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 2x8r_1_D DATA FIRST_RESID 10 DATA SEQUENCE TTVQGFDISN HQKSVNFEAA KKDGAQFVMI KATEGTTYKD TVFNSHYTGA DATA SEQUENCE TKAGLLRGGY HFARPDKSTG STQAKFFLKN GGGWSDDNRT LPGMLDIEYN DATA SEQUENCE PYGATcYGLS HSQMVAWIHD FVNEYHHATS RWPMIYTTAD WWNRcTGNAK DATA SEQUENCE GFGDKCPLVL AAYSSSPPKT IPGDWKTWTI WQNSDKYKHG GDSDKFNGPM DATA SEQUENCE TQLRKLASG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.793 174.700 0.155 0.000 1.109 10 T CA 0.000 62.167 62.100 0.112 0.000 1.349 10 T CB 0.000 68.918 68.868 0.084 0.000 0.612 11 T N 0.779 115.462 114.554 0.214 0.000 2.883 11 T HA 0.792 5.142 4.350 -0.000 0.000 0.301 11 T C -0.960 173.928 174.700 0.314 0.000 1.158 11 T CA -0.805 61.475 62.100 0.300 0.000 1.007 11 T CB 1.704 70.797 68.868 0.375 0.000 1.186 11 T HN 0.592 nan 8.240 nan 0.000 0.499 12 V N 2.028 122.201 119.914 0.431 0.000 2.459 12 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 12 V C 0.046 176.408 176.094 0.446 0.000 1.029 12 V CA -0.751 61.792 62.300 0.405 0.000 0.874 12 V CB 1.534 33.613 31.823 0.426 0.000 0.985 12 V HN 1.021 nan 8.190 nan 0.000 0.438 13 Q N 2.674 122.623 119.800 0.248 0.000 2.332 13 Q HA 0.570 4.910 4.340 -0.000 0.000 0.263 13 Q C 0.143 176.033 176.000 -0.183 0.000 0.979 13 Q CA 0.855 56.699 55.803 0.068 0.000 0.885 13 Q CB 1.178 29.928 28.738 0.020 0.000 1.218 13 Q HN 0.977 nan 8.270 nan 0.000 0.405 14 G N 2.217 110.649 108.800 -0.613 0.000 2.870 14 G HA2 0.766 4.726 3.960 -0.000 0.000 0.299 14 G HA3 0.766 4.726 3.960 -0.000 0.000 0.299 14 G C -1.579 172.878 174.900 -0.739 0.000 1.324 14 G CA -0.422 43.860 45.100 -1.363 0.000 0.808 14 G HN 0.787 nan 8.290 nan 0.000 0.535 15 F N -1.374 118.024 119.950 -0.921 0.000 2.817 15 F HA 0.745 5.272 4.527 -0.000 0.000 0.317 15 F C -1.957 173.689 175.800 -0.256 0.000 1.168 15 F CA -1.224 56.418 58.000 -0.597 0.000 0.911 15 F CB 1.806 40.336 39.000 -0.783 0.000 1.337 15 F HN 0.717 nan 8.300 nan 0.000 0.464 16 D N 0.844 121.177 120.400 -0.111 0.000 2.756 16 D HA 0.702 5.342 4.640 -0.000 0.000 0.226 16 D C -1.063 175.241 176.300 0.006 0.000 1.186 16 D CA -0.579 53.358 54.000 -0.106 0.000 0.845 16 D CB 2.878 43.636 40.800 -0.069 0.000 1.610 16 D HN 0.986 nan 8.370 nan 0.000 0.465 17 I N -1.945 118.653 120.570 0.047 0.000 3.195 17 I HA 0.885 5.054 4.170 -0.000 0.000 0.313 17 I C -1.009 175.198 176.117 0.151 0.000 1.237 17 I CA -0.913 60.416 61.300 0.050 0.000 0.963 17 I CB 2.149 40.047 38.000 -0.171 0.000 1.278 17 I HN 0.694 nan 8.210 nan 0.000 0.460 18 S N -0.021 115.796 115.700 0.195 0.000 2.757 18 S HA 0.289 4.759 4.470 -0.000 0.000 0.285 18 S C 0.277 175.113 174.600 0.393 0.000 1.196 18 S CA -0.148 58.205 58.200 0.255 0.000 0.856 18 S CB 0.818 64.103 63.200 0.140 0.000 1.212 18 S HN 0.931 nan 8.310 nan 0.000 0.516 19 N N 0.628 119.533 118.700 0.343 0.000 2.513 19 N HA -0.211 4.529 4.740 -0.000 0.000 0.187 19 N C 1.072 176.781 175.510 0.333 0.000 1.056 19 N CA 1.733 54.971 53.050 0.313 0.000 0.907 19 N CB -1.295 37.351 38.487 0.266 0.000 0.954 19 N HN 0.773 nan 8.380 nan 0.000 0.445 20 H N -0.930 118.239 119.070 0.164 0.000 2.518 20 H HA 0.031 4.587 4.556 -0.000 0.000 0.289 20 H C 0.051 175.456 175.328 0.127 0.000 1.051 20 H CA 0.563 56.684 56.048 0.121 0.000 1.280 20 H CB 0.362 30.183 29.762 0.098 0.000 1.380 20 H HN 0.346 nan 8.280 nan 0.000 0.566 21 Q N 0.511 120.495 119.800 0.306 0.000 2.400 21 Q HA 0.150 4.490 4.340 -0.000 0.000 0.255 21 Q C 0.552 176.733 176.000 0.302 0.000 1.008 21 Q CA -0.165 55.791 55.803 0.255 0.000 0.841 21 Q CB 1.579 30.442 28.738 0.209 0.000 1.220 21 Q HN 0.088 nan 8.270 nan 0.000 0.474 22 K N 0.421 120.928 120.400 0.178 0.000 2.217 22 K HA 0.056 4.375 4.320 -0.000 0.000 0.202 22 K C 0.274 176.957 176.600 0.138 0.000 1.051 22 K CA 0.590 56.951 56.287 0.124 0.000 0.952 22 K CB 0.426 32.967 32.500 0.069 0.000 0.736 22 K HN 0.405 nan 8.250 nan 0.000 0.453 23 S N -0.057 115.748 115.700 0.175 0.000 2.562 23 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 23 S C -1.604 173.042 174.600 0.077 0.000 1.160 23 S CA -0.882 57.401 58.200 0.138 0.000 0.933 23 S CB 1.517 64.759 63.200 0.070 0.000 1.100 23 S HN -0.148 nan 8.310 nan 0.000 0.468 24 V N 4.477 124.382 119.914 -0.015 0.000 2.588 24 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 24 V C -0.308 175.534 176.094 -0.419 0.000 1.042 24 V CA -0.994 61.113 62.300 -0.322 0.000 0.877 24 V CB 1.978 33.358 31.823 -0.739 0.000 0.996 24 V HN 0.888 nan 8.190 nan 0.000 0.425 25 N N 3.484 122.005 118.700 -0.298 0.000 2.663 25 N HA 0.231 4.970 4.740 -0.000 0.000 0.250 25 N C 0.600 175.949 175.510 -0.269 0.000 1.129 25 N CA -0.142 52.778 53.050 -0.217 0.000 0.995 25 N CB -0.001 38.399 38.487 -0.144 0.000 1.324 25 N HN 0.504 nan 8.380 nan 0.000 0.512 26 F N 1.045 121.012 119.950 0.029 0.000 2.171 26 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 26 F C 2.105 177.887 175.800 -0.030 0.000 1.090 26 F CA 0.858 58.890 58.000 0.053 0.000 1.293 26 F CB 0.040 39.085 39.000 0.075 0.000 1.013 26 F HN 0.410 nan 8.300 nan 0.000 0.486 27 E N 0.473 120.747 120.200 0.122 0.000 2.049 27 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 27 E C 2.493 179.048 176.600 -0.075 0.000 1.007 27 E CA 1.493 57.909 56.400 0.027 0.000 0.809 27 E CB -0.763 28.947 29.700 0.018 0.000 0.749 27 E HN 0.401 nan 8.360 nan 0.000 0.450 28 A N 1.380 124.086 122.820 -0.191 0.000 1.969 28 A HA 0.006 4.325 4.320 -0.000 0.000 0.218 28 A C 2.408 179.651 177.584 -0.569 0.000 1.169 28 A CA 1.706 53.542 52.037 -0.336 0.000 0.635 28 A CB -0.436 18.331 19.000 -0.389 0.000 0.810 28 A HN 0.269 nan 8.150 nan 0.000 0.445 29 A N 0.175 122.604 122.820 -0.651 0.000 1.877 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 29 A C 2.083 179.612 177.584 -0.092 0.000 1.186 29 A CA 2.286 54.069 52.037 -0.422 0.000 0.620 29 A CB -0.465 18.377 19.000 -0.262 0.000 0.822 29 A HN 0.468 nan 