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 3ops_1_C DATA FIRST_RESID 4 DATA SEQUENCE NITGIQSDWK VEKIEFAKLT GERARSAGAN GRIGVHGKSC TVDIARITID DATA SEQUENCE GQTGYGSSIH XTPEWAEDVI GRRLLDLFDD RGRLREAYRL QLEYPVLDWL DATA SEQUENCE GQRQGKPVYD LVSGAHLETG ASLVVPCYDT SLYFDDLHLA DERAAVALXQ DATA SEQUENCE EEAXQGYAKG QRHFKIKVGR GGRHXPLWEG TKRDIAIVRG ISEVAGPAGK DATA SEQUENCE IXIDANNAYN LNLTKEVLAA LSDVNLYWLE EAFHEDEALY EDLKEWLGQR DATA SEQUENCE GQNVLIADGE GLASPHLIEW ATRGRVDVLQ YDIIWPGFTH WXELGEKLDA DATA SEQUENCE HGLRSAPHCY GNAYGIYASG HLSAAVRNFE FVEYDDITIE GXDVSGYRIE DATA SEQUENCE NGEIHVPATP GFGIVFDDEL VTYLINRSGW SEGHHH 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.500 175.510 -0.017 0.000 1.280 4 N CA 0.000 53.085 53.050 0.059 0.000 0.885 4 N CB 0.000 38.525 38.487 0.064 0.000 1.341 5 I N 1.452 122.009 120.570 -0.021 0.000 2.371 5 I HA 0.232 4.397 4.170 -0.009 0.000 0.290 5 I C 0.486 176.540 176.117 -0.104 0.000 1.028 5 I CA -0.122 61.149 61.300 -0.047 0.000 1.345 5 I CB 0.981 38.971 38.000 -0.017 0.000 1.407 5 I HN 0.495 nan 8.210 nan 0.000 0.501 6 T N 1.358 115.819 114.554 -0.155 0.000 3.336 6 T HA 0.333 4.678 4.350 -0.009 0.000 0.384 6 T C 0.676 175.291 174.700 -0.142 0.000 1.704 6 T CA -0.775 61.189 62.100 -0.227 0.000 1.334 6 T CB 0.464 69.064 68.868 -0.446 0.000 1.131 6 T HN 0.776 nan 8.240 nan 0.000 0.684 7 G N 2.553 111.304 108.800 -0.081 0.000 3.574 7 G HA2 0.397 4.352 3.960 -0.009 0.000 0.262 7 G HA3 0.397 4.352 3.960 -0.009 0.000 0.262 7 G C 0.180 174.994 174.900 -0.143 0.000 1.231 7 G CA -0.576 44.472 45.100 -0.086 0.000 1.608 7 G HN 0.753 nan 8.290 nan 0.000 0.628 8 I N 0.540 120.998 120.570 -0.187 0.000 2.474 8 I HA 0.128 4.292 4.170 -0.009 0.000 0.287 8 I C 0.011 175.734 176.117 -0.656 0.000 1.048 8 I CA -0.737 60.365 61.300 -0.330 0.000 1.383 8 I CB 1.305 39.275 38.000 -0.051 0.000 1.412 8 I HN 0.063 nan 8.210 nan 0.000 0.531 9 Q N 3.669 122.607 119.800 -1.436 0.000 2.314 9 Q HA 0.100 4.434 4.340 -0.009 0.000 0.258 9 Q C 1.185 176.806 176.000 -0.632 0.000 0.954 9 Q CA -0.059 55.087 55.803 -1.095 0.000 0.890 9 Q CB 1.284 29.150 28.738 -1.452 0.000 1.210 9 Q HN 0.807 nan 8.270 nan 0.000 0.410 10 S N 0.872 116.372 115.700 -0.333 0.000 2.442 10 S HA -0.152 4.313 4.470 -0.009 0.000 0.236 10 S C 0.844 175.392 174.600 -0.087 0.000 1.007 10 S CA 1.339 59.442 58.200 -0.161 0.000 0.965 10 S CB 0.006 63.140 63.200 -0.110 0.000 0.773 10 S HN 0.696 nan 8.310 nan 0.000 0.504 11 D N -0.613 119.735 120.400 -0.086 0.000 2.323 11 D HA -0.077 4.558 4.640 -0.009 0.000 0.209 11 D C -0.207 176.209 176.300 0.193 0.000 0.973 11 D CA -0.233 53.795 54.000 0.047 0.000 0.874 11 D CB -0.596 40.247 40.800 0.071 0.000 0.930 11 D HN 0.430 nan 8.370 nan 0.000 0.521 12 W N 2.742 124.030 121.300 -0.020 0.000 2.692 12 W HA 0.290 4.945 4.660 -0.009 0.000 0.339 12 W C 0.459 176.912 176.519 -0.111 0.000 1.415 12 W CA -0.809 56.505 57.345 -0.053 0.000 1.389 12 W CB -0.495 28.931 29.460 -0.058 0.000 1.492 12 W HN -0.175 nan 8.180 nan 0.000 0.545 13 K N 1.142 121.597 120.400 0.092 0.000 2.281 13 K HA 0.527 4.842 4.320 -0.009 0.000 0.242 13 K C -0.637 175.923 176.600 -0.068 0.000 0.971 13 K CA -1.186 55.100 56.287 -0.001 0.000 0.834 13 K CB 2.068 34.578 32.500 0.017 0.000 1.181 13 K HN -0.095 nan 8.250 nan 0.000 0.435 14 V N 3.256 123.116 119.914 -0.091 0.000 2.390 14 V HA -0.024 4.091 4.120 -0.009 0.000 0.260 14 V C 0.771 176.846 176.094 -0.032 0.000 1.043 14 V CA 0.513 62.754 62.300 -0.097 0.000 1.047 14 V CB -0.115 31.648 31.823 -0.100 0.000 1.066 14 V HN 0.786 nan 8.190 nan 0.000 0.481 15 E N 3.184 123.379 120.200 -0.009 0.000 2.140 15 E HA 0.093 4.438 4.350 -0.009 0.000 0.191 15 E C 0.748 177.378 176.600 0.051 0.000 0.973 15 E CA 0.479 56.910 56.400 0.053 0.000 0.829 15 E CB 0.557 30.313 29.700 0.095 0.000 0.781 15 E HN 0.591 nan 8.360 nan 0.000 0.466 16 K N 0.638 121.058 120.400 0.033 0.000 2.542 16 K HA 0.415 4.730 4.320 -0.009 0.000 0.259 16 K C -1.779 174.827 176.600 0.010 0.000 0.932 16 K CA -0.417 55.876 56.287 0.010 0.000 0.820 16 K CB 1.673 34.176 32.500 0.006 0.000 1.345 16 K HN -0.114 nan 8.250 nan 0.000 0.432 17 I N 2.441 123.027 120.570 0.026 0.000 2.474 17 I HA 0.356 4.521 4.170 -0.009 0.000 0.294 17 I C -0.598 175.512 176.117 -0.012 0.000 1.005 17 I CA -0.617 60.703 61.300 0.033 0.000 1.113 17 I CB 2.095 40.177 38.000 0.138 0.000 1.289 17 I HN 0.524 nan 8.210 nan 0.000 0.436 18 E N 4.721 124.854 120.200 -0.112 0.000 2.288 18 E HA 0.552 4.896 4.350 -0.009 0.000 0.268 18 E C -1.649 174.743 176.600 -0.347 0.000 0.885 18 E CA -0.721 55.553 56.400 -0.211 0.000 0.767 18 E CB 3.161 32.775 29.700 -0.143 0.000 1.220 18 E HN 0.384 nan 8.360 nan 0.000 0.427 19 F N 1.587 121.069 119.950 -0.780 0.000 2.565 19 F HA 0.787 5.309 4.527 -0.008 0.000 0.313 19 F C -1.294 174.165 175.800 -0.568 0.000 1.091 19 F CA -0.378 57.117 58.000 -0.841 0.000 0.915 19 F CB 1.507 39.559 39.000 -1.579 0.000 1.208 19 F HN 0.576 nan 8.300 nan 0.000 0.453 20 A N 4.570 126.789 122.820 -1.003 0.000 2.599 20 A HA 0.624 4.939 4.320 -0.009 0.000 0.290 20 A C -1.917 175.250 177.584 -0.695 0.000 1.101 20 A CA -0.998 50.678 52.037 -0.602 0.000 0.674 20 A CB 1.692 20.524 19.000 -0.280 0.000 1.277 20 A HN 0.808 nan 8.150 nan 0.000 0.419 21 K N 0.916 121.130 120.400 -0.310 0.000 2.307 21 K HA 0.643 4.957 4.320 -0.009 0.000 0.263 21 K C -1.678 174.860 176.600 -0.103 0.000 0.973 21 K CA -0.525 55.645 56.287 -0.195 0.000 0.846 21 K CB 0.814 33.277 32.500 -0.061 0.000 1.100 21 K HN 0.417 nan 8.250 nan 0.000 0.438 22 L N 3.468 124.639 121.223 -0.086 0.000 2.307 22 L HA 0.407 4.742 4.340 -0.009 0.000 0.282 22 L C 0.388 177.239 176.870 -0.032 0.000 1.051 22 L CA -0.094 54.725 54.840 -0.035 0.000 0.804 22 L CB 1.456 43.512 42.059 -0.005 0.000 1.197 22 L HN 0.870 nan 8.230 nan 0.000 0.431 23 T N -0.009 114.532 114.554 -0.022 0.000 2.940 23 T HA 0.949 5.294 4.350 -0.009 0.000 0.288 23 T C -0.064 174.615 174.700 -0.035 0.000 1.033 23 T CA -0.032 62.052 62.100 -0.026 0.000 1.033 23 T CB 1.965 70.823 68.868 -0.015 0.000 1.079 23 T HN 0.760 nan 8.240 nan 0.000 0.496 24 G N 0.957 109.731 108.800 -0.043 0.000 2.753 24 G HA2 0.645 4.600 3.960 -0.009 0.000 0.303 24 G HA3 0.645 4.600 3.960 -0.009 0.000 0.303 24 G C -1.745 173.123 174.900 -0.052 0.000 1.242 24 G CA -0.820 44.250 45.100 -0.050 0.000 0.810 24 G HN 0.797 nan 8.290 nan 0.000 0.515 25 E N -0.272 119.894 120.200 -0.058 0.000 2.356 25 E HA 0.344 4.689 4.350 -0.009 0.000 0.275 25 E C -0.535 176.022 176.600 -0.072 0.000 0.904 25 E CA -0.782 55.584 56.400 -0.057 0.000 0.757 25 E CB 2.729 32.405 29.700 -0.040 0.000 1.232 25 E HN 0.674 nan 8.360 nan 0.000 0.442 26 R N 0.582 121.032 120.500 -0.083 0.000 2.637 26 R HA 0.507 4.842 4.340 -0.009 0.000 0.269 26 R C 0.781 177.053 176.300 -0.047 0.000 1.089 26 R CA -0.008 56.039 56.100 -0.088 0.000 1.177 26 R CB 0.332 30.564 30.300 -0.113 0.000 1.091 26 R HN 0.541 nan 8.270 nan 0.000 0.540 27 A N 0.903 123.705 122.820 -0.031 0.000 1.969 27 A HA -0.120 4.195 4.320 -0.009 0.000 0.218 27 A C 1.023 178.613 177.584 0.009 0.000 1.169 27 A CA 1.108 53.144 52.037 -0.001 0.000 0.635 27 A CB -0.241 18.773 19.000 0.023 0.000 0.810 27 A HN 0.725 nan 8.150 nan 0.000 0.445 28 R N -0.466 120.041 120.500 0.012 0.000 2.604 28 R HA 0.400 4.735 4.340 -0.009 0.000 0.281 28 R C -0.892 175.413 176.300 0.010 0.000 1.020 28 R CA -0.258 55.856 56.100 0.022 0.000 0.899 28 R CB 1.450 31.780 30.300 0.050 0.000 1.205 28 R HN 0.159 nan 8.270 nan 0.000 0.450 29 S N 2.377 118.080 115.700 0.004 0.000 2.544 29 S HA 0.209 4.674 4.470 -0.009 0.000 0.290 29 S C -0.151 174.450 174.600 0.000 0.000 1.276 29 S CA -0.044 58.152 58.200 -0.007 0.000 1.075 29 S CB 0.211 63.407 63.200 -0.007 0.000 0.849 29 S HN 0.587 nan 8.310 nan 0.000 0.494 30 A N 4.862 127.655 122.820 -0.044 0.000 2.320 30 A HA 0.649 4.964 4.320 -0.009 0.000 0.287 30 A C 0.905 178.463 177.584 -0.044 0.000 1.181 30 A CA -0.129 51.834 52.037 -0.125 0.000 0.831 30 A CB 0.303 19.030 19.000 -0.456 0.000 1.102 30 A HN 0.995 nan 8.150 nan 0.000 0.513 31 G N 0.672 109.520 108.800 0.080 0.000 2.494 31 G HA2 0.556 4.510 3.960 -0.009 0.000 0.270 31 G HA3 0.556 4.510 3.960 -0.009 0.000 0.270 31 G C 0.604 175.632 174.900 0.215 0.000 1.423 31 G CA -0.029 45.156 45.100 0.141 0.000 1.055 31 G HN 1.448 nan 8.290 nan 0.000 0.536 32 A N -0.212 122.678 122.820 0.116 0.000 2.448 32 A HA 0.440 4.754 4.320 -0.009 0.000 0.239 32 A C 0.658 178.116 177.584 -0.210 0.000 1.080 32 A CA 0.384 52.401 52.037 -0.032 0.000 0.779 32 A CB -0.093 18.715 19.000 -0.321 0.000 1.026 32 A HN 0.975 nan 8.150 nan 0.000 0.499 33 N N -0.298 118.269 118.700 -0.220 0.000 2.813 33 N HA 0.499 5.234 4.740 -0.009 0.000 0.320 33 N C 0.958 176.143 175.510 -0.542 0.000 1.315 33 N CA -0.056 52.603 53.050 -0.653 0.000 0.871 33 N CB 0.072 38.487 38.487 -0.121 0.000 1.241 33 N HN 0.436 nan 8.380 nan 0.000 0.602 34 G N -1.396 107.222 108.800 -0.302 0.000 2.534 34 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.217 34 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.217 34 G C 1.199 176.128 174.900 0.049 0.000 1.128 34 G CA 0.799 45.959 45.100 0.100 0.000 0.784 34 G HN 0.752 nan 8.290 nan 0.000 0.542 35 R N -0.560 119.959 120.500 0.031 0.000 2.257 35 R HA 0.412 4.747 4.340 -0.009 0.000 0.195 35 R C 1.158 177.486 176.300 0.047 0.000 0.921 35 R CA 0.079 56.184 56.100 0.010 0.000 1.069 35 R CB -0.210 30.102 30.300 0.020 0.000 1.115 35 R HN 0.437 nan 8.270 nan 0.000 0.571 36 I N -2.006 118.644 120.570 0.135 0.000 3.294 36 I HA 0.729 4.894 4.170 -0.009 0.000 0.311 36 I C 0.133 176.350 176.117 0.167 0.000 1.111 36 I CA -1.580 59.794 61.300 0.124 0.000 0.976 36 I CB 1.625 39.623 38.000 -0.003 0.000 1.260 36 I HN -0.028 nan 8.210 nan 0.000 0.474 37 G N 0.893 109.707 108.800 0.022 0.000 2.563 37 G HA2 0.433 4.388 3.960 -0.009 0.000 0.283 37 G HA3 0.433 4.388 3.960 -0.009 0.000 0.283 37 G C -0.197 174.590 174.900 -0.189 0.000 1.309 37 G CA -0.736 44.319 45.100 -0.074 0.000 1.022 37 G HN 0.555 nan 8.290 nan 0.000 0.501 38 V N 0.696 120.537 119.914 -0.121 0.000 2.678 38 V HA -0.080 4.035 4.120 -0.009 0.000 0.304 38 V C 1.263 177.276 176.094 -0.135 0.000 1.086 38 V CA 0.761 63.022 62.300 -0.065 0.000 1.246 38 V CB -0.051 31.753 31.823 -0.031 0.000 0.861 38 V HN 0.787 nan 8.190 nan 0.000 0.491 39 H N 2.755 121.785 119.070 -0.067 0.000 2.317 39 H HA 0.383 4.934 4.556 -0.008 0.000 0.304 39 H C 1.295 176.587 175.328 -0.059 0.000 1.067 39 H CA 1.154 57.166 56.048 -0.059 0.000 1.352 39 H CB -0.078 29.627 29.762 -0.096 0.000 1.398 39 H HN 1.064 nan 8.280 nan 0.000 0.510 40 G N -0.661 108.171 108.800 0.053 0.000 2.409 40 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.421 40 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.421 40 G C 0.131 175.021 174.900 -0.017 0.000 1.259 40 G CA -0.051 45.052 45.100 0.005 0.000 1.011 40 G HN 0.239 nan 8.290 nan 0.000 0.497 41 K N -0.521 119.864 120.400 -0.026 0.000 2.360 41 K HA 0.362 4.676 4.320 -0.009 0.000 0.196 41 K C 1.105 177.675 176.600 -0.050 0.000 1.049 41 K CA 0.718 56.982 56.287 -0.038 0.000 1.049 41 K CB 0.205 32.689 32.500 -0.027 0.000 0.881 41 K HN 0.518 nan 8.250 nan 0.000 0.542 42 S N 0.680 116.355 115.700 -0.042 0.000 2.499 42 S HA 0.237 4.702 4.470 -0.009 0.000 0.275 42 S C -0.536 174.028 174.600 -0.060 0.000 1.257 42 S CA -0.609 57.566 58.200 -0.042 0.000 1.050 42 S CB 0.210 63.395 63.200 -0.026 0.000 0.937 42 S HN 0.236 nan 8.310 nan 0.000 0.490 43 C N 3.989 123.249 119.300 -0.067 0.000 2.498 43 C HA 0.849 5.304 4.460 -0.009 0.000 0.316 43 C C 0.313 175.268 174.990 -0.057 0.000 1.209 43 C CA -0.784 58.185 59.018 -0.082 0.000 1.518 43 C CB 0.866 28.538 27.740 -0.115 0.000 2.147 43 C HN 0.967 nan 8.230 nan 0.000 0.483 44 T N -0.470 114.055 114.554 -0.049 0.000 2.916 44 T HA 0.844 5.189 4.350 -0.009 0.000 0.292 44 T C -1.189 173.490 174.700 -0.035 0.000 1.055 44 T CA -0.604 61.475 62.100 -0.035 0.000 1.009 44 T CB 1.563 70.421 68.868 -0.017 0.000 1.118 44 T HN 0.450 nan 8.240 nan 0.000 0.497 45 V N 2.010 121.900 119.914 -0.040 0.000 2.559 45 V HA 0.299 4.414 4.120 -0.009 0.000 0.289 45 V C -1.226 174.803 176.094 -0.109 0.000 1.036 45 V CA -0.978 61.295 62.300 -0.046 0.000 0.887 45 V CB 1.538 33.356 31.823 -0.008 0.000 1.022 45 V HN 0.987 nan 8.190 nan 0.000 0.442 46 D N 5.001 125.325 120.400 -0.127 0.000 2.425 46 D HA 0.370 5.005 4.640 -0.009 0.000 0.247 46 D C -0.169 175.896 176.300 -0.391 0.000 1.147 46 D CA 0.339 54.169 54.000 -0.285 0.000 0.879 46 D CB 1.054 41.806 40.800 -0.080 0.000 1.179 46 D HN 0.174 nan 8.370 nan 0.000 0.456 47 I N 1.173 121.379 120.570 -0.607 0.000 2.608 47 I HA 0.519 4.684 4.170 -0.009 0.000 0.295 47 I C -0.114 175.660 176.117 -0.571 0.000 1.049 47 I CA -0.976 60.029 61.300 -0.493 0.000 1.063 47 I CB 1.621 39.417 38.000 -0.339 0.000 1.248 47 I HN 0.281 nan 8.210 nan 0.000 0.424 48 A N 6.099 128.707 122.820 -0.354 0.000 2.330 48 A HA 0.739 5.053 4.320 -0.009 0.000 0.327 48 A C -0.298 177.122 177.584 -0.273 0.000 1.155 48 A CA -0.706 51.177 52.037 -0.256 0.000 0.803 48 A CB 1.257 20.198 19.000 -0.099 0.000 1.208 48 A HN 0.757 nan 8.150 nan 0.000 0.477 49 R N 2.410 122.732 120.500 -0.298 0.000 2.338 49 R HA 0.662 4.997 4.340 -0.009 0.000 0.317 49 R C -1.280 174.871 176.300 -0.249 0.000 0.968 49 R CA -0.370 55.466 56.100 -0.440 0.000 0.849 49 R CB 0.774 30.768 30.300 -0.509 0.000 1.128 49 R HN 0.760 nan 8.270 nan 0.000 0.448 50 I N 2.722 123.168 120.570 -0.206 0.000 2.493 50 I HA 0.380 4.544 4.170 -0.009 0.000 0.298 50 I C -0.981 175.107 176.117 -0.048 0.000 0.998 50 I CA -0.429 60.818 61.300 -0.088 0.000 1.137 50 I CB 2.309 40.275 38.000 -0.056 0.000 1.310 50 I HN 0.616 nan 8.210 nan 0.000 0.445 51 T N 7.868 122.415 114.554 -0.011 0.000 2.809 51 T HA 0.601 4.946 4.350 -0.009 0.000 0.284 51 T C -0.550 174.142 174.700 -0.013 0.000 0.992 51 T CA -0.254 61.877 62.100 0.052 0.000 0.957 51 T CB 0.750 69.710 68.868 0.153 0.000 0.942 51 T HN 0.298 nan 8.240 nan 0.000 0.439 52 I N 2.042 122.598 120.570 -0.024 0.000 2.533 52 I HA 0.337 4.501 4.170 -0.009 0.000 0.290 52 I C -0.099 176.038 176.117 0.034 0.000 1.056 52 I CA -0.905 60.262 61.300 -0.221 0.000 1.057 52 I CB 1.996 39.435 38.000 -0.935 0.000 1.240 52 I HN 0.575 nan 8.210 nan 0.000 0.423 53 D N 4.898 125.275 120.400 -0.038 0.000 2.704 53 D HA -0.199 4.436 4.640 -0.009 0.000 0.232 53 D C 1.178 177.476 176.300 -0.004 0.000 1.183 53 D CA 1.711 55.678 54.000 -0.055 0.000 0.647 53 D CB -0.633 39.944 40.800 -0.370 0.000 1.013 53 D HN 1.111 nan 8.370 nan 0.000 0.415 54 G N -0.192 108.632 108.800 0.039 0.000 2.328 54 G HA2 -0.414 3.541 3.960 -0.009 0.000 0.256 54 G HA3 -0.414 3.541 3.960 -0.009 0.000 0.256 54 G C 0.291 175.201 174.900 0.018 0.000 1.014 54 G CA 0.787 45.908 45.100 0.036 0.000 0.620 54 G HN 0.796 nan 8.290 nan 0.000 0.530 55 Q N 1.302 121.138 119.800 0.061 0.000 2.230 55 Q HA 0.606 4.941 4.340 -0.009 0.000 0.253 55 Q C 0.540 176.593 176.000 0.088 0.000 0.919 55 Q CA 0.102 55.887 55.803 -0.030 0.000 0.908 55 Q CB 1.081 29.651 28.738 -0.279 0.000 1.245 55 Q HN 0.516 nan 8.270 nan 0.000 0.437 56 T N -0.023 114.472 114.554 -0.098 0.000 2.929 56 T HA 0.849 5.194 4.350 -0.009 0.000 0.284 56 T C 0.019 174.687 174.700 -0.052 0.000 1.014 56 T CA -0.392 61.651 62.100 -0.094 0.000 1.051 56 T CB 1.578 70.245 68.868 -0.334 0.000 1.028 56 T HN 0.641 nan 8.240 nan 0.000 0.485 57 G N 0.516 109.309 108.800 -0.012 0.000 2.667 57 G HA2 0.599 4.554 3.960 -0.009 0.000 0.298 57 G HA3 0.599 4.554 3.960 -0.009 0.000 0.298 57 G C -2.154 172.651 174.900 -0.159 0.000 1.377 57 G CA -0.812 44.309 45.100 0.035 0.000 0.964 57 G HN 0.664 nan 8.290 nan 0.000 0.493 58 Y N -0.260 120.009 120.300 -0.051 0.000 2.393 58 Y HA 0.741 5.286 4.550 -0.008 0.000 0.341 58 Y C 0.702 176.455 175.900 -0.245 0.000 0.988 58 Y CA 0.099 58.005 58.100 -0.323 0.000 1.078 58 Y CB 2.874 40.884 38.460 -0.750 0.000 1.203 58 Y HN 0.943 nan 8.280 nan 0.000 0.453 59 G N 0.326 108.987 108.800 -0.232 0.000 2.523 59 G HA2 0.351 4.305 3.960 -0.009 0.000 0.291 59 G HA3 0.351 4.305 3.960 -0.009 0.000 0.291 59 G C -1.288 173.258 174.900 -0.590 0.000 1.450 59 G CA -0.936 43.921 45.100 -0.405 0.000 0.790 59 G HN 0.592 nan 8.290 nan 0.000 0.496 60 S N -0.735 114.313 115.700 -1.087 0.000 2.558 60 S HA 0.451 4.916 4.470 -0.009 0.000 0.287 60 S C 0.378 174.875 174.600 -0.172 0.000 1.321 60 S CA 1.081 58.910 58.200 -0.619 0.000 1.048 60 S CB 0.796 63.628 63.200 -0.613 0.000 0.844 60 S HN 1.951 nan 8.310 nan 0.000 0.512 61 S N 3.491 119.145 115.700 -0.077 0.000 2.626 61 S HA 0.553 5.017 4.470 -0.009 0.000 0.275 61 S C -0.830 173.841 174.600 0.119 0.000 1.175 61 S CA -0.798 57.427 58.200 0.042 0.000 0.982 61 S CB 0.202 63.430 63.200 0.048 0.000 1.093 61 S HN 0.982 nan 8.310 nan 0.000 0.472 62 I N 1.142 121.770 120.570 0.096 0.000 2.892 62 I HA 0.721 4.885 4.170 -0.009 0.000 0.306 62 I C -0.082 176.101 176.117 0.109 0.000 1.078 62 I CA -0.785 60.593 61.300 0.130 0.000 1.032 62 I CB 1.675 39.736 38.000 0.102 0.000 1.229 62 I HN 0.951 nan 8.210 nan 0.000 0.435 66 P HA -0.086 nan 4.420 nan 0.000 0.216 66 P C 1.223 178.328 177.300 -0.325 0.000 1.153 66 P CA 1.429 63.867 63.100 -1.103 0.000 0.858 66 P CB 0.073 31.122 31.700 -1.085 0.000 0.789 67 E N -1.455 118.614 120.200 -0.218 0.000 2.023 67 E HA -0.206 4.139 4.350 -0.009 0.000 0.196 67 E C 1.801 178.423 176.600 0.037 0.000 1.003 67 E CA 1.159 57.513 56.400 -0.075 0.000 0.809 67 E CB -1.459 28.201 29.700 -0.068 0.000 0.755 67 E HN 0.304 nan 8.360 nan 0.000 0.449 68 W N 1.386 122.634 121.300 -0.087 0.000 2.290 68 W HA -0.344 4.311 4.660 -0.009 0.000 0.323 68 W C 2.428 178.968 176.519 0.035 0.000 1.260 68 W CA 2.989 60.326 57.345 -0.013 0.000 1.266 68 W CB -0.476 28.988 29.460 0.007 0.000 1.149 68 W HN 0.116 nan 8.180 nan 0.000 0.482 69 A N -0.388 122.740 122.820 0.512 0.000 1.972 69 A HA -0.269 4.046 4.320 -0.009 0.000 0.219 69 A C 1.874 179.530 177.584 0.119 0.000 1.169 69 A CA 1.966 54.249 52.037 0.409 0.000 0.635 69 A CB -1.055 18.273 19.000 0.546 0.000 0.810 69 A HN 0.562 nan 8.150 nan 0.000 0.446 70 E N -0.137 120.096 120.200 0.055 0.000 2.085 70 E HA -0.249 4.096 4.350 -0.009 0.000 0.194 70 E C 1.017 177.592 176.600 -0.041 0.000 0.994 70 E CA 1.544 57.946 56.400 0.002 0.000 0.801 70 E CB -0.095 29.592 29.700 -0.022 0.000 0.743 70 E HN 0.580 nan 8.360 nan 0.000 0.453 71 D N -0.574 119.765 120.400 -0.102 0.000 2.312 71 D HA -0.082 4.553 4.640 -0.009 0.000 0.211 71 D C 1.758 177.962 176.300 -0.161 0.000 0.964 71 D CA 0.411 54.328 54.000 -0.139 0.000 0.877 71 D CB 0.209 40.891 40.800 -0.197 0.000 0.924 71 D HN 0.106 nan 8.370 nan 0.000 0.515 72 V N 1.020 120.819 119.914 -0.192 0.000 2.788 72 V HA -0.049 4.066 4.120 -0.009 0.000 0.251 72 V C 1.122 177.160 176.094 -0.094 0.000 1.068 72 V CA 0.229 62.421 62.300 -0.180 0.000 1.090 72 V CB 0.001 31.691 31.823 -0.222 0.000 0.710 72 V HN 0.147 nan 8.190 nan 0.000 0.467 73 I N 1.727 122.271 120.570 -0.044 0.000 2.752 73 I HA 0.168 4.332 4.170 -0.009 0.000 0.289 73 I C 1.565 177.670 176.117 -0.021 0.000 1.197 73 I CA 1.706 62.995 61.300 -0.017 0.000 1.432 73 I CB -0.453 37.554 38.000 0.012 0.000 1.359 73 I HN 0.483 nan 8.210 nan 0.000 0.571 74 G N 6.199 114.989 108.800 -0.017 0.000 2.176 74 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.253 74 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.253 74 G C 0.581 175.465 174.900 -0.026 0.000 0.979 74 G CA -0.285 44.810 45.100 -0.009 0.000 0.641 74 G HN 0.581 nan 8.290 nan 0.000 0.530 75 R N 0.531 120.998 120.500 -0.055 0.000 2.539 75 R HA 0.512 4.846 4.340 -0.009 0.000 0.275 75 R C 0.761 177.019 176.300 -0.070 0.000 1.077 75 R CA -0.490 55.569 56.100 -0.068 0.000 1.097 75 R CB 0.539 30.774 30.300 -0.110 0.000 1.018 75 R HN 0.307 nan 8.270 nan 0.000 0.483 76 R N 1.733 122.204 120.500 -0.048 0.000 2.543 76 R HA -0.021 4.313 4.340 -0.009 0.000 0.277 76 R C 1.229 177.500 176.300 -0.049 0.000 1.074 76 R CA -0.459 55.624 56.100 -0.028 0.000 1.076 76 R CB 0.394 30.688 30.300 -0.010 0.000 0.993 76 R HN 0.435 nan 8.270 nan 0.000 0.459 77 L N 3.829 125.037 121.223 -0.024 0.000 2.042 77 L HA -0.178 4.156 4.340 -0.009 0.000 0.210 77 L C 1.777 178.718 176.870 0.118 0.000 1.076 77 L CA 1.692 56.524 54.840 -0.013 0.000 0.749 77 L CB -0.449 41.610 42.059 0.000 0.000 0.893 77 L HN 0.712 nan 8.230 nan 0.000 0.432 78 L N -0.608 120.681 121.223 0.111 0.000 2.081 78 L HA -0.265 4.070 4.340 -0.009 0.000 0.212 78 L C 1.855 178.821 176.870 0.160 0.000 1.080 78 L CA 1.583 56.511 54.840 0.146 0.000 0.754 78 L CB -0.713 41.365 42.059 0.033 0.000 0.893 78 L HN 0.343 nan 8.230 nan 0.000 0.433 79 D N -0.446 119.989 120.400 0.059 0.000 2.348 79 D HA -0.081 4.554 4.640 -0.009 0.000 0.216 79 D C 2.200 178.514 176.300 0.023 0.000 0.970 79 D CA 0.687 54.712 54.000 0.041 0.000 0.889 79 D CB 0.091 40.893 40.800 0.003 0.000 0.912 79 D HN 0.337 nan 8.370 nan 0.000 0.524 80 L N -0.866 120.297 121.223 -0.100 0.000 2.209 80 L HA 0.059 4.393 4.340 -0.009 0.000 0.207 80 L C 0.585 177.359 176.870 -0.159 0.000 1.094 80 L CA 0.296 54.914 54.840 -0.370 0.000 0.790 80 L CB -0.129 41.499 42.059 -0.718 0.000 0.932 80 L HN -0.101 nan 8.230 nan 0.000 0.447 81 F N 0.673 120.655 119.950 0.053 0.000 2.370 81 F HA 0.167 4.688 4.527 -0.009 0.000 0.324 81 F C 0.748 176.600 175.800 0.088 0.000 1.116 81 F CA -1.287 56.766 58.000 0.088 0.000 1.123 81 F CB 0.499 39.534 39.000 0.059 0.000 1.238 81 F HN -0.006 nan 8.300 nan 0.000 0.536 82 D N -0.982 119.588 120.400 0.284 0.000 2.529 82 D HA 0.146 4.781 4.640 -0.009 0.000 0.273 82 D C -0.225 176.169 176.300 0.157 0.000 1.197 82 D CA -0.737 53.371 54.000 0.180 0.000 1.070 82 D CB 0.226 41.105 40.800 0.132 0.000 1.134 82 D HN 0.560 nan 8.370 nan 0.000 0.590 83 D N -1.823 118.637 120.400 0.100 0.000 2.332 83 D HA 0.062 4.697 4.640 -0.009 0.000 0.244 83 D C 1.073 177.408 176.300 0.058 0.000 1.136 83 D CA 0.023 54.063 54.000 0.067 0.000 0.884 83 D CB 0.006 40.835 40.800 0.048 0.000 0.906 83 D HN 0.177 nan 8.370 nan 0.000 0.520 84 R N -0.441 120.106 120.500 0.078 0.000 2.394 84 R HA 0.265 4.600 4.340 -0.009 0.000 0.220 84 R C 0.919 177.263 176.300 0.074 0.000 0.887 84 R CA 0.530 56.670 56.100 0.066 0.000 1.034 84 R CB 1.018 31.357 30.300 0.066 0.000 1.179 84 R HN 0.296 nan 8.270 nan 0.000 0.561 85 G N 1.836 110.699 108.800 0.106 0.000 2.143 85 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.175 85 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.175 85 G C -0.265 174.797 174.900 0.269 0.000 1.004 85 G CA -0.548 44.608 45.100 0.094 0.000 0.671 85 G HN 0.136 nan 8.290 nan 0.000 0.512 86 R N -0.371 120.316 120.500 0.311 0.000 2.346 86 R HA 0.619 4.953 4.340 -0.009 0.000 0.311 86 R C 0.043 176.545 176.300 0.336 0.000 0.983 86 R CA -0.918 55.368 56.100 0.311 0.000 0.880 86 R CB 1.720 32.128 30.300 0.180 0.000 1.100 86 R HN 0.165 nan 8.270 nan 0.000 0.453 87 L N 3.668 125.023 121.223 0.220 0.000 2.477 87 L HA 0.103 4.437 4.340 -0.009 0.000 0.272 87 L C 0.182 177.098 176.870 0.077 0.000 1.157 87 L CA 0.435 55.235 54.840 -0.066 0.000 0.889 87 L CB 0.203 42.179 42.059 -0.139 0.000 1.158 87 L HN 0.456 nan 8.230 nan 0.000 0.473 88 R N 3.595 124.170 120.500 0.125 0.000 2.697 88 R HA -0.059 4.275 4.340 -0.009 0.000 0.265 88 R C 1.348 177.679 176.300 0.052 0.000 1.009 88 R CA 0.712 56.878 56.100 0.109 0.000 1.099 88 R CB 0.291 30.663 30.300 0.120 0.000 0.965 88 R HN 0.829 nan 8.270 nan 0.000 0.428 89 E N 2.195 122.406 120.200 0.017 0.000 2.108 89 E HA -0.331 4.013 4.350 -0.009 0.000 0.203 89 E C 1.674 178.268 176.600 -0.010 0.000 1.022 89 E CA 1.713 58.126 56.400 0.020 0.000 0.823 89 E CB -0.340 29.370 29.700 0.017 0.000 0.744 89 E HN 0.697 nan 8.360 nan 0.000 0.456 90 A N 0.435 123.165 122.820 -0.149 0.000 2.024 90 A HA -0.163 4.152 4.320 -0.009 0.000 0.220 90 A C 1.404 178.961 177.584 -0.045 0.000 1.164 90 A CA 1.449 53.362 52.037 -0.206 0.000 0.643 90 A CB -0.685 18.009 19.000 -0.510 0.000 0.806 90 A HN 0.469 nan 8.150 nan 0.000 0.451 91 Y N -1.263 119.167 120.300 0.216 0.000 2.458 91 Y HA 0.224 4.769 4.550 -0.009 0.000 0.256 91 Y C 2.228 178.221 175.900 0.154 0.000 1.159 91 Y CA -0.168 58.095 58.100 0.272 0.000 1.261 91 Y CB -0.090 38.440 38.460 0.116 0.000 1.119 91 Y HN 0.203 nan 8.280 nan 0.000 0.524 92 R N 0.122 120.744 120.500 0.204 0.000 2.062 92 R HA -0.064 4.271 4.340 -0.009 0.000 0.231 92 R C 1.841 178.200 176.300 0.098 0.000 1.136 92 R CA 1.508 57.687 56.100 0.131 0.000 0.948 92 R CB -0.471 29.902 30.300 0.121 0.000 0.845 92 R HN 0.300 nan 8.270 nan 0.000 0.430 93 L N 0.366 121.635 121.223 0.076 0.000 2.056 93 L HA -0.170 4.165 4.340 -0.009 0.000 0.207 93 L C 2.314 179.190 176.870 0.009 0.000 1.078 93 L CA 1.283 56.150 54.840 0.046 0.000 0.749 93 L CB -0.351 41.688 42.059 -0.033 0.000 0.901 93 L HN 0.152 nan 8.230 nan 0.000 0.433 94 Q N -0.346 119.398 119.800 -0.093 0.000 2.096 94 Q HA -0.005 4.330 4.340 -0.009 0.000 0.197 94 Q C 1.847 177.841 176.000 -0.009 0.000 0.964 94 Q CA 1.232 56.906 55.803 -0.215 0.000 0.838 94 Q CB 0.158 28.364 28.738 -0.888 0.000 0.906 94 Q HN 0.408 nan 8.270 nan 0.000 0.444 95 L N 0.023 121.305 121.223 0.099 0.000 2.966 95 L HA 0.143 4.478 4.340 -0.009 0.000 0.262 95 L C 1.753 178.672 176.870 0.081 0.000 1.165 95 L CA 0.010 54.925 54.840 0.126 0.000 0.978 95 L CB 0.149 42.335 42.059 0.210 0.000 1.337 95 L HN 0.307 nan 8.230 nan 0.000 0.563 96 E N 0.402 120.627 120.200 0.042 0.000 2.058 96 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 96 E C 1.629 178.190 176.600 -0.065 0.000 0.997 96 E CA 1.642 58.011 56.400 -0.052 0.000 0.801 96 E CB -0.413 29.210 29.700 -0.128 0.000 0.746 96 E HN 0.399 nan 8.360 nan 0.000 0.450 97 Y N 1.456 121.826 120.300 0.117 0.000 2.133 97 Y HA -0.017 4.527 4.550 -0.010 0.000 0.287 97 Y C -0.421 175.587 175.900 0.181 0.000 1.134 97 Y CA 1.025 59.200 58.100 0.126 0.000 1.133 97 Y CB -1.581 36.850 38.460 -0.047 0.000 0.987 97 Y HN 0.167 nan 8.280 nan 