 nan 8.370 nan 0.000 0.498 103 A N 3.010 126.047 122.820 0.362 0.000 2.070 103 A HA -0.165 4.144 4.320 -0.019 0.000 0.220 103 A C 2.134 179.849 177.584 0.218 0.000 1.159 103 A CA 1.581 53.878 52.037 0.434 0.000 0.656 103 A CB -0.464 18.750 19.000 0.357 0.000 0.800 103 A HN 0.602 nan 8.150 nan 0.000 0.453 104 S N -0.047 115.738 115.700 0.141 0.000 2.469 104 S HA -0.134 4.325 4.470 -0.019 0.000 0.238 104 S C 1.458 176.093 174.600 0.059 0.000 0.998 104 S CA 1.433 59.685 58.200 0.086 0.000 0.957 104 S CB -0.332 62.907 63.200 0.065 0.000 0.764 104 S HN 0.655 nan 8.310 nan 0.000 0.514 105 K N 0.285 120.717 120.400 0.053 0.000 2.404 105 K HA 0.270 4.578 4.320 -0.019 0.000 0.194 105 K C -0.189 176.394 176.600 -0.028 0.000 1.023 105 K CA -0.177 56.117 56.287 0.012 0.000 1.094 105 K CB 0.115 32.619 32.500 0.007 0.000 0.841 105 K HN 0.369 nan 8.250 nan 0.000 0.523 106 I N 2.458 123.004 120.570 -0.040 0.000 2.496 106 I HA 0.021 4.179 4.170 -0.019 0.000 0.285 106 I C 0.718 176.814 176.117 -0.036 0.000 1.080 106 I CA -0.524 60.720 61.300 -0.093 0.000 1.404 106 I CB 0.093 38.020 38.000 -0.122 0.000 1.403 106 I HN 0.059 nan 8.210 nan 0.000 0.539 107 L N 6.303 127.500 121.223 -0.043 0.000 2.615 107 L HA -0.129 4.200 4.340 -0.019 0.000 0.284 107 L C 1.145 178.013 176.870 -0.002 0.000 1.237 107 L CA 0.141 54.970 54.840 -0.019 0.000 0.905 107 L CB 0.046 42.090 42.059 -0.025 0.000 1.149 107 L HN 0.647 nan 8.230 nan 0.000 0.499 108 D N 0.356 120.761 120.400 0.009 0.000 2.325 108 D HA -0.019 4.609 4.640 -0.019 0.000 0.225 108 D C 0.125 176.437 176.300 0.021 0.000 1.096 108 D CA -0.262 53.750 54.000 0.020 0.000 0.844 108 D CB -0.114 40.700 40.800 0.023 0.000 0.925 108 D HN 0.337 nan 8.370 nan 0.000 0.513 109 D N 0.459 120.868 120.400 0.015 0.000 2.443 109 D HA 0.057 4.685 4.640 -0.019 0.000 0.239 109 D C -0.071 176.244 176.300 0.025 0.000 1.136 109 D CA 0.047 54.057 54.000 0.017 0.000 0.879 109 D CB 2.304 43.111 40.800 0.011 0.000 1.195 109 D HN -0.077 nan 8.370 nan 0.000 0.443 110 V N 3.787 123.719 119.914 0.030 0.000 2.350 110 V HA 0.151 4.260 4.120 -0.019 0.000 0.276 110 V C 0.636 176.756 176.094 0.044 0.000 1.028 110 V CA -0.687 61.637 62.300 0.039 0.000 0.860 110 V CB 1.062 32.909 31.823 0.040 0.000 0.990 110 V HN 0.322 nan 8.190 nan 0.000 0.453 111 L N 3.702 124.955 121.223 0.050 0.000 2.490 111 L HA 0.168 4.496 4.340 -0.019 0.000 0.274 111 L C 0.801 177.720 176.870 0.082 0.000 1.201 111 L CA -0.074 54.801 54.840 0.059 0.000 0.869 111 L CB 0.238 42.336 42.059 0.065 0.000 1.123 111 L HN 0.601 nan 8.230 nan 0.000 0.484 112 D N 5.739 126.200 120.400 0.102 0.000 2.412 112 D HA 0.002 4.631 4.640 -0.019 0.000 0.257 112 D C -1.465 174.938 176.300 0.171 0.000 1.217 112 D CA -1.550 52.538 54.000 0.146 0.000 0.897 112 D CB 1.135 42.056 40.800 0.201 0.000 1.132 112 D HN 0.256 nan 8.370 nan 0.000 0.493 113 P HA -0.031 nan 4.420 nan 0.000 0.237 113 P C 0.782 178.106 177.300 0.040 0.000 1.178 113 P CA 0.319 63.466 63.100 0.079 0.000 0.766 113 P CB 0.183 31.914 31.700 0.053 0.000 0.876 114 A N -1.452 121.387 122.820 0.032 0.000 2.119 114 A HA -0.100 4.208 4.320 -0.019 0.000 0.217 114 A C 1.506 178.845 177.584 -0.408 0.000 1.153 114 A CA 1.027 52.965 52.037 -0.165 0.000 0.692 114 A CB -1.029 17.870 19.000 -0.169 0.000 0.799 114 A HN 0.174 nan 8.150 nan 0.000 0.458 115 Y N -2.245 118.080 120.300 0.042 0.000 2.638 115 Y HA 0.271 4.810 4.550 -0.018 0.000 0.275 115 Y C 0.575 176.515 175.900 0.067 0.000 1.122 115 Y CA -0.195 57.936 58.100 0.052 0.000 1.266 115 Y CB 0.626 39.112 38.460 0.044 0.000 1.317 115 Y HN -0.069 nan 8.280 nan 0.000 0.501 116 V N 2.468 122.501 119.914 0.198 0.000 2.348 116 V HA 0.078 4.186 4.120 -0.019 0.000 0.270 116 V C 0.915 177.076 176.094 0.110 0.000 1.037 116 V CA -0.137 62.255 62.300 0.154 0.000 0.872 116 V CB 0.750 32.655 31.823 0.137 0.000 1.002 116 V HN 0.337 nan 8.190 nan 0.000 0.464 117 I N 3.319 123.958 120.570 0.116 0.000 2.233 117 I HA -0.041 4.118 4.170 -0.019 0.000 0.243 117 I C 1.010 177.171 176.117 0.072 0.000 1.093 117 I CA 1.188 62.540 61.300 0.086 0.000 1.380 117 I CB 0.188 38.252 38.000 0.107 0.000 1.067 117 I HN 0.768 nan 8.210 nan 0.000 0.413 118 S N -1.412 114.343 115.700 0.091 0.000 2.547 118 S HA 0.551 5.010 4.470 -0.019 0.000 0.270 118 S C -0.773 173.877 174.600 0.082 0.000 1.150 118 S CA -0.813 57.423 58.200 0.060 0.000 0.850 118 S CB 2.170 65.369 63.200 -0.002 0.000 1.118 118 S HN -0.047 nan 8.310 nan 0.000 0.461 119 S N 0.772 116.513 115.700 0.068 0.000 2.526 119 S HA 0.827 5.285 4.470 -0.019 0.000 0.293 119 S C -0.757 173.877 174.600 0.056 0.000 1.092 119 S CA -0.837 57.407 58.200 0.073 0.000 0.980 119 S CB 1.623 64.865 63.200 0.070 0.000 1.048 119 S HN 0.833 nan 8.310 nan 0.000 0.483 120 R N 1.571 122.099 120.500 0.048 0.000 2.668 120 R HA 0.731 5.060 4.340 -0.019 0.000 0.272 120 R C -2.276 174.009 176.300 -0.024 0.000 1.019 120 R CA -0.504 55.608 56.100 0.020 0.000 0.894 120 R CB 1.340 31.656 30.300 0.027 0.000 1.228 120 R HN 0.472 nan 8.270 nan 0.000 0.460 121 V N 4.282 124.139 119.914 -0.095 0.000 2.525 121 V HA 0.542 4.650 4.120 -0.019 0.000 0.299 121 V C -0.574 175.340 176.094 -0.299 0.000 1.034 121 V CA -0.812 61.325 62.300 -0.271 0.000 0.863 121 V CB 1.601 33.100 31.823 -0.541 0.000 0.999 121 V HN 0.682 nan 8.190 nan 0.000 0.423 122 R N 2.475 122.867 120.500 -0.180 0.000 2.637 122 R HA 0.819 5.148 4.340 -0.019 0.000 0.291 122 R C -0.917 175.404 176.300 0.035 0.000 0.963 122 R CA -0.092 55.988 56.100 -0.032 0.000 0.901 122 R CB 2.325 32.632 30.300 0.011 0.000 1.160 122 R HN 0.776 nan 8.270 nan 0.000 0.457 123 T N 0.648 115.299 114.554 0.162 0.000 2.778 123 T HA 0.686 5.024 4.350 -0.019 0.000 0.293 123 T C -1.025 173.675 174.700 0.000 0.000 1.144 123 T CA -0.433 61.730 62.100 0.105 0.000 1.010 123 T CB 1.572 70.560 68.868 0.200 0.000 1.325 123 T HN 0.710 nan 8.240 nan 0.000 0.515 124 G N 1.241 109.995 108.800 -0.077 0.000 2.453 124 G HA2 0.748 4.696 3.960 -0.019 0.000 0.323 124 G HA3 0.748 4.696 3.960 -0.019 0.000 0.323 124 G C -1.465 173.263 174.900 -0.287 0.000 1.198 124 G CA -0.590 44.433 45.100 -0.128 0.000 0.959 124 G HN 0.588 nan 8.290 nan 0.000 0.482 125 R N 0.717 121.026 120.500 -0.318 0.000 2.651 125 R HA 0.399 4.727 4.340 -0.019 0.000 0.278 125 R C -1.206 174.973 176.300 -0.202 0.000 1.010 125 R CA -0.874 54.944 56.100 -0.470 0.000 0.896 125 R CB 2.263 31.905 30.300 -1.097 0.000 1.211 125 R HN 0.596 nan 8.270 nan 0.000 0.456 126 N N 1.835 120.476 118.700 -0.098 0.000 2.335 126 N HA 0.440 5.168 4.740 -0.019 0.000 0.304 126 N C -0.384 175.322 175.510 0.327 0.000 1.135 126 N CA -0.687 52.377 53.050 0.024 0.000 0.817 126 N CB 1.862 40.190 38.487 -0.265 0.000 1.294 126 N HN 0.315 nan 8.380 nan 0.000 0.497 127 I N 1.337 122.270 120.570 0.606 0.000 2.325 127 I HA 0.210 4.369 4.170 -0.019 0.000 0.291 127 I C 1.139 177.415 176.117 0.266 0.000 1.019 127 I CA -0.476 61.045 61.300 0.367 0.000 1.302 127 I CB 0.404 38.521 38.000 0.196 0.000 1.401 127 I HN 0.361 nan 8.210 nan 0.000 0.485 128 R N 4.687 125.301 120.500 0.190 0.000 2.570 128 R HA 0.417 4.745 4.340 -0.019 0.000 0.277 128 R C 0.391 176.748 176.300 0.094 0.000 1.039 128 R CA 0.882 57.060 56.100 0.129 0.000 1.065 128 R CB 0.289 30.648 30.300 0.099 0.000 0.964 128 R HN 0.949 nan 8.270 nan 0.000 0.428 132 L N 0.971 122.239 121.223 0.073 0.000 2.454 132 L HA 0.378 4.706 4.340 -0.019 0.000 0.256 132 L C 2.119 179.015 176.870 0.043 0.000 1.136 132 L CA 0.107 54.942 54.840 -0.008 0.000 0.804 132 L CB 1.241 43.226 42.059 -0.123 0.000 1.181 132 L HN 1.095 nan 8.230 nan 0.000 0.469 133 S N -0.616 115.098 115.700 0.024 0.000 2.402 133 S HA -0.089 4.370 4.470 -0.019 0.000 0.233 133 S C -0.962 173.672 174.600 0.055 0.000 1.030 133 S CA 0.989 59.227 58.200 0.064 0.000 1.003 133 S CB -1.419 61.805 63.200 0.040 0.000 0.813 133 S HN 0.595 nan 8.310 nan 0.000 0.477 134 P HA 0.025 nan 4.420 nan 0.000 0.230 134 P C 0.823 178.259 177.300 0.227 0.000 1.158 