8.150 nan 0.000 0.443 30 K N -0.045 120.344 120.400 -0.017 0.000 2.032 30 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 30 K C 2.249 178.855 176.600 0.011 0.000 1.048 30 K CA 2.524 58.832 56.287 0.035 0.000 0.927 30 K CB -0.495 32.036 32.500 0.052 0.000 0.712 30 K HN 0.350 nan 8.250 nan 0.000 0.441 31 K N 0.669 121.056 120.400 -0.023 0.000 2.152 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 31 K C 1.589 178.192 176.600 0.005 0.000 1.048 31 K CA 2.097 58.376 56.287 -0.012 0.000 0.933 31 K CB -0.849 31.634 32.500 -0.028 0.000 0.721 31 K HN 0.355 nan 8.250 nan 0.000 0.447 32 D N -1.352 119.053 120.400 0.007 0.000 2.328 32 D HA 0.193 4.833 4.640 -0.000 0.000 0.226 32 D C 1.157 177.501 176.300 0.073 0.000 1.066 32 D CA 0.944 54.981 54.000 0.061 0.000 0.861 32 D CB 0.281 41.176 40.800 0.159 0.000 0.912 32 D HN 0.619 nan 8.370 nan 0.000 0.521 33 G N -0.030 108.807 108.800 0.061 0.000 2.176 33 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 33 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 33 G C 0.593 175.539 174.900 0.077 0.000 0.986 33 G CA 0.024 45.168 45.100 0.072 0.000 0.643 33 G HN 0.569 nan 8.290 nan 0.000 0.522 34 A N 0.013 122.875 122.820 0.070 0.000 2.488 34 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 34 A C 1.169 178.803 177.584 0.083 0.000 1.083 34 A CA 0.981 53.039 52.037 0.035 0.000 0.768 34 A CB 0.349 19.370 19.000 0.034 0.000 1.017 34 A HN 0.306 nan 8.150 nan 0.000 0.496 35 Q N 0.514 120.369 119.800 0.093 0.000 2.211 35 Q HA 0.245 4.584 4.340 -0.000 0.000 0.242 35 Q C -0.647 175.501 176.000 0.246 0.000 0.825 35 Q CA 0.503 56.409 55.803 0.171 0.000 0.951 35 Q CB 0.506 29.370 28.738 0.209 0.000 1.130 35 Q HN 0.841 nan 8.270 nan 0.000 0.496 36 F N -2.403 117.593 119.950 0.076 0.000 2.686 36 F HA 0.796 5.323 4.527 -0.000 0.000 0.311 36 F C -1.165 174.621 175.800 -0.024 0.000 1.128 36 F CA -1.535 56.473 58.000 0.014 0.000 0.946 36 F CB 1.416 40.411 39.000 -0.009 0.000 1.336 36 F HN -0.318 nan 8.300 nan 0.000 0.457 37 V N 2.599 122.507 119.914 -0.009 0.000 2.817 37 V HA 0.623 4.742 4.120 -0.000 0.000 0.303 37 V C -1.624 174.438 176.094 -0.052 0.000 1.151 37 V CA -0.664 61.428 62.300 -0.345 0.000 0.929 37 V CB 2.191 33.572 31.823 -0.736 0.000 1.030 37 V HN 0.886 nan 8.190 nan 0.000 0.427 38 M N 7.049 126.654 119.600 0.008 0.000 2.300 38 M HA 0.658 5.138 4.480 -0.000 0.000 0.348 38 M C -0.734 175.717 176.300 0.252 0.000 1.151 38 M CA 0.116 55.543 55.300 0.211 0.000 1.046 38 M CB 1.690 34.441 32.600 0.252 0.000 1.647 38 M HN 0.447 nan 8.290 nan 0.000 0.451 39 I N 1.904 122.694 120.570 0.366 0.000 2.466 39 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 39 I C -0.251 175.972 176.117 0.178 0.000 1.026 39 I CA -0.985 60.491 61.300 0.294 0.000 1.078 39 I CB 1.859 40.036 38.000 0.295 0.000 1.249 39 I HN 0.590 nan 8.210 nan 0.000 0.429 40 K N 4.207 124.453 120.400 -0.257 0.000 2.451 40 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 40 K C 0.543 177.127 176.600 -0.025 0.000 1.020 40 K CA 0.355 56.175 56.287 -0.779 0.000 1.008 40 K CB 1.013 33.122 32.500 -0.652 0.000 0.917 40 K HN 0.833 nan 8.250 nan 0.000 0.478 41 A N 3.328 126.086 122.820 -0.103 0.000 1.970 41 A HA 0.137 4.457 4.320 -0.000 0.000 0.204 41 A C 0.261 177.796 177.584 -0.081 0.000 1.325 41 A CA 1.055 52.916 52.037 -0.293 0.000 0.767 41 A CB 0.118 18.817 19.000 -0.502 0.000 0.949 41 A HN 0.793 nan 8.150 nan 0.000 0.481 42 T N -2.455 112.178 114.554 0.132 0.000 2.864 42 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 42 T C -1.107 173.798 174.700 0.341 0.000 1.166 42 T CA -0.580 61.714 62.100 0.324 0.000 1.007 42 T CB 2.133 71.208 68.868 0.345 0.000 1.219 42 T HN 0.342 nan 8.240 nan 0.000 0.506 43 E N -0.326 120.179 120.200 0.507 0.000 2.321 43 E HA 0.514 4.863 4.350 -0.000 0.000 0.278 43 E C 0.608 177.438 176.600 0.383 0.000 0.902 43 E CA -0.087 56.438 56.400 0.209 0.000 0.758 43 E CB 1.312 31.029 29.700 0.027 0.000 1.213 43 E HN 1.332 nan 8.360 nan 0.000 0.426 44 G N 2.246 111.214 108.800 0.279 0.000 2.596 44 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.295 44 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.295 44 G C 0.802 175.909 174.900 0.346 0.000 1.240 44 G CA 0.913 46.200 45.100 0.313 0.000 0.985 44 G HN 0.911 nan 8.290 nan 0.000 0.555 45 T N -3.748 110.830 114.554 0.040 0.000 3.014 45 T HA 0.331 4.680 4.350 -0.000 0.000 0.250 45 T C 1.894 176.022 174.700 -0.953 0.000 1.060 45 T CA 2.062 63.984 62.100 -0.296 0.000 1.040 45 T CB 0.085 68.867 68.868 -0.143 0.000 0.971 45 T HN 1.790 nan 8.240 nan 0.000 0.497 46 T N -2.623 111.621 114.554 -0.517 0.000 3.009 46 T HA 0.281 4.631 4.350 -0.000 0.000 0.267 46 T C -0.078 174.721 174.700 0.164 0.000 0.942 46 T CA -0.561 61.317 62.100 -0.370 0.000 0.883 46 T CB -0.550 68.249 68.868 -0.114 0.000 1.192 46 T HN 0.322 nan 8.240 nan 0.000 0.524 47 Y N 3.321 123.765 120.300 0.240 0.000 2.404 47 Y HA 0.533 5.083 4.550 -0.000 0.000 0.344 47 Y C -0.212 175.938 175.900 0.416 0.000 0.995 47 Y CA -0.848 57.429 58.100 0.295 0.000 1.201 47 Y CB 0.541 39.126 38.460 0.209 0.000 1.151 47 Y HN -0.009 nan 8.280 nan 0.000 0.517 48 K N 5.529 125.898 120.400 -0.051 0.000 2.235 48 K HA 0.124 4.443 4.320 -0.000 0.000 0.266 48 K C -0.923 175.505 176.600 -0.286 0.000 0.980 48 K CA -0.935 55.311 56.287 -0.069 0.000 0.849 48 K CB 1.046 33.512 32.500 -0.058 0.000 1.098 48 K HN 0.650 nan 8.250 nan 0.000 0.445 49 D N 2.587 122.985 120.400 -0.005 0.000 2.382 49 D HA -0.044 4.596 4.640 -0.000 0.000 0.259 49 D C 0.706 177.042 176.300 0.059 0.000 1.224 49 D CA 0.286 54.349 54.000 0.104 0.000 0.894 49 D CB 1.109 42.061 40.800 0.253 0.000 1.127 49 D HN 0.655 nan 8.370 nan 0.000 0.487 50 T N 0.409 114.966 114.554 0.005 0.000 3.160 50 T HA 0.004 4.353 4.350 -0.000 0.000 0.257 50 T C 1.508 176.224 174.700 0.026 0.000 1.147 50 T CA 0.091 62.195 62.100 0.007 0.000 1.064 50 