0.000 0.502 98 P HA -0.192 nan 4.420 nan 0.000 0.216 98 P C 1.858 179.276 177.300 0.196 0.000 1.154 98 P CA 1.810 64.988 63.100 0.130 0.000 0.865 98 P CB -0.029 31.690 31.700 0.033 0.000 0.789 99 V N -0.967 119.049 119.914 0.169 0.000 2.323 99 V HA -0.187 3.928 4.120 -0.009 0.000 0.244 99 V C 2.486 178.746 176.094 0.277 0.000 1.041 99 V CA 1.533 63.937 62.300 0.174 0.000 1.025 99 V CB -1.174 30.692 31.823 0.071 0.000 0.656 99 V HN 0.037 nan 8.190 nan 0.000 0.451 100 L N 0.017 121.389 121.223 0.247 0.000 2.046 100 L HA -0.200 4.135 4.340 -0.009 0.000 0.208 100 L C 2.343 179.280 176.870 0.112 0.000 1.077 100 L CA 1.995 56.938 54.840 0.171 0.000 0.747 100 L CB -0.602 41.513 42.059 0.095 0.000 0.896 100 L HN 0.400 nan 8.230 nan 0.000 0.432 101 D N -0.795 119.800 120.400 0.325 0.000 2.097 101 D HA -0.273 4.361 4.640 -0.009 0.000 0.195 101 D C 1.941 178.339 176.300 0.162 0.000 0.989 101 D CA 1.203 55.355 54.000 0.253 0.000 0.827 101 D CB -0.158 40.923 40.800 0.469 0.000 0.966 101 D HN 0.289 nan 8.370 nan 0.000 0.456 102 W N 0.795 122.123 121.300 0.048 0.000 2.302 102 W HA -0.239 4.417 4.660 -0.007 0.000 0.320 102 W C 2.068 178.573 176.519 -0.023 0.000 1.241 102 W CA 1.721 59.060 57.345 -0.010 0.000 1.264 102 W CB -0.486 28.963 29.460 -0.017 0.000 1.154 102 W HN 0.046 nan 8.180 nan 0.000 0.483 103 L N 0.090 121.559 121.223 0.411 0.000 2.079 103 L HA -0.148 4.186 4.340 -0.009 0.000 0.210 103 L C 2.688 179.546 176.870 -0.021 0.000 1.081 103 L CA 1.572 56.591 54.840 0.298 0.000 0.752 103 L CB -1.442 40.802 42.059 0.309 0.000 0.896 103 L HN 0.256 nan 8.230 nan 0.000 0.433 104 G N -1.368 107.387 108.800 -0.075 0.000 2.394 104 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.215 104 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.215 104 G C 1.466 176.260 174.900 -0.177 0.000 1.165 104 G CA 0.081 45.095 45.100 -0.143 0.000 0.784 104 G HN 0.248 nan 8.290 nan 0.000 0.535 105 Q N 0.353 120.023 119.800 -0.217 0.000 2.061 105 Q HA -0.143 4.191 4.340 -0.009 0.000 0.204 105 Q C 2.548 178.315 176.000 -0.387 0.000 0.984 105 Q CA 1.653 57.287 55.803 -0.281 0.000 0.846 105 Q CB -0.409 28.133 28.738 -0.327 0.000 0.902 105 Q HN 0.485 nan 8.270 nan 0.000 0.421 106 R N 1.012 121.155 120.500 -0.596 0.000 2.119 106 R HA -0.050 4.284 4.340 -0.009 0.000 0.222 106 R C 1.717 177.835 176.300 -0.303 0.000 1.088 106 R CA 1.366 57.082 56.100 -0.639 0.000 0.984 106 R CB -0.067 29.515 30.300 -1.196 0.000 0.884 106 R HN 0.283 nan 8.270 nan 0.000 0.447 107 Q N -0.762 118.919 119.800 -0.199 0.000 2.392 107 Q HA 0.222 4.556 4.340 -0.009 0.000 0.203 107 Q C 0.417 176.360 176.000 -0.095 0.000 0.917 107 Q CA 0.449 56.198 55.803 -0.090 0.000 0.939 107 Q CB 0.683 29.400 28.738 -0.036 0.000 1.063 107 Q HN 0.545 nan 8.270 nan 0.000 0.516 108 G N 1.948 110.671 108.800 -0.128 0.000 2.249 108 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.273 108 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.273 108 G C -0.304 174.534 174.900 -0.104 0.000 1.036 108 G CA 0.417 45.453 45.100 -0.108 0.000 0.824 108 G HN 0.177 nan 8.290 nan 0.000 0.504 109 K N 0.439 120.765 120.400 -0.123 0.000 2.371 109 K HA 0.505 4.820 4.320 -0.009 0.000 0.251 109 K C -2.614 173.869 176.600 -0.195 0.000 0.934 109 K CA -2.246 53.952 56.287 -0.148 0.000 0.798 109 K CB 3.041 35.465 32.500 -0.127 0.000 1.204 109 K HN -0.013 nan 8.250 nan 0.000 0.427 110 P HA -0.004 nan 4.420 nan 0.000 0.276 110 P C 0.928 178.016 177.300 -0.354 0.000 1.235 110 P CA -0.212 62.688 63.100 -0.333 0.000 0.772 110 P CB 0.997 32.306 31.700 -0.652 0.000 0.871 111 V N 3.344 123.105 119.914 -0.255 0.000 2.428 111 V HA -0.311 3.804 4.120 -0.009 0.000 0.255 111 V C 2.254 178.422 176.094 0.123 0.000 1.080 111 V CA 2.575 64.737 62.300 -0.230 0.000 1.083 111 V CB -1.909 29.397 31.823 -0.861 0.000 0.665 111 V HN 0.625 nan 8.190 nan 0.000 0.461 112 Y N 0.184 120.703 120.300 0.366 0.000 2.293 112 Y HA -0.124 4.421 4.550 -0.009 0.000 0.291 112 Y C 2.095 178.049 175.900 0.089 0.000 1.137 112 Y CA 1.378 59.589 58.100 0.185 0.000 1.202 112 Y CB -0.995 37.447 38.460 -0.030 0.000 0.990 112 Y HN 0.216 nan 8.280 nan 0.000 0.537 113 D N 0.860 121.120 120.400 -0.233 0.000 2.178 113 D HA -0.103 4.532 4.640 -0.009 0.000 0.202 113 D C 2.198 178.487 176.300 -0.019 0.000 0.974 113 D CA 1.088 55.023 54.000 -0.108 0.000 0.841 113 D CB -0.133 40.519 40.800 -0.246 0.000 0.953 113 D HN 0.413 nan 8.370 nan 0.000 0.478 114 L N 0.465 121.673 121.223 -0.025 0.000 2.027 114 L HA -0.101 4.233 4.340 -0.009 0.000 0.206 114 L C 2.347 179.276 176.870 0.097 0.000 1.074 114 L CA 1.069 55.924 54.840 0.026 0.000 0.745 114 L CB -0.461 41.602 42.059 0.007 0.000 0.898 114 L HN 0.043 nan 8.230 nan 0.000 0.433 115 V N -3.927 116.089 119.914 0.170 0.000 3.647 115 V HA 0.039 4.154 4.120 -0.009 0.000 0.279 115 V C 2.292 178.499 176.094 0.189 0.000 1.314 115 V CA 0.739 63.177 62.300 0.229 0.000 1.125 115 V CB 0.055 32.118 31.823 0.400 0.000 0.907 115 V HN 0.428 nan 8.190 nan 0.000 0.434 116 S N 0.961 116.758 115.700 0.162 0.000 2.402 116 S HA 0.122 4.587 4.470 -0.009 0.000 0.229 116 S C 2.009 176.673 174.600 0.108 0.000 1.021 116 S CA 1.191 59.471 58.200 0.133 0.000 0.974 116 S CB -0.817 62.460 63.200 0.129 0.000 0.800 116 S HN 1.902 nan 8.310 nan 0.000 0.484 117 G N 1.471 110.332 108.800 0.102 0.000 2.168 117 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.257 117 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.257 117 G C 0.286 175.249 174.900 0.104 0.000 0.997 117 G CA 0.269 45.426 45.100 0.095 0.000 0.708 117 G HN 1.382 nan 8.290 nan 0.000 0.520 118 A N 0.378 123.247 122.820 0.083 0.000 2.531 118 A HA 0.496 4.811 4.320 -0.009 0.000 0.236 118 A C 1.331 178.960 177.584 0.075 0.000 1.062 118 A CA 1.188 53.255 52.037 0.049 0.000 0.760 118 A CB 0.049 19.051 19.000 0.004 0.000 0.995 118 A HN 1.222 nan 8.150 nan 0.000 0.501 119 H N 1.558 120.642 119.070 0.023 0.000 2.695 119 H HA 0.295 4.848 4.556 -0.006 0.000 0.267 119 H C 0.164 175.501 175.328 0.015 0.000 0.973 119 H CA -0.125 55.933 56.048 0.018 0.000 1.223 119 H CB -0.259 29.512 29.762 0.015 0.000 1.442 119 H HN 0.463 nan 8.280 nan 0.000 0.478 120 L N 1.975 122.860 121.223 -0.565 0.000 2.466 120 L HA 0.119 4.454 4.340 -0.009 0.000 0.257 120 L C 0.855 177.644 176.870 -0.136 0.000 1.189 120 L CA -0.325 54.328 54.840 -0.313 0.000 0.813 120 L CB 1.046 42.884 42.059 -0.367 0.000 1.118 120 L HN 0.215 nan 8.230 nan 0.000 0.471 121 E N 0.623 120.777 120.200 -0.077 0.000 2.415 121 E HA 0.033 4.378 4.350 -0.009 0.000 0.263 121 E C -0.410 176.169 176.600 -0.034 0.000 0.995 121 E CA -0.463 55.913 56.400 -0.040 0.000 0.915 121 E CB 0.692 30.377 29.700 -0.025 0.000 0.951 121 E HN 0.611 nan 8.360 nan 0.000 0.449 122 T N 1.330 115.874 114.554 -0.016 0.000 2.701 122 T HA 0.434 4.779 4.350 -0.009 0.000 0.303 122 T C 1.093 175.794 174.700 0.003 0.000 1.030 122 T CA -0.075 62.027 62.100 0.004 0.000 1.010 122 T CB 1.211 70.085 68.868 0.010 0.000 1.007 122 T HN 0.720 nan 8.240 nan 0.000 0.532 123 G N -0.546 108.265 108.800 0.018 0.000 3.134 123 G HA2 0.206 4.161 3.960 -0.009 0.000 0.195 123 G HA3 0.206 4.161 3.960 -0.009 0.000 0.195 123 G C 0.271 175.177 174.900 0.010 0.000 1.054 123 G CA -0.064 45.042 45.100 0.010 0.000 0.828 123 G HN 1.273 nan 8.290 nan 0.000 0.462 124 A N 1.163 123.984 122.820 0.001 0.000 2.440 124 A HA 0.665 4.979 4.320 -0.009 0.000 0.251 124 A C 0.823 178.394 177.584 -0.023 0.000 1.089 124 A CA 0.868 52.895 52.037 -0.017 0.000 0.779 124 A CB 0.292 19.271 19.000 -0.035 0.000 1.022 124 A HN 1.107 nan 8.150 nan 0.000 0.492 125 S N 1.159 116.836 115.700 -0.039 0.000 2.562 125 S HA 0.273 4.737 4.470 -0.009 0.000 0.281 125 S C -0.029 174.462 174.600 -0.182 0.000 1.333 125 S CA -0.375 57.785 58.200 -0.067 0.000 1.052 125 S CB 0.562 63.742 63.200 -0.034 0.000 0.884 125 S HN 0.653 nan 8.310 nan 0.000 0.506 126 L N 4.582 125.610 121.223 -0.326 0.000 2.315 126 L HA 0.440 4.774 4.340 -0.009 0.000 0.283 126 L C -0.973 175.655 176.870 -0.404 0.000 1.089 126 L CA 0.213 54.746 54.840 -0.512 0.000 0.833 126 L CB 0.373 41.796 42.059 -1.061 0.000 1.170 126 L HN 0.453 nan 8.230 nan 0.000 0.442 127 V N 6.162 125.851 119.914 -0.375 0.000 2.482 127 V HA 0.487 4.602 4.120 -0.009 0.000 0.295 127 V C -0.570 175.337 176.094 -0.312 0.000 1.026 127 V CA -0.669 61.372 62.300 -0.432 0.000 0.856 127 V CB 1.870 33.376 31.823 -0.529 0.000 1.001 127 V HN 0.471 nan 8.190 nan 0.000 0.424 128 V N 6.807 126.571 119.914 -0.250 0.000 2.495 128 V HA 0.510 4.625 4.120 -0.009 0.000 0.298 128 V C -2.297 173.760 176.094 -0.063 0.000 1.031 128 V CA -2.240 59.969 62.300 -0.151 0.000 0.871 128 V CB 2.218 33.962 31.823 -0.130 0.000 0.988 128 V HN 0.665 nan 8.190 nan 0.000 0.432 129 P HA 0.224 nan 4.420 nan 0.000 0.268 129 P C -0.533 176.917 177.300 0.249 0.000 1.205 129 P CA 0.025 63.129 63.100 0.008 0.000 0.771 129 P CB 0.650 32.168 31.700 -0.303 0.000 0.858 130 C N 2.685 122.214 119.300 0.382 0.000 3.080 130 C HA 0.918 5.372 4.460 -0.009 0.000 0.307 130 C C -1.079 174.074 174.990 0.272 0.000 1.311 130 C CA -1.090 58.122 59.018 0.323 0.000 1.533 130 C CB 0.933 28.692 27.740 0.033 0.000 1.970 130 C HN 0.699 nan 8.230 nan 0.000 0.467 131 Y N -0.686 119.587 120.300 -0.044 0.000 2.524 131 Y HA 0.670 5.214 4.550 -0.010 0.000 0.347 131 Y C -0.718 175.088 175.900 -0.157 0.000 1.005 131 Y CA -0.996 56.935 58.100 -0.281 0.000 1.025 131 Y CB 0.721 38.794 38.460 -0.645 0.000 1.275 131 Y HN 0.748 nan 8.280 nan 0.000 0.460 132 D N 1.600 121.916 120.400 -0.141 0.000 2.339 132 D HA 0.088 4.722 4.640 -0.009 0.000 0.256 132 D C 0.380 176.759 176.300 0.132 0.000 1.214 132 D CA 0.492 54.475 54.000 -0.028 0.000 0.877 132 D CB 1.645 42.387 40.800 -0.096 0.000 1.111 132 D HN 0.836 nan 8.370 nan 0.000 0.478 133 T N 1.142 115.754 114.554 0.095 0.000 3.086 133 T HA -0.029 4.316 4.350 -0.009 0.000 0.250 133 T C 1.599 176.431 174.700 0.221 0.000 1.074 133 T CA 0.748 62.945 62.100 0.163 0.000 0.988 133 T CB 0.031 68.954 68.868 0.092 0.000 0.988 133 T HN 0.420 nan 8.240 nan 0.000 0.530 134 S N 0.698 116.555 115.700 0.262 0.000 2.561 134 S HA 0.187 4.651 4.470 -0.009 0.000 0.225 134 S C 0.903 175.735 174.600 0.387 0.000 0.977 134 S CA -0.056 58.355 58.200 0.351 0.000 0.926 134 S CB -0.648 62.695 63.200 0.238 0.000 0.769 134 S HN 0.488 nan 8.310 nan 0.000 0.533 135 L N 2.701 124.066 121.223 0.236 0.000 2.416 135 L HA 0.312 4.647 4.340 -0.009 0.000 0.243 135 L C -0.110 176.815 176.870 0.091 0.000 1.373 135 L CA -0.579 54.366 54.840 0.176 0.000 1.227 135 L CB -0.997 41.142 42.059 0.134 0.000 1.428 135 L HN 0.207 nan 8.230 nan 0.000 0.425 136 Y N 0.001 120.346 120.300 0.074 0.000 2.262 136 Y HA 0.146 4.690 4.550 -0.010 0.000 0.368 136 Y C 0.864 176.922 175.900 0.262 0.000 1.352 136 Y CA -0.312 57.828 58.100 0.068 0.000 1.760 136 Y CB 0.256 38.700 38.460 -0.027 0.000 1.627 136 Y HN 0.103 nan 8.280 nan 0.000 0.606 137 F N 1.593 121.666 119.950 0.205 0.000 2.651 137 F HA 0.060 4.581 4.527 -0.009 0.000 0.369 137 F C 0.749 176.626 175.800 0.128 0.000 1.187 137 F CA -0.689 57.386 58.000 0.125 0.000 1.335 137 F CB -1.264 37.792 39.000 0.093 0.000 1.707 137 F HN 0.404 nan 8.300 nan 0.000 0.637 138 D N 0.285 120.871 120.400 0.309 0.000 2.336 138 D HA -0.074 4.561 4.640 -0.009 0.000 0.229 138 D C 1.321 177.788 176.300 0.278 0.000 1.061 138 D CA 0.582 54.726 54.000 0.239 0.000 0.875 138 D CB 0.176 41.094 40.800 0.197 0.000 0.904 138 D HN 0.472 nan 8.370 nan 0.000 0.525 139 D N -0.303 120.237 120.400 0.234 0.000 2.469 139 D HA -0.026 4.608 4.640 -0.009 0.000 0.213 139 D C 1.938 178.286 176.300 0.079 0.000 1.135 139 D CA -0.200 53.881 54.000 0.136 0.000 0.834 139 D CB -0.192 40.626 40.800 0.029 0.000 1.009 139 D HN 0.169 nan 8.370 nan 0.000 0.507 140 L N 1.593 122.921 121.223 0.176 0.000 2.261 140 L HA -0.178 4.156 4.340 -0.009 0.000 0.216 140 L C 2.534 179.476 176.870 0.119 0.000 1.114 140 L CA 1.212 56.123 54.840 0.117 0.000 0.777 140 L CB -0.902 41.238 42.059 0.135 0.000 0.910 140 L HN 0.286 nan 8.230 nan 0.000 0.440 141 H N 0.038 119.128 119.070 0.033 0.000 2.529 141 H HA 0.085 4.636 4.556 -0.009 0.000 0.277 141 H C 0.721 176.061 175.328 0.021 0.000 0.999 141 H CA -0.032 56.032 56.048 0.027 0.000 1.256 141 H CB -0.498 29.280 29.762 0.027 0.000 1.402 141 H HN 0.274 nan 8.280 nan 0.000 0.566 142 L N 1.375 122.350 121.223 -0.413 0.000 2.257 142 L HA 0.412 4.747 4.340 -0.009 0.000 0.290 142 L C 1.325 178.119 176.870 -0.128 0.000 1.044 142 L CA -0.276 54.389 54.840 -0.292 0.000 0.810 142 L CB 1.674 43.514 42.059 -0.364 0.000 1.193 142 L HN 0.091 nan 8.230 nan 0.000 0.425 143 A N 1.781 124.557 122.820 -0.073 0.000 2.066 143 A HA -0.098 4.217 4.320 -0.009 0.000 0.218 143 A C 0.720 178.281 177.584 -0.038 0.000 1.157 143 A CA 0.608 52.623 52.037 -0.038 0.000 0.670 143 A CB -0.343 18.646 19.000 -0.017 0.000 0.804 143 A HN 0.750 nan 8.150 nan 0.000 0.453 144 D N -0.916 119.454 120.400 -0.051 0.000 2.249 144 D HA 0.273 4.908 4.640 -0.009 0.000 0.246 144 D C 0.996 177.269 176.300 -0.046 0.000 1.114 144 D CA -0.206 53.770 54.000 -0.040 0.000 0.854 144 D CB 0.887 41.665 40.800 -0.036 0.000 1.132 144 D HN 0.314 nan 8.370 nan 0.000 0.461 145 E N 3.095 123.276 120.200 -0.033 0.000 2.038 145 E HA -0.265 4.079 4.350 -0.009 0.000 0.195 145 E C 1.755 178.335 176.600 -0.033 0.000 1.000 145 E CA 0.713 57.094 56.400 -0.031 0.000 0.803 145 E CB 0.176 29.865 29.700 -0.019 0.000 0.750 145 E HN 0.373 nan 8.360 nan 0.000 0.448 146 R N 0.577 121.060 120.500 -0.028 0.000 2.103 146 R HA -0.178 4.157 4.340 -0.009 0.000 0.242 146 R C 1.988 178.269 176.300 -0.032 0.000 1.142 146 R CA 1.597 57.681 56.100 -0.027 0.000 0.960 146 R CB -0.557 29.730 30.300 -0.022 0.000 0.858 146 R HN 0.247 nan 8.270 nan 0.000 0.439 147 A N 0.454 123.250 122.820 -0.040 0.000 1.930 147 A HA -0.008 4.307 4.320 -0.009 0.000 0.217 147 A C 2.394 179.944 177.584 -0.056 0.000 1.175 147 A CA 1.622 53.630 52.037 -0.049 0.000 0.627 147 A CB -0.567 18.393 19.000 -0.066 0.000 0.815 147 A HN 0.514 nan 8.150 nan 0.000 0.443 148 A N -0.439 122.344 122.820 -0.062 0.000 1.855 148 A HA 0.023 4.338 4.320 -0.009 0.000 0.215 148 A C 2.198 179.764 177.584 -0.030 0.000 1.191 148 A CA 1.688 53.693 52.037 -0.053 0.000 0.613 148 A CB -1.030 17.935 19.000 -0.059 0.000 0.829 148 A HN 0.394 nan 8.150 nan 0.000 0.442 149 V N 0.202 120.097 119.914 -0.032 0.000 2.332 149 V HA -0.299 3.815 4.120 -0.009 0.000 0.248 149 V C 3.053 179.130 176.094 -0.029 0.000 1.055 149 V CA 2.032 64.314 62.300 -0.030 0.000 1.038 149 V CB -1.410 30.394 31.823 -0.031 0.000 0.651 149 V HN 0.624 nan 8.190 nan 0.000 0.450 150 A N -0.280 122.525 122.820 -0.026 0.000 1.883 150 A HA -0.116 4.199 4.320 -0.009 0.000 0.217 150 A C 1.435 179.013 177.584 -0.011 0.000 1.186 150 A CA 1.610 53.634 52.037 -0.022 0.000 0.624 150 A CB -0.453 18.536 19.000 -0.018 0.000 0.822 150 A HN 0.427 nan 8.150 nan 0.000 0.444 154 E N 1.789 121.974 120.200 -0.025 0.000 2.153 154 E HA -0.211 4.134 4.350 -0.009 0.000 0.194 154 E C 1.183 177.797 176.600 0.023 0.000 0.988 154 E CA 1.334 57.733 56.400 -0.001 0.000 0.811 154 E CB 0.237 29.947 29.700 0.016 0.000 0.746 154 E HN 0.315 nan 8.360 nan 0.000 0.466 155 E N 0.583 120.803 120.200 0.033 0.000 2.047 155 E HA -0.071 4.273 4.350 -0.009 0.000 0.191 155 E C 1.072 177.726 176.600 0.090 0.000 0.987 155 E CA 0.493 56.936 56.400 0.072 0.000 0.799 155 E CB -0.101 29.654 29.700 0.092 0.000 0.752 155 E HN 0.227 nan 8.360 nan 0.000 0.449 159 G N 0.469 109.423 108.800 0.256 0.000 2.404 159 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.215 159 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.215 159 G C 1.023 176.064 174.900 0.234 0.000 1.174 159 G CA 1.169 46.432 45.100 0.271 0.000 0.780 159 G HN 0.286 nan 8.290 nan 0.000 0.537 160 Y N 1.982 122.432 120.300 0.250 0.000 2.241 160 Y HA -0.120 4.429 4.550 -0.003 0.000 0.286 160 Y C 2.907 178.853 175.900 0.077 0.000 1.166 160 Y CA 1.460 59.670 58.100 0.182 0.000 1.203 160 Y CB -0.101 38.473 38.460 0.191 0.000 0.977 160 Y HN 0.256 nan 8.280 nan 0.000 0.529 161 A N -0.384 122.561 122.820 0.208 0.000 2.014 161 A HA -0.114 4.201 4.320 -0.009 0.000 0.218 161 A C 1.974 179.572 177.584 0.023 0.000 1.163 161 A CA 1.424 53.529 52.037 0.114 0.000 0.652 161 A CB -0.335 18.735 19.000 0.117 0.000 0.808 161 A HN 0.454 nan 8.150 nan 0.000 0.449 162 K N -1.363 119.047 120.400 0.017 0.000 2.417 162 K HA 0.272 4.587 4.320 -0.009 0.000 0.196 162 K C 0.803 177.348 176.600 -0.092 0.000 1.023 162 K CA 0.444 56.722 56.287 -0.015 0.000 1.122 162 K CB 0.155 32.676 32.500 0.034 0.000 0.850 162 K HN 0.593 nan 8.250 nan 0.000 0.521 163 G N 0.954 109.660 108.800 -0.156 0.000 2.163 163 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.213 163 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.213 163 G C -0.283 174.445 174.900 -0.286 0.000 0.991 163 G CA -0.529 44.433 45.100 -0.229 0.000 0.653 163 G HN 0.151 nan 8.290 nan 0.000 0.518 164 Q N -0.089 119.548 119.800 -0.272 0.000 2.304 164 Q HA 0.484 4.819 4.340 -0.009 0.000 0.260 164 Q C 1.001 176.720 176.000 -0.468 0.000 0.965 164 Q CA -0.042 55.541 55.803 -0.367 0.000 0.898 164 Q CB 1.175 29.709 28.738 -0.340 0.000 1.196 164 Q HN 0.328 nan 8.270 nan 0.000 0.402 165 R N 0.902 121.031 120.500 -0.618 0.000 2.469 165 R HA 0.171 4.506 4.340 -0.009 0.000 0.250 165 R C 0.064 175.847 176.300 -0.860 0.000 0.909 165 R CA 0.294 56.023 56.100 -0.618 0.000 1.050 165 R CB 0.879 30.773 30.300 -0.676 0.000 1.256 165 R HN 0.608 nan 8.270 nan 0.000 0.550 166 H N -0.721 118.002 119.070 -0.579 0.000 2.747 166 H HA 0.493 5.042 4.556 -0.012 0.000 0.371 166 H C -0.872 173.960 175.328 -0.828 0.000 1.161 166 H CA -0.642 55.112 56.048 -0.490 0.000 1.167 166 H CB 1.718 31.191 29.762 -0.481 0.000 1.732 166 H HN -0.230 nan 8.280 nan 0.000 0.544 167 F N 0.423 120.334 119.950 -0.066 0.000 2.588 167 F HA 0.265 4.788 4.527 -0.007 0.000 0.314 167 F C 0.003 175.710 175.800 -0.155 0.000 1.134 167 F CA -0.796 57.182 58.000 -0.036 0.000 0.961 167 F CB 2.368 41.360 39.000 -0.014 0.000 1.239 167 F HN 0.204 nan 8.300 nan 0.000 0.448 168 K N 4.603 125.047 120.400 0.074 0.000 2.293 168 K HA 0.670 4.985 4.320 -0.009 0.000 0.267 168 K C -1.296 175.305 176.600 0.001 0.000 1.010 168 K CA -0.341 55.900 56.287 -0.077 0.000 0.875 168 K CB 0.893 33.337 32.500 -0.093 0.000 1.106 168 K HN 0.709 nan 8.250 nan 0.000 0.450 169 I N 4.759 125.315 120.570 -0.024 0.000 2.354 169 I HA 0.212 4.377 4.170 -0.009 0.000 0.292 169 I C 0.100 176.202 176.117 -0.025 0.000 0.989 169 I CA -1.015 60.283 61.300 -0.003 0.000 1.188 169 I CB 1.432 39.445 38.000 0.022 0.000 1.342 169 I HN 0.284 nan 8.210 nan 0.000 0.457 170 K N 5.973 126.337 120.400 -0.060 0.000 2.412 170 K HA 0.349 4.664 4.320 -0.009 0.000 0.281 170 K C -0.203 176.570 176.600 0.289 0.000 1.027 170 K CA -0.069 56.212 56.287 -0.009 0.000 0.989 170 K CB 1.141 33.503 32.500 -0.230 0.000 0.935 170 K HN 0.542 nan 8.250 nan 0.000 0.475 171 V N -2.219 117.853 119.914 0.264 0.000 3.156 171 V HA 0.883 4.998 4.120 -0.009 0.000 0.311 171 V C 0.659 176.890 176.094 0.227 0.000 1.208 171 V CA -0.234 62.200 62.300 0.223 0.000 1.063 171 V CB 1.492 33.385 31.823 0.116 0.000 1.098 171 V HN 0.830 nan 8.190 nan 0.000 0.452 172 G N 0.349 109.203 108.800 0.090 0.000 2.131 172 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.201 172 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.201 172 G C 0.605 175.635 174.900 0.217 0.000 1.000 172 G CA 0.572 45.723 45.100 0.084 0.000 0.680 172 G HN 0.969 nan 8.290 nan 0.000 0.514 173 R N 0.178 120.618 120.500 -0.099 0.000 2.134 173 R HA -0.128 4.207 4.340 -0.009 0.000 0.248 173 R C 2.904 179.213 176.300 0.016 0.000 1.143 173 R CA 2.471 58.410 56.100 -0.269 0.000 0.957 173 R CB -0.598 29.435 30.300 -0.445 0.000 0.867 173 R HN 0.578 nan 8.270 nan 0.000 0.441 174 G N -0.812 108.003 108.800 0.025 0.000 2.498 174 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.219 174 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.219 174 G C 1.407 176.308 174.900 0.002 0.000 1.119 174 G CA 0.715 45.815 45.100 0.000 0.000 0.766 174 G HN 0.484 nan 8.290 nan 0.000 0.552 175 G N 0.602 109.443 108.800 0.069 0.000 2.586 175 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.218 175 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.218 175 G C 1.655 176.530 174.900 -0.040 0.000 1.216 175 G CA 1.433 46.555 45.100 0.037 0.000 0.786 175 G HN 0.553 nan 8.290 nan 0.000 0.583 176 R N -2.465 117.981 120.500 -0.090 0.000 2.769 176 R HA 0.126 4.461 4.340 -0.009 0.000 0.191 176 R C 0.474 176.667 176.300 -0.179 0.000 0.881 176 R CA -0.187 55.786 56.100 -0.211 0.000 1.133 176 R CB 0.107 30.171 30.300 -0.393 0.000 1.607 176 R HN 0.368 nan 8.270 nan 0.000 0.613 180 L N 0.321 121.387 121.223 -0.261 0.000 1.970 180 L HA -0.046 4.288 4.340 -0.009 0.000 0.212 180 L C 1.641 178.334 176.870 -0.296 0.000 1.071 180 L CA 1.978 56.566 54.840 -0.420 0.000 0.751 180 L CB -0.667 40.884 42.059 -0.847 0.000 0.889 180 L HN 0.655 nan 8.230 nan 0.000 0.432 181 W N -0.568 120.735 121.300 0.004 0.000 2.409 181 W HA -0.043 4.612 4.660 -0.009 0.000 0.299 181 W C 2.557 179.073 176.519 -0.006 0.000 1.203 181 W CA 0.626 57.968 57.345 -0.006 0.000 1.298 181 W CB -0.316 29.139 29.460 -0.008 0.000 1.127 181 W HN 0.183 nan 8.180 nan 0.000 0.528 182 E N 0.663 120.974 120.200 0.184 0.000 2.012 182 E HA -0.188 4.157 4.350 -0.009 0.000 0.197 182 E C 2.531 179.159 176.600 0.046 0.000 1.007 182 E CA 1.649 58.106 56.400 0.096 0.000 0.816 182 E CB -0.723 29.015 29.700 0.063 0.000 0.762 182 E HN 0.260 nan 8.360 nan 0.000 0.451 183 G N 0.006 108.813 108.800 0.013 0.000 2.513 183 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.219 183 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.219 183 G C 1.617 176.522 174.900 0.009 0.000 1.160 183 G CA 1.660 46.747 45.100 -0.021 0.000 0.767 183 G HN 0.292 nan 8.290 nan 0.000 0.571 184 T N 0.305 114.892 114.554 0.056 0.000 2.746 184 T HA -0.095 4.250 4.350 -0.009 0.000 0.267 184 T C 2.204 176.947 174.700 0.071 0.000 1.039 184 T CA 1.549 63.701 62.100 0.086 0.000 1.142 184 T CB -0.169 68.752 68.868 0.088 0.000 0.866 184 T HN 0.419 nan 8.240 nan 0.000 0.444 185 K N 0.852 121.298 120.400 0.076 0.000 2.063 185 K HA -0.190 4.125 4.320 -0.009 0.000 0.208 185 K C 2.507 179.122 176.600 0.024 0.000 1.048 185 K CA 1.432 57.750 56.287 0.053 0.000 0.928 185 K CB -0.072 32.463 32.500 0.059 0.000 0.713 185 K HN 0.041 nan 8.250 nan 0.000 0.442 186 R N 1.309 121.812 120.500 0.005 0.000 2.083 186 R HA -0.158 4.177 4.340 -0.009 0.000 0.237 186 R C 1.696 177.978 176.300 -0.030 0.000 1.137 186 R CA 2.336 58.419 56.100 -0.028 0.000 0.951 186 R CB -0.502 29.759 30.300 -0.065 0.000 0.851 186 R HN 0.323 nan 8.270 nan 0.000 0.434 187 D N 0.108 120.496 120.400 -0.020 0.000 2.116 187 D HA -0.189 4.446 4.640 -0.009 0.000 0.193 187 D C 1.993 178.314 176.300 0.035 0.000 0.998 187 D CA 1.894 55.900 54.000 0.010 0.000 0.836 187 D CB -0.226 40.633 40.800 0.100 0.000 0.951 187 D HN 0.334 nan 8.370 nan 0.000 0.449 188 I N 1.344 121.941 120.570 0.045 0.000 2.163 188 I HA -0.285 3.880 4.170 -0.009 0.000 0.243 188 I C 2.578 178.707 176.117 0.021 0.000 1.085 188 I CA 1.270 62.595 61.300 0.042 0.000 1.347 188 I CB -0.245 37.780 38.000 0.042 0.000 1.044 188 I HN -0.073 nan 8.210 nan 0.000 0.408 189 A N 0.838 123.663 122.820 0.009 0.000 1.933 189 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 189 A C 2.318 179.895 177.584 -0.012 0.000 1.175 189 A CA 1.397 53.432 52.037 -0.004 0.000 0.628 189 A CB -0.748 18.246 19.000 -0.009 0.000 0.814 189 A HN 0.396 nan 8.150 nan 0.000 0.444 190 I N -0.332 120.230 120.570 -0.013 0.000 2.252 190 I HA -0.192 3.973 4.170 -0.009 0.000 0.245 190 I C 2.312 178.418 176.117 -0.018 0.000 1.102 190 I CA 1.195 62.484 61.300 -0.018 0.000 1.385 190 I CB -0.536 37.455 38.000 -0.016 0.000 1.064 190 I HN 0.152 nan 8.210 nan 0.000 0.414 191 V N 0.945 120.859 119.914 -0.001 0.000 2.358 191 V HA -0.213 3.902 4.120 -0.009 0.000 0.246 191 V C 2.591 178.677 176.094 -0.013 0.000 1.047 191 V CA 1.638 63.939 62.300 0.000 0.000 1.035 191 V CB -0.732 31.108 31.823 0.028 0.000 0.658 191 V HN 0.366 nan 8.190 nan 0.000 0.452 192 R N 0.194 120.689 120.500 -0.008 0.000 2.075 192 R HA -0.089 4.246 4.340 -0.009 0.000 0.232 192 R C 2.515 178.795 176.300 -0.034 0.000 1.126 192 R CA 1.471 57.564 56.100 -0.013 0.000 0.963 192 R CB -0.919 29.378 30.300 -0.005 0.000 0.858 192 R HN 0.586 nan 8.270 nan 0.000 0.435 193 G N 1.553 110.329 108.800 -0.040 0.000 2.459 193 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.217 193 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.217 193 G C 1.465 176.310 174.900 -0.091 0.000 1.183 193 G CA 0.799 45.865 45.100 -0.058 0.000 0.776 193 G HN 0.181 nan 8.290 nan 0.000 0.552 194 I N 0.898 121.404 120.570 -0.107 0.000 2.315 194 I HA -0.159 4.006 4.170 -0.009 0.000 0.248 194 I C 3.012 179.021 176.117 -0.181 0.000 1.117 194 I CA 1.155 62.344 61.300 -0.185 0.000 1.404 194 I CB -0.232 37.650 38.000 -0.197 0.000 1.071 194 I HN 0.299 nan 8.210 nan 0.000 0.419 195 S N 0.947 116.587 115.700 -0.100 0.000 2.374 195 S HA -0.278 4.187 4.470 -0.009 0.000 0.227 195 S C 1.901 176.459 174.600 -0.070 0.000 1.037 195 S CA 1.984 60.147 58.200 -0.062 0.000 1.024 195 S CB -0.259 62.926 63.200 -0.025 0.000 0.861 195 S HN 0.490 nan 8.310 nan 0.000 0.456 196 E N -0.336 119.817 120.200 -0.078 0.000 2.106 196 E HA -0.051 4.293 4.350 -0.009 0.000 0.192 196 E C 2.099 178.632 176.600 -0.111 0.000 0.984 196 E CA 1.115 57.470 56.400 -0.076 0.000 0.806 196 E CB -0.197 29.462 29.700 -0.067 0.000 0.750 196 E HN 0.391 nan 8.360 nan 0.000 0.458 197 V N 0.447 120.266 119.914 -0.159 0.000 2.488 197 V HA -0.113 4.001 4.120 -0.009 0.000 0.246 197 V C 1.978 177.912 176.094 -0.266 0.000 1.046 197 V CA 1.650 63.814 62.300 -0.228 0.000 1.053 197 V CB 0.023 31.693 31.823 -0.254 0.000 0.679 197 V HN 0.317 nan 8.190 