134 P CA 1.245 64.401 63.100 0.092 0.000 0.769 134 P CB -0.022 31.731 31.700 0.089 0.000 0.807 135 H N -2.494 116.587 119.070 0.018 0.000 3.583 135 H HA 0.201 4.746 4.556 -0.019 0.000 0.251 135 H C 0.240 175.604 175.328 0.061 0.000 1.060 135 H CA -0.139 55.943 56.048 0.056 0.000 1.159 135 H CB -0.037 29.665 29.762 -0.099 0.000 1.496 135 H HN -0.259 nan 8.280 nan 0.000 0.540 136 V N 2.606 122.544 119.914 0.040 0.000 2.788 136 V HA 0.080 4.188 4.120 -0.019 0.000 0.307 136 V C 0.771 176.847 176.094 -0.029 0.000 1.069 136 V CA 0.395 62.696 62.300 0.000 0.000 1.173 136 V CB -0.211 31.667 31.823 0.091 0.000 0.925 136 V HN 0.662 nan 8.190 nan 0.000 0.492 137 C N 6.336 125.604 119.300 -0.055 0.000 2.328 137 C HA 0.575 5.024 4.460 -0.019 0.000 0.378 137 C C 1.708 176.698 174.990 -0.001 0.000 1.249 137 C CA -0.765 58.234 59.018 -0.032 0.000 2.204 137 C CB 0.952 28.659 27.740 -0.056 0.000 2.218 137 C HN 0.986 nan 8.230 nan 0.000 0.564 138 R N 0.847 121.353 120.500 0.010 0.000 2.096 138 R HA -0.099 4.230 4.340 -0.019 0.000 0.235 138 R C 2.515 178.820 176.300 0.008 0.000 1.127 138 R CA 2.013 58.124 56.100 0.019 0.000 0.968 138 R CB -0.348 29.965 30.300 0.023 0.000 0.861 138 R HN 0.968 nan 8.270 nan 0.000 0.440 139 S N 0.756 116.456 115.700 -0.001 0.000 2.368 139 S HA -0.140 4.319 4.470 -0.019 0.000 0.224 139 S C 1.772 176.363 174.600 -0.015 0.000 1.029 139 S CA 0.909 59.106 58.200 -0.006 0.000 0.988 139 S CB -0.204 62.992 63.200 -0.007 0.000 0.838 139 S HN 0.327 nan 8.310 nan 0.000 0.462 140 E N 1.222 121.408 120.200 -0.022 0.000 2.058 140 E HA -0.165 4.173 4.350 -0.019 0.000 0.194 140 E C 2.418 178.985 176.600 -0.055 0.000 0.997 140 E CA 1.151 57.527 56.400 -0.040 0.000 0.801 140 E CB -0.198 29.480 29.700 -0.036 0.000 0.746 140 E HN 0.519 nan 8.360 nan 0.000 0.450 141 R N 0.843 121.327 120.500 -0.026 0.000 2.081 141 R HA -0.103 4.225 4.340 -0.019 0.000 0.235 141 R C 2.283 178.578 176.300 -0.009 0.000 1.131 141 R CA 1.257 57.349 56.100 -0.013 0.000 0.960 141 R CB 0.059 30.383 30.300 0.039 0.000 0.856 141 R HN 0.021 nan 8.270 nan 0.000 0.436 142 R N -0.394 120.106 120.500 0.001 0.000 2.115 142 R HA -0.032 4.297 4.340 -0.019 0.000 0.230 142 R C 2.259 178.551 176.300 -0.014 0.000 1.111 142 R CA 1.184 57.288 56.100 0.007 0.000 0.976 142 R CB -0.206 30.100 30.300 0.011 0.000 0.870 142 R HN 0.226 nan 8.270 nan 0.000 0.445 143 A N 1.093 123.894 122.820 -0.030 0.000 1.902 143 A HA -0.138 4.170 4.320 -0.019 0.000 0.217 143 A C 2.104 179.650 177.584 -0.062 0.000 1.181 143 A CA 1.188 53.200 52.037 -0.042 0.000 0.623 143 A CB -0.401 18.573 19.000 -0.043 0.000 0.818 143 A HN 0.172 nan 8.150 nan 0.000 0.443 144 I N -0.665 119.851 120.570 -0.091 0.000 2.226 144 I HA -0.252 3.907 4.170 -0.019 0.000 0.245 144 I C 2.551 178.620 176.117 -0.080 0.000 1.100 144 I CA 1.725 62.951 61.300 -0.123 0.000 1.374 144 I CB -0.251 37.606 38.000 -0.238 0.000 1.057 144 I HN 0.520 nan 8.210 nan 0.000 0.413 145 E N 1.382 121.553 120.200 -0.050 0.000 2.058 145 E HA -0.249 4.090 4.350 -0.019 0.000 0.194 145 E C 1.472 178.000 176.600 -0.122 0.000 0.997 145 E CA 1.017 57.388 56.400 -0.048 0.000 0.801 145 E CB 0.073 29.792 29.700 0.032 0.000 0.746 145 E HN 0.260 nan 8.360 nan 0.000 0.450 149 S N 0.732 116.207 115.700 -0.374 0.000 2.382 149 S HA -0.218 4.240 4.470 -0.019 0.000 0.228 149 S C 1.497 175.893 174.600 -0.340 0.000 1.027 149 S CA 2.127 60.026 58.200 -0.502 0.000 0.991 149 S CB -0.309 62.396 63.200 -0.824 0.000 0.823 149 S HN 0.714 nan 8.310 nan 0.000 0.469 150 E N 1.701 121.747 120.200 -0.256 0.000 2.077 150 E HA -0.039 4.299 4.350 -0.019 0.000 0.193 150 E C 2.464 178.763 176.600 -0.501 0.000 0.989 150 E CA 1.033 57.298 56.400 -0.225 0.000 0.800 150 E CB -0.433 29.228 29.700 -0.064 0.000 0.746 150 E HN 0.730 nan 8.360 nan 0.000 0.452 151 A N 1.059 123.539 122.820 -0.567 0.000 1.898 151 A HA -0.145 4.163 4.320 -0.019 0.000 0.216 151 A C 2.173 179.394 177.584 -0.606 0.000 1.181 151 A CA 1.002 52.543 52.037 -0.827 0.000 0.620 151 A CB -0.569 18.226 19.000 -0.342 0.000 0.819 151 A HN 0.125 nan 8.150 nan 0.000 0.442 152 L N -0.256 120.620 121.223 -0.579 0.000 2.093 152 L HA -0.166 4.162 4.340 -0.019 0.000 0.208 152 L C 1.932 178.537 176.870 -0.442 0.000 1.085 152 L CA 1.044 55.386 54.840 -0.830 0.000 0.755 152 L CB -0.522 40.668 42.059 -1.449 0.000 0.904 152 L HN 0.323 nan 8.230 nan 0.000 0.435 153 N N -0.599 117.959 118.700 -0.237 0.000 2.459 153 N HA -0.121 4.607 4.740 -0.019 0.000 0.181 153 N C 1.992 177.474 175.510 -0.046 0.000 1.046 153 N CA 1.272 54.325 53.050 0.004 0.000 0.904 153 N CB -0.113 38.367 38.487 -0.013 0.000 0.964 153 N HN 0.327 nan 8.380 nan 0.000 0.444 154 S N -0.197 115.391 115.700 -0.187 0.000 2.522 154 S HA 0.081 4.539 4.470 -0.019 0.000 0.227 154 S C 0.769 175.339 174.600 -0.051 0.000 0.986 154 S CA -0.211 57.916 58.200 -0.122 0.000 0.929 154 S CB -0.234 62.837 63.200 -0.216 0.000 0.769 154 S HN 0.122 nan 8.310 nan 0.000 0.529 155 L N 1.897 123.092 121.223 -0.047 0.000 2.439 155 L HA 0.601 4.930 4.340 -0.019 0.000 0.269 155 L C 0.610 177.530 176.870 0.082 0.000 1.179 155 L CA -0.198 54.651 54.840 0.015 0.000 0.828 155 L CB 0.662 42.743 42.059 0.037 0.000 1.106 155 L HN 0.368 nan 8.230 nan 0.000 0.467 156 A N 2.118 124.972 122.820 0.057 0.000 2.486 156 A HA 0.913 5.221 4.320 -0.019 0.000 0.277 156 A C 0.188 177.802 177.584 0.050 0.000 1.282 156 A CA 0.053 52.124 52.037 0.056 0.000 0.784 156 A CB 0.805 19.825 19.000 0.032 0.000 1.350 156 A HN 1.157 nan 8.150 nan 0.000 0.454 157 A N -0.340 122.504 122.820 0.040 0.000 5.483 157 A HA -0.287 4.021 4.320 -0.019 0.000 0.309 157 A C 0.943 178.555 177.584 0.047 0.000 1.898 157 A CA 1.966 54.023 52.037 0.034 0.000 0.716 157 A CB -2.042 16.970 19.000 0.019 0.000 1.309 157 A HN 0.975 nan 8.150 nan 0.000 0.380 158 D N -0.097 120.326 120.400 0.039 0.000 2.348 158 D HA 0.140 4.768 4.640 -0.019 0.000 0.216 158 D C 1.491 177.841 176.300 0.084 0.000 0.970 158 D CA 1.087 55.118 54.000 0.052 0.000 0.889 158 D CB -0.203 40.621 40.800 0.039 0.000 0.912 158 D HN 0.444 nan 8.370 nan 0.000 0.524 159 L N -0.088 121.188 121.223 0.089 0.000 2.591 159 L HA 0.066 4.395 4.340 -0.019 0.000 0.228 159 L C 0.839 177.901 176.870 0.320 0.000 1.133 159 L CA -0.277 54.678 54.840 0.191 0.000 0.880 159 L CB -0.051 42.052 42.059 0.073 0.000 1.033 159 L HN -0.199 nan 8.230 nan 0.000 0.450 160 K N 1.663 122.181 120.400 0.196 0.000 2.484 160 K HA 0.299 4.607 4.320 -0.019 0.000 0.280 160 K C 0.203 176.900 176.600 0.162 0.000 1.013 160 K CA 0.517 56.920 56.287 0.193 0.000 1.029 160 K CB 0.581 33.139 32.500 0.098 0.000 0.902 160 K HN 0.120 nan 8.250 nan 0.000 0.481 161 G N 2.057 110.979 108.800 0.203 0.000 2.976 161 G HA2 0.548 4.496 3.960 -0.019 0.000 0.276 161 G HA3 0.548 4.496 3.960 -0.019 0.000 0.276 161 G C -1.502 173.257 174.900 -0.235 0.000 1.207 161 G CA -0.487 44.456 45.100 -0.261 0.000 0.803 161 G HN 0.528 nan 8.290 nan 0.000 0.572 162 K N -1.190 118.831 120.400 -0.632 0.000 2.527 162 K HA 0.596 4.905 4.320 -0.019 0.000 0.260 162 K C -2.235 174.098 176.600 -0.445 0.000 0.937 162 K CA -0.974 55.051 56.287 -0.438 0.000 0.826 162 K CB 1.589 33.718 32.500 -0.618 0.000 1.359 162 K HN 0.471 nan 8.250 nan 0.000 0.434 163 Y N 2.891 123.046 120.300 -0.240 0.000 2.323 163 Y HA 0.502 5.042 4.550 -0.016 0.000 0.331 163 Y C -1.352 174.364 175.900 -0.307 0.000 1.092 163 Y CA -0.578 57.496 58.100 -0.044 0.000 1.150 163 Y CB 0.844 39.393 38.460 0.148 0.000 1.200 163 Y HN 0.565 nan 8.280 nan 0.000 0.472 164 Y N 3.900 123.852 120.300 -0.581 0.000 2.447 164 Y HA 0.283 4.824 4.550 -0.014 0.000 0.325 164 Y C 0.305 175.720 175.900 -0.809 0.000 0.976 164 Y CA -0.677 57.127 58.100 -0.493 0.000 1.280 164 Y CB 1.424 39.752 38.460 -0.220 0.000 1.104 164 Y HN 0.625 nan 8.280 nan 0.000 0.486 165 S N 4.043 119.376 115.700 -0.612 0.000 2.562 165 S HA 0.357 4.816 4.470 -0.019 0.000 0.281 165 S C 0.141 174.648 174.600 -0.155 0.000 1.333 165 S CA -0.516 