T CB 0.124 68.977 68.868 -0.025 0.000 0.949 50 T HN 0.216 nan 8.240 nan 0.000 0.526 51 V N -0.024 119.915 119.914 0.042 0.000 3.660 51 V HA 0.226 4.346 4.120 -0.000 0.000 0.276 51 V C 1.738 177.793 176.094 -0.066 0.000 1.317 51 V CA -0.180 62.064 62.300 -0.093 0.000 1.097 51 V CB -0.922 30.776 31.823 -0.209 0.000 0.863 51 V HN 0.463 nan 8.190 nan 0.000 0.438 52 F N 2.683 122.633 119.950 0.000 0.000 2.065 52 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 52 F C 2.239 178.082 175.800 0.072 0.000 1.112 52 F CA 2.234 60.280 58.000 0.078 0.000 1.212 52 F CB -0.253 38.766 39.000 0.031 0.000 0.975 52 F HN 0.195 nan 8.300 nan 0.000 0.476 53 N N 0.382 119.088 118.700 0.011 0.000 2.120 53 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 53 N C 2.203 177.648 175.510 -0.108 0.000 1.024 53 N CA 1.832 54.828 53.050 -0.090 0.000 0.852 53 N CB -0.842 37.663 38.487 0.031 0.000 1.003 53 N HN 0.518 nan 8.380 nan 0.000 0.424 54 S N 0.033 115.683 115.700 -0.084 0.000 2.368 54 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 54 S C 1.746 176.357 174.600 0.019 0.000 1.030 54 S CA 0.980 59.150 58.200 -0.050 0.000 0.999 54 S CB -0.768 62.398 63.200 -0.057 0.000 0.844 54 S HN 0.474 nan 8.310 nan 0.000 0.459 55 H N -1.154 117.932 119.070 0.026 0.000 2.357 55 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 55 H C 2.006 177.159 175.328 -0.292 0.000 1.082 55 H CA 1.574 57.668 56.048 0.076 0.000 1.342 55 H CB -0.211 29.650 29.762 0.165 0.000 1.389 55 H HN 0.476 nan 8.280 nan 0.000 0.511 56 Y N 1.162 121.229 120.300 -0.389 0.000 2.200 56 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 56 Y C 2.522 178.190 175.900 -0.388 0.000 1.137 56 Y CA 1.575 59.366 58.100 -0.515 0.000 1.163 56 Y CB -0.140 37.830 38.460 -0.816 0.000 0.988 56 Y HN 0.073 nan 8.280 nan 0.000 0.518 57 T N -0.763 113.722 114.554 -0.115 0.000 2.708 57 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 57 T C 2.010 176.580 174.700 -0.216 0.000 1.037 57 T CA 1.422 63.454 62.100 -0.114 0.000 1.146 57 T CB -0.941 67.897 68.868 -0.050 0.000 0.865 57 T HN 0.575 nan 8.240 nan 0.000 0.435 58 G N 1.065 109.696 108.800 -0.281 0.000 2.404 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 58 G C 1.865 176.263 174.900 -0.838 0.000 1.174 58 G CA 0.896 45.791 45.100 -0.342 0.000 0.780 58 G HN 0.563 nan 8.290 nan 0.000 0.537 59 A N 0.446 122.380 122.820 -1.476 0.000 1.892 59 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 59 A C 2.539 179.821 177.584 -0.502 0.000 1.188 59 A CA 2.705 54.095 52.037 -1.079 0.000 0.631 59 A CB -1.126 17.341 19.000 -0.889 0.000 0.822 59 A HN 0.318 nan 8.150 nan 0.000 0.447 60 T N -0.291 114.002 114.554 -0.435 0.000 2.737 60 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 60 T C 1.953 176.551 174.700 -0.172 0.000 1.038 60 T CA 1.744 63.679 62.100 -0.275 0.000 1.144 60 T CB -0.216 68.518 68.868 -0.224 0.000 0.866 60 T HN 0.547 nan 8.240 nan 0.000 0.434 61 K N 1.157 121.465 120.400 -0.154 0.000 2.103 61 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 61 K C 2.337 178.906 176.600 -0.052 0.000 1.048 61 K CA 1.216 57.455 56.287 -0.081 0.000 0.930 61 K CB -0.194 32.274 32.500 -0.053 0.000 0.716 61 K HN 0.281 nan 8.250 nan 0.000 0.444 62 A N 0.076 122.861 122.820 -0.057 0.000 2.206 62 A HA 0.160 4.480 4.320 -0.000 0.000 0.211 62 A C 1.305 178.885 177.584 -0.007 0.000 1.158 62 A CA 0.831 52.871 52.037 0.005 0.000 0.761 62 A CB -0.325 18.733 19.000 0.096 0.000 0.801 62 A HN 0.404 nan 8.150 nan 0.000 0.473 63 G N -1.043 107.729 108.800 -0.046 0.000 2.160 63 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 63 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 63 G C -0.060 174.828 174.900 -0.021 0.000 1.022 63 G CA 0.264 45.343 45.100 -0.035 0.000 0.741 63 G HN 0.436 nan 8.290 nan 0.000 0.508 64 L N 0.157 121.356 121.223 -0.039 0.000 2.350 64 L HA 0.514 4.853 4.340 -0.000 0.000 0.275 64 L C 1.417 178.259 176.870 -0.046 0.000 1.099 64 L CA -1.032 53.803 54.840 -0.007 0.000 0.808 64 L CB 0.948 43.016 42.059 0.015 0.000 1.149 64 L HN 0.071 nan 8.230 nan 0.000 0.442 65 L N 4.425 125.658 121.223 0.017 0.000 2.485 65 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 65 L C 0.232 177.100 176.870 -0.004 0.000 1.207 65 L CA 0.024 54.871 54.840 0.011 0.000 0.855 65 L CB 0.034 42.127 42.059 0.057 0.000 1.114 65 L HN 0.682 nan 8.230 nan 0.000 0.485 66 R N 2.150 122.610 120.500 -0.067 0.000 2.680 66 R HA 0.838 5.177 4.340 -0.000 0.000 0.269 66 R C -1.002 175.315 176.300 0.029 0.000 1.026 66 R CA -0.685 55.352 56.100 -0.105 0.000 0.889 66 R CB 1.553 31.609 30.300 -0.406 0.000 1.241 66 R HN 0.633 nan 8.270 nan 0.000 0.463 67 G N -0.554 108.357 108.800 0.185 0.000 2.684 67 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 67 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 67 G C -1.129 174.095 174.900 0.540 0.000 1.425 67 G CA -0.408 44.931 45.100 0.398 0.000 0.822 67 G HN 0.673 nan 8.290 nan 0.000 0.482 68 G N -1.480 107.706 108.800 0.643 0.000 2.477 68 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 68 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 68 G C -0.934 174.434 174.900 0.780 0.000 1.175 68 G CA -0.440 45.081 45.100 0.701 0.000 0.907 68 G HN 1.262 nan 8.290 nan 0.000 0.509 69 Y N -1.329 119.303 120.300 0.553 0.000 2.553 69 Y HA 0.719 5.269 4.550 -0.000 0.000 0.347 69 Y C -0.973 174.912 175.900 -0.025 0.000 1.019 69 Y CA -1.715 56.519 58.100 0.222 0.000 1.032 69 Y CB 1.587 40.082 38.460 0.059 0.000 1.284 69 Y HN 0.681 nan 8.280 nan 0.000 0.466 70 H N 2.963 121.781 119.070 -0.421 0.000 2.505 70 H HA 0.398 4.954 4.556 -0.000 0.000 0.338 70 H C -1.945 173.352 175.328 -0.052 0.000 1.057 70 H CA -1.509 54.304 56.048 -0.393 0.000 1.202 70 H CB 1.011 30.258 29.762 -0.859 0.000 1.466 70 H HN 0.734 nan 8.280 nan 0.000 0.499 71 F N 4.927 124.576 119.950 -0.502 0.000 2.413 71 F HA 0.476 5.002 4.527 -0.000 0.000 0.359 71 F C 0.140 175.613 175.800 -0.545 0.000 1.122 71 F CA -0.518 57.282 58.000 -0.334 0.000 1.160 71 F CB -0.055 38.866 39.000 -0.132 0.000 1.146 71 F HN 0.765 nan 8.300 nan 0.000 0.514 72 A N 6.939 129.240 122.820 -0.866 0.000 2.477 72 A HA 0.375 4.695 4.320 -0.000 0.000 0.246 72 A C 0.119 177.387 177.584 -0.526 0.000 1.078 72 A CA -0.336 51.395 52.037 -0.510 0.000 0.770 72 A CB 0.220 18.834 19.000 -0.643 0.000 1.011 72 A HN 0.877 nan 8.150 nan 0.000 0.494 73 R N 2.940 123.265 120.500 -0.291 0.000 2.494 73 R HA 0.240 4.579 4.340 -0.000 0.000 0.284 73 R C -2.406 173.564 176.300 -0.549 0.000 1.525 73 R CA -1.409 54.486 56.100 -0.342 0.000 1.460 73 R CB 1.191 31.515 30.300 0.039 0.000 1.134 73 R HN 0.453 nan 8.270 nan 0.000 0.592 74 P HA -0.159 nan 4.420 nan 0.000 0.228 74 P C 0.526 177.523 177.300 -0.505 0.000 1.151 74 P CA 1.044 63.287 63.100 -1.429 0.000 0.770 74 P CB 0.235 30.865 31.700 -1.784 0.000 0.786 75 D N -1.274 119.007 120.400 -0.198 0.000 2.347 75 D HA -0.091 4.549 4.640 -0.000 0.000 0.215 75 D C 1.258 177.592 176.300 0.058 0.000 0.976 75 D CA 0.814 54.822 54.000 0.014 0.000 0.884 75 D CB -0.261 40.605 40.800 0.110 0.000 0.915 75 D HN 0.083 nan 8.370 nan 0.000 0.526 76 K N 0.174 120.611 120.400 0.062 0.000 2.356 76 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 76 K C 0.901 177.585 176.600 0.139 0.000 1.037 76 K CA 0.335 56.675 56.287 0.088 0.000 1.014 76 K CB 0.676 33.217 32.500 0.069 0.000 0.815 76 K HN 0.397 nan 8.250 nan 0.000 0.507 77 S N -1.086 114.757 115.700 0.237 0.000 2.660 77 S HA 0.167 4.637 4.470 -0.000 0.000 0.264 77 S C -0.391 174.468 174.600 0.431 0.000 1.131 77 S CA -0.746 57.612 58.200 0.264 0.000 0.846 77 S CB 0.775 64.106 63.200 0.218 0.000 1.151 77 S HN 0.113 nan 8.310 nan 0.000 0.486 78 T N -1.022 113.688 114.554 0.259 0.000 2.788 78 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 78 T C 1.620 176.220 174.700 -0.167 0.000 1.007 78 T CA -0.023 62.162 62.100 0.142 0.000 1.005 78 T CB 0.191 69.071 68.868 0.020 0.000 1.012 78 T HN 1.398 nan 8.240 nan 0.000 0.530 79 G N 0.067 108.312 108.800 -0.925 0.000 2.408 79 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 79 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 79 G C 1.807 176.416 174.900 -0.485 0.000 1.150 79 G CA 0.916 45.178 45.100 -1.396 0.000 0.776 79 G HN 0.811 nan 8.290 nan 0.000 0.542 80 S N 0.087 115.609 115.700 -0.297 0.000 2.370 80 S HA -0.146 4.323 4.470 -0.000 0.000 0.226 80 S C 2.459 176.980 174.600 -0.132 0.000 1.033 80 S CA 2.351 60.436 58.200 -0.191 0.000 1.011 80 S CB -0.695 62.438 63.200 -0.112 0.000 0.852 80 S HN 0.327 nan 8.310 nan 0.000 0.457 81 T N 1.879 116.399 114.554 -0.056 0.000 2.746 81 T HA -0.096 4.253 4.350 -0.000 0.000 0.267 81 T C 1.983 176.731 174.700 0.080 0.000 1.039 81 T CA 1.661 63.774 62.100 0.022 0.000 1.142 81 T CB -0.348 68.555 68.868 0.059 0.000 0.866 81 T HN 0.551 nan 8.240 nan 0.000 0.444 82 Q N 0.161 120.032 119.800 0.118 0.000 2.123 82 Q HA 0.086 4.426 4.340 -0.000 0.000 0.199 82 Q C 2.716 178.754 176.000 0.063 0.000 0.966 82 Q CA 1.065 57.005 55.803 0.228 0.000 0.845 82 Q CB -0.233 28.788 28.738 0.473 0.000 0.907 82 Q HN 0.534 nan 8.270 nan 0.000 0.439 83 A N 1.551 124.193 122.820 -0.297 0.000 1.908 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 83 A C 1.961 179.463 177.584 -0.136 0.000 1.181 83 A CA 1.452 53.089 52.037 -0.667 0.000 0.627 83 A CB -0.340 18.031 19.000 -1.047 0.000 0.818 83 A HN 0.143 nan 8.150 nan 0.000 0.445 84 K N -1.750 118.608 120.400 -0.070 0.000 2.057 84 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 84 K C 1.808 178.466 176.600 0.097 0.000 1.049 84 K CA 1.598 57.885 56.287 0.000 0.000 0.931 84 K CB -0.339 32.169 32.500 0.014 0.000 0.714 84 K HN 0.512 nan 8.250 nan 0.000 0.440 85 F N 1.034 120.999 119.950 0.025 0.000 2.102 85 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 85 F C 2.009 177.891 175.800 0.138 0.000 1.105 85 F CA 1.150 59.199 58.000 0.082 0.000 1.239 85 F CB -0.576 38.505 39.000 0.135 0.000 0.991 85 F HN -0.022 nan 8.300 nan 0.000 0.474 86 F N 0.882 120.779 119.950 -0.088 0.000 2.102 86 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 86 F C 1.971 177.708 175.800 -0.105 0.000 1.105 86 F CA 1.713 59.649 58.000 -0.106 0.000 1.239 86 F CB -0.969 38.077 39.000 0.077 0.000 0.991 86 F HN -0.004 nan 8.300 nan 0.000 0.474 87 L N 0.082 121.209 121.223 -0.160 0.000 2.127 87 L HA -0.236 4.103 4.340 -0.000 0.000 0.211 87 L C 2.256 178.968 176.870 -0.264 0.000 1.089 87 L CA 1.569 56.242 54.840 -0.278 0.000 0.757 87 L CB -0.598 41.342 42.059 -0.198 0.000 0.899 87 L HN 0.088 nan 8.230 nan 0.000 0.434 88 K N -0.496 119.777 120.400 -0.211 0.000 2.459 88 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 88 K C 0.412 176.862 176.600 -0.250 0.000 1.030 88 K CA 0.325 56.503 56.287 -0.182 0.000 1.026 88 K CB 0.217 32.662 32.500 -0.091 0.000 0.809 88 K HN 0.279 nan 8.250 nan 0.000 0.504 89 N N -0.398 118.076 118.700 -0.376 0.000 2.536 89 N HA 0.089 4.828 4.740 -0.000 0.000 0.286 89 N C 0.112 175.250 175.510 -0.620 0.000 1.577 89 N CA 0.399 53.180 53.050 -0.447 0.000 0.883 89 N CB 1.889 40.024 38.487 -0.586 0.000 1.390 89 N HN 0.283 nan 8.380 nan 0.000 0.491 90 G N -0.282 108.168 108.800 -0.585 0.000 2.296 90 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.188 90 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.188 90 G C 0.873 175.449 174.900 -0.540 0.000 1.000 90 G CA -0.078 44.565 45.100 -0.762 0.000 0.672 90 G HN 0.383 nan 8.290 nan 0.000 0.483 91 G N 0.872 109.174 108.800 -0.831 0.000 3.042 91 G HA2 0.493 4.453 3.960 -0.000 0.000 0.212 91 G HA3 0.493 4.453 3.960 -0.000 0.000 0.212 91 G C 1.018 175.652 174.900 -0.443 0.000 1.166 91 G CA 1.074 45.421 45.100 -1.255 0.000 0.767 91 G HN 1.218 nan 8.290 nan 0.000 0.546 92 G N -0.424 108.210 108.800 -0.276 0.000 2.484 92 G HA2 0.244 4.204 