nan 0.000 0.458 198 A N -1.071 121.626 122.820 -0.205 0.000 1.970 198 A HA 0.444 4.759 4.320 -0.009 0.000 0.216 198 A C 1.436 179.043 177.584 0.038 0.000 1.170 198 A CA 1.331 53.345 52.037 -0.038 0.000 0.645 198 A CB -0.667 18.352 19.000 0.032 0.000 0.816 198 A HN 1.370 nan 8.150 nan 0.000 0.447 199 G N -1.492 107.301 108.800 -0.011 0.000 2.757 199 G HA2 -0.092 3.862 3.960 -0.009 0.000 0.638 199 G HA3 -0.092 3.862 3.960 -0.009 0.000 0.638 199 G C -1.410 173.513 174.900 0.039 0.000 1.344 199 G CA -0.226 44.878 45.100 0.007 0.000 0.855 199 G HN 0.166 nan 8.290 nan 0.000 0.537 200 P HA 0.151 nan 4.420 nan 0.000 0.222 200 P C 1.463 178.801 177.300 0.064 0.000 1.147 200 P CA 2.408 65.535 63.100 0.044 0.000 0.790 200 P CB 0.079 31.800 31.700 0.035 0.000 0.780 201 A N -0.639 122.225 122.820 0.074 0.000 2.348 201 A HA 0.452 4.766 4.320 -0.009 0.000 0.224 201 A C 1.307 178.964 177.584 0.121 0.000 1.227 201 A CA 0.129 52.222 52.037 0.092 0.000 0.885 201 A CB -0.619 18.429 19.000 0.081 0.000 0.933 201 A HN 0.239 nan 8.150 nan 0.000 0.506 202 G N 0.444 109.315 108.800 0.117 0.000 2.355 202 G HA2 0.446 4.400 3.960 -0.009 0.000 0.276 202 G HA3 0.446 4.400 3.960 -0.009 0.000 0.276 202 G C -0.308 174.706 174.900 0.191 0.000 1.198 202 G CA -0.421 44.764 45.100 0.143 0.000 0.876 202 G HN 0.341 nan 8.290 nan 0.000 0.478 203 K N 1.786 122.367 120.400 0.303 0.000 2.249 203 K HA 0.374 4.688 4.320 -0.009 0.000 0.280 203 K C 0.045 176.649 176.600 0.007 0.000 1.033 203 K CA -0.351 55.981 56.287 0.076 0.000 0.946 203 K CB 1.207 33.568 32.500 -0.232 0.000 1.005 203 K HN 0.257 nan 8.250 nan 0.000 0.469 207 D N 4.431 124.841 120.400 0.017 0.000 2.593 207 D HA 0.722 5.357 4.640 -0.009 0.000 0.251 207 D C 0.199 176.458 176.300 -0.068 0.000 1.140 207 D CA -0.174 53.827 54.000 0.002 0.000 0.855 207 D CB 2.487 43.284 40.800 -0.005 0.000 1.267 207 D HN 0.771 nan 8.370 nan 0.000 0.532 208 A N 3.534 126.278 122.820 -0.127 0.000 2.267 208 A HA 0.149 4.464 4.320 -0.009 0.000 0.213 208 A C 0.786 178.271 177.584 -0.167 0.000 1.192 208 A CA -0.036 51.839 52.037 -0.271 0.000 0.851 208 A CB -0.601 18.031 19.000 -0.613 0.000 0.881 208 A HN 0.766 nan 8.150 nan 0.000 0.494 209 N N 0.611 119.256 118.700 -0.092 0.000 2.708 209 N HA -0.246 4.489 4.740 -0.009 0.000 0.251 209 N C 0.013 175.512 175.510 -0.018 0.000 1.017 209 N CA 0.798 53.824 53.050 -0.040 0.000 0.742 209 N CB -1.008 37.456 38.487 -0.039 0.000 0.943 209 N HN 0.546 nan 8.380 nan 0.000 0.539 210 N N -3.861 114.825 118.700 -0.024 0.000 2.948 210 N HA -0.234 4.501 4.740 -0.009 0.000 0.239 210 N C 0.891 176.435 175.510 0.057 0.000 0.954 210 N CA 1.155 54.232 53.050 0.046 0.000 0.941 210 N CB -1.444 37.105 38.487 0.103 0.000 1.101 210 N HN 0.641 nan 8.380 nan 0.000 0.579 211 A N -1.166 121.637 122.820 -0.029 0.000 2.168 211 A HA 0.052 4.367 4.320 -0.009 0.000 0.215 211 A C 0.497 178.175 177.584 0.157 0.000 1.152 211 A CA 0.867 52.913 52.037 0.014 0.000 0.716 211 A CB -0.079 18.910 19.000 -0.019 0.000 0.794 211 A HN 0.286 nan 8.150 nan 0.000 0.465 212 Y N 0.214 120.583 120.300 0.115 0.000 2.458 212 Y HA 0.445 4.990 4.550 -0.009 0.000 0.322 212 Y C 0.581 176.592 175.900 0.185 0.000 1.259 212 Y CA -2.113 56.065 58.100 0.129 0.000 1.302 212 Y CB 0.499 39.047 38.460 0.148 0.000 1.314 212 Y HN 0.453 nan 8.280 nan 0.000 0.509 213 N N -0.567 118.303 118.700 0.284 0.000 2.741 213 N HA 0.219 4.954 4.740 -0.009 0.000 0.310 213 N C 0.426 176.004 175.510 0.114 0.000 1.295 213 N CA -0.675 52.444 53.050 0.114 0.000 0.893 213 N CB 0.137 38.597 38.487 -0.045 0.000 1.247 213 N HN 0.444 nan 8.380 nan 0.000 0.596 214 L N -0.119 120.981 121.223 -0.204 0.000 2.042 214 L HA -0.013 4.322 4.340 -0.009 0.000 0.210 214 L C 1.235 178.020 176.870 -0.142 0.000 1.076 214 L CA 1.883 56.632 54.840 -0.151 0.000 0.749 214 L CB -1.222 40.626 42.059 -0.351 0.000 0.893 214 L HN 0.553 nan 8.230 nan 0.000 0.432 215 N N -0.780 117.828 118.700 -0.154 0.000 2.331 215 N HA -0.090 4.645 4.740 -0.009 0.000 0.180 215 N C 1.923 177.347 175.510 -0.143 0.000 1.019 215 N CA 1.014 53.967 53.050 -0.162 0.000 0.881 215 N CB -0.175 38.249 38.487 -0.104 0.000 0.972 215 N HN 0.374 nan 8.380 nan 0.000 0.435 216 L N 0.529 121.677 121.223 -0.124 0.000 2.056 216 L HA -0.134 4.201 4.340 -0.009 0.000 0.207 216 L C 1.942 178.583 176.870 -0.382 0.000 1.078 216 L CA 1.107 55.805 54.840 -0.237 0.000 0.749 216 L CB -0.593 41.296 42.059 -0.283 0.000 0.901 216 L HN 0.166 nan 8.230 nan 0.000 0.433 217 T N -0.438 113.979 114.554 -0.229 0.000 2.652 217 T HA -0.236 4.109 4.350 -0.009 0.000 0.267 217 T C 1.863 176.464 174.700 -0.164 0.000 1.039 217 T CA 1.391 63.434 62.100 -0.096 0.000 1.153 217 T CB -0.121 68.861 68.868 0.190 0.000 0.863 217 T HN 0.263 nan 8.240 nan 0.000 0.428 218 K N 0.720 120.916 120.400 -0.339 0.000 2.103 218 K HA -0.150 4.165 4.320 -0.009 0.000 0.207 218 K C 2.455 178.927 176.600 -0.212 0.000 1.048 218 K CA 1.449 57.328 56.287 -0.680 0.000 0.930 218 K CB -0.125 31.689 32.500 -1.143 0.000 0.716 218 K HN 0.494 nan 8.250 nan 0.000 0.444 219 E N 0.781 120.898 120.200 -0.139 0.000 2.047 219 E HA -0.166 4.178 4.350 -0.009 0.000 0.191 219 E C 1.893 178.498 176.600 0.009 0.000 0.987 219 E CA 1.098 57.483 56.400 -0.025 0.000 0.799 219 E CB 0.146 29.822 29.700 -0.039 0.000 0.752 219 E HN 0.011 nan 8.360 nan 0.000 0.449 220 V N 1.482 121.361 119.914 -0.059 0.000 2.237 220 V HA -0.292 3.823 4.120 -0.009 0.000 0.245 220 V C 2.545 178.694 176.094 0.090 0.000 1.046 220 V CA 1.840 64.134 62.300 -0.009 0.000 1.007 220 V CB -0.589 31.188 31.823 -0.076 0.000 0.638 220 V HN 0.366 nan 8.190 nan 0.000 0.445 221 L N 0.198 121.504 121.223 0.138 0.000 2.043 221 L HA -0.240 4.095 4.340 -0.009 0.000 0.212 221 L C 2.693 179.711 176.870 0.246 0.000 1.075 221 L CA 1.849 56.829 54.840 0.233 0.000 0.752 221 L CB -0.897 41.383 42.059 0.369 0.000 0.891 221 L HN 0.402 nan 8.230 nan 0.000 0.432 222 A N -0.182 122.828 122.820 0.317 0.000 1.969 222 A HA -0.040 4.275 4.320 -0.009 0.000 0.218 222 A C 2.443 180.102 177.584 0.126 0.000 1.169 222 A CA 1.417 53.597 52.037 0.240 0.000 0.635 222 A CB -0.536 18.656 19.000 0.320 0.000 0.810 222 A HN 0.401 nan 8.150 nan 0.000 0.445 223 A N -0.893 121.991 122.820 0.107 0.000 2.168 223 A HA 0.291 4.606 4.320 -0.009 0.000 0.215 223 A C 1.296 178.916 177.584 0.061 0.000 1.152 223 A CA 0.743 52.821 52.037 0.068 0.000 0.716 223 A CB -0.317 18.715 19.000 0.054 0.000 0.794 223 A HN 0.432 nan 8.150 nan 0.000 0.465 224 L N -0.555 120.715 121.223 0.078 0.000 3.209 224 L HA 0.193 4.528 4.340 -0.009 0.000 0.279 224 L C 1.234 178.144 176.870 0.066 0.000 1.301 224 L CA -0.218 54.663 54.840 0.068 0.000 1.004 224 L CB 0.492 42.599 42.059 0.079 0.000 1.402 224 L HN 0.123 nan 8.230 nan 0.000 0.577 225 S N 0.574 116.308 115.700 0.056 0.000 2.383 225 S HA -0.139 4.326 4.470 -0.009 0.000 0.227 225 S C 1.371 175.988 174.600 0.030 0.000 1.026 225 S CA 1.790 60.014 58.200 0.039 0.000 0.981 225 S CB -0.040 63.171 63.200 0.019 0.000 0.818 225 S HN 0.637 nan 8.310 nan 0.000 0.472 226 D N 1.289 121.704 120.400 0.027 0.000 2.234 226 D HA 0.022 4.657 4.640 -0.009 0.000 0.205 226 D C 0.601 176.917 176.300 0.027 0.000 0.962 226 D CA 0.102 54.115 54.000 0.021 0.000 0.855 226 D CB -0.776 40.033 40.800 0.015 0.000 0.951 226 D HN 0.153 nan 8.370 nan 0.000 0.500 227 V N 1.484 121.417 119.914 0.033 0.000 2.872 227 V HA -0.076 4.038 4.120 -0.009 0.000 0.307 227 V C 0.833 176.956 176.094 0.049 0.000 1.072 227 V CA -0.208 62.114 62.300 0.036 0.000 1.148 227 V CB 0.421 32.267 31.823 0.037 0.000 0.954 227 V HN 0.116 nan 8.190 nan 0.000 0.490 228 N N 3.784 122.517 118.700 0.055 0.000 3.103 228 N HA 0.115 4.850 4.740 -0.009 0.000 0.305 228 N C -0.410 175.153 175.510 0.088 0.000 1.232 228 N CA 0.138 53.235 53.050 0.077 0.000 1.190 228 N CB -0.596 37.941 38.487 0.083 0.000 1.461 228 N HN 0.624 nan 8.380 nan 0.000 0.538 229 L N 2.604 123.876 121.223 0.083 0.000 2.456 229 L HA 0.023 4.357 4.340 -0.009 0.000 0.277 229 L C 1.058 178.002 176.870 0.122 0.000 1.124 229 L CA -0.182 54.708 54.840 0.083 0.000 0.880 229 L CB 0.235 42.343 42.059 0.081 0.000 1.192 229 L HN 0.451 nan 8.230 nan 0.000 0.463 230 Y N 5.975 126.253 120.300 -0.037 0.000 2.206 230 Y HA -0.069 4.478 4.550 -0.006 0.000 0.292 230 Y C 0.239 176.212 175.900 0.121 0.000 1.123 230 Y CA 0.811 58.907 58.100 -0.008 0.000 1.142 230 Y CB 0.304 38.686 38.460 -0.130 0.000 1.006 230 Y HN 0.593 nan 8.280 nan 0.000 0.518 231 W N 0.137 121.411 121.300 -0.044 0.000 3.137 231 W HA 0.511 5.165 4.660 -0.009 0.000 0.324 231 W C -2.626 173.853 176.519 -0.067 0.000 1.253 231 W CA -2.435 54.830 57.345 -0.133 0.000 1.183 231 W CB 0.166 29.508 29.460 -0.197 0.000 1.424 231 W HN -0.091 nan 8.180 nan 0.000 0.566 232 L N 2.949 124.386 121.223 0.357 0.000 2.313 232 L HA 0.613 4.948 4.340 -0.009 0.000 0.283 232 L C -0.551 176.414 176.870 0.159 0.000 1.013 232 L CA -0.497 54.489 54.840 0.242 0.000 0.816 232 L CB 1.513 43.650 42.059 0.130 0.000 1.236 232 L HN 0.634 nan 8.230 nan 0.000 0.419 233 E N 4.375 124.682 120.200 0.178 0.000 2.176 233 E HA 0.257 4.602 4.350 -0.009 0.000 0.267 233 E C -0.773 175.817 176.600 -0.017 0.000 0.893 233 E CA -0.371 56.055 56.400 0.043 0.000 0.761 233 E CB 0.888 30.724 29.700 0.227 0.000 1.133 233 E HN 0.748 nan 8.360 nan 0.000 0.409 234 E N 2.251 122.411 120.200 -0.067 0.000 2.228 234 E HA -0.309 4.035 4.350 -0.009 0.000 0.213 234 E C 0.532 177.064 176.600 -0.114 0.000 1.282 234 E CA 0.345 56.708 56.400 -0.061 0.000 0.707 234 E CB -1.201 28.484 29.700 -0.025 0.000 1.150 234 E HN 0.661 nan 8.360 nan 0.000 0.362 235 A N 0.182 122.872 122.820 -0.216 0.000 1.933 235 A HA 0.036 4.351 4.320 -0.009 0.000 0.218 235 A C 0.812 178.299 177.584 -0.161 0.000 1.175 235 A CA 1.842 53.739 52.037 -0.234 0.000 0.628 235 A CB -0.213 18.605 19.000 -0.305 0.000 0.814 235 A HN 0.449 nan 8.150 nan 0.000 0.444 236 F N -5.719 114.273 119.950 0.070 0.000 2.711 236 F HA 0.585 5.107 4.527 -0.008 0.000 0.313 236 F C -0.249 175.564 175.800 0.022 0.000 1.141 236 F CA -1.521 56.497 58.000 0.030 0.000 0.941 236 F CB 0.385 39.374 39.000 -0.019 0.000 1.349 236 F HN 0.057 nan 8.300 nan 0.000 0.464 237 H N 2.166 121.382 119.070 0.244 0.000 2.928 237 H HA 0.133 4.683 4.556 -0.009 0.000 0.338 237 H C -0.024 175.425 175.328 0.200 0.000 1.047 237 H CA 0.008 56.154 56.048 0.165 0.000 1.435 237 H CB 0.776 30.611 29.762 0.122 0.000 1.428 237 H HN 0.620 nan 8.280 nan 0.000 0.590 238 E N 4.136 124.112 120.200 -0.373 0.000 2.502 238 E HA -0.049 4.296 4.350 -0.009 0.000 0.261 238 E C -0.648 175.982 176.600 0.049 0.000 0.974 238 E CA 0.284 56.665 56.400 -0.031 0.000 0.936 238 E CB 0.611 30.442 29.700 0.219 0.000 0.926 238 E HN 0.673 nan 8.360 nan 0.000 0.459 239 D N 2.108 122.384 120.400 -0.206 0.000 2.966 239 D HA -0.001 4.634 4.640 -0.009 0.000 0.222 239 D C 0.212 176.077 176.300 -0.725 0.000 1.292 239 D CA -0.410 53.295 54.000 -0.492 0.000 0.907 239 D CB 1.492 42.103 40.800 -0.315 0.000 1.621 239 D HN 0.671 nan 8.370 nan 0.000 0.557 240 E N 2.685 122.082 120.200 -1.338 0.000 2.150 240 E HA -0.111 4.234 4.350 -0.009 0.000 0.193 240 E C 1.463 177.796 176.600 -0.445 0.000 0.985 240 E CA 1.232 57.014 56.400 -1.030 0.000 0.814 240 E CB 0.240 29.023 29.700 -1.529 0.000 0.752 240 E HN 0.461 nan 8.360 nan 0.000 0.466 241 A N 1.127 123.711 122.820 -0.393 0.000 1.872 241 A HA -0.082 4.232 4.320 -0.009 0.000 0.214 241 A C 2.185 179.661 177.584 -0.180 0.000 1.187 241 A CA 0.954 52.854 52.037 -0.229 0.000 0.614 241 A CB -0.557 18.323 19.000 -0.200 0.000 0.826 241 A HN 0.297 nan 8.150 nan 0.000 0.442 242 L N -2.072 118.999 121.223 -0.252 0.000 2.056 242 L HA -0.162 4.172 4.340 -0.009 0.000 0.207 242 L C 2.542 179.411 176.870 -0.000 0.000 1.078 242 L CA 1.197 55.882 54.840 -0.259 0.000 0.749 242 L CB -0.698 40.994 42.059 -0.613 0.000 0.901 242 L HN 0.381 nan 8.230 nan 0.000 0.433 243 Y N 0.319 120.652 120.300 0.055 0.000 2.314 243 Y HA -0.186 4.359 4.550 -0.008 0.000 0.293 243 Y C 2.639 178.556 175.900 0.028 0.000 1.129 243 Y CA 0.782 58.932 58.100 0.083 0.000 1.201 243 Y CB -0.484 37.999 38.460 0.039 0.000 0.999 243 Y HN 0.269 nan 8.280 nan 0.000 0.541 244 E N 0.083 120.355 120.200 0.121 0.000 2.031 244 E HA -0.246 4.099 4.350 -0.009 0.000 0.193 244 E C 2.037 178.689 176.600 0.086 0.000 0.994 244 E CA 1.400 57.841 56.400 0.068 0.000 0.800 244 E CB -0.150 29.552 29.700 0.004 0.000 0.752 244 E HN 0.351 nan 8.360 nan 0.000 0.447 245 D N 0.423 120.860 120.400 0.062 0.000 2.092 245 D HA -0.200 4.434 4.640 -0.009 0.000 0.193 245 D C 2.211 178.596 176.300 0.143 0.000 0.994 245 D CA 1.016 55.057 54.000 0.067 0.000 0.828 245 D CB -0.241 40.555 40.800 -0.007 0.000 0.963 245 D HN 0.232 nan 8.370 nan 0.000 0.450 246 L N 1.142 122.470 121.223 0.175 0.000 2.043 246 L HA -0.173 4.162 4.340 -0.009 0.000 0.212 246 L C 2.228 179.271 176.870 0.288 0.000 1.075 246 L CA 1.766 56.757 54.840 0.251 0.000 0.752 246 L CB -0.595 41.673 42.059 0.349 0.000 