57.475 58.200 -0.349 0.000 1.052 165 S CB 0.276 63.417 63.200 -0.098 0.000 0.884 165 S HN 0.618 nan 8.310 nan 0.000 0.506 171 E N 0.099 120.287 120.200 -0.020 0.000 2.216 171 E HA 0.001 4.340 4.350 -0.019 0.000 0.192 171 E C 0.878 177.456 176.600 -0.036 0.000 0.988 171 E CA 0.687 57.071 56.400 -0.028 0.000 0.834 171 E CB 0.096 29.782 29.700 -0.023 0.000 0.772 171 E HN 0.354 nan 8.360 nan 0.000 0.479 172 K N 0.506 120.888 120.400 -0.030 0.000 2.487 172 K HA 0.093 4.402 4.320 -0.019 0.000 0.192 172 K C 1.344 177.915 176.600 -0.047 0.000 1.027 172 K CA 0.381 56.647 56.287 -0.036 0.000 1.054 172 K CB 0.279 32.766 32.500 -0.022 0.000 0.824 172 K HN 0.029 nan 8.250 nan 0.000 0.510 173 T N 0.635 115.158 114.554 -0.052 0.000 3.053 173 T HA -0.044 4.295 4.350 -0.019 0.000 0.236 173 T C 1.871 176.492 174.700 -0.130 0.000 0.996 173 T CA 0.223 62.273 62.100 -0.083 0.000 1.185 173 T CB 0.099 68.943 68.868 -0.039 0.000 0.892 173 T HN 0.176 nan 8.240 nan 0.000 0.432 174 Q N 0.674 120.415 119.800 -0.099 0.000 2.096 174 Q HA -0.233 4.096 4.340 -0.019 0.000 0.204 174 Q C 2.411 178.345 176.000 -0.111 0.000 0.982 174 Q CA 1.665 57.405 55.803 -0.105 0.000 0.850 174 Q CB -0.062 28.631 28.738 -0.076 0.000 0.901 174 Q HN 0.330 nan 8.270 nan 0.000 0.422 175 Q N 0.791 120.533 119.800 -0.097 0.000 2.030 175 Q HA -0.261 4.067 4.340 -0.019 0.000 0.204 175 Q C 1.858 177.774 176.000 -0.139 0.000 0.986 175 Q CA 2.383 58.124 55.803 -0.102 0.000 0.843 175 Q CB -0.441 28.248 28.738 -0.081 0.000 0.904 175 Q HN 0.460 nan 8.270 nan 0.000 0.420 176 Q N -0.679 119.035 119.800 -0.144 0.000 2.112 176 Q HA -0.174 4.155 4.340 -0.019 0.000 0.206 176 Q C 2.005 177.859 176.000 -0.242 0.000 0.987 176 Q CA 1.797 57.493 55.803 -0.177 0.000 0.858 176 Q CB -0.134 28.517 28.738 -0.145 0.000 0.905 176 Q HN 0.548 nan 8.270 nan 0.000 0.420 177 L N -0.057 121.033 121.223 -0.221 0.000 2.131 177 L HA -0.110 4.218 4.340 -0.019 0.000 0.206 177 L C 2.262 179.022 176.870 -0.184 0.000 1.087 177 L CA 0.515 55.236 54.840 -0.198 0.000 0.767 177 L CB -0.295 41.684 42.059 -0.134 0.000 0.917 177 L HN 0.276 nan 8.230 nan 0.000 0.441 178 I N -0.788 119.683 120.570 -0.165 0.000 2.252 178 I HA -0.242 3.917 4.170 -0.019 0.000 0.245 178 I C 2.074 177.959 176.117 -0.387 0.000 1.102 178 I CA 0.951 62.158 61.300 -0.154 0.000 1.385 178 I CB -0.598 37.344 38.000 -0.096 0.000 1.064 178 I HN 0.175 nan 8.210 nan 0.000 0.414 179 D N 1.653 121.827 120.400 -0.376 0.000 2.126 179 D HA -0.214 4.415 4.640 -0.019 0.000 0.190 179 D C 1.679 177.578 176.300 -0.668 0.000 1.001 179 D CA 1.725 55.445 54.000 -0.467 0.000 0.841 179 D CB -0.361 40.255 40.800 -0.308 0.000 0.949 179 D HN 0.437 nan 8.370 nan 0.000 0.446 180 D N -0.396 119.598 120.400 -0.676 0.000 2.363 180 D HA -0.094 4.534 4.640 -0.019 0.000 0.220 180 D C 0.103 176.029 176.300 -0.624 0.000 0.994 180 D CA 0.429 53.886 54.000 -0.906 0.000 0.890 180 D CB 0.035 39.722 40.800 -1.854 0.000 0.906 180 D HN 0.424 nan 8.370 nan 0.000 0.530 181 H N -1.020 117.901 119.070 -0.249 0.000 2.880 181 H HA -0.160 4.384 4.556 -0.020 0.000 0.304 181 H C 0.382 175.890 175.328 0.299 0.000 1.259 181 H CA 0.223 56.276 56.048 0.009 0.000 1.153 181 H CB -1.996 27.787 29.762 0.035 0.000 1.395 181 H HN 0.219 nan 8.280 nan 0.000 0.420 182 F N -0.383 119.653 119.950 0.143 0.000 2.656 182 F HA 0.129 4.648 4.527 -0.013 0.000 0.291 182 F C 1.429 177.532 175.800 0.505 0.000 1.122 182 F CA -0.274 57.878 58.000 0.254 0.000 1.427 182 F CB 0.217 39.255 39.000 0.064 0.000 1.125 182 F HN 0.046 nan 8.300 nan 0.000 0.583 183 L N 2.599 124.058 121.223 0.393 0.000 2.500 183 L HA 0.032 4.360 4.340 -0.019 0.000 0.272 183 L C 0.088 176.917 176.870 -0.068 0.000 1.149 183 L CA -0.458 54.442 54.840 0.100 0.000 0.897 183 L CB -1.174 40.869 42.059 -0.027 0.000 1.178 183 L HN -0.014 nan 8.230 nan 0.000 0.473 184 F N 1.086 120.786 119.950 -0.416 0.000 2.518 184 F HA 0.280 4.798 4.527 -0.014 0.000 0.359 184 F C 0.660 176.226 175.800 -0.389 0.000 1.118 184 F CA -1.257 56.286 58.000 -0.763 0.000 1.287 184 F CB -0.238 37.979 39.000 -1.305 0.000 1.132 184 F HN 0.407 nan 8.300 nan 0.000 0.587 185 D N 2.664 122.962 120.400 -0.170 0.000 2.533 185 D HA 0.026 4.654 4.640 -0.019 0.000 0.236 185 D C 0.270 176.410 176.300 -0.267 0.000 1.137 185 D CA 0.160 54.041 54.000 -0.198 0.000 0.867 185 D CB 0.520 41.207 40.800 -0.188 0.000 1.170 185 D HN 0.590 nan 8.370 nan 0.000 0.474 186 R N 2.887 123.179 120.500 -0.346 0.000 2.594 186 R HA 0.334 4.662 4.340 -0.019 0.000 0.272 186 R C -2.224 173.681 176.300 -0.658 0.000 1.074 186 R CA -1.468 54.233 56.100 -0.666 0.000 1.105 186 R CB -0.277 29.663 30.300 -0.600 0.000 1.008 186 R HN 0.180 nan 8.270 nan 0.000 0.472 187 P HA 0.014 nan 4.420 nan 0.000 0.244 187 P C 0.557 177.682 177.300 -0.292 0.000 1.769 187 P CA -0.192 62.510 63.100 -0.663 0.000 1.102 187 P CB 0.389 31.760 31.700 -0.548 0.000 1.937 188 V N -0.038 119.747 119.914 -0.215 0.000 3.661 188 V HA 0.100 4.209 4.120 -0.019 0.000 0.271 188 V C 0.968 177.067 176.094 0.008 0.000 1.315 188 V CA 0.321 62.572 62.300 -0.082 0.000 1.072 188 V CB -0.638 31.134 31.823 -0.085 0.000 0.830 188 V HN 0.374 nan 8.190 nan 0.000 0.443 189 S N 0.902 116.623 115.700 0.036 0.000 2.584 189 S HA 0.250 4.708 4.470 -0.019 0.000 0.270 189 S C 1.035 175.770 174.600 0.225 0.000 1.346 189 S CA -0.049 58.233 58.200 0.137 0.000 1.018 189 S CB 0.796 64.103 63.200 0.178 0.000 0.899 189 S HN 0.498 nan 8.310 nan 0.000 0.542 190 R N -0.076 120.576 120.500 0.253 0.000 2.148 190 R HA -0.087 4.241 4.340 -0.019 0.000 0.227 190 R C 2.282 178.804 176.300 0.369 0.000 1.103 190 R CA 1.401 57.647 56.100 0.243 0.000 0.983 190 R CB -0.573 29.852 30.300 0.209 0.000 0.874 190 R HN 0.866 nan 8.270 nan 0.000 0.451 191 H N -0.152 119.150 119.070 0.387 0.000 2.321 191 H HA -0.137 4.407 4.556 -0.020 0.000 0.300 191 H C 1.524 176.961 175.328 0.180 0.000 1.087 191 H CA 1.665 57.911 56.048 0.331 0.000 1.319 191 H CB 0.051 29.882 29.762 0.116 0.000 1.379 191 H HN 0.113 nan 8.280 nan 0.000 0.501 192 F N 0.949 120.898 119.950 -0.002 0.000 2.206 192 F HA -0.148 4.370 4.527 -0.016 0.000 0.298 192 F C 3.048 178.830 175.800 -0.029 0.000 1.090 192 F CA 1.806 59.756 58.000 -0.082 0.000 1.323 192 F CB -0.489 38.492 39.000 -0.032 0.000 1.028 192 F HN 0.309 nan 8.300 nan 0.000 0.492 193 T N -4.085 110.585 114.554 0.193 0.000 2.896 193 T HA -0.092 4.247 4.350 -0.019 0.000 0.263 193 T C 2.157 176.902 174.700 0.076 0.000 1.050 193 T CA 1.327 63.498 62.100 0.120 0.000 1.140 193 T CB -0.691 68.235 68.868 0.097 0.000 0.877 193 T HN 0.065 nan 8.240 nan 0.000 0.457 194 S N 1.422 117.165 115.700 0.073 0.000 2.399 194 S HA 0.099 4.558 4.470 -0.019 0.000 0.231 194 S C 2.109 176.727 174.600 0.029 0.000 1.022 194 S CA 0.981 59.209 58.200 0.048 0.000 0.983 194 S CB -0.752 62.483 63.200 0.058 0.000 0.803 194 S HN 0.783 nan 8.310 nan 0.000 0.480 195 G N 0.508 109.296 108.800 -0.019 0.000 3.088 195 G HA2 0.463 4.412 3.960 -0.019 0.000 0.212 195 G HA3 0.463 4.412 3.960 -0.019 0.000 0.212 195 G C 0.673 175.579 174.900 0.009 0.000 1.173 195 G CA 0.181 45.253 45.100 -0.047 0.000 0.779 195 G HN 0.783 nan 8.290 nan 0.000 0.540 199 R N 1.596 122.210 120.500 0.191 0.000 2.640 199 R HA 0.285 4.613 4.340 -0.019 0.000 0.270 199 R C -0.090 176.321 176.300 0.185 0.000 1.024 199 R CA 0.992 57.188 56.100 0.161 0.000 1.085 199 R CB -0.007 30.371 30.300 0.129 0.000 0.963 199 R HN 0.397 nan 8.270 nan 0.000 0.426 200 D N -0.055 120.441 120.400 0.161 0.000 2.911 200 D HA -0.262 4.367 4.640 -0.019 0.000 0.199 200 D C -0.091 176.301 176.300 0.153 0.000 1.041 200 D CA 1.000 55.079 54.000 0.132 0.000 1.013 200 D CB -1.355 39.503 40.800 0.097 0.000 1.093 200 D HN 0.396 nan 8.370 nan 0.000 0.431 201 F N 2.973 122.972 119.950 0.082 0.000 2.602 201 F HA 0.183 4.697 4.527 -0.022 0.000 0.367 201 F C -0.926 174.907 175.800 0.055 0.000 1.126 201 F CA -0.572 57.478 58.000 0.083 0.000 1.321 201 F CB 0.759 39.808 39.000 0.082 0.000 1.094 