3.960 -0.000 0.000 0.235 92 G HA3 0.244 4.204 3.960 -0.000 0.000 0.235 92 G C -0.946 174.023 174.900 0.115 0.000 1.282 92 G CA -0.469 44.565 45.100 -0.111 0.000 0.857 92 G HN 0.236 nan 8.290 nan 0.000 0.571 93 W N 2.247 123.512 121.300 -0.059 0.000 2.587 93 W HA 0.597 5.257 4.660 -0.001 0.000 0.324 93 W C -0.087 176.414 176.519 -0.030 0.000 1.040 93 W CA -0.841 56.518 57.345 0.024 0.000 1.222 93 W CB 1.829 31.343 29.460 0.090 0.000 1.381 93 W HN 0.670 nan 8.180 nan 0.000 0.483 94 S N 3.564 118.763 115.700 -0.836 0.000 2.521 94 S HA 0.251 4.721 4.470 -0.000 0.000 0.295 94 S C -1.138 172.520 174.600 -1.570 0.000 1.098 94 S CA -0.904 56.680 58.200 -1.027 0.000 0.999 94 S CB 1.864 64.776 63.200 -0.479 0.000 1.034 94 S HN 0.464 nan 8.310 nan 0.000 0.483 95 D N 1.786 121.354 120.400 -1.388 0.000 2.402 95 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 95 D C -0.193 175.858 176.300 -0.414 0.000 1.226 95 D CA -0.202 53.322 54.000 -0.792 0.000 0.918 95 D CB 0.354 40.971 40.800 -0.304 0.000 1.043 95 D HN 0.627 nan 8.370 nan 0.000 0.506 96 D N 1.947 122.147 120.400 -0.333 0.000 2.571 96 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 96 D C -0.004 176.227 176.300 -0.115 0.000 1.267 96 D CA -0.462 53.423 54.000 -0.192 0.000 0.823 96 D CB -0.280 40.411 40.800 -0.182 0.000 1.056 96 D HN 0.196 nan 8.370 nan 0.000 0.494 97 N N 0.479 119.127 118.700 -0.087 0.000 2.778 97 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 97 N C 0.584 176.077 175.510 -0.029 0.000 1.069 97 N CA 1.010 54.040 53.050 -0.033 0.000 0.831 97 N CB -0.996 37.474 38.487 -0.029 0.000 1.142 97 N HN 0.490 nan 8.380 nan 0.000 0.573 98 R N -1.399 119.072 120.500 -0.048 0.000 2.517 98 R HA 0.179 4.519 4.340 -0.000 0.000 0.265 98 R C -0.336 175.951 176.300 -0.020 0.000 0.921 98 R CA 0.357 56.427 56.100 -0.051 0.000 1.054 98 R CB 0.822 31.068 30.300 -0.090 0.000 1.340 98 R HN -0.007 nan 8.270 nan 0.000 0.551 99 T N 1.723 116.295 114.554 0.030 0.000 2.779 99 T HA 0.426 4.775 4.350 -0.000 0.000 0.280 99 T C -0.174 174.736 174.700 0.349 0.000 0.987 99 T CA -0.549 61.631 62.100 0.132 0.000 0.966 99 T CB 1.797 70.683 68.868 0.030 0.000 0.933 99 T HN -0.024 nan 8.240 nan 0.000 0.442 100 L N 5.108 126.513 121.223 0.303 0.000 2.417 100 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 100 L C -1.729 175.394 176.870 0.421 0.000 1.158 100 L CA -2.167 52.854 54.840 0.301 0.000 0.819 100 L CB 0.288 42.468 42.059 0.203 0.000 1.112 100 L HN 0.335 nan 8.230 nan 0.000 0.458 101 P HA 0.008 nan 4.420 nan 0.000 0.268 101 P C -0.057 177.408 177.300 0.276 0.000 1.205 101 P CA -0.185 63.032 63.100 0.196 0.000 0.771 101 P CB 0.419 32.130 31.700 0.018 0.000 0.858 102 G N 2.629 111.630 108.800 0.336 0.000 2.554 102 G HA2 0.306 4.266 3.960 -0.000 0.000 0.238 102 G HA3 0.306 4.266 3.960 -0.000 0.000 0.238 102 G C -0.410 174.648 174.900 0.263 0.000 1.259 102 G CA -0.502 44.856 45.100 0.430 0.000 0.843 102 G HN 0.587 nan 8.290 nan 0.000 0.582 103 M N 2.198 122.016 119.600 0.364 0.000 2.227 103 M HA 0.478 4.958 4.480 -0.000 0.000 0.335 103 M C -0.953 175.331 176.300 -0.026 0.000 1.053 103 M CA -1.041 54.342 55.300 0.139 0.000 0.973 103 M CB 1.550 34.232 32.600 0.137 0.000 1.623 103 M HN 0.390 nan 8.290 nan 0.000 0.434 104 L N 5.701 126.851 121.223 -0.121 0.000 2.283 104 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 104 L C -0.668 176.052 176.870 -0.250 0.000 1.073 104 L CA 0.320 54.965 54.840 -0.324 0.000 0.822 104 L CB 0.498 42.266 42.059 -0.485 0.000 1.186 104 L HN 0.607 nan 8.230 nan 0.000 0.436 105 D N 5.589 125.825 120.400 -0.273 0.000 2.393 105 D HA 0.137 4.777 4.640 -0.000 0.000 0.232 105 D C -0.817 175.155 176.300 -0.546 0.000 1.192 105 D CA -0.085 53.754 54.000 -0.269 0.000 0.882 105 D CB 0.436 41.091 40.800 -0.243 0.000 1.038 105 D HN 0.486 nan 8.370 nan 0.000 0.499 106 I N 3.838 124.097 120.570 -0.519 0.000 2.495 106 I HA 0.308 4.478 4.170 -0.000 0.000 0.277 106 I C -0.863 174.487 176.117 -1.278 0.000 1.045 106 I CA -0.229 60.595 61.300 -0.793 0.000 1.135 106 I CB 0.611 38.311 38.000 -0.500 0.000 1.241 106 I HN 0.389 nan 8.210 nan 0.000 0.469 107 E N 4.121 123.483 120.200 -1.397 0.000 1.958 107 E HA 0.376 4.726 4.350 -0.000 0.000 0.166 107 E C -1.224 174.747 176.600 -1.048 0.000 1.340 107 E CA -0.800 54.441 56.400 -1.931 0.000 0.910 107 E CB 0.055 29.097 29.700 -1.096 0.000 2.030 107 E HN 0.114 nan 8.360 nan 0.000 0.534 108 Y N 1.506 121.645 120.300 -0.269 0.000 2.805 108 Y HA 0.123 4.673 4.550 -0.000 0.000 0.331 108 Y C 0.716 176.699 175.900 0.137 0.000 1.241 108 Y CA 0.097 58.272 58.100 0.126 0.000 1.546 108 Y CB -0.192 38.344 38.460 0.128 0.000 1.248 108 Y HN 0.376 nan 8.280 nan 0.000 0.559 109 N N 5.528 124.255 118.700 0.044 0.000 2.427 109 N HA 0.082 4.822 4.740 -0.000 0.000 0.269 109 N C -2.051 173.429 175.510 -0.050 0.000 1.235 109 N CA -1.809 51.100 53.050 -0.234 0.000 0.934 109 N CB 0.850 38.786 38.487 -0.918 0.000 1.121 109 N HN 0.274 nan 8.380 nan 0.000 0.480 110 P HA 0.027 nan 4.420 nan 0.000 0.237 110 P C -0.170 176.777 177.300 -0.588 0.000 1.178 110 P CA 0.862 63.721 63.100 -0.402 0.000 0.766 110 P CB 0.031 31.300 31.700 -0.717 0.000 0.876 111 Y N -1.259 119.035 120.300 -0.010 0.000 2.485 111 Y HA 0.416 4.966 4.550 -0.000 0.000 0.260 111 Y C 1.771 177.660 175.900 -0.018 0.000 1.173 111 Y CA 0.258 58.356 58.100 -0.003 0.000 1.252 111 Y CB -0.313 38.167 38.460 0.034 0.000 1.123 111 Y HN -0.006 nan 8.280 nan 0.000 0.524 112 G N 0.193 108.995 108.800 0.003 0.000 2.132 112 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.234 112 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.234 112 G C 0.003 174.899 174.900 -0.007 0.000 0.989 112 G CA -0.033 45.061 45.100 -0.010 0.000 0.676 112 G HN 0.615 nan 8.290 nan 0.000 0.522 113 A N 0.352 123.158 122.820 -0.023 0.000 2.291 113 A HA 0.821 5.140 4.320 -0.000 0.000 0.311 113 A C 0.396 177.936 