0.891 246 L HN -0.109 nan 8.230 nan 0.000 0.432 247 K N -0.269 120.259 120.400 0.213 0.000 2.057 247 K HA -0.212 4.103 4.320 -0.009 0.000 0.207 247 K C 2.160 178.847 176.600 0.145 0.000 1.049 247 K CA 1.717 58.095 56.287 0.152 0.000 0.931 247 K CB -0.296 32.261 32.500 0.095 0.000 0.714 247 K HN 0.512 nan 8.250 nan 0.000 0.440 248 E N -0.657 119.632 120.200 0.148 0.000 2.072 248 E HA -0.183 4.162 4.350 -0.009 0.000 0.191 248 E C 1.840 178.534 176.600 0.157 0.000 0.985 248 E CA 0.924 57.397 56.400 0.123 0.000 0.801 248 E CB -0.192 29.570 29.700 0.105 0.000 0.750 248 E HN 0.351 nan 8.360 nan 0.000 0.452 249 W N 0.916 122.236 121.300 0.033 0.000 2.321 249 W HA -0.220 4.434 4.660 -0.009 0.000 0.306 249 W C 1.602 178.140 176.519 0.032 0.000 1.217 249 W CA 1.624 58.988 57.345 0.032 0.000 1.257 249 W CB -0.233 29.252 29.460 0.043 0.000 1.145 249 W HN 0.080 nan 8.180 nan 0.000 0.509 250 L N 0.039 121.385 121.223 0.205 0.000 2.027 250 L HA -0.061 4.274 4.340 -0.009 0.000 0.206 250 L C 2.815 179.641 176.870 -0.074 0.000 1.074 250 L CA 1.442 56.295 54.840 0.020 0.000 0.745 250 L CB -1.599 40.554 42.059 0.156 0.000 0.898 250 L HN 0.180 nan 8.230 nan 0.000 0.433 251 G N -0.603 108.190 108.800 -0.011 0.000 2.553 251 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.218 251 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.218 251 G C 1.467 176.323 174.900 -0.073 0.000 1.195 251 G CA 0.592 45.676 45.100 -0.027 0.000 0.779 251 G HN 0.305 nan 8.290 nan 0.000 0.577 252 Q N 0.080 119.819 119.800 -0.102 0.000 2.226 252 Q HA -0.033 4.302 4.340 -0.009 0.000 0.204 252 Q C 2.696 178.590 176.000 -0.176 0.000 0.975 252 Q CA 0.939 56.668 55.803 -0.124 0.000 0.866 252 Q CB -0.215 28.449 28.738 -0.123 0.000 0.915 252 Q HN 0.547 nan 8.270 nan 0.000 0.440 253 R N -0.895 119.443 120.500 -0.269 0.000 2.200 253 R HA 0.046 4.381 4.340 -0.009 0.000 0.208 253 R C 1.284 177.485 176.300 -0.165 0.000 1.033 253 R CA 0.689 56.620 56.100 -0.282 0.000 1.000 253 R CB 0.141 30.162 30.300 -0.465 0.000 0.906 253 R HN 0.367 nan 8.270 nan 0.000 0.462 254 G N 1.325 110.051 108.800 -0.124 0.000 2.136 254 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.242 254 G HA3 -0.332 3.622 3.960 -0.009 0.000 0.242 254 G C -0.093 174.773 174.900 -0.057 0.000 0.989 254 G CA 0.029 45.087 45.100 -0.071 0.000 0.682 254 G HN 0.399 nan 8.290 nan 0.000 0.522 255 Q N 0.178 119.932 119.800 -0.077 0.000 2.337 255 Q HA 0.407 4.742 4.340 -0.009 0.000 0.255 255 Q C -0.145 175.853 176.000 -0.003 0.000 0.997 255 Q CA -0.397 55.382 55.803 -0.041 0.000 0.925 255 Q CB 0.022 28.722 28.738 -0.063 0.000 1.212 255 Q HN 0.410 nan 8.270 nan 0.000 0.436 256 N N 3.082 121.788 118.700 0.010 0.000 3.034 256 N HA 0.191 4.926 4.740 -0.009 0.000 0.265 256 N C -1.549 173.970 175.510 0.014 0.000 1.166 256 N CA -0.117 52.940 53.050 0.012 0.000 1.081 256 N CB 1.057 39.554 38.487 0.016 0.000 1.378 256 N HN 0.192 nan 8.380 nan 0.000 0.520 257 V N 2.624 122.551 119.914 0.022 0.000 2.448 257 V HA 0.353 4.468 4.120 -0.009 0.000 0.295 257 V C 0.207 176.295 176.094 -0.011 0.000 1.025 257 V CA -0.917 61.398 62.300 0.025 0.000 0.859 257 V CB 1.346 33.219 31.823 0.083 0.000 0.988 257 V HN 0.400 nan 8.190 nan 0.000 0.431 258 L N 5.113 126.298 121.223 -0.063 0.000 2.417 258 L HA 0.437 4.771 4.340 -0.009 0.000 0.268 258 L C -0.238 176.573 176.870 -0.098 0.000 1.158 258 L CA -0.363 54.415 54.840 -0.103 0.000 0.819 258 L CB 0.468 42.418 42.059 -0.181 0.000 1.112 258 L HN 0.359 nan 8.230 nan 0.000 0.458 259 I N 2.038 122.485 120.570 -0.205 0.000 2.331 259 I HA 0.462 4.627 4.170 -0.009 0.000 0.292 259 I C 0.301 176.155 176.117 -0.438 0.000 0.998 259 I CA -0.158 60.946 61.300 -0.326 0.000 1.267 259 I CB 1.241 38.936 38.000 -0.509 0.000 1.386 259 I HN 0.643 nan 8.210 nan 0.000 0.476 260 A N 5.687 128.207 122.820 -0.499 0.000 2.343 260 A HA 0.771 5.086 4.320 -0.009 0.000 0.316 260 A C -0.783 176.550 177.584 -0.418 0.000 1.104 260 A CA -0.380 51.267 52.037 -0.650 0.000 0.768 260 A CB 1.700 19.917 19.000 -1.305 0.000 1.213 260 A HN 0.692 nan 8.150 nan 0.000 0.456 261 D N -0.260 119.930 120.400 -0.349 0.000 2.671 261 D HA 0.591 5.226 4.640 -0.009 0.000 0.273 261 D C 0.428 176.553 176.300 -0.292 0.000 1.264 261 D CA 0.939 54.801 54.000 -0.231 0.000 0.788 261 D CB 1.938 42.667 40.800 -0.118 0.000 1.324 261 D HN 1.264 nan 8.370 nan 0.000 0.424 262 G N 0.825 109.435 108.800 -0.316 0.000 2.813 262 G HA2 -0.117 3.837 3.960 -0.009 0.000 0.194 262 G HA3 -0.117 3.837 3.960 -0.009 0.000 0.194 262 G C 0.073 174.665 174.900 -0.514 0.000 1.010 262 G CA 0.384 45.112 45.100 -0.619 0.000 0.771 262 G HN 0.629 nan 8.290 nan 0.000 0.485 263 E N 0.823 120.863 120.200 -0.266 0.000 2.390 263 E HA 0.502 4.847 4.350 -0.009 0.000 0.261 263 E C 1.093 177.613 176.600 -0.132 0.000 1.076 263 E CA 0.266 56.526 56.400 -0.234 0.000 0.905 263 E CB 1.137 30.629 29.700 -0.347 0.000 0.984 263 E HN 1.695 nan 8.360 nan 0.000 0.427 264 G N 1.933 110.692 108.800 -0.068 0.000 2.512 264 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.254 264 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.254 264 G C -0.219 174.757 174.900 0.127 0.000 1.199 264 G CA -0.135 45.011 45.100 0.077 0.000 0.941 264 G HN 0.598 nan 8.290 nan 0.000 0.569 265 L N 1.869 123.182 121.223 0.151 0.000 2.395 265 L HA 0.516 4.851 4.340 -0.009 0.000 0.268 265 L C 1.383 178.342 176.870 0.149 0.000 1.223 265 L CA 0.119 55.050 54.840 0.152 0.000 1.093 265 L CB -0.426 41.712 42.059 0.132 0.000 1.349 265 L HN 0.897 nan 8.230 nan 0.000 0.427 266 A N 2.093 124.958 122.820 0.076 0.000 2.332 266 A HA 0.300 4.615 4.320 -0.009 0.000 0.258 266 A C 0.561 178.166 177.584 0.034 0.000 1.087 266 A CA -0.258 51.804 52.037 0.042 0.000 0.802 266 A CB 0.744 19.728 19.000 -0.026 0.000 1.042 266 A HN 0.531 nan 8.150 nan 0.000 0.489 267 S N 1.679 117.365 115.700 -0.023 0.000 2.516 267 S HA 0.252 4.717 4.470 -0.009 0.000 0.282 267 S C -1.149 173.273 174.600 -0.297 0.000 1.286 267 S CA -0.889 57.230 58.200 -0.134 0.000 1.066 267 S CB 0.367 63.424 63.200 -0.237 0.000 0.884 267 S HN 0.499 nan 8.310 nan 0.000 0.491 268 P HA -0.059 nan 4.420 nan 0.000 0.231 268 P C 0.015 176.932 177.300 -0.639 0.000 1.158 268 P CA 1.219 64.028 63.100 -0.485 0.000 0.763 268 P CB -0.249 31.119 31.700 -0.554 0.000 0.805 269 H N -2.102 116.635 119.070 -0.555 0.000 2.652 269 H HA 0.159 4.710 4.556 -0.009 0.000 0.274 269 H C 1.738 176.490 175.328 -0.961 0.000 1.021 269 H CA -0.544 55.021 56.048 -0.805 0.000 1.187 269 H CB 0.071 29.242 29.762 -0.985 0.000 1.505 269 H HN -0.069 nan 8.280 nan 0.000 0.530 270 L N 0.982 121.856 121.223 -0.582 0.000 2.043 270 L HA -0.194 4.141 4.340 -0.009 0.000 0.212 270 L C 1.675 178.501 176.870 -0.073 0.000 1.075 270 L CA 1.748 56.443 54.840 -0.242 0.000 0.752 270 L CB -0.393 41.614 42.059 -0.085 0.000 0.891 270 L HN 0.332 nan 8.230 nan 0.000 0.432 271 I N -1.049 119.466 120.570 -0.092 0.000 2.353 271 I HA -0.243 3.922 4.170 -0.009 0.000 0.248 271 I C 2.454 178.519 176.117 -0.087 0.000 1.119 271 I CA 1.192 62.447 61.300 -0.074 0.000 1.417 271 I CB -0.325 37.611 38.000 -0.108 0.000 1.078 271 I HN 0.372 nan 8.210 nan 0.000 0.421 272 E N 0.770 120.905 120.200 -0.108 0.000 2.023 272 E HA -0.255 4.090 4.350 -0.009 0.000 0.196 272 E C 2.132 178.807 176.600 0.125 0.000 1.003 272 E CA 1.882 58.260 56.400 -0.036 0.000 0.809 272 E CB -0.101 29.562 29.700 -0.061 0.000 0.755 272 E HN 0.372 nan 8.360 nan 0.000 0.449 273 W N 0.318 121.639 121.300 0.034 0.000 2.321 273 W HA -0.157 4.497 4.660 -0.009 0.000 0.306 273 W C 2.460 178.986 176.519 0.013 0.000 1.217 273 W CA 1.053 58.422 57.345 0.039 0.000 1.257 273 W CB -1.410 28.098 29.460 0.080 0.000 1.145 273 W HN 0.261 nan 8.180 nan 0.000 0.509 274 A N 0.674 123.618 122.820 0.207 0.000 1.865 274 A HA -0.260 4.055 4.320 -0.009 0.000 0.217 274 A C 2.039 179.655 177.584 0.053 0.000 1.191 274 A CA 3.434 55.522 52.037 0.084 0.000 0.623 274 A CB -1.580 17.436 19.000 0.028 0.000 0.826 274 A HN 0.344 nan 8.150 nan 0.000 0.444 275 T N -2.331 112.228 114.554 0.009 0.000 2.918 275 T HA -0.147 4.198 4.350 -0.009 0.000 0.271 275 T C 1.516 176.268 174.700 0.087 0.000 1.104 275 T CA 1.532 63.642 62.100 0.017 0.000 1.114 275 T CB -0.405 68.399 68.868 -0.106 0.000 0.855 275 T HN 0.528 nan 8.240 nan 0.000 0.518 276 R N 0.408 120.964 120.500 0.093 0.000 2.359 276 R HA 0.351 4.686 4.340 -0.009 0.000 0.231 276 R C 1.614 177.958 176.300 0.074 0.000 0.913 276 R CA 0.353 56.507 56.100 0.091 0.000 1.075 276 R CB 0.245 30.608 30.300 0.104 0.000 1.087 276 R HN 0.574 nan 8.270 nan 0.000 0.515 277 G N 1.450 110.290 108.800 0.067 0.000 2.132 277 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.234 277 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.234 277 G C 0.748 175.667 174.900 0.031 0.000 0.989 277 G CA 0.083 45.209 45.100 0.043 0.000 0.676 277 G HN 0.238 nan 8.290 nan 0.000 0.522 278 R N -0.834 119.695 120.500 0.048 0.000 2.173 278 R HA 0.467 4.802 4.340 -0.009 0.000 0.208 278 R C 0.951 177.199 176.300 -0.087 0.000 1.035 278 R CA 1.066 57.190 56.100 0.040 0.000 1.004 278 R CB 0.427 30.790 30.300 0.105 0.000 0.917 278 R HN 0.448 nan 8.270 nan 0.000 0.462 279 V N 0.957 120.815 119.914 -0.093 0.000 2.638 279 V HA 0.202 4.317 4.120 -0.009 0.000 0.306 279 V C -0.333 175.673 176.094 -0.146 0.000 1.052 279 V CA -0.673 61.495 62.300 -0.219 0.000 0.885 279 V CB 2.307 34.040 31.823 -0.150 0.000 0.999 279 V HN 0.093 nan 8.190 nan 0.000 0.424 280 D N 2.131 122.413 120.400 -0.196 0.000 2.394 280 D HA 0.111 4.746 4.640 -0.009 0.000 0.226 280 D C 0.239 176.447 176.300 -0.154 0.000 0.990 280 D CA 0.987 54.903 54.000 -0.141 0.000 0.902 280 D CB 1.245 41.960 40.800 -0.142 0.000 1.038 280 D HN 0.315 nan 8.370 nan 0.000 0.499 281 V N 2.208 121.966 119.914 -0.260 0.000 2.407 281 V HA 0.284 4.399 4.120 -0.009 0.000 0.291 281 V C -0.556 175.363 176.094 -0.291 0.000 1.018 281 V CA -0.652 61.457 62.300 -0.319 0.000 0.842 281 V CB 1.986 33.442 31.823 -0.612 0.000 0.996 281 V HN -0.058 nan 8.190 nan 0.000 0.426 282 L N 4.862 126.017 121.223 -0.114 0.000 2.295 282 L HA 0.541 4.876 4.340 -0.009 0.000 0.285 282 L C 0.534 177.477 176.870 0.121 0.000 1.035 282 L CA 0.446 55.277 54.840 -0.015 0.000 0.806 282 L CB 1.569 43.722 42.059 0.158 0.000 1.214 282 L HN 0.644 nan 8.230 nan 0.000 0.426 283 Q N 2.625 122.397 119.800 -0.045 0.000 2.106 283 Q HA 0.238 4.572 4.340 -0.009 0.000 0.273 283 Q C -1.146 174.939 176.000 0.142 0.000 0.853 283 Q CA -0.391 55.468 55.803 0.093 0.000 1.118 283 Q CB 0.542 29.256 28.738 -0.039 0.000 1.240 283 Q HN 0.479 nan 8.270 nan 0.000 0.445 284 Y N 1.131 121.626 120.300 0.323 0.000 2.788 284 Y HA -0.106 4.438 4.550 -0.010 0.000 0.341 284 Y C 0.941 177.172 175.900 0.552 0.000 1.258 284 Y CA -0.056 58.181 58.100 0.229 0.000 1.503 284 Y CB 0.182 38.569 38.460 -0.121 0.000 1.325 284 Y HN 0.173 nan 8.280 nan 0.000 0.614 285 D N 1.440 122.142 120.400 0.503 0.000 2.423 285 D HA -0.038 4.597 4.640 -0.009 0.000 0.238 285 D C 0.803 177.452 176.300 0.582 0.000 1.142 285 D CA -0.081 54.245 54.000 0.545 0.000 0.884 285 D CB 0.643 41.722 40.800 0.465 0.000 1.199 285 D HN 0.507 nan 8.370 nan 0.000 0.438 286 I N 3.617 124.473 120.570 0.478 0.000 3.001 286 I HA -0.085 4.080 4.170 -0.009 0.000 0.268 286 I C 0.900 177.334 176.117 0.529 0.000 1.267 286 I CA 1.070 62.641 61.300 0.453 0.000 1.472 286 I CB 0.044 38.218 38.000 0.290 0.000 1.089 286 I HN 0.505 nan 8.210 nan 0.000 0.468 287 I N -2.211 118.637 120.570 0.462 0.000 3.673 287 I HA 0.054 4.219 4.170 -0.009 0.000 0.281 287 I C 0.155 176.522 176.117 0.416 0.000 1.182 287 I CA 0.280 61.851 61.300 0.453 0.000 1.391 287 I CB -0.781 37.420 38.000 0.335 0.000 1.383 287 I HN 0.198 nan 8.210 nan 0.000 0.456 288 W N 6.012 127.413 121.300 0.170 0.000 2.338 288 W HA 0.472 5.127 4.660 -0.009 0.000 0.315 288 W C -2.213 174.338 176.519 0.052 0.000 1.005 288 W CA -2.348 55.028 57.345 0.051 0.000 1.380 288 W CB 0.960 30.420 29.460 -0.001 0.000 1.235 288 W HN -0.136 nan 8.180 nan 0.000 0.409 289 P HA 0.260 nan 4.420 nan 0.000 0.251 289 P C 0.535 177.859 177.300 0.039 0.000 1.223 289 P CA 1.005 63.922 63.100 -0.304 0.000 0.796 289 P CB 0.743 31.943 31.700 -0.835 0.000 1.068 290 G N 0.075 109.016 108.800 0.234 0.000 2.498 290 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.651 290 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.651 290 G C -0.031 175.172 174.900 0.505 0.000 1.284 290 G CA -0.343 45.008 45.100 0.418 0.000 0.950 290 G HN 0.057 nan 8.290 nan 0.000 0.511 291 F N 0.564 120.700 119.950 0.309 0.000 2.126 291 F HA -0.030 4.491 4.527 -0.011 0.000 0.299 291 F C 2.983 178.949 175.800 0.276 0.000 1.096 291 F CA 2.998 61.181 58.000 0.305 0.000 1.255 291 F CB -0.010 39.041 39.000 0.086 0.000 0.997 291 F HN 0.527 nan 8.300 nan 0.000 0.479 292 T N -1.944 112.860 114.554 0.417 0.000 2.770 292 T HA -0.212 4.133 4.350 -0.009 0.000 0.263 292 T C 1.614 176.451 174.700 0.227 0.000 1.039 292 T CA 1.640 