201 F HN -0.216 nan 8.300 nan 0.000 0.594 202 P HA -0.011 nan 4.420 nan 0.000 0.261 202 P C -0.476 176.553 177.300 -0.451 0.000 1.352 202 P CA 0.029 62.394 63.100 -1.225 0.000 0.891 202 P CB -0.136 30.922 31.700 -1.069 0.000 1.383 203 D N 1.289 121.577 120.400 -0.187 0.000 2.520 203 D HA 0.074 4.703 4.640 -0.019 0.000 0.243 203 D C 1.338 177.638 176.300 -0.000 0.000 1.160 203 D CA 1.924 55.889 54.000 -0.059 0.000 0.877 203 D CB 0.212 41.008 40.800 -0.005 0.000 1.150 203 D HN 0.296 nan 8.370 nan 0.000 0.494 204 G N 3.509 112.329 108.800 0.035 0.000 2.176 204 G HA2 -0.278 3.671 3.960 -0.019 0.000 0.253 204 G HA3 -0.278 3.671 3.960 -0.019 0.000 0.253 204 G C 0.445 175.445 174.900 0.166 0.000 0.979 204 G CA 0.166 45.322 45.100 0.094 0.000 0.641 204 G HN 0.551 nan 8.290 nan 0.000 0.530 205 R N 0.097 120.689 120.500 0.154 0.000 2.720 205 R HA 0.817 5.145 4.340 -0.019 0.000 0.272 205 R C 0.678 177.173 176.300 0.325 0.000 0.991 205 R CA 0.565 56.854 56.100 0.316 0.000 1.010 205 R CB 1.750 32.282 30.300 0.388 0.000 1.141 205 R HN 0.998 nan 8.270 nan 0.000 0.494 206 G N 0.191 109.301 108.800 0.517 0.000 2.430 206 G HA2 0.400 4.349 3.960 -0.019 0.000 0.300 206 G HA3 0.400 4.349 3.960 -0.019 0.000 0.300 206 G C -1.969 173.292 174.900 0.601 0.000 1.330 206 G CA -0.422 44.874 45.100 0.327 0.000 0.813 206 G HN 0.427 nan 8.290 nan 0.000 0.487 207 I N -0.188 120.631 120.570 0.414 0.000 2.569 207 I HA 0.671 4.830 4.170 -0.019 0.000 0.290 207 I C -2.028 174.433 176.117 0.573 0.000 1.088 207 I CA -1.104 60.559 61.300 0.607 0.000 1.047 207 I CB 2.020 40.361 38.000 0.568 0.000 1.237 207 I HN 0.762 nan 8.210 nan 0.000 0.421 208 W N 8.679 130.207 121.300 0.379 0.000 2.573 208 W HA 0.600 5.250 4.660 -0.016 0.000 0.326 208 W C -1.197 175.418 176.519 0.159 0.000 1.049 208 W CA -0.043 57.472 57.345 0.283 0.000 1.220 208 W CB 0.743 30.338 29.460 0.226 0.000 1.373 208 W HN 0.682 nan 8.180 nan 0.000 0.507 209 H N 1.670 120.307 119.070 -0.722 0.000 2.961 209 H HA 0.424 4.968 4.556 -0.020 0.000 0.371 209 H C -0.803 173.712 175.328 -1.355 0.000 1.190 209 H CA -1.297 54.236 56.048 -0.857 0.000 1.138 209 H CB 0.710 30.233 29.762 -0.399 0.000 1.816 209 H HN 0.565 nan 8.280 nan 0.000 0.551 210 N N 0.937 119.162 118.700 -0.791 0.000 2.467 210 N HA 0.004 4.733 4.740 -0.019 0.000 0.262 210 N C -0.405 175.112 175.510 0.012 0.000 1.234 210 N CA -0.479 52.357 53.050 -0.357 0.000 0.952 210 N CB 0.981 39.505 38.487 0.061 0.000 1.158 210 N HN 0.594 nan 8.380 nan 0.000 0.463 211 D N 0.408 120.813 120.400 0.008 0.000 2.178 211 D HA -0.130 4.499 4.640 -0.019 0.000 0.201 211 D C 0.829 177.199 176.300 0.116 0.000 0.980 211 D CA 1.396 55.447 54.000 0.086 0.000 0.842 211 D CB -0.026 40.801 40.800 0.044 0.000 0.948 211 D HN 0.610 nan 8.370 nan 0.000 0.472 212 K N 0.573 121.032 120.400 0.097 0.000 2.487 212 K HA 0.056 4.364 4.320 -0.019 0.000 0.192 212 K C 0.074 176.735 176.600 0.103 0.000 1.027 212 K CA -0.014 56.327 56.287 0.089 0.000 1.054 212 K CB 0.285 32.831 32.500 0.077 0.000 0.824 212 K HN 0.053 nan 8.250 nan 0.000 0.510 213 K N 1.017 121.493 120.400 0.126 0.000 3.096 213 K HA -0.203 4.105 4.320 -0.019 0.000 0.266 213 K C -0.062 176.606 176.600 0.113 0.000 1.043 213 K CA 1.045 57.410 56.287 0.130 0.000 0.758 213 K CB -2.075 30.531 32.500 0.177 0.000 1.260 213 K HN 0.655 nan 8.250 nan 0.000 0.481 214 N N -0.420 118.344 118.700 0.106 0.000 2.118 214 N HA 0.104 4.833 4.740 -0.019 0.000 0.226 214 N C -0.534 175.107 175.510 0.217 0.000 1.305 214 N CA -0.584 52.541 53.050 0.125 0.000 0.890 214 N CB 0.580 39.142 38.487 0.125 0.000 1.118 214 N HN 0.090 nan 8.380 nan 0.000 0.511 215 F N 1.830 121.792 119.950 0.020 0.000 2.573 215 F HA 0.610 5.126 4.527 -0.018 0.000 0.316 215 F C -1.790 174.071 175.800 0.103 0.000 1.148 215 F CA -0.976 57.084 58.000 0.100 0.000 0.940 215 F CB 1.841 40.975 39.000 0.224 0.000 1.214 215 F HN -0.050 nan 8.300 nan 0.000 0.448 216 L N 6.312 127.270 121.223 -0.443 0.000 2.434 216 L HA 0.902 5.230 4.340 -0.019 0.000 0.260 216 L C -1.903 174.681 176.870 -0.475 0.000 0.983 216 L CA -0.659 53.940 54.840 -0.401 0.000 0.820 216 L CB 2.222 43.861 42.059 -0.700 0.000 1.361 216 L HN 0.412 nan 8.230 nan 0.000 0.410 217 V N 2.792 122.593 119.914 -0.189 0.000 2.623 217 V HA 0.461 4.570 4.120 -0.019 0.000 0.304 217 V C -1.266 174.866 176.094 0.064 0.000 1.054 217 V CA -0.465 61.743 62.300 -0.152 0.000 0.882 217 V CB 2.057 33.834 31.823 -0.076 0.000 1.002 217 V HN 0.616 nan 8.190 nan 0.000 0.424 218 W N 4.896 126.276 121.300 0.133 0.000 2.433 218 W HA 0.649 5.297 4.660 -0.021 0.000 0.315 218 W C -0.339 176.248 176.519 0.113 0.000 1.087 218 W CA -1.203 56.269 57.345 0.212 0.000 1.205 218 W CB 1.415 30.897 29.460 0.037 0.000 1.288 218 W HN 0.359 nan 8.180 nan 0.000 0.504 219 I N 4.892 125.730 120.570 0.446 0.000 2.354 219 I HA 0.119 4.277 4.170 -0.019 0.000 0.292 219 I C 0.293 176.554 176.117 0.240 0.000 0.989 219 I CA -0.577 60.901 61.300 0.296 0.000 1.188 219 I CB 0.878 39.069 38.000 0.319 0.000 1.342 219 I HN 0.421 nan 8.210 nan 0.000 0.457 220 N N 3.535 122.334 118.700 0.166 0.000 2.815 220 N HA -0.171 4.557 4.740 -0.019 0.000 0.248 220 N C 0.435 176.027 175.510 0.137 0.000 1.110 220 N CA 0.832 53.989 53.050 0.178 0.000 0.699 220 N CB -0.633 37.970 38.487 0.194 0.000 1.040 220 N HN 0.758 nan 8.380 nan 0.000 0.555 221 E N 0.860 121.037 120.200 -0.039 0.000 3.280 221 E HA 0.050 4.389 4.350 -0.019 0.000 0.487 221 E C 1.211 177.902 176.600 0.151 0.000 0.261 221 E CA 0.031 56.375 56.400 -0.093 0.000 2.810 221 E CB 0.166 29.480 29.700 -0.643 0.000 2.284 221 E HN 0.366 nan 8.360 nan 0.000 0.409 222 E N -0.171 120.124 120.200 0.158 0.000 2.152 222 E HA -0.087 4.251 4.350 -0.019 0.000 0.192 222 E C -0.276 176.309 176.600 -0.025 0.000 0.983 222 E CA 0.760 57.171 56.400 0.019 0.000 0.818 222 E CB 0.247 29.954 29.700 0.012 0.000 0.758 222 E HN 0.198 nan 8.360 nan 0.000 0.467 223 D N -1.721 118.678 120.400 -0.003 0.000 2.350 223 D HA 0.144 4.773 4.640 -0.019 0.000 0.238 223 D C 0.337 176.656 176.300 0.031 0.000 0.989 223 D CA -0.503 53.463 54.000 -0.057 0.000 0.921 223 D CB 1.007 41.763 40.800 -0.072 0.000 1.297 223 D HN 0.192 nan 8.370 nan 0.000 0.490 224 H N -0.327 118.752 119.070 0.015 0.000 2.390 224 H HA -0.078 4.466 4.556 -0.020 0.000 0.298 224 H C 0.759 176.102 175.328 0.024 0.000 1.106 224 H CA 1.075 57.140 56.048 0.029 0.000 1.297 224 H CB 0.357 30.140 29.762 0.035 0.000 1.375 224 H HN 0.319 nan 8.280 nan 0.000 0.509 225 T N -1.633 112.986 114.554 0.109 0.000 2.909 225 T HA 0.477 4.816 4.350 -0.019 0.000 0.299 225 T C -0.709 173.993 174.700 0.003 0.000 1.073 225 T CA -1.221 60.905 62.100 0.044 0.000 0.999 225 T CB 3.164 72.022 68.868 -0.017 0.000 1.098 225 T HN 0.196 nan 8.240 nan 0.000 0.477 226 R N 2.457 122.983 120.500 0.042 0.000 2.409 226 R HA 0.672 5.001 4.340 -0.019 0.000 0.313 226 R C -1.305 174.950 176.300 -0.075 0.000 0.953 226 R CA -0.827 55.297 56.100 0.039 0.000 0.849 226 R CB 0.790 31.220 30.300 0.217 0.000 1.171 226 R HN 0.764 nan 8.270 nan 0.000 0.458 227 I N 6.330 126.839 120.570 -0.102 0.000 2.378 227 I HA 0.394 4.553 4.170 -0.019 0.000 0.291 227 I C -0.394 175.674 176.117 -0.082 0.000 0.992 227 I CA -0.724 60.464 61.300 -0.187 0.000 1.154 227 I CB 1.778 39.673 38.000 -0.176 0.000 1.315 227 I HN 0.526 nan 8.210 nan 0.000 0.448 228 I N 4.997 125.406 120.570 -0.267 0.000 2.533 228 I HA 0.335 4.494 4.170 -0.019 0.000 0.290 228 I C -0.139 175.940 176.117 -0.064 0.000 1.056 228 I CA -0.151 61.055 61.300 -0.158 0.000 1.057 228 I CB 2.223 40.008 38.000 -0.358 0.000 1.240 228 I HN 0.516 nan 8.210 nan 0.000 0.423 234 G N -0.194 108.645 108.800 0.066 0.000 3.651 234 G HA2 0.340 4.289 3.960 -0.019 0.000 0.279 234 G HA3 0.340 4.289 3.960 -0.019 0.000 0.279 234 G C 0.278 175.214 174.900 0.061 0.000 1.024 234 G CA 0.097 45.238 45.100 0.069 0.000 0.813 234 G HN 0.507 nan 8.290 nan 0.000 0.518 238 E N 1.013 121.282 120.200 0.114 0.000 2.118 238 E HA -0.127 4.212 4.350 -0.019 0.000 0.195 238 E C 1.507 178.180 176.600 0.122 0.000 0.992 238 E CA 1.773 58.235 56.400 0.104 0.000 0.804 238 E CB 0.167 29.915 29.700 0.078 0.000 0.741 238 E HN 0.207 nan 8.360 nan 0.000 0.458 239 V N 0.452 120.447 119.914 0.135 0.000 2.343 239 V HA -0.213 3.896 4.120 -0.019 0.000 0.247 239 V C 2.021 178.230 176.094 0.193 0.000 1.051 239 V CA 1.864 64.250 62.300 0.143 0.000 1.036 239 V CB -0.575 31.317 31.823 0.115 0.000 0.654 239 V HN 0.360 nan 8.190 nan 0.000 0.451 240 F N 0.841 120.836 119.950 0.076 0.000 2.186 240 F HA -0.118 4.397 4.527 -0.019 0.000 0.299 240 F C 2.530 178.448 175.800 0.197 0.000 1.090 240 F CA 1.933 60.006 58.000 0.122 0.000 1.307 240 F CB -0.156 38.883 39.000 0.064 0.000 1.019 240 F HN 0.112 nan 8.300 nan 0.000 0.489 241 E N 0.816 121.126 120.200 0.184 0.000 2.051 241 E HA -0.277 4.061 4.350 -0.019 0.000 0.192 241 E C 2.446 179.032 176.600 -0.023 0.000 0.991 241 E CA 1.357 57.801 56.400 0.072 0.000 0.799 241 E CB -0.369 29.389 29.700 0.096 0.000 0.748 241 E HN 0.441 nan 8.360 nan 0.000 0.449 242 R N -0.675 119.831 120.500 0.009 0.000 2.075 242 R HA -0.143 4.186 4.340 -0.019 0.000 0.232 242 R C 2.485 178.709 176.300 -0.127 0.000 1.126 242 R CA 1.343 57.401 56.100 -0.070 0.000 0.963 242 R CB -0.587 29.710 30.300 -0.004 0.000 0.858 242 R HN 0.167 nan 8.270 nan 0.000 0.435 243 F N 1.684 121.546 119.950 -0.147 0.000 2.043 243 F HA -0.307 4.208 4.527 -0.020 0.000 0.297 243 F C 2.407 178.070 175.800 -0.229 0.000 1.121 243 F CA 2.602 60.544 58.000 -0.097 0.000 1.199 243 F CB -0.953 37.952 39.000 -0.158 0.000 0.968 243 F HN 0.185 nan 8.300 nan 0.000 0.478 244 T N -1.272 113.060 114.554 -0.369 0.000 2.788 244 T HA -0.187 4.151 4.350 -0.019 0.000 0.268 244 T C 2.180 176.700 174.700 -0.301 0.000 1.044 244 T CA 1.453 63.294 62.100 -0.431 0.000 1.139 244 T CB -0.637 68.025 68.868 -0.343 0.000 0.867 244 T HN 0.369 nan 8.240 nan 0.000 0.454 245 R N 0.833 121.182 120.500 -0.251 0.000 2.073 245 R HA 0.040 4.369 4.340 -0.019 0.000 0.234 245 R C 2.990 179.116 176.300 -0.291 0.000 1.134 245 R CA 1.365 57.332 56.100 -0.221 0.000 0.952 245 R CB -1.053 29.128 30.300 -0.199 0.000 0.850 245 R HN 0.584 nan 8.270 nan 0.000 0.433 246 G N 1.333 109.849 108.800 -0.474 0.000 2.491 246 G HA2 -0.283 3.665 3.960 -0.019 0.000 0.218 246 G HA3 -0.283 3.665 3.960 -0.019 0.000 0.218 246 G C 1.458 176.240 174.900 -0.197 0.000 1.180 246 G CA 0.564 45.329 45.100 -0.559 0.000 0.774 246 G HN 0.165 nan 8.290 nan 0.000 0.562 247 L N 0.200 121.289 121.223 -0.224 0.000 2.013 247 L HA -0.171 4.158 4.340 -0.019 0.000 0.212 247 L C 3.263 180.088 176.870 -0.075 0.000 1.073 247 L CA 1.974 56.702 54.840 -0.186 0.000 0.753 247 L CB -0.600 41.197 42.059 -0.437 0.000 0.890 247 L HN 0.251 nan 8.230 nan 0.000 0.432 248 T N -1.137 113.345 114.554 -0.120 0.000 2.708 248 T HA -0.169 4.169 4.350 -0.019 0.000 0.266 248 T C 1.749 176.408 174.700 -0.069 0.000 1.037 248 T CA 1.255 63.312 62.100 -0.072 0.000 1.146 248 T CB -0.105 68.716 68.868 -0.079 0.000 0.865 248 T HN 0.296 nan 8.240 nan 0.000 0.435 249 E N 0.660 120.806 120.200 -0.091 0.000 2.107 249 E HA -0.021 4.317 4.350 -0.019 0.000 0.191 249 E C 2.473 179.039 176.600 -0.057 0.000 0.982 249 E CA 0.502 56.858 56.400 -0.073 0.000 0.809 249 E CB -0.529 29.114 29.700 -0.095 0.000 0.756 249 E HN 0.301 nan 8.360 nan 0.000 0.459 250 V N 1.429 121.305 119.914 -0.063 0.000 2.343 250 V HA -0.233 3.875 4.120 -0.019 0.000 0.247 250 V C 2.436 178.501 176.094 -0.047 0.000 1.051 250 V CA 1.869 64.136 62.300 -0.054 0.000 1.036 250 V CB -0.379 31.425 31.823 -0.032 0.000 0.654 250 V HN 0.265 nan 8.190 nan 0.000 0.451 251 E N 0.146 120.298 120.200 -0.080 0.000 2.058 251 E HA -0.293 4.045 4.350 -0.019 0.000 0.194 251 E C 2.337 178.806 176.600 -0.218 0.000 0.997 251 E CA 1.697 57.908 56.400 -0.315 0.000 0.801 251 E CB -0.098 29.438 29.700 -0.274 0.000 0.746 251 E HN 0.525 nan 8.360 nan 0.000 0.450 252 K N -0.110 120.220 120.400 -0.116 0.000 2.009 252 K HA -0.253 4.056 4.320 -0.019 0.000 0.210 252 K C 2.431 178.989 176.600 -0.070 0.000 1.049 252 K CA 1.765 58.000 56.287 -0.087 0.000 0.929 252 K CB -0.327 32.139 32.500 -0.057 0.000 0.714 252 K HN 0.268 nan 8.250 nan 0.000 0.440 253 H N 0.770 119.769 119.070 -0.119 0.000 2.319 253 H HA -0.134 4.411 4.556 -0.018 0.000 0.299 253 H C 2.138 177.396 175.328 -0.117 0.000 1.092 253 H CA 2.156 58.140 56.048 -0.108 0.000 1.302 253 H CB -0.158 29.539 29.762 -0.108 0.000 1.373 253 H HN 0.234 nan 8.280 nan 0.000 0.497 254 I N 0.752 121.342 120.570 0.032 0.000 2.208 254 I HA -0.278 3.881 4.170 -0.019 0.000 0.245 254 I C 2.900 178.949 176.117 -0.114 0.000 1.097 254 I CA 1.431 62.711 61.300 -0.034 0.000 1.363 254 I CB -0.259 37.680 38.000 -0.102 0.000 1.051 254 I HN 0.224 nan 8.210 nan 0.000 0.413 255 K N 0.843 121.153 120.400 -0.150 0.000 2.025 255 K HA -0.207 4.102 4.320 -0.019 0.000 0.207 255 K C 1.630 178.152 176.600 -0.130 0.000 1.049 255 K CA 1.858 58.062 56.287 -0.138 0.000 0.933 255 K CB -0.103 32.312 32.500 -0.142 0.000 0.714 255 K HN 0.207 nan 8.250 nan 0.000 0.438 256 D N 0.868 121.176 120.400 -0.154 0.000 2.123 256 D HA -0.140 4.488 4.640 -0.019 0.000 0.196 256 D C 1.764 177.951 176.300 -0.189 0.000 0.992 256 D CA 1.309 55.208 54.000 -0.167 0.000 0.833 256 D CB 0.034 40.721 40.800 -0.188 0.000 0.954 256 D HN 0.091 nan 8.370 nan 0.000 0.455 257 K N -0.688 119.565 120.400 -0.245 0.000 2.262 257 K HA 0.056 4.365 4.320 -0.019 0.000 0.200 257 K C 1.759 178.292 176.600 -0.113 0.000 1.049 257 K CA 0.963 57.127 56.287 -0.205 0.000 0.979 257 K CB 0.180 32.523 32.500 -0.262 0.000 0.773 257 K HN 0.280 nan 8.250 nan 0.000 0.474 258 T N -5.479 109.019 114.554 -0.094 0.000 3.016 258 T HA 0.274 4.612 4.350 -0.019 0.000 0.271 258 T C 1.348 176.013 174.700 -0.059 0.000 0.968 258 T CA 0.395 62.456 62.100 -0.064 0.000 0.891 258 T CB 0.745 69.584 68.868 -0.048 0.000 1.149 258 T HN 0.167 nan 8.240 nan 0.000 0.524 259 G N 1.844 110.602 108.800 -0.071 0.000 2.179 259 G HA2 -0.252 3.697 3.960 -0.019 0.000 0.260 259 G HA3 -0.252 3.697 3.960 -0.019 0.000 0.260 259 G C 0.041 174.906 174.900 -0.059 0.000 0.977 259 G CA 0.384 45.447 45.100 -0.061 0.000 0.641 259 G HN 0.688 nan 8.290 nan 0.000 0.533 260 K N 0.947 121.309 120.400 -0.064 0.000 2.090 260 K HA 0.563 4.872 4.320 -0.019 0.000 0.250 260 K C 0.514 177.056 176.600 -0.097 0.000 1.004 260 K CA 0.096 56.350 56.287 -0.055 0.000 0.919 260 K CB 0.859 33.337 32.500 -0.035 0.000 1.045 260 K HN 0.673 nan 8.250 nan 0.000 0.471 261 E N 0.434 120.593 120.200 -0.069 0.000 2.456 261 E HA 0.338 4.676 4.350 -0.019 0.000 0.276 261 E C -0.896 175.714 176.600 0.017 0.000 0.981 261 E CA -0.840 55.485 56.400 -0.124 0.000 0.814 261 E CB 0.578 30.245 29.700 -0.054 0.000 1.382 261 E HN 0.088 nan 8.360 nan 0.000 0.459 265 N N 0.559 119.192 118.700 -0.113 0.000 2.647 265 N HA 0.327 5.055 4.740 -0.019 0.000 0.266 265 N C -0.477 175.010 175.510 -0.037 0.000 1.373 265 N CA -0.694 52.326 53.050 -0.050 0.000 0.807 265 N CB 1.260 39.743 38.487 -0.006 0.000 1.513 265 N HN 0.386 nan 8.380 nan 0.000 0.505 266 D N -1.252 119.159 120.400 0.018 0.000 2.218 266 D HA -0.132 4.497 4.640 -0.019 0.000 0.204 266 D C 1.073 177.456 176.300 0.138 0.000 0.976 266 D CA 1.452 55.484 54.000 0.053 0.000 0.853 266 D CB -0.188 40.644 40.800 0.054 0.000 0.939 266 D HN 0.715 nan 8.370 nan 0.000 0.481 267 H N 0.040 119.137 119.070 0.044 0.000 2.317 267 H HA 0.155 4.699 4.556 -0.019 0.000 0.304 267 H C 1.685 177.112 175.328 0.165 0.000 1.067 267 H CA 1.171 57.289 56.048 0.116 0.000 1.352 267 H CB -0.216 29.594 29.762 0.080 0.000 1.398 267 H HN 0.026 nan 8.280 nan 0.000 0.510 268 L N -0.130 120.992 121.223 -0.168 0.000 2.607 268 L HA 0.262 4.590 4.340 -0.019 0.000 0.228 268 L C 1.555 178.169 176.870 -0.426 0.000 1.123 268 L CA 0.138 54.734 54.840 -0.406 0.000 0.890 268 L CB -0.211 41.579 42.059 -0.448 0.000 1.103 268 L HN 0.620 nan 8.230 nan 0.000 0.468 269 G N 1.040 109.682 