177.584 -0.074 0.000 1.224 113 A CA 0.688 52.709 52.037 -0.027 0.000 0.821 113 A CB 1.027 20.030 19.000 0.006 0.000 1.172 113 A HN 1.629 nan 8.150 nan 0.000 0.494 114 T N 0.552 115.080 114.554 -0.044 0.000 2.916 114 T HA 0.226 4.576 4.350 -0.000 0.000 0.303 114 T C 0.875 175.546 174.700 -0.049 0.000 1.025 114 T CA 0.897 62.970 62.100 -0.044 0.000 1.142 114 T CB -0.686 68.169 68.868 -0.022 0.000 0.947 114 T HN 1.598 nan 8.240 nan 0.000 0.544 115 c N 3.914 122.488 118.600 -0.042 0.000 4.259 115 c HA -0.196 4.374 4.570 -0.000 0.000 0.294 115 c C 0.784 174.999 174.090 0.210 0.000 1.459 115 c CA 0.875 57.236 56.329 0.053 0.000 2.016 115 c CB -3.478 38.984 42.510 -0.080 0.000 1.274 115 c HN 1.200 nan 8.230 nan 0.000 0.792 116 Y N -2.896 117.450 120.300 0.077 0.000 4.409 116 Y HA -0.223 4.327 4.550 -0.000 0.000 0.228 116 Y C 1.433 177.339 175.900 0.010 0.000 1.108 116 Y CA 1.684 59.809 58.100 0.041 0.000 1.955 116 Y CB -1.810 36.639 38.460 -0.018 0.000 1.615 116 Y HN 1.548 nan 8.280 nan 0.000 0.665 117 G N -0.206 108.650 108.800 0.092 0.000 2.168 117 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 117 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 117 G C 0.010 174.941 174.900 0.052 0.000 0.997 117 G CA 0.378 45.511 45.100 0.055 0.000 0.708 117 G HN 0.489 nan 8.290 nan 0.000 0.520 118 L N 1.194 122.456 121.223 0.064 0.000 2.325 118 L HA 0.564 4.904 4.340 -0.000 0.000 0.279 118 L C 1.393 178.272 176.870 0.015 0.000 1.054 118 L CA -0.296 54.572 54.840 0.046 0.000 0.804 118 L CB 1.612 43.702 42.059 0.053 0.000 1.200 118 L HN 0.401 nan 8.230 nan 0.000 0.436 119 S N 0.151 115.855 115.700 0.006 0.000 2.608 119 S HA 0.066 4.536 4.470 -0.000 0.000 0.261 119 S C 1.135 175.758 174.600 0.038 0.000 1.314 119 S CA -0.217 57.966 58.200 -0.029 0.000 0.992 119 S CB 0.432 63.612 63.200 -0.033 0.000 0.935 119 S HN 0.672 nan 8.310 nan 0.000 0.564 120 H N 0.844 119.864 119.070 -0.083 0.000 2.321 120 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 120 H C 2.575 177.873 175.328 -0.051 0.000 1.102 120 H CA 1.730 57.712 56.048 -0.110 0.000 1.266 120 H CB -0.166 29.529 29.762 -0.111 0.000 1.363 120 H HN 0.831 nan 8.280 nan 0.000 0.492 121 S N 0.537 116.312 115.700 0.124 0.000 2.414 121 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 121 S C 1.951 176.624 174.600 0.121 0.000 1.022 121 S CA 0.765 59.029 58.200 0.105 0.000 0.958 121 S CB -0.104 63.143 63.200 0.078 0.000 0.797 121 S HN 0.441 nan 8.310 nan 0.000 0.493 122 Q N 0.050 119.915 119.800 0.109 0.000 2.124 122 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 122 Q C 2.168 178.283 176.000 0.192 0.000 0.977 122 Q CA 1.665 57.551 55.803 0.139 0.000 0.850 122 Q CB -0.329 28.474 28.738 0.108 0.000 0.901 122 Q HN 0.557 nan 8.270 nan 0.000 0.429 123 M N -0.124 119.558 119.600 0.138 0.000 2.099 123 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 123 M C 1.940 178.360 176.300 0.200 0.000 1.067 123 M CA 1.341 56.723 55.300 0.138 0.000 1.124 123 M CB -0.231 32.375 32.600 0.010 0.000 1.353 123 M HN -0.006 nan 8.290 nan 0.000 0.410 124 V N 0.651 120.651 119.914 0.142 0.000 2.287 124 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 124 V C 2.574 178.905 176.094 0.395 0.000 1.053 124 V CA 1.978 64.420 62.300 0.238 0.000 1.027 124 V CB -1.708 30.243 31.823 0.213 0.000 0.646 124 V HN 0.647 nan 8.190 nan 0.000 0.447 125 A N -1.357 121.660 122.820 0.329 0.000 1.902 125 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 125 A C 1.953 179.744 177.584 0.345 0.000 1.181 125 A CA 1.996 54.223 52.037 0.318 0.000 0.623 125 A CB -0.898 18.232 19.000 0.216 0.000 0.818 125 A HN 0.724 nan 8.150 nan 0.000 0.443 126 W N 0.568 121.977 121.300 0.181 0.000 2.355 126 W HA -0.166 4.494 4.660 0.000 0.000 0.309 126 W C 1.887 178.541 176.519 0.225 0.000 1.206 126 W CA 2.109 59.557 57.345 0.172 0.000 1.284 126 W CB -0.200 29.325 29.460 0.108 0.000 1.145 126 W HN 0.310 nan 8.180 nan 0.000 0.502 127 I N -0.687 120.214 120.570 0.552 0.000 2.179 127 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 127 I C 2.572 178.928 176.117 0.399 0.000 1.088 127 I CA 1.458 63.007 61.300 0.416 0.000 1.357 127 I CB -1.105 37.024 38.000 0.215 0.000 1.051 127 I HN 0.032 nan 8.210 nan 0.000 0.409 128 H N 0.352 119.754 119.070 0.555 0.000 2.321 128 H HA -0.257 4.299 4.556 -0.000 0.000 0.295 128 H C 1.885 177.367 175.328 0.257 0.000 1.102 128 H CA 2.260 58.554 56.048 0.410 0.000 1.266 128 H CB -0.489 29.410 29.762 0.228 0.000 1.363 128 H HN 0.377 nan 8.280 nan 0.000 0.492 129 D N -0.082 120.469 120.400 0.252 0.000 2.117 129 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 129 D C 2.182 178.498 176.300 0.027 0.000 0.987 129 D CA 0.656 54.700 54.000 0.074 0.000 0.829 129 D CB -0.396 40.368 40.800 -0.061 0.000 0.961 129 D HN 0.171 nan 8.370 nan 0.000 0.460 130 F N 0.407 120.245 119.950 -0.186 0.000 2.075 130 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 130 F C 2.227 178.111 175.800 0.140 0.000 1.113 130 F CA 1.214 59.116 58.000 -0.163 0.000 1.218 130 F CB -0.527 38.277 39.000 -0.326 0.000 0.984 130 F HN -0.128 nan 8.300 nan 0.000 0.472 131 V N 0.993 121.240 119.914 0.555 0.000 2.287 131 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 131 V C 2.200 178.638 176.094 0.573 0.000 1.053 131 V CA 2.205 64.887 62.300 0.637 0.000 1.027 131 V CB -0.935 31.293 31.823 0.674 0.000 0.646 131 V HN 0.366 nan 8.190 nan 0.000 0.447 132 N N 0.098 119.083 118.700 0.475 0.000 2.120 132 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 132 N C 1.908 177.555 175.510 0.228 0.000 1.024 132 N CA 1.613 54.900 53.050 0.395 0.000 0.852 132 N CB -0.361 38.305 38.487 0.298 0.000 1.003 132 N HN 0.612 nan 8.380 nan 0.000 0.424 133 E N 0.122 120.388 120.200 0.110 0.000 2.077 133 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 133 E C 1.904 178.507 176.600 0.004 0.000 0.989 133 E CA 0.908 57.312 56.400 