63.930 62.100 0.316 0.000 1.142 292 T CB -0.612 68.398 68.868 0.237 0.000 0.868 292 T HN 0.433 nan 8.240 nan 0.000 0.435 293 H N -0.526 118.606 119.070 0.103 0.000 2.290 293 H HA -0.036 4.515 4.556 -0.009 0.000 0.298 293 H C 0.845 176.153 175.328 -0.033 0.000 1.087 293 H CA 1.330 57.365 56.048 -0.022 0.000 1.291 293 H CB -0.085 29.609 29.762 -0.113 0.000 1.369 293 H HN 0.400 nan 8.280 nan 0.000 0.492 297 L N 1.942 123.025 121.223 -0.234 0.000 1.994 297 L HA 0.011 4.346 4.340 -0.009 0.000 0.208 297 L C 2.136 179.004 176.870 -0.003 0.000 1.071 297 L CA 2.801 57.480 54.840 -0.270 0.000 0.745 297 L CB -0.787 40.909 42.059 -0.605 0.000 0.892 297 L HN 0.275 nan 8.230 nan 0.000 0.431 298 G N -0.958 107.985 108.800 0.238 0.000 2.556 298 G HA2 -0.440 3.515 3.960 -0.009 0.000 0.220 298 G HA3 -0.440 3.515 3.960 -0.009 0.000 0.220 298 G C 1.449 176.467 174.900 0.197 0.000 1.156 298 G CA 1.126 46.445 45.100 0.365 0.000 0.766 298 G HN 0.621 nan 8.290 nan 0.000 0.583 299 E N 0.338 120.615 120.200 0.127 0.000 2.058 299 E HA -0.225 4.120 4.350 -0.009 0.000 0.194 299 E C 2.322 178.973 176.600 0.086 0.000 0.997 299 E CA 1.637 58.091 56.400 0.090 0.000 0.801 299 E CB -0.256 29.481 29.700 0.062 0.000 0.746 299 E HN 0.516 nan 8.360 nan 0.000 0.450 300 K N 0.275 120.714 120.400 0.065 0.000 2.026 300 K HA -0.142 4.173 4.320 -0.009 0.000 0.208 300 K C 2.279 178.990 176.600 0.184 0.000 1.048 300 K CA 1.528 57.875 56.287 0.101 0.000 0.929 300 K CB -0.160 32.352 32.500 0.019 0.000 0.713 300 K HN 0.225 nan 8.250 nan 0.000 0.439 301 L N 0.955 122.260 121.223 0.136 0.000 2.191 301 L HA -0.187 4.148 4.340 -0.009 0.000 0.212 301 L C 1.903 178.874 176.870 0.168 0.000 1.103 301 L CA 0.849 55.785 54.840 0.160 0.000 0.769 301 L CB -0.429 41.733 42.059 0.171 0.000 0.908 301 L HN 0.222 nan 8.230 nan 0.000 0.438 302 D N 0.588 121.076 120.400 0.145 0.000 2.084 302 D HA -0.133 4.501 4.640 -0.009 0.000 0.196 302 D C 2.315 178.663 176.300 0.079 0.000 0.985 302 D CA 1.542 55.608 54.000 0.110 0.000 0.826 302 D CB -0.149 40.710 40.800 0.098 0.000 0.978 302 D HN 0.241 nan 8.370 nan 0.000 0.456 303 A N 0.675 123.532 122.820 0.062 0.000 2.042 303 A HA -0.230 4.085 4.320 -0.009 0.000 0.222 303 A C 1.702 179.201 177.584 -0.140 0.000 1.167 303 A CA 1.513 53.531 52.037 -0.032 0.000 0.649 303 A CB -0.795 18.176 19.000 -0.047 0.000 0.809 303 A HN 0.414 nan 8.150 nan 0.000 0.457 304 H N -1.835 117.252 119.070 0.029 0.000 2.551 304 H HA 0.232 4.782 4.556 -0.009 0.000 0.271 304 H C 1.673 177.019 175.328 0.030 0.000 0.984 304 H CA 0.550 56.615 56.048 0.028 0.000 1.164 304 H CB 0.168 29.947 29.762 0.027 0.000 1.437 304 H HN 0.655 nan 8.280 nan 0.000 0.550 305 G N 1.493 110.360 108.800 0.112 0.000 2.153 305 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.252 305 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.252 305 G C 0.201 175.152 174.900 0.085 0.000 0.994 305 G CA 0.245 45.393 45.100 0.081 0.000 0.698 305 G HN 0.225 nan 8.290 nan 0.000 0.521 306 L N -0.680 120.608 121.223 0.109 0.000 2.439 306 L HA 0.646 4.981 4.340 -0.009 0.000 0.259 306 L C 1.261 178.181 176.870 0.082 0.000 1.129 306 L CA -0.928 53.961 54.840 0.080 0.000 0.803 306 L CB 0.678 42.785 42.059 0.080 0.000 1.161 306 L HN 0.146 nan 8.230 nan 0.000 0.462 307 R N 0.101 120.630 120.500 0.050 0.000 2.598 307 R HA 0.519 4.853 4.340 -0.009 0.000 0.279 307 R C -1.016 175.321 176.300 0.062 0.000 0.984 307 R CA -0.615 55.509 56.100 0.039 0.000 0.999 307 R CB 1.623 31.920 30.300 -0.005 0.000 1.114 307 R HN 0.496 nan 8.270 nan 0.000 0.493 308 S N 0.862 116.573 115.700 0.019 0.000 2.498 308 S HA 0.566 5.030 4.470 -0.009 0.000 0.317 308 S C -0.752 173.638 174.600 -0.350 0.000 1.090 308 S CA -0.751 57.427 58.200 -0.037 0.000 1.089 308 S CB 1.870 65.048 63.200 -0.037 0.000 0.997 308 S HN 0.720 nan 8.310 nan 0.000 0.470 309 A N 4.478 127.134 122.820 -0.273 0.000 3.266 309 A HA 0.585 4.900 4.320 -0.009 0.000 0.310 309 A C -3.076 174.427 177.584 -0.136 0.000 1.066 309 A CA -1.542 50.337 52.037 -0.264 0.000 0.839 309 A CB 0.130 19.081 19.000 -0.082 0.000 1.192 309 A HN 0.468 nan 8.150 nan 0.000 0.496 310 P HA -0.053 nan 4.420 nan 0.000 0.262 310 P C 0.081 177.461 177.300 0.133 0.000 1.182 310 P CA 0.503 63.520 63.100 -0.139 0.000 0.761 310 P CB 0.137 31.494 31.700 -0.572 0.000 0.795 311 H N 3.450 122.643 119.070 0.205 0.000 2.871 311 H HA 0.115 4.666 4.556 -0.008 0.000 0.355 311 H C -0.807 174.642 175.328 0.202 0.000 1.092 311 H CA 0.504 56.676 56.048 0.207 0.000 1.420 311 H CB 0.398 30.285 29.762 0.209 0.000 1.400 311 H HN 0.428 nan 8.280 nan 0.000 0.604 312 C N 7.337 126.364 119.300 -0.454 0.000 3.102 312 C HA 0.346 4.800 4.460 -0.009 0.000 0.363 312 C C -2.064 172.780 174.990 -0.243 0.000 1.048 312 C CA -0.514 58.356 59.018 -0.247 0.000 1.330 312 C CB -1.301 26.382 27.740 -0.094 0.000 1.771 312 C HN 0.757 nan 8.230 nan 0.000 0.526 313 Y N 3.017 123.111 120.300 -0.344 0.000 2.479 313 Y HA 0.642 5.186 4.550 -0.010 0.000 0.338 313 Y C 0.638 176.555 175.900 0.029 0.000 1.055 313 Y CA 0.944 58.974 58.100 -0.118 0.000 1.023 313 Y CB 2.148 40.586 38.460 -0.037 0.000 1.287 313 Y HN 1.123 nan 8.280 nan 0.000 0.447 314 G N 3.451 112.003 108.800 -0.413 0.000 2.175 314 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.244 314 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.244 314 G C -0.419 174.415 174.900 -0.111 0.000 0.982 314 G CA 0.132 45.105 45.100 -0.211 0.000 0.641 314 G HN 0.694 nan 8.290 nan 0.000 0.527 315 N N 0.105 118.743 118.700 -0.104 0.000 2.607 315 N HA 0.579 5.313 4.740 -0.009 0.000 0.271 315 N C 1.197 176.664 175.510 -0.072 0.000 1.142 315 N CA 0.596 53.620 53.050 -0.043 0.000 0.810 315 N CB 1.115 39.624 38.487 0.038 0.000 1.306 315 N HN 0.446 nan 8.380 nan 0.000 0.536 316 A N 3.038 125.809 122.820 -0.081 0.000 1.948 316 A HA -0.222 4.092 4.320 -0.009 0.000 0.220 316 A C 1.696 179.298 177.584 0.029 0.000 1.177 316 A CA 1.269 53.262 52.037 -0.074 0.000 0.636 316 A CB -0.754 18.222 19.000 -0.039 0.000 0.815 316 A HN 0.781 nan 8.150 nan 0.000 0.449 317 Y N 0.718 120.994 120.300 -0.041 0.000 2.207 317 Y HA -0.096 4.450 4.550 -0.006 0.000 0.287 317 Y C 2.418 178.256 175.900 -0.103 0.000 1.156 317 Y CA 1.466 59.548 58.100 -0.030 0.000 1.182 317 Y CB -0.623 37.757 38.460 -0.133 0.000 0.979 317 Y HN 0.256 nan 8.280 nan 0.000 0.521 318 G N 0.219 108.988 108.800 -0.051 0.000 2.448 318 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.219 318 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.219 318 G C 1.651 176.441 174.900 -0.184 0.000 1.127 318 G CA 1.195 46.238 45.100 -0.094 0.000 0.766 318 G HN 0.514 nan 8.290 nan 0.000 0.552 319 I N -0.345 120.008 120.570 -0.361 0.000 2.118 319 I HA -0.262 3.903 4.170 -0.009 0.000 0.241 319 I C 2.441 178.230 176.117 -0.547 0.000 1.070 319 I CA 1.353 62.328 61.300 -0.542 0.000 1.327 319 I CB -0.311 37.144 38.000 -0.908 0.000 1.034 319 I HN 0.210 nan 8.210 nan 0.000 0.405 320 Y N 0.418 120.545 120.300 -0.289 0.000 2.263 320 Y HA -0.083 4.459 4.550 -0.013 0.000 0.292 320 Y C 2.566 178.482 175.900 0.026 0.000 1.130 320 Y CA 0.772 58.705 58.100 -0.278 0.000 1.179 320 Y CB -1.064 36.971 38.460 -0.709 0.000 0.998 320 Y HN 0.093 nan 8.280 nan 0.000 0.532 321 A N 0.114 122.876 122.820 -0.095 0.000 1.873 321 A HA -0.244 4.071 4.320 -0.009 0.000 0.218 321 A C 2.450 180.319 177.584 0.476 0.000 1.193 321 A CA 2.348 54.484 52.037 0.164 0.000 0.629 321 A CB -1.238 17.772 19.000 0.017 0.000 0.826 321 A HN 0.412 nan 8.150 nan 0.000 0.447 322 S N -0.435 115.416 115.700 0.252 0.000 2.374 322 S HA -0.135 4.330 4.470 -0.009 0.000 0.227 322 S C 2.053 176.749 174.600 0.160 0.000 1.037 322 S CA 1.336 59.676 58.200 0.234 0.000 1.024 322 S CB -0.821 62.495 63.200 0.194 0.000 0.861 322 S HN 0.826 nan 8.310 nan 0.000 0.456 323 G N 0.459 109.365 108.800 0.176 0.000 2.432 323 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.219 323 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.219 323 G C 1.080 175.999 174.900 0.032 0.000 1.135 323 G CA 0.917 46.054 45.100 0.061 0.000 0.767 323 G HN 0.521 nan 8.290 nan 0.000 0.550 324 H N -0.668 118.580 119.070 0.296 0.000 2.333 324 H HA 0.045 4.598 4.556 -0.005 0.000 0.302 324 H C 2.310 177.833 175.328 0.326 0.000 1.075 324 H CA 1.158 57.465 56.048 0.432 0.000 1.348 324 H CB -0.241 29.955 29.762 0.723 0.000 1.393 324 H HN 0.258 nan 8.280 nan 0.000 0.509 325 L N 0.908 122.378 121.223 0.411 0.000 2.081 325 L HA -0.236 4.098 4.340 -0.009 0.000 0.212 325 L C 2.329 179.053 176.870 -0.243 0.000 1.080 325 L CA 2.006 56.781 54.840 -0.108 0.000 0.754 325 L CB -1.006 40.856 42.059 -0.329 0.000 0.893 325 L HN 0.375 nan 8.230 nan 0.000 0.433 326 S N -0.587 114.744 115.700 -0.616 0.000 2.423 326 S HA -0.242 4.223 4.470 -0.009 0.000 0.238 326 S C 2.045 176.396 174.600 -0.415 0.000 1.028 326 S CA 1.124 58.673 58.200 -1.086 0.000 1.000 326 S CB -0.974 61.369 63.200 -1.429 0.000 0.797 326 S HN 0.592 nan 8.310 nan 0.000 0.487 327 A N 0.973 123.670 122.820 -0.205 0.000 2.066 327 A HA 0.573 4.888 4.320 -0.009 0.000 0.218 327 A C 2.288 179.878 177.584 0.009 0.000 1.157 327 A CA 1.119 53.113 52.037 -0.072 0.000 0.670 327 A CB -0.888 18.143 19.000 0.050 0.000 0.804 327 A HN 0.952 nan 8.150 nan 0.000 0.453 328 A N -1.125 121.711 122.820 0.026 0.000 2.238 328 A HA 0.496 4.811 4.320 -0.009 0.000 0.210 328 A C 0.333 177.960 177.584 0.072 0.000 1.179 328 A CA 0.350 52.428 52.037 0.069 0.000 0.827 328 A CB 0.178 19.231 19.000 0.088 0.000 0.856 328 A HN 0.296 nan 8.150 nan 0.000 0.488 329 V N 0.285 120.236 119.914 0.062 0.000 2.443 329 V HA 0.251 4.365 4.120 -0.009 0.000 0.293 329 V C 1.146 177.313 176.094 0.121 0.000 1.021 329 V CA -0.646 61.728 62.300 0.123 0.000 0.848 329 V CB 1.297 33.239 31.823 0.198 0.000 0.998 329 V HN 0.621 nan 8.190 nan 0.000 0.424 330 R N 3.830 124.394 120.500 0.107 0.000 2.070 330 R HA -0.086 4.248 4.340 -0.009 0.000 0.233 330 R C 0.941 177.301 176.300 0.101 0.000 1.137 330 R CA 1.819 57.970 56.100 0.085 0.000 0.945 330 R CB 0.173 30.516 30.300 0.071 0.000 0.845 330 R HN 0.688 nan 8.270 nan 0.000 0.430 331 N N 0.608 119.377 118.700 0.116 0.000 2.410 331 N HA -0.017 4.718 4.740 -0.009 0.000 0.231 331 N C -0.938 174.639 175.510 0.111 0.000 1.172 331 N CA -0.015 53.095 53.050 0.101 0.000 0.849 331 N CB -0.229 38.311 38.487 0.088 0.000 1.116 331 N HN 0.124 nan 8.380 nan 0.000 0.485 332 F N 1.465 121.404 119.950 -0.018 0.000 2.538 332 F HA 0.013 4.536 4.527 -0.008 0.000 0.371 332 F C 1.484 177.242 175.800 -0.071 0.000 1.087 332 F CA 0.163 58.133 58.000 -0.051 0.000 1.250 332 F CB 0.995 39.948 39.000 -0.078 0.000 1.110 332 F HN 0.022 nan 8.300 nan 0.000 0.570 333 E N 4.601 124.467 120.200 -0.556 0.000 2.033 333 E HA 0.100 4.445 4.350 -0.009 0.000 0.194 333 E C -0.597 175.692 176.600 -0.517 0.000 0.960 333 E CA 0.924 57.139 56.400 -0.310 0.000 0.842 333 E CB -0.009 29.758 29.700 0.112 0.000 0.816 333 E HN 0.454 nan 8.360 nan 0.000 0.468 334 F N -0.461 119.376 119.950 -0.187 0.000 2.601 334 F HA 0.270 4.790 4.527 -0.010 0.000 0.309 334 F C -0.399 175.488 175.800 0.146 0.000 1.089 334 F CA -0.964 57.107 58.000 0.119 0.000 0.940 334 F CB 1.721 40.945 39.000 0.373 0.000 1.273 334 F HN -0.307 nan 8.300 nan 0.000 0.450 335 V N 1.813 122.002 119.914 0.458 0.000 2.455 335 V HA 0.080 4.194 4.120 -0.009 0.000 0.273 335 V C 0.190 176.269 176.094 -0.025 0.000 1.045 335 V CA -0.525 61.931 62.300 0.260 0.000 0.976 335 V CB 0.966 32.905 31.823 0.193 0.000 0.993 335 V HN 0.706 nan 8.190 nan 0.000 0.475 336 E N 4.537 124.646 120.200 -0.152 0.000 2.292 336 E HA 0.049 4.393 4.350 -0.009 0.000 0.265 336 E C -1.169 175.237 176.600 -0.323 0.000 1.093 336 E CA -0.154 55.930 56.400 -0.527 0.000 0.922 336 E CB 0.251 29.823 29.700 -0.213 0.000 1.001 336 E HN 0.644 nan 8.360 nan 0.000 0.444 337 Y N 4.201 124.193 120.300 -0.514 0.000 2.331 337 Y HA 0.261 4.810 4.550 -0.003 0.000 0.338 337 Y C -0.649 175.142 175.900 -0.181 0.000 0.992 337 Y CA -0.751 57.169 58.100 -0.299 0.000 1.121 337 Y CB 1.182 39.497 38.460 -0.242 0.000 1.184 337 Y HN 0.466 nan 8.280 nan 0.000 0.469 338 D N 3.913 123.962 120.400 -0.584 0.000 2.362 338 D HA 0.112 4.746 4.640 -0.009 0.000 0.247 338 D C -1.448 174.386 176.300 -0.777 0.000 1.050 338 D CA -0.485 53.250 54.000 -0.441 0.000 0.839 338 D CB 1.399 42.024 40.800 -0.292 0.000 1.283 338 D HN 0.542 nan 8.370 nan 0.000 0.477 339 D N 3.446 123.608 120.400 -0.397 0.000 2.435 339 D HA 0.239 4.874 4.640 -0.009 0.000 0.230 339 D C -0.524 175.674 176.300 -0.169 0.000 1.215 339 D CA -0.088 53.765 54.000 -0.245 0.000 0.947 339 D CB -0.340 40.493 40.800 0.055 0.000 1.048 339 D HN 0.337 nan 8.370 nan 0.000 0.512 340 I N 1.819 122.270 120.570 -0.198 0.000 2.569 340 I HA 0.265 4.430 4.170 -0.009 0.000 0.296 340 I C 0.098 176.168 176.117 -0.078 0.000 1.028 340 I CA -0.712 60.509 61.300 -0.132 0.000 1.082 340 I CB 2.455 40.355 38.000 -0.166 0.000 1.264 340 I HN 0.016 nan 8.210 nan 0.000 0.429 341 T N 6.043 