108.800 -0.263 0.000 2.611 269 G HA2 -0.352 3.597 3.960 -0.019 0.000 0.301 269 G HA3 -0.352 3.597 3.960 -0.019 0.000 0.301 269 G C -0.126 174.503 174.900 -0.452 0.000 1.233 269 G CA -0.064 44.817 45.100 -0.365 0.000 0.993 269 G HN 0.060 nan 8.290 nan 0.000 0.553 270 F N 0.803 120.639 119.950 -0.190 0.000 2.495 270 F HA 0.460 4.976 4.527 -0.018 0.000 0.365 270 F C 1.094 176.772 175.800 -0.203 0.000 1.090 270 F CA -0.240 57.673 58.000 -0.146 0.000 1.235 270 F CB 1.261 40.185 39.000 -0.125 0.000 1.119 270 F HN 0.271 nan 8.300 nan 0.000 0.562 271 V N 5.914 125.837 119.914 0.015 0.000 2.406 271 V HA 0.305 4.414 4.120 -0.019 0.000 0.272 271 V C 0.031 176.114 176.094 -0.019 0.000 1.043 271 V CA -0.434 61.810 62.300 -0.093 0.000 0.915 271 V CB 0.791 32.568 31.823 -0.075 0.000 0.988 271 V HN 0.489 nan 8.190 nan 0.000 0.466 272 L N 3.468 124.680 121.223 -0.019 0.000 2.301 272 L HA 0.501 4.829 4.340 -0.019 0.000 0.264 272 L C 1.455 178.394 176.870 0.115 0.000 1.016 272 L CA -0.019 54.830 54.840 0.014 0.000 0.821 272 L CB 1.917 43.975 42.059 -0.002 0.000 1.346 272 L HN 0.573 nan 8.230 nan 0.000 0.429 273 T N -1.141 113.443 114.554 0.051 0.000 2.737 273 T HA -0.137 4.202 4.350 -0.019 0.000 0.265 273 T C 0.541 175.317 174.700 0.128 0.000 1.038 273 T CA 0.987 63.121 62.100 0.056 0.000 1.144 273 T CB -0.114 68.728 68.868 -0.043 0.000 0.866 273 T HN 0.567 nan 8.240 nan 0.000 0.434 274 C N 2.723 122.083 119.300 0.100 0.000 2.369 274 C HA 0.399 4.848 4.460 -0.019 0.000 0.358 274 C C -1.472 173.603 174.990 0.142 0.000 1.274 274 C CA -2.140 56.937 59.018 0.099 0.000 1.935 274 C CB 0.940 28.706 27.740 0.043 0.000 2.431 274 C HN 0.274 nan 8.230 nan 0.000 0.545 275 P HA -0.102 nan 4.420 nan 0.000 0.225 275 P C 1.587 178.942 177.300 0.092 0.000 1.148 275 P CA 1.600 64.845 63.100 0.242 0.000 0.779 275 P CB 0.054 31.900 31.700 0.242 0.000 0.780 276 S N -1.296 114.305 115.700 -0.164 0.000 2.442 276 S HA -0.130 4.329 4.470 -0.019 0.000 0.236 276 S C 1.499 176.152 174.600 0.089 0.000 1.007 276 S CA 1.230 59.226 58.200 -0.340 0.000 0.965 276 S CB -1.303 61.636 63.200 -0.436 0.000 0.773 276 S HN 0.243 nan 8.310 nan 0.000 0.504 277 N N 0.317 119.054 118.700 0.061 0.000 2.230 277 N HA 0.370 5.099 4.740 -0.019 0.000 0.202 277 N C -0.331 175.170 175.510 -0.015 0.000 1.119 277 N CA -0.283 52.798 53.050 0.052 0.000 0.851 277 N CB 0.134 38.638 38.487 0.028 0.000 0.990 277 N HN 0.349 nan 8.380 nan 0.000 0.497 278 L N -0.279 120.895 121.223 -0.081 0.000 2.474 278 L HA 0.197 4.526 4.340 -0.019 0.000 0.259 278 L C 1.633 178.258 176.870 -0.409 0.000 1.232 278 L CA 0.479 55.162 54.840 -0.262 0.000 0.821 278 L CB 0.233 42.062 42.059 -0.384 0.000 1.108 278 L HN 0.241 nan 8.230 nan 0.000 0.495 279 G N 0.120 108.587 108.800 -0.555 0.000 3.298 279 G HA2 -0.356 3.593 3.960 -0.019 0.000 0.260 279 G HA3 -0.356 3.593 3.960 -0.019 0.000 0.260 279 G C 0.759 175.347 174.900 -0.520 0.000 1.681 279 G CA 0.454 44.932 45.100 -1.037 0.000 1.094 279 G HN 0.737 nan 8.290 nan 0.000 0.575 280 T N -0.586 113.891 114.554 -0.129 0.000 3.044 280 T HA 0.412 4.751 4.350 -0.019 0.000 0.255 280 T C 2.739 177.522 174.700 0.138 0.000 1.073 280 T CA 1.902 64.125 62.100 0.204 0.000 1.125 280 T CB 0.033 69.031 68.868 0.218 0.000 0.908 280 T HN 2.690 nan 8.240 nan 0.000 0.480 281 G N 1.004 109.828 108.800 0.040 0.000 2.180 281 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.263 281 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.263 281 G C 0.125 175.056 174.900 0.051 0.000 0.989 281 G CA 0.290 45.407 45.100 0.028 0.000 0.692 281 G HN 0.723 nan 8.290 nan 0.000 0.526 282 V N 0.776 120.733 119.914 0.072 0.000 2.465 282 V HA 0.490 4.598 4.120 -0.019 0.000 0.279 282 V C 0.899 177.015 176.094 0.036 0.000 1.045 282 V CA -0.501 61.833 62.300 0.056 0.000 0.938 282 V CB 1.610 33.478 31.823 0.076 0.000 0.986 282 V HN 0.365 nan 8.190 nan 0.000 0.467 283 R N 3.979 124.489 120.500 0.018 0.000 2.275 283 R HA 0.419 4.747 4.340 -0.019 0.000 0.326 283 R C -0.842 175.451 176.300 -0.012 0.000 0.973 283 R CA -0.364 55.748 56.100 0.020 0.000 0.854 283 R CB 0.829 31.156 30.300 0.045 0.000 1.156 283 R HN 0.780 nan 8.270 nan 0.000 0.487 284 C N 4.599 123.891 119.300 -0.013 0.000 2.265 284 C HA 0.635 5.083 4.460 -0.019 0.000 0.332 284 C C 0.028 175.028 174.990 0.015 0.000 1.248 284 C CA -0.178 58.827 59.018 -0.023 0.000 1.727 284 C CB -0.390 27.330 27.740 -0.033 0.000 2.348 284 C HN 0.882 nan 8.230 nan 0.000 0.519 285 S N 5.167 120.891 115.700 0.039 0.000 2.632 285 S HA 0.876 5.334 4.470 -0.019 0.000 0.289 285 S C -0.596 174.070 174.600 0.109 0.000 1.115 285 S CA -0.479 57.769 58.200 0.080 0.000 0.889 285 S CB 1.315 64.584 63.200 0.115 0.000 1.116 285 S HN 1.568 nan 8.310 nan 0.000 0.486 286 V N -1.588 118.406 119.914 0.134 0.000 3.074 286 V HA 0.633 4.741 4.120 -0.019 0.000 0.314 286 V C -0.902 175.344 176.094 0.253 0.000 1.117 286 V CA -0.849 61.556 62.300 0.174 0.000 1.014 286 V CB 1.546 33.451 31.823 0.137 0.000 1.057 286 V HN 1.051 nan 8.190 nan 0.000 0.438 287 H N 1.513 120.633 119.070 0.085 0.000 2.581 287 H HA 0.760 5.304 4.556 -0.020 0.000 0.308 287 H C -0.208 175.186 175.328 0.110 0.000 1.040 287 H CA 0.035 56.137 56.048 0.091 0.000 1.231 287 H CB 1.792 31.592 29.762 0.063 0.000 1.396 287 H HN 1.101 nan 8.280 nan 0.000 0.467 288 A N 3.925 126.856 122.820 0.184 0.000 2.365 288 A HA 0.384 4.692 4.320 -0.019 0.000 0.318 288 A C -0.487 177.224 177.584 0.212 0.000 1.091 288 A CA -0.962 51.196 52.037 0.201 0.000 0.763 288 A CB 1.286 20.407 19.000 0.203 0.000 1.248 288 A HN 0.661 nan 8.150 nan 0.000 0.442 289 K N 2.285 122.807 120.400 0.203 0.000 2.250 289 K HA 0.441 4.749 4.320 -0.019 0.000 0.280 289 K C -1.162 175.579 176.600 0.235 0.000 1.098 289 K CA 0.151 56.541 56.287 0.171 0.000 0.916 289 K CB 0.363 32.904 32.500 0.069 0.000 1.209 289 K HN 0.550 nan 8.250 nan 0.000 0.461 290 L N 4.843 126.201 121.223 0.225 0.000 2.783 290 L HA 0.202 4.530 4.340 -0.019 0.000 0.265 290 L C -1.637 175.272 176.870 0.065 0.000 1.398 290 L CA -1.208 53.706 54.840 0.123 0.000 0.802 290 L CB 0.930 42.992 42.059 0.005 0.000 1.126 290 L HN 0.344 nan 8.230 nan 0.000 0.529 291 P HA -0.093 nan 4.420 nan 0.000 0.222 291 P C 0.616 177.843 177.300 -0.123 0.000 1.153 291 P CA 0.990 64.085 63.100 -0.007 0.000 0.798 291 P CB 0.239 31.898 31.700 -0.069 0.000 0.796 295 K N 0.710 121.112 120.400 0.002 0.000 2.418 295 K HA 0.041 4.350 4.320 -0.019 0.000 0.195 295 K C -0.225 176.387 176.600 0.020 0.000 1.035 295 K CA 0.434 56.732 56.287 0.017 0.000 1.003 295 K CB 0.224 32.725 32.500 0.001 0.000 0.793 295 K HN 0.462 nan 8.250 nan 0.000 0.494 296 D N 1.336 121.734 120.400 -0.003 0.000 2.277 296 D HA 0.033 4.662 4.640 -0.019 0.000 0.249 296 D C 0.506 176.840 176.300 0.056 0.000 1.134 296 D CA -0.049 53.956 54.000 0.008 0.000 0.863 296 D CB 1.171 41.946 40.800 -0.041 0.000 1.143 296 D HN -0.237 nan 8.370 nan 0.000 0.458 297 K N 2.965 123.392 120.400 0.046 0.000 2.442 297 K HA -0.037 4.271 4.320 -0.019 0.000 0.198 297 K C 1.415 178.048 176.600 0.055 0.000 1.042 297 K CA 0.467 56.785 56.287 0.050 0.000 0.958 297 K CB 0.032 32.550 32.500 0.031 0.000 0.766 297 K HN 0.441 nan 8.250 nan 0.000 0.474 298 R N -0.589 119.947 120.500 0.060 0.000 2.310 298 R HA 0.078 4.407 4.340 -0.019 0.000 0.202 298 R C 1.618 177.987 176.300 0.115 0.000 0.933 298 R CA -0.158 55.977 56.100 0.059 0.000 1.054 298 R CB -0.182 30.141 30.300 0.038 0.000 0.985 298 R HN 0.022 nan 8.270 nan 0.000 0.489 299 F N 2.632 122.542 119.950 -0.067 0.000 2.069 299 F HA -0.228 4.287 4.527 -0.020 0.000 0.298 299 F C 2.141 177.877 175.800 -0.107 0.000 1.113 299 F CA 1.795 59.732 58.000 -0.104 0.000 1.214 299 F CB -0.468 38.442 39.000 -0.149 0.000 0.978 299 F HN 0.022 nan 8.300 nan 0.000 0.474 300 E N -0.077 120.052 120.200 -0.119 0.000 2.058 300 E HA -0.291 4.048 4.350 -0.019 0.000 0.194 300 E C 2.301 178.830 176.600 -0.118 0.000 0.997 300 E CA 1.584 57.853 56.400 -0.218 0.000 0.801 300 