0.008 0.000 0.800 133 E CB -0.411 29.221 29.700 -0.113 0.000 0.746 133 E HN 0.447 nan 8.360 nan 0.000 0.452 134 Y N -0.184 120.073 120.300 -0.073 0.000 2.145 134 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 134 Y C 2.461 178.355 175.900 -0.010 0.000 1.145 134 Y CA 2.538 60.616 58.100 -0.036 0.000 1.148 134 Y CB -0.504 37.994 38.460 0.063 0.000 0.981 134 Y HN 0.350 nan 8.280 nan 0.000 0.507 135 H N -1.893 117.191 119.070 0.023 0.000 2.389 135 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 135 H C 2.191 177.338 175.328 -0.302 0.000 1.081 135 H CA 2.159 58.017 56.048 -0.317 0.000 1.345 135 H CB -0.387 28.815 29.762 -0.934 0.000 1.393 135 H HN 0.475 nan 8.280 nan 0.000 0.520 136 H N -0.335 118.628 119.070 -0.178 0.000 2.353 136 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 136 H C 2.199 177.384 175.328 -0.238 0.000 1.090 136 H CA 1.849 57.786 56.048 -0.185 0.000 1.327 136 H CB -0.325 29.392 29.762 -0.075 0.000 1.383 136 H HN 0.491 nan 8.280 nan 0.000 0.508 137 A N -0.962 121.748 122.820 -0.183 0.000 1.930 137 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 137 A C 2.333 179.731 177.584 -0.309 0.000 1.175 137 A CA 2.022 53.913 52.037 -0.243 0.000 0.627 137 A CB -0.545 18.300 19.000 -0.258 0.000 0.815 137 A HN 0.647 nan 8.150 nan 0.000 0.443 138 T N -7.018 107.301 114.554 -0.392 0.000 2.959 138 T HA 0.298 4.648 4.350 -0.000 0.000 0.254 138 T C 0.835 175.391 174.700 -0.241 0.000 1.003 138 T CA 1.075 63.016 62.100 -0.266 0.000 0.950 138 T CB 0.285 68.960 68.868 -0.323 0.000 1.090 138 T HN 0.575 nan 8.240 nan 0.000 0.503 139 S N 0.333 115.727 115.700 -0.509 0.000 2.691 139 S HA -0.123 4.347 4.470 -0.000 0.000 0.262 139 S C 0.090 174.274 174.600 -0.693 0.000 1.284 139 S CA 0.692 58.501 58.200 -0.652 0.000 1.372 139 S CB -0.737 62.278 63.200 -0.309 0.000 1.693 139 S HN 0.617 nan 8.310 nan 0.000 0.647 140 R N -0.203 119.976 120.500 -0.535 0.000 2.514 140 R HA 0.395 4.735 4.340 -0.000 0.000 0.301 140 R C -0.664 175.657 176.300 0.035 0.000 0.962 140 R CA -0.501 55.399 56.100 -0.333 0.000 0.882 140 R CB 0.518 30.479 30.300 -0.565 0.000 1.143 140 R HN 0.289 nan 8.270 nan 0.000 0.452 141 W N 4.682 126.162 121.300 0.299 0.000 2.303 141 W HA 0.182 4.841 4.660 -0.000 0.000 0.318 141 W C -1.466 175.173 176.519 0.201 0.000 1.362 141 W CA -1.288 56.237 57.345 0.300 0.000 1.234 141 W CB 0.206 29.783 29.460 0.196 0.000 1.248 141 W HN 0.328 nan 8.180 nan 0.000 0.546 142 P HA 0.052 nan 4.420 nan 0.000 0.272 142 P C -0.316 177.083 177.300 0.164 0.000 1.230 142 P CA 0.021 63.144 63.100 0.038 0.000 0.788 142 P CB 0.782 32.353 31.700 -0.215 0.000 0.949 143 M N 1.174 120.836 119.600 0.102 0.000 2.241 143 M HA 0.320 4.800 4.480 -0.000 0.000 0.335 143 M C 0.459 176.787 176.300 0.047 0.000 1.122 143 M CA 0.020 55.381 55.300 0.101 0.000 1.164 143 M CB 0.184 32.840 32.600 0.092 0.000 1.459 143 M HN 0.201 nan 8.290 nan 0.000 0.461 144 I N 1.954 122.513 120.570 -0.018 0.000 2.362 144 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 144 I C -1.203 174.780 176.117 -0.222 0.000 0.994 144 I CA -0.657 60.564 61.300 -0.132 0.000 1.158 144 I CB 1.238 39.136 38.000 -0.169 0.000 1.315 144 I HN 0.560 nan 8.210 nan 0.000 0.451 145 Y N 7.109 127.222 120.300 -0.311 0.000 2.331 145 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 145 Y C -0.166 175.513 175.900 -0.369 0.000 0.992 145 Y CA 0.111 58.018 58.100 -0.322 0.000 1.121 145 Y CB 1.458 39.741 38.460 -0.294 0.000 1.184 145 Y HN 0.583 nan 8.280 nan 0.000 0.469 146 T N 3.011 117.049 114.554 -0.860 0.000 2.665 146 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 146 T C -1.124 173.200 174.700 -0.626 0.000 1.334 146 T CA -0.212 61.461 62.100 -0.712 0.000 1.011 146 T CB 0.995 69.652 68.868 -0.352 0.000 1.573 146 T HN 0.747 nan 8.240 nan 0.000 0.492 147 T N -0.248 114.104 114.554 -0.337 0.000 2.918 147 T HA 0.738 5.087 4.350 -0.000 0.000 0.286 147 T C 1.518 176.215 174.700 -0.004 0.000 1.026 147 T CA -0.036 61.964 62.100 -0.166 0.000 1.031 147 T CB 1.359 70.211 68.868 -0.027 0.000 1.046 147 T HN 0.780 nan 8.240 nan 0.000 0.479 148 A N 1.160 123.976 122.820 -0.006 0.000 1.908 148 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 148 A C 1.924 179.593 177.584 0.142 0.000 1.181 148 A CA 2.306 54.387 52.037 0.073 0.000 0.627 148 A CB -1.341 17.677 19.000 0.031 0.000 0.818 148 A HN 1.069 nan 8.150 nan 0.000 0.445 149 D N -2.186 118.291 120.400 0.128 0.000 2.097 149 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 149 D C 1.689 178.076 176.300 0.144 0.000 0.989 149 D CA 1.518 55.603 54.000 0.142 0.000 0.827 149 D CB -0.304 40.608 40.800 0.186 0.000 0.966 149 D HN 0.609 nan 8.370 nan 0.000 0.456 150 W N 0.320 121.592 121.300 -0.046 0.000 2.355 150 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 150 W C 2.132 178.620 176.519 -0.052 0.000 1.206 150 W CA 1.313 58.546 57.345 -0.186 0.000 1.284 150 W CB -0.488 28.630 29.460 -0.572 0.000 1.145 150 W HN 0.176 nan 8.180 nan 0.000 0.502 151 W N 1.419 122.793 121.300 0.123 0.000 2.363 151 W HA -0.263 4.397 4.660 -0.001 0.000 0.296 151 W C 1.776 178.209 176.519 -0.143 0.000 1.212 151 W CA 1.819 59.199 57.345 0.058 0.000 1.260 151 W CB -0.674 28.860 29.460 0.123 0.000 1.131 151 W HN -0.096 nan 8.180 nan 0.000 0.530 152 N N 0.467 119.184 118.700 0.029 0.000 2.013 152 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 152 N C 1.868 177.214 175.510 -0.273 0.000 1.051 152 N CA 2.070 55.061 53.050 -0.098 0.000 0.851 152 N CB -1.061 37.421 38.487 -0.007 0.000 1.044 152 N HN 0.186 nan 8.380 nan 0.000 0.422 153 R N 0.165 120.512 120.500 -0.256 0.000 2.091 153 R HA -0.020 4.319 4.340 -0.000 0.000 0.238 153 R C 1.606 177.682 176.300 -0.373 0.000 1.136 153 R CA 1.606 57.555 56.100 -0.251 0.000 0.959 153 R CB -0.218 29.954 30.300 -0.213 0.000 0.856 153 R HN 0.270 nan 8.270 nan 0.000 0.437 154 c N -1.118 117.008 118.600 -0.791 