120.555 114.554 -0.069 0.000 2.772 341 T HA 0.511 4.856 4.350 -0.009 0.000 0.288 341 T C -0.247 174.406 174.700 -0.080 0.000 0.994 341 T CA -0.352 61.706 62.100 -0.069 0.000 0.951 341 T CB 0.697 69.534 68.868 -0.052 0.000 0.933 341 T HN 0.140 nan 8.240 nan 0.000 0.447 342 I N 3.296 123.805 120.570 -0.101 0.000 2.336 342 I HA 0.264 4.429 4.170 -0.009 0.000 0.292 342 I C 0.633 176.685 176.117 -0.107 0.000 0.991 342 I CA -1.002 60.240 61.300 -0.097 0.000 1.227 342 I CB 1.296 39.236 38.000 -0.101 0.000 1.366 342 I HN 0.528 nan 8.210 nan 0.000 0.466 343 E N 4.387 124.543 120.200 -0.074 0.000 2.366 343 E HA 0.416 4.761 4.350 -0.009 0.000 0.266 343 E C 0.663 177.221 176.600 -0.070 0.000 1.015 343 E CA 0.353 56.713 56.400 -0.067 0.000 0.906 343 E CB 0.824 30.500 29.700 -0.040 0.000 0.979 343 E HN 0.862 nan 8.360 nan 0.000 0.443 347 V N 1.706 121.457 119.914 -0.272 0.000 3.633 347 V HA 0.139 4.254 4.120 -0.009 0.000 0.283 347 V C 1.846 177.945 176.094 0.008 0.000 1.305 347 V CA 0.910 63.053 62.300 -0.262 0.000 1.153 347 V CB -0.336 31.132 31.823 -0.593 0.000 0.950 347 V HN 0.478 nan 8.190 nan 0.000 0.432 348 S N 1.163 116.857 115.700 -0.008 0.000 2.493 348 S HA -0.060 4.405 4.470 -0.009 0.000 0.243 348 S C 1.891 176.526 174.600 0.059 0.000 0.991 348 S CA 1.363 59.580 58.200 0.028 0.000 0.957 348 S CB -0.817 62.377 63.200 -0.009 0.000 0.756 348 S HN 0.774 nan 8.310 nan 0.000 0.521 349 G N -0.265 108.586 108.800 0.086 0.000 2.443 349 G HA2 0.043 3.997 3.960 -0.009 0.000 0.219 349 G HA3 0.043 3.997 3.960 -0.009 0.000 0.219 349 G C 0.145 175.042 174.900 -0.005 0.000 1.131 349 G CA 0.183 45.300 45.100 0.029 0.000 0.775 349 G HN 0.567 nan 8.290 nan 0.000 0.547 350 Y N -0.087 120.247 120.300 0.055 0.000 2.310 350 Y HA 0.629 5.178 4.550 -0.000 0.000 0.326 350 Y C 0.785 176.735 175.900 0.083 0.000 1.151 350 Y CA -0.622 57.550 58.100 0.120 0.000 1.195 350 Y CB 1.090 39.698 38.460 0.248 0.000 1.210 350 Y HN -0.159 nan 8.280 nan 0.000 0.483 351 R N 2.843 123.461 120.500 0.197 0.000 2.686 351 R HA 0.524 4.858 4.340 -0.009 0.000 0.283 351 R C -1.622 174.711 176.300 0.055 0.000 0.978 351 R CA -0.881 55.262 56.100 0.071 0.000 0.897 351 R CB 1.766 32.029 30.300 -0.062 0.000 1.192 351 R HN 0.550 nan 8.270 nan 0.000 0.457 352 I N 2.518 123.060 120.570 -0.046 0.000 2.321 352 I HA 0.334 4.499 4.170 -0.009 0.000 0.291 352 I C -0.102 175.962 176.117 -0.087 0.000 0.998 352 I CA -0.146 61.086 61.300 -0.115 0.000 1.227 352 I CB 1.262 39.092 38.000 -0.282 0.000 1.368 352 I HN 0.651 nan 8.210 nan 0.000 0.466 353 E N 6.639 126.827 120.200 -0.020 0.000 2.278 353 E HA 0.292 4.637 4.350 -0.009 0.000 0.272 353 E C -0.648 175.944 176.600 -0.014 0.000 0.890 353 E CA -0.473 55.900 56.400 -0.044 0.000 0.770 353 E CB 0.925 30.570 29.700 -0.091 0.000 1.212 353 E HN 0.528 nan 8.360 nan 0.000 0.415 354 N N 3.087 121.731 118.700 -0.093 0.000 2.727 354 N HA -0.216 4.519 4.740 -0.009 0.000 0.249 354 N C 0.355 175.817 175.510 -0.079 0.000 1.048 354 N CA 1.569 54.558 53.050 -0.101 0.000 0.714 354 N CB -1.425 37.038 38.487 -0.040 0.000 0.959 354 N HN 1.005 nan 8.380 nan 0.000 0.544 355 G N -0.758 107.967 108.800 -0.125 0.000 2.212 355 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.255 355 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.255 355 G C -0.416 174.540 174.900 0.094 0.000 1.062 355 G CA 0.542 45.610 45.100 -0.054 0.000 0.815 355 G HN 0.600 nan 8.290 nan 0.000 0.497 356 E N -1.043 119.164 120.200 0.012 0.000 2.304 356 E HA 0.449 4.794 4.350 -0.009 0.000 0.277 356 E C -0.645 175.950 176.600 -0.009 0.000 0.898 356 E CA -0.903 55.497 56.400 -0.001 0.000 0.764 356 E CB 2.267 31.938 29.700 -0.049 0.000 1.216 356 E HN 0.275 nan 8.360 nan 0.000 0.419 357 I N 3.399 123.949 120.570 -0.034 0.000 2.371 357 I HA 0.143 4.308 4.170 -0.009 0.000 0.290 357 I C -0.407 175.697 176.117 -0.022 0.000 1.028 357 I CA -0.335 60.976 61.300 0.018 0.000 1.345 357 I CB 0.266 38.297 38.000 0.053 0.000 1.407 357 I HN 0.497 nan 8.210 nan 0.000 0.501 358 H N 6.896 125.946 119.070 -0.033 0.000 2.723 358 H HA 0.248 4.786 4.556 -0.029 0.000 0.294 358 H C -0.648 174.595 175.328 -0.142 0.000 1.079 358 H CA -0.608 55.388 56.048 -0.085 0.000 1.411 358 H CB 1.174 30.887 29.762 -0.081 0.000 1.439 358 H HN 0.299 nan 8.280 nan 0.000 0.474 359 V N 7.108 126.918 119.914 -0.173 0.000 2.383 359 V HA 0.149 4.264 4.120 -0.009 0.000 0.275 359 V C -1.809 174.114 176.094 -0.286 0.000 1.036 359 V CA -1.735 60.353 62.300 -0.353 0.000 0.889 359 V CB 1.211 32.842 31.823 -0.320 0.000 0.985 359 V HN 0.664 nan 8.190 nan 0.000 0.459 360 P HA 0.195 nan 4.420 nan 0.000 0.275 360 P C 0.000 177.321 177.300 0.034 0.000 1.228 360 P CA -0.356 62.659 63.100 -0.142 0.000 0.786 360 P CB 1.245 32.835 31.700 -0.183 0.000 0.927 361 A N 2.085 124.941 122.820 0.061 0.000 2.416 361 A HA 0.197 4.512 4.320 -0.009 0.000 0.252 361 A C 0.811 178.398 177.584 0.004 0.000 1.353 361 A CA 0.001 52.091 52.037 0.088 0.000 0.996 361 A CB -1.396 17.650 19.000 0.076 0.000 0.961 361 A HN 0.615 nan 8.150 nan 0.000 0.523 362 T N -1.984 112.576 114.554 0.010 0.000 2.909 362 T HA 0.538 4.883 4.350 -0.009 0.000 0.286 362 T C -2.884 171.808 174.700 -0.013 0.000 1.002 362 T CA -2.309 59.789 62.100 -0.004 0.000 1.074 362 T CB 1.089 69.964 68.868 0.012 0.000 0.984 362 T HN 0.027 nan 8.240 nan 0.000 0.495 363 P HA 0.246 nan 4.420 nan 0.000 0.266 363 P C 1.202 178.472 177.300 -0.050 0.000 1.186 363 P CA 1.476 64.532 63.100 -0.072 0.000 0.767 363 P CB -0.190 31.464 31.700 -0.076 0.000 0.820 364 G N 1.721 110.447 108.800 -0.125 0.000 2.547 364 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.271 364 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.271 364 G C 0.402 175.106 174.900 -0.327 0.000 1.209 364 G CA 0.122 45.105 45.100 -0.196 0.000 0.959 364 G HN 0.409 nan 8.290 nan 0.000 0.563 365 F N 2.761 122.690 119.950 -0.035 0.000 2.811 365 F HA 0.392 4.913 4.527 -0.011 0.000 0.301 365 F C 2.257 178.207 175.800 0.250 0.000 1.151 365 F CA 1.309 59.219 58.000 -0.149 0.000 1.412 365 F CB 0.091 39.010 39.000 -0.135 0.000 1.113 365 F HN 1.592 nan 8.300 nan 0.000 0.579 366 G N 1.340 110.327 108.800 0.311 0.000 2.179 366 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.257 366 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.257 366 G C 0.116 175.174 174.900 0.263 0.000 1.010 366 G CA 0.061 45.312 45.100 0.250 0.000 0.736 366 G HN 0.370 nan 8.290 nan 0.000 0.513 367 I N 0.172 120.891 120.570 0.247 0.000 2.359 367 I HA 0.436 4.601 4.170 -0.009 0.000 0.294 367 I C 0.384 176.520 176.117 0.032 0.000 0.987 367 I CA -1.113 60.210 61.300 0.037 0.000 1.225 367 I CB 2.036 39.976 38.000 -0.101 0.000 1.366 367 I HN -0.133 nan 8.210 nan 0.000 0.466 368 V N 6.921 126.765 119.914 -0.117 0.000 2.277 368 V HA 0.285 4.400 4.120 -0.009 0.000 0.269 368 V C -0.174 175.790 176.094 -0.216 0.000 1.036 368 V CA -0.443 61.810 62.300 -0.078 0.000 0.821 368 V CB -0.310 31.483 31.823 -0.051 0.000 1.052 368 V HN 0.387 nan 8.190 nan 0.000 0.462 369 F N 2.282 122.048 119.950 -0.307 0.000 2.443 369 F HA 0.252 4.774 4.527 -0.008 0.000 0.353 369 F C 0.982 176.576 175.800 -0.344 0.000 1.101 369 F CA -0.218 57.508 58.000 -0.457 0.000 1.226 369 F CB 0.695 39.069 39.000 -1.043 0.000 1.140 369 F HN 0.406 nan 8.300 nan 0.000 0.557 370 D N 3.810 124.168 120.400 -0.070 0.000 2.383 370 D HA -0.022 4.613 4.640 -0.009 0.000 0.245 370 D C 0.807 177.122 176.300 0.025 0.000 1.263 370 D CA 0.061 54.045 54.000 -0.027 0.000 0.936 370 D CB 0.278 41.058 40.800 -0.035 0.000 1.053 370 D HN 0.476 nan 8.370 nan 0.000 0.507 371 D N 3.247 123.684 120.400 0.061 0.000 2.116 371 D HA -0.202 4.433 4.640 -0.009 0.000 0.193 371 D C 1.318 177.706 176.300 0.147 0.000 0.998 371 D CA 1.341 55.437 54.000 0.159 0.000 0.836 371 D CB 0.362 41.263 40.800 0.168 0.000 0.951 371 D HN 0.515 nan 8.370 nan 0.000 0.449 372 E N 0.832 121.093 120.200 0.102 0.000 2.051 372 E HA -0.067 4.278 4.350 -0.009 0.000 0.192 372 E C 2.158 178.832 176.600 0.124 0.000 0.991 372 E CA 0.072 56.532 56.400 0.100 0.000 0.799 372 E CB -0.448 29.288 29.700 0.060 0.000 0.748 372 E HN 0.187 nan 8.360 nan 0.000 0.449 373 L N 0.391 121.670 121.223 0.093 0.000 2.042 373 L HA -0.191 4.144 4.340 -0.009 0.000 0.210 373 L C 2.017 178.992 176.870 0.175 0.000 1.076 373 L CA 1.326 56.237 54.840 0.118 0.000 0.749 373 L CB -0.239 41.851 42.059 0.053 0.000 0.893 373 L HN 0.108 nan 8.230 nan 0.000 0.432 374 V N -0.310 119.684 119.914 0.133 0.000 2.237 374 V HA -0.301 3.814 4.120 -0.009 0.000 0.245 374 V C 2.583 178.746 176.094 0.114 0.000 1.046 374 V CA 2.323 64.698 62.300 0.125 0.000 1.007 374 V CB -0.975 30.951 31.823 0.173 0.000 0.638 374 V HN 0.483 nan 8.190 nan 0.000 0.445 375 T N -0.590 114.048 114.554 0.140 0.000 2.653 375 T HA -0.329 4.016 4.350 -0.009 0.000 0.268 375 T C 1.710 176.469 174.700 0.099 0.000 1.035 375 T CA 2.616 64.782 62.100 0.110 0.000 1.154 375 T CB -0.488 68.456 68.868 0.127 0.000 0.862 375 T HN 0.618 nan 8.240 nan 0.000 0.441 376 Y N 1.750 122.067 120.300 0.029 0.000 2.097 376 Y HA -0.148 4.396 4.550 -0.009 0.000 0.282 376 Y C 2.021 177.930 175.900 0.015 0.000 1.152 376 Y CA 1.299 59.411 58.100 0.021 0.000 1.136 376 Y CB -0.601 37.869 38.460 0.017 0.000 0.975 376 Y HN 0.155 nan 8.280 nan 0.000 0.498 377 L N -0.427 120.746 121.223 -0.082 0.000 2.083 377 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 377 L C 2.445 179.220 176.870 -0.159 0.000 1.083 377 L CA 1.322 56.059 54.840 -0.172 0.000 0.752 377 L CB -0.594 41.453 42.059 -0.019 0.000 0.899 377 L HN 0.255 nan 8.230 nan 0.000 0.433 378 I N -0.048 120.460 120.570 -0.105 0.000 2.163 378 I HA -0.319 3.846 4.170 -0.009 0.000 0.243 378 I C 2.324 178.399 176.117 -0.069 0.000 1.085 378 I CA 1.427 62.672 61.300 -0.092 0.000 1.347 378 I CB -0.379 37.575 38.000 -0.076 0.000 1.044 378 I HN 0.349 nan 8.210 nan 0.000 0.408 379 N N 0.041 118.683 118.700 -0.097 0.000 2.300 379 N HA -0.117 4.618 4.740 -0.009 0.000 0.179 379 N C 1.964 177.395 175.510 -0.131 0.000 1.016 379 N CA 0.729 53.730 53.050 -0.081 0.000 0.876 379 N CB -0.101 38.354 38.487 -0.054 0.000 0.979 379 N HN 0.341 nan 8.380 nan 0.000 0.432 380 R N 0.324 120.652 120.500 -0.286 0.000 2.062 380 R HA 0.051 4.386 4.340 -0.009 0.000 0.229 380 R C 1.356 177.578 176.300 -0.131 0.000 1.128 380 R CA 1.391 57.314 56.100 -0.295 0.000 0.960 380 R CB 0.185 30.125 30.300 -0.599 0.000 0.855 380 R HN 0.017 nan 8.270 nan 0.000 0.432 381 S N -1.649 113.992 115.700 -0.098 0.000 2.818 381 S HA 0.258 4.723 4.470 -0.009 0.000 0.251 381 S C 0.539 175.193 174.600 0.090 0.000 1.083 381 S CA 0.021 58.219 58.200 -0.004 0.000 0.871 381 S CB 1.194 64.386 63.200 -0.014 0.000 0.831 381 S HN 0.523 nan 8.310 nan 0.000 0.470 382 G N 1.106 109.945 108.800 0.066 0.000 2.829 382 G HA2 0.528 4.482 3.960 -0.009 0.000 0.173 382 G HA3 0.528 4.482 3.960 -0.009 0.000 0.173 382 G C -0.586 174.445 174.900 0.219 0.000 1.476 382 G CA -0.223 44.956 45.100 0.132 0.000 1.072 382 G HN 0.470 nan 8.290 nan 0.000 0.577 383 W N -2.981 118.391 121.300 0.121 0.000 2.926 383 W HA 0.649 5.304 4.660 -0.008 0.000 0.361 383 W C -1.134 175.417 176.519 0.052 0.000 1.195 383 W CA -0.413 56.963 57.345 0.052 0.000 1.177 383 W CB 0.762 30.230 29.460 0.013 0.000 1.453 383 W HN 0.852 nan 8.180 nan 0.000 0.571 384 S N 0.389 116.338 115.700 0.416 0.000 2.579 384 S HA 0.650 5.115 4.470 -0.009 0.000 0.272 384 S C -1.585 173.168 174.600 0.256 0.000 1.141 384 S CA -0.380 57.952 58.200 0.221 0.000 0.843 384 S CB 2.347 65.564 63.200 0.029 0.000 1.122 384 S HN 0.438 nan 8.310 nan 0.000 0.468 385 E N 0.580 120.865 120.200 0.142 0.000 2.383 385 E HA 0.637 4.982 4.350 -0.009 0.000 0.275 385 E C 0.227 176.768 176.600 -0.099 0.000 0.918 385 E CA 0.202 56.630 56.400 0.047 0.000 0.764 385 E CB 1.291 31.087 29.700 0.161 0.000 1.252 385 E HN 1.320 nan 8.360 nan 0.000 0.449 386 G N 1.412 110.101 108.800 -0.184 0.000 2.782 386 G HA2 -0.179 3.776 3.960 -0.009 0.000 0.228 386 G HA3 -0.179 3.776 3.960 -0.009 0.000 0.228 386 G C -1.097 173.490 174.900 -0.521 0.000 1.372 386 G CA -0.430 44.571 45.100 -0.166 0.000 0.862 386 G HN 0.641 nan 8.290 nan 0.000 0.547 387 H N -0.873 118.215 119.070 0.030 0.000 3.149 387 H HA 0.737 5.288 4.556 -0.009 0.000 0.334 387 H C -0.012 175.353 175.328 0.062 0.000 1.000 387 H CA 0.237 56.270 56.048 -0.026 0.000 1.415 387 H CB 1.741 31.451 29.762 -0.087 0.000 1.819 387 H HN 1.077 nan 8.280 nan 0.000 0.486 388 H N 0.022 119.129 119.070 0.062 0.000 2.914 388 H HA 0.106 4.656 4.556 -0.009 0.000 0.226 388 H C -1.285 174.111 175.328 0.114 0.000 1.305 388 H CA -0.560 55.527 56.048 0.065 0.000 1.053 388 H CB 0.554 30.371 29.762 0.092 0.000 1.745 388 H HN 0.736 nan 8.280 nan 0.000 0.369 389 H N 0.000 119.212 119.070 0.237 0.000 2.539 389 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 389 H CA 0.000 56.118 56.048 0.116 0.000 1.023 389 H CB 0.000 29.809 29.762 0.079 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496