E CB -0.421 29.185 29.700 -0.157 0.000 0.746 300 E HN 0.632 nan 8.360 nan 0.000 0.450 301 E N 0.188 120.359 120.200 -0.049 0.000 2.051 301 E HA -0.205 4.134 4.350 -0.019 0.000 0.192 301 E C 2.187 178.775 176.600 -0.019 0.000 0.991 301 E CA 1.322 57.703 56.400 -0.031 0.000 0.799 301 E CB -0.108 29.586 29.700 -0.010 0.000 0.748 301 E HN 0.359 nan 8.360 nan 0.000 0.449 302 I N 0.432 121.010 120.570 0.012 0.000 2.163 302 I HA -0.369 3.789 4.170 -0.019 0.000 0.243 302 I C 2.590 178.711 176.117 0.006 0.000 1.085 302 I CA 0.838 62.156 61.300 0.028 0.000 1.347 302 I CB -0.239 37.810 38.000 0.082 0.000 1.044 302 I HN 0.354 nan 8.210 nan 0.000 0.408 303 C N 0.208 119.493 119.300 -0.026 0.000 2.413 303 C HA -0.180 4.268 4.460 -0.019 0.000 0.277 303 C C 3.023 177.970 174.990 -0.071 0.000 1.228 303 C CA 1.711 60.683 59.018 -0.077 0.000 1.731 303 C CB -1.180 26.431 27.740 -0.215 0.000 2.042 303 C HN 0.518 nan 8.230 nan 0.000 0.468 304 T N 0.371 114.876 114.554 -0.082 0.000 2.720 304 T HA -0.127 4.212 4.350 -0.019 0.000 0.268 304 T C 1.091 175.764 174.700 -0.046 0.000 1.037 304 T CA 1.009 63.067 62.100 -0.070 0.000 1.144 304 T CB -0.123 68.701 68.868 -0.074 0.000 0.864 304 T HN 0.577 nan 8.240 nan 0.000 0.444 308 L N 0.732 121.931 121.223 -0.041 0.000 2.334 308 L HA 0.545 4.873 4.340 -0.019 0.000 0.273 308 L C 0.250 177.073 176.870 -0.078 0.000 1.013 308 L CA -0.833 53.980 54.840 -0.046 0.000 0.816 308 L CB 2.188 44.225 42.059 -0.037 0.000 1.278 308 L HN -0.028 nan 8.230 nan 0.000 0.431 309 Q N 2.877 122.633 119.800 -0.072 0.000 2.282 309 Q HA 0.413 4.741 4.340 -0.019 0.000 0.260 309 Q C -1.270 174.666 176.000 -0.108 0.000 0.964 309 Q CA -0.859 54.887 55.803 -0.096 0.000 0.880 309 Q CB 1.953 30.652 28.738 -0.064 0.000 1.286 309 Q HN 0.624 nan 8.270 nan 0.000 0.445 310 K N 2.770 123.064 120.400 -0.177 0.000 2.221 310 K HA 0.570 4.879 4.320 -0.019 0.000 0.258 310 K C -1.030 175.548 176.600 -0.037 0.000 0.944 310 K CA -0.895 55.292 56.287 -0.167 0.000 0.823 310 K CB 2.096 34.277 32.500 -0.532 0.000 1.113 310 K HN 0.485 nan 8.250 nan 0.000 0.431 311 R N 2.007 122.553 120.500 0.077 0.000 2.538 311 R HA 0.413 4.742 4.340 -0.019 0.000 0.292 311 R C -0.844 175.484 176.300 0.047 0.000 1.008 311 R CA -0.547 55.585 56.100 0.053 0.000 0.896 311 R CB 1.857 32.155 30.300 -0.004 0.000 1.187 311 R HN 0.968 nan 8.270 nan 0.000 0.440 312 G N -0.153 108.628 108.800 -0.033 0.000 2.705 312 G HA2 0.181 4.130 3.960 -0.019 0.000 0.299 312 G HA3 0.181 4.130 3.960 -0.019 0.000 0.299 312 G C 0.805 175.581 174.900 -0.206 0.000 1.315 312 G CA -0.070 44.823 45.100 -0.345 0.000 1.045 312 G HN 0.643 nan 8.290 nan 0.000 0.517 313 T N -2.759 111.657 114.554 -0.230 0.000 3.035 313 T HA 0.145 4.484 4.350 -0.019 0.000 0.268 313 T C 1.091 175.738 174.700 -0.088 0.000 1.109 313 T CA 1.199 63.222 62.100 -0.129 0.000 1.119 313 T CB -0.058 68.736 68.868 -0.123 0.000 0.900 313 T HN 0.262 nan 8.240 nan 0.000 0.503 322 G N 4.151 112.920 108.800 -0.051 0.000 2.199 322 G HA2 0.083 4.031 3.960 -0.019 0.000 0.254 322 G HA3 0.083 4.031 3.960 -0.019 0.000 0.254 322 G C 1.911 176.805 174.900 -0.010 0.000 0.982 322 G CA 1.010 46.091 45.100 -0.031 0.000 0.632 322 G HN 2.764 nan 8.290 nan 0.000 0.529 323 G N -1.699 107.094 108.800 -0.012 0.000 2.198 323 G HA2 0.012 3.960 3.960 -0.019 0.000 0.260 323 G HA3 0.012 3.960 3.960 -0.019 0.000 0.260 323 G C 0.343 175.312 174.900 0.115 0.000 1.025 323 G CA 0.754 45.919 45.100 0.108 0.000 0.769 323 G HN 1.688 nan 8.290 nan 0.000 0.507 324 V N 0.240 120.091 119.914 -0.105 0.000 2.432 324 V HA 0.618 4.726 4.120 -0.019 0.000 0.275 324 V C 0.039 175.955 176.094 -0.297 0.000 1.043 324 V CA -0.478 61.786 62.300 -0.060 0.000 0.925 324 V CB 0.800 32.595 31.823 -0.047 0.000 0.985 324 V HN 0.258 nan 8.190 nan 0.000 0.466 325 Y N 1.581 121.874 120.300 -0.013 0.000 2.462 325 Y HA 0.360 4.900 4.550 -0.017 0.000 0.346 325 Y C 0.291 176.067 175.900 -0.207 0.000 0.976 325 Y CA -0.877 57.187 58.100 -0.061 0.000 1.044 325 Y CB 1.658 40.164 38.460 0.076 0.000 1.230 325 Y HN 0.573 nan 8.280 nan 0.000 0.455 326 D N 3.521 123.808 120.400 -0.189 0.000 2.343 326 D HA 0.179 4.808 4.640 -0.019 0.000 0.255 326 D C -0.941 175.364 176.300 0.009 0.000 1.187 326 D CA 0.214 54.089 54.000 -0.208 0.000 0.875 326 D CB 0.704 41.388 40.800 -0.193 0.000 1.136 326 D HN 0.305 nan 8.370 nan 0.000 0.469 327 I N 3.307 123.906 120.570 0.048 0.000 2.389 327 I HA 0.171 4.329 4.170 -0.019 0.000 0.288 327 I C 0.482 176.621 176.117 0.038 0.000 0.999 327 I CA -0.559 60.768 61.300 0.044 0.000 1.129 327 I CB 1.024 39.069 38.000 0.074 0.000 1.288 327 I HN 0.323 nan 8.210 nan 0.000 0.444 328 S N 5.395 121.105 115.700 0.015 0.000 2.697 328 S HA 0.582 5.040 4.470 -0.019 0.000 0.289 328 S C -0.692 173.910 174.600 0.004 0.000 1.149 328 S CA -1.033 57.178 58.200 0.019 0.000 0.850 328 S CB 2.093 65.309 63.200 0.027 0.000 1.151 328 S HN 0.587 nan 8.310 nan 0.000 0.491 329 N N 0.590 119.294 118.700 0.007 0.000 2.513 329 N HA 0.111 4.839 4.740 -0.019 0.000 0.268 329 N C 0.333 175.847 175.510 0.006 0.000 1.180 329 N CA -0.617 52.435 53.050 0.004 0.000 0.948 329 N CB 0.670 39.162 38.487 0.009 0.000 1.083 329 N HN 0.442 nan 8.380 nan 0.000 0.455 330 L N 0.689 121.908 121.223 -0.006 0.000 2.179 330 L HA 0.108 4.436 4.340 -0.019 0.000 0.208 330 L C -0.021 176.859 176.870 0.017 0.000 1.096 330 L CA 1.313 56.144 54.840 -0.014 0.000 0.779 330 L CB -0.687 41.345 42.059 -0.045 0.000 0.922 330 L HN 0.572 nan 8.230 nan 0.000 0.443 331 D N -1.370 119.051 120.400 0.034 0.000 2.177 331 D HA 0.301 4.930 4.640 -0.019 0.000 0.247 331 D C 0.864 177.216 176.300 0.087 0.000 1.063 331 D CA -0.158 53.883 54.000 0.068 0.000 0.867 331 D CB 1.595 42.427 40.800 0.053 0.000 1.168 331 D HN 0.003 nan 8.370 nan 0.000 0.445 332 R N 0.406 120.977 120.500 0.118 0.000 2.470 332 R HA 0.199 4.527 4.340 -0.019 0.000 0.210 332 R C -0.210 176.056 176.300 -0.057 0.000 0.873 332 R CA -0.262 55.875 56.100 0.062 0.000 1.015 332 R CB 0.647 31.007 30.300 0.100 0.000 1.348 332 R HN 0.187 nan 8.270 nan 0.000 0.650 333 L N 0.014 121.122 121.223 -0.191 0.000 2.333 333 L HA 0.537 4.866 4.340 -0.019 0.000 0.280 333 L C 0.309 177.032 176.870 -0.244 0.000 1.004 333 L CA 0.501 55.032 54.840 -0.515 0.000 0.820 333 L CB 1.780 43.103 42.059 -1.227 0.000 1.247 333 L HN 0.384 nan 8.230 nan 0.000 0.416 334 G N 2.490 111.353 108.800 0.104 0.000 2.157 334 G HA2 -0.175 3.774 3.960 -0.019 0.000 0.239 334 G HA3 -0.175 3.774 3.960 -0.019 0.000 0.239 334 G C -0.039 174.932 174.900 0.119 0.000 0.982 334 G CA 0.213 45.450 45.100 0.228 0.000 0.650 334 G HN 1.215 nan 8.290 nan 0.000 0.527 335 S N -0.929 114.820 115.700 0.082 0.000 2.618 335 S HA 0.859 5.318 4.470 -0.019 0.000 0.277 335 S C -0.111 174.499 174.600 0.016 0.000 1.138 335 S CA 0.403 58.616 58.200 0.022 0.000 0.844 335 S CB 2.013 65.238 63.200 0.043 0.000 1.127 335 S HN 1.778 nan 8.310 nan 0.000 0.474 336 S N 0.314 116.005 115.700 -0.015 0.000 2.669 336 S HA 0.418 4.876 4.470 -0.019 0.000 0.270 336 S C 0.747 175.399 174.600 0.088 0.000 1.225 336 S CA -0.330 57.881 58.200 0.019 0.000 0.991 336 S CB 0.533 63.728 63.200 -0.007 0.000 0.987 336 S HN 0.754 nan 8.310 nan 0.000 0.552 337 E N 0.642 120.940 120.200 0.164 0.000 2.070 337 E HA -0.129 4.209 4.350 -0.019 0.000 0.197 337 E C 1.939 178.521 176.600 -0.029 0.000 1.004 337 E CA 1.598 58.102 56.400 0.172 0.000 0.805 337 E CB -0.708 29.232 29.700 0.400 0.000 0.744 337 E HN 0.478 nan 8.360 nan 0.000 0.451 338 V N 0.999 120.877 119.914 -0.060 0.000 2.295 338 V HA -0.297 3.811 4.120 -0.019 0.000 0.246 338 V C 2.010 178.018 176.094 -0.143 0.000 1.049 338 V CA 2.152 64.333 62.300 -0.198 0.000 1.024 338 V CB -0.461 31.311 31.823 -0.085 0.000 0.648 338 V HN 0.292 nan 8.190 nan 0.000 0.447 339 E N -0.424 119.737 120.200 -0.065 0.000 2.058 339 E HA -0.298 4.041 4.350 -0.019 0.000 0.194 339 E C 2.303 178.875 176.600 -0.046 0.000 0.997 339 E CA 1.589 57.962 56.400 -0.045 0.000 0.801 339 E CB -0.187 29.503 29.700 -0.017 0.000 0.746 339 E HN 0.680 nan 8.360 nan 0.000 0.450 340 Q N 0.246 120.027 119.800 -0.033 0.000 2.046 340 Q HA -0.127 4.201 4.340 -0.019 0.000 0.200 340 Q C 2.395 178.361 176.000 -0.058 0.000 0.975 340 Q CA 1.339 57.129 55.803 -0.023 0.000 0.836 340 Q CB -0.022 28.724 28.738 0.013 0.000 0.896 340 Q HN 0.130 nan 8.270 nan 0.000 0.428 341 V N 1.691 121.533 119.914 -0.120 0.000 2.343 341 V HA -0.250 3.858 4.120 -0.019 0.000 0.247 341 V C 1.706 177.725 176.094 -0.125 0.000 1.051 341 V CA 1.741 63.945 62.300 -0.159 0.000 1.036 341 V CB -0.550 31.063 31.823 -0.350 0.000 0.654 341 V HN 0.387 nan 8.190 nan 0.000 0.451 342 N N -0.554 118.067 118.700 -0.132 0.000 2.244 342 N HA -0.162 4.566 4.740 -0.019 0.000 0.183 342 N C 1.876 177.356 175.510 -0.051 0.000 1.016 342 N CA 1.574 54.572 53.050 -0.087 0.000 0.866 342 N CB -0.844 37.595 38.487 -0.081 0.000 0.980 342 N HN 0.601 nan 8.380 nan 0.000 0.430 343 C N 0.343 119.617 119.300 -0.044 0.000 2.413 343 C HA -0.051 4.397 4.460 -0.019 0.000 0.276 343 C C 2.645 177.624 174.990 -0.020 0.000 1.236 343 C CA 0.659 59.661 59.018 -0.026 0.000 1.735 343 C CB -0.971 26.758 27.740 -0.019 0.000 2.031 343 C HN 0.212 nan 8.230 nan 0.000 0.474 344 V N 1.199 121.100 119.914 -0.022 0.000 2.295 344 V HA -0.202 3.906 4.120 -0.019 0.000 0.246 344 V C 2.340 178.431 176.094 -0.003 0.000 1.049 344 V CA 2.488 64.783 62.300 -0.008 0.000 1.024 344 V CB -0.630 31.190 31.823 -0.006 0.000 0.648 344 V HN 0.584 nan 8.190 nan 0.000 0.447 345 I N -0.487 120.075 120.570 -0.014 0.000 2.127 345 I HA -0.222 3.937 4.170 -0.019 0.000 0.241 345 I C 2.660 178.773 176.117 -0.006 0.000 1.075 345 I CA 1.376 62.672 61.300 -0.007 0.000 1.334 345 I CB -0.440 37.549 38.000 -0.018 0.000 1.040 345 I HN 0.212 nan 8.210 nan 0.000 0.405 346 K N 0.942 121.334 120.400 -0.013 0.000 2.032 346 K HA -0.116 4.192 4.320 -0.019 0.000 0.209 346 K C 2.080 178.675 176.600 -0.008 0.000 1.048 346 K CA 1.683 57.963 56.287 -0.012 0.000 0.927 346 K CB -1.213 31.279 32.500 -0.015 0.000 0.712 346 K HN 0.448 nan 8.250 nan 0.000 0.441 347 G N 0.411 109.208 108.800 -0.004 0.000 2.403 347 G HA2 -0.131 3.818 3.960 -0.019 0.000 0.216 347 G HA3 -0.131 3.818 3.960 -0.019 0.000 0.216 347 G C 1.672 176.577 174.900 0.010 0.000 1.154 347 G CA 0.525 45.626 45.100 0.002 0.000 0.784 347 G HN 0.139 nan 8.290 nan 0.000 0.538 348 V N 0.561 120.485 119.914 0.015 0.000 2.548 348 V HA -0.103 4.005 4.120 -0.019 0.000 0.249 348 V C 2.724 178.819 176.094 0.003 0.000 1.055 348 V CA 1.879 64.194 62.300 0.025 0.000 1.065 348 V CB -0.316 31.533 31.823 0.043 0.000 0.681 348 V HN 0.321 nan 8.190 nan 0.000 0.462 349 K N -0.126 120.271 120.400 -0.004 0.000 2.032 349 K HA -0.168 4.140 4.320 -0.019 0.000 0.209 349 K C 2.056 178.632 176.600 -0.040 0.000 1.048 349 K CA 1.605 57.879 56.287 -0.021 0.000 0.927 349 K CB -0.425 32.065 32.500 -0.016 0.000 0.712 349 K HN 0.334 nan 8.250 nan 0.000 0.441 350 V N 1.807 121.703 119.914 -0.029 0.000 2.295 350 V HA -0.236 3.873 4.120 -0.019 0.000 0.246 350 V C 2.189 178.251 176.094 -0.053 0.000 1.049 350 V CA 1.595 63.873 62.300 -0.038 0.000 1.024 350 V CB -0.469 31.341 31.823 -0.022 0.000 0.648 350 V HN 0.284 nan 8.190 nan 0.000 0.447 351 L N -0.668 120.534 121.223 -0.034 0.000 2.079 351 L HA -0.216 4.113 4.340 -0.019 0.000 0.210 351 L C 2.343 179.140 176.870 -0.122 0.000 1.081 351 L CA 1.660 56.469 54.840 -0.051 0.000 0.752 351 L CB -0.562 41.506 42.059 0.015 0.000 0.896 351 L HN 0.291 nan 8.230 nan 0.000 0.433 352 I N -0.865 119.620 120.570 -0.143 0.000 2.286 352 I HA -0.157 4.002 4.170 -0.019 0.000 0.245 352 I C 1.492 177.417 176.117 -0.320 0.000 1.104 352 I CA 0.540 61.661 61.300 -0.299 0.000 1.397 352 I CB -0.104 37.737 38.000 -0.264 0.000 1.072 352 I HN 0.257 nan 8.210 nan 0.000 0.417 356 K N 1.099 121.366 120.400 -0.223 0.000 2.097 356 K HA -0.012 4.297 4.320 -0.019 0.000 0.205 356 K C 1.652 178.176 176.600 -0.127 0.000 1.050 356 K CA 1.138 57.333 56.287 -0.153 0.000 0.938 356 K CB 0.040 32.441 32.500 -0.166 0.000 0.718 356 K HN -0.034 nan 8.250 nan 0.000 0.442 357 K N 1.117 121.438 120.400 -0.132 0.000 2.026 357 K HA -0.092 4.216 4.320 -0.019 0.000 0.208 357 K C 2.147 178.653 176.600 -0.157 0.000 1.048 357 K CA 1.139 57.356 56.287 -0.117 0.000 0.929 357 K CB -0.366 32.076 32.500 -0.096 0.000 0.713 357 K HN 0.184 nan 8.250 nan 0.000 0.439 358 L N 0.966 122.065 121.223 -0.207 0.000 2.083 358 L HA -0.173 4.156 4.340 -0.019 0.000 0.209 358 L C 2.199 178.728 176.870 -0.569 0.000 1.083 358 L CA 1.210 55.868 54.840 -0.304 0.000 0.752 358 L CB -0.491 41.417 42.059 -0.250 0.000 0.899 358 L HN 0.246 nan 8.230 nan 0.000 0.433 359 E N 0.472 120.325 120.200 -0.579 0.000 2.160 359 E HA -0.223 4.115 4.350 -0.019 0.000 0.195 359 E C 1.670 178.145 176.600 -0.208 0.000 0.991 359 E CA 1.114 57.240 56.400 -0.456 0.000 0.810 359 E CB 0.004 29.622 29.700 -0.136 0.000 0.742 359 E HN 0.452 nan 8.360 nan 0.000 0.466 360 K N -0.511 119.797 120.400 -0.154 0.000 2.404 360 K HA 0.119 4.427 4.320 -0.019 0.000 0.194 360 K C 0.678 177.232 176.600 -0.078 0.000 1.023 360 K CA 0.376 56.613 56.287 -0.084 0.000 1.094 360 K CB 0.870 33.333 32.500 -0.062 0.000 0.841 360 K HN 0.179 nan 8.250 nan 0.000 0.523 361 G N 2.321 111.056 108.800 -0.108 0.000 2.273 361 G HA2 -0.288 3.661 3.960 -0.019 0.000 0.280 361 G HA3 -0.288 3.661 3.960 -0.019 0.000 0.280 361 G C -0.472 174.393 174.900 -0.059 0.000 1.047 361 G CA 0.294 45.351 45.100 -0.072 0.000 0.869 361 G HN 0.396 nan 8.290 nan 0.000 0.502 362 E N -0.415 119.742 120.200 -0.072 0.000 2.243 362 E HA 0.590 4.928 4.350 -0.019 0.000 0.260 362 E C 0.284 176.850 176.600 -0.056 0.000 0.985 362 E CA -0.501 55.866 56.400 -0.056 0.000 0.858 362 E CB 1.313 30.980 29.700 -0.054 0.000 1.210 362 E HN 0.144 nan 8.360 nan 0.000 0.411 363 S N 0.686 116.360 115.700 -0.044 0.000 2.564 363 S HA 0.122 4.580 4.470 -0.019 0.000 0.278 363 S C 0.726 175.299 174.600 -0.046 0.000 1.333 363 S CA -0.341 57.836 58.200 -0.039 0.000 1.048 363 S CB 0.135 63.318 63.200 -0.030 0.000 0.900 363 S HN 0.539 nan 8.310 nan 0.000 0.505 364 I N 0.539 121.082 120.570 -0.046 0.000 4.081 364 I HA 0.406 4.565 4.170 -0.019 0.000 0.333 364 I C 0.450 176.546 176.117 -0.034 0.000 1.413 364 I CA -0.230 61.041 61.300 -0.047 0.000 1.110 364 I CB 0.188 38.152 38.000 -0.059 0.000 1.082 364 I HN 0.352 nan 8.210 nan 0.000 0.402 365 D N 2.015 122.399 120.400 -0.028 0.000 2.178 365 D HA -0.158 4.470 4.640 -0.019 0.000 0.201 365 D C 1.451 177.740 176.300 -0.018 0.000 0.980 365 D CA 1.282 55.270 54.000 -0.020 0.000 0.842 365 D CB -0.061 40.729 40.800 -0.017 0.000 0.948 365 D HN 0.437 nan 8.370 nan 0.000 0.472 366 D N -0.207 120.181 120.400 -0.021 0.000 2.363 366 D HA 0.027 4.656 4.640 -0.019 0.000 0.226 366 D C 1.776 178.064 176.300 -0.020 0.000 1.020 366 D CA 0.078 54.067 54.000 -0.019 0.000 0.892 366 D CB 0.527 41.316 40.800 -0.018 0.000 0.900 366 D HN 0.258 nan 8.370 nan 0.000 0.531 367 L N 0.282 121.491 121.223 -0.024 0.000 2.513 367 L HA 0.083 4.412 4.340 -0.019 0.000 0.222 367 L C 0.633 177.492 176.870 -0.020 0.000 1.096 367 L CA 0.049 54.874 54.840 -0.026 0.000 0.857 367 L CB 0.644 42.682 42.059 -0.036 0.000 1.026 367 L HN -0.238 nan 8.230 nan 0.000 0.469 368 V N 2.714 122.618 119.914 -0.017 0.000 2.599 368 V HA 0.046 4.154 4.120 -0.019 0.000 0.300 368 V C -1.610 174.479 176.094 -0.008 0.000 1.034 368 V CA -1.073 61.221 62.300 -0.010 0.000 1.115 368 V CB 0.140 31.959 31.823 -0.008 0.000 0.934 368 V HN 0.127 nan 8.190 nan 0.000 0.485 369 P HA 0.225 nan 4.420 nan 0.000 0.271 369 P C -0.276 177.021 177.300 -0.006 0.000 1.218 369 P CA -0.508 62.588 63.100 -0.006 0.000 0.780 369 P CB 0.666 32.362 31.700 -0.006 0.000 0.901 370 K N 0.000 120.396 120.400 -0.006 0.000 2.780 370 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 370 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 370 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543