0.000 2.865 154 c HA 0.190 4.760 4.570 -0.000 0.000 0.280 154 c C 1.999 175.647 174.090 -0.737 0.000 1.255 154 c CA 0.527 56.327 56.329 -0.881 0.000 1.705 154 c CB 0.398 41.835 42.510 -1.787 0.000 2.080 154 c HN 0.725 nan 8.230 nan 0.000 0.591 155 T N -3.723 110.265 114.554 -0.945 0.000 3.043 155 T HA 0.352 4.701 4.350 -0.000 0.000 0.272 155 T C 1.270 175.394 174.700 -0.960 0.000 0.990 155 T CA 1.001 62.576 62.100 -0.875 0.000 0.897 155 T CB 0.140 68.321 68.868 -1.145 0.000 1.111 155 T HN 0.764 nan 8.240 nan 0.000 0.529 156 G N 2.438 110.478 108.800 -1.268 0.000 2.246 156 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 156 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 156 G C 0.230 174.921 174.900 -0.348 0.000 1.055 156 G CA 0.288 44.895 45.100 -0.821 0.000 0.851 156 G HN 1.045 nan 8.290 nan 0.000 0.500 157 N N -2.191 116.322 118.700 -0.311 0.000 2.725 157 N HA -0.045 4.695 4.740 -0.000 0.000 0.251 157 N C 0.739 176.326 175.510 0.128 0.000 1.031 157 N CA 1.924 54.986 53.050 0.020 0.000 0.720 157 N CB -1.157 37.395 38.487 0.108 0.000 0.930 157 N HN 1.961 nan 8.380 nan 0.000 0.543 158 A N 0.727 123.535 122.820 -0.020 0.000 2.520 158 A HA 0.258 4.578 4.320 -0.000 0.000 0.245 158 A C 0.797 178.636 177.584 0.424 0.000 1.072 158 A CA 0.316 52.448 52.037 0.158 0.000 0.761 158 A CB 0.367 19.406 19.000 0.066 0.000 1.004 158 A HN 0.460 nan 8.150 nan 0.000 0.499 159 K N 0.666 121.188 120.400 0.205 0.000 2.362 159 K HA 0.634 4.954 4.320 -0.000 0.000 0.245 159 K C 1.085 177.681 176.600 -0.008 0.000 1.040 159 K CA 0.079 56.418 56.287 0.086 0.000 0.961 159 K CB 0.559 33.062 32.500 0.006 0.000 1.252 159 K HN 1.343 nan 8.250 nan 0.000 0.503 160 G N -0.204 108.476 108.800 -0.201 0.000 2.179 160 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 160 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 160 G C 0.370 174.861 174.900 -0.683 0.000 0.990 160 G CA -0.154 44.714 45.100 -0.387 0.000 0.646 160 G HN 0.477 nan 8.290 nan 0.000 0.517 161 F N 0.523 120.201 119.950 -0.452 0.000 2.740 161 F HA 0.352 4.879 4.527 -0.000 0.000 0.304 161 F C 2.492 177.762 175.800 -0.884 0.000 1.098 161 F CA 0.759 58.399 58.000 -0.601 0.000 1.258 161 F CB -0.089 38.578 39.000 -0.554 0.000 1.061 161 F HN 0.166 nan 8.300 nan 0.000 0.598 162 G N 0.670 108.849 108.800 -1.036 0.000 2.450 162 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.220 162 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.220 162 G C 1.227 175.865 174.900 -0.437 0.000 1.130 162 G CA 1.498 45.931 45.100 -1.112 0.000 0.760 162 G HN 0.427 nan 8.290 nan 0.000 0.557 163 D N -0.649 119.541 120.400 -0.352 0.000 2.339 163 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 163 D C 1.643 177.804 176.300 -0.233 0.000 1.050 163 D CA 0.364 54.231 54.000 -0.222 0.000 0.856 163 D CB 0.139 40.818 40.800 -0.202 0.000 0.922 163 D HN 0.347 nan 8.370 nan 0.000 0.518 164 K N -0.710 119.493 120.400 -0.328 0.000 2.524 164 K HA 0.227 4.546 4.320 -0.000 0.000 0.210 164 K C 0.065 176.581 176.600 -0.139 0.000 1.340 164 K CA 0.040 56.003 56.287 -0.540 0.000 0.880 164 K CB 0.569 32.256 32.500 -1.354 0.000 1.616 164 K HN -0.014 nan 8.250 nan 0.000 0.457 165 C N 4.375 123.689 119.300 0.022 0.000 2.325 165 C HA 0.385 4.844 4.460 -0.000 0.000 0.347 165 C C -2.418 172.808 174.990 0.393 0.000 1.263 165 C CA -1.661 57.530 59.018 0.287 0.000 1.806 165 C CB 0.206 28.166 27.740 0.368 0.000 2.405 165 C HN 0.237 nan 8.230 nan 0.000 0.537 166 P HA 0.100 nan 4.420 nan 0.000 0.265 166 P C -0.451 176.888 177.300 0.065 0.000 1.193 166 P CA -0.128 63.089 63.100 0.195 0.000 0.765 166 P CB 0.393 32.183 31.700 0.150 0.000 0.823 167 L N 5.572 126.698 121.223 -0.162 0.000 2.276 167 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 167 L C -0.810 175.914 176.870 -0.243 0.000 1.061 167 L CA -0.177 54.309 54.840 -0.590 0.000 0.807 167 L CB 0.956 42.288 42.059 -1.211 0.000 1.177 167 L HN 0.055 nan 8.230 nan 0.000 0.429 168 V N 6.746 126.535 119.914 -0.208 0.000 2.311 168 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 168 V C -0.284 175.717 176.094 -0.156 0.000 1.022 168 V CA -0.541 61.749 62.300 -0.017 0.000 0.830 168 V CB 1.028 32.940 31.823 0.148 0.000 1.012 168 V HN 0.592 nan 8.190 nan 0.000 0.452 169 L N 5.377 126.542 121.223 -0.097 0.000 2.280 169 L HA 0.806 5.146 4.340 -0.000 0.000 0.287 169 L C 0.455 177.285 176.870 -0.067 0.000 1.023 169 L CA -0.268 54.453 54.840 -0.199 0.000 0.819 169 L CB 1.185 43.141 42.059 -0.171 0.000 1.212 169 L HN 0.680 nan 8.230 nan 0.000 0.420 170 A N 4.853 127.545 122.820 -0.214 0.000 2.309 170 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 170 A C -0.226 177.340 177.584 -0.029 0.000 1.206 170 A CA 0.222 52.233 52.037 -0.042 0.000 0.850 170 A CB 0.208 19.106 19.000 -0.169 0.000 1.118 170 A HN 1.259 nan 8.150 nan 0.000 0.523 171 A N 3.030 125.962 122.820 0.188 0.000 2.579 171 A HA 0.527 4.847 4.320 -0.000 0.000 0.288 171 A C -1.518 176.355 177.584 0.481 0.000 1.079 171 A CA -0.555 51.583 52.037 0.167 0.000 0.889 171 A CB 0.339 19.393 19.000 0.091 0.000 1.439 171 A HN 0.629 nan 8.150 nan 0.000 0.399 172 Y N 1.225 121.608 120.300 0.138 0.000 2.452 172 Y HA 0.703 5.253 4.550 -0.000 0.000 0.348 172 Y C 0.970 176.949 175.900 0.133 0.000 0.985 172 Y CA -0.605 57.553 58.100 0.098 0.000 1.214 172 Y CB 1.117 39.593 38.460 0.027 0.000 1.136 172 Y HN 0.768 nan 8.280 nan 0.000 0.523 173 S N 0.544 116.472 115.700 0.380 0.000 2.595 173 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 173 S C 0.580 175.375 174.600 0.325 0.000 1.145 173 S CA -0.087 58.289 58.200 0.292 0.000 0.825 173 S CB 0.578 63.919 63.200 0.234 0.000 1.107 173 S HN 0.541 nan 8.310 nan 0.000 0.461 174 S N 1.325 117.151 115.700 0.210 0.000 2.453 174 S HA 0.160 4.629 4.470 -0.000 0.000 0.231 174 S C 0.686 175.448 174.600 0.270 0.000 1.005 174 S CA 0.711 59.030 58.200 0.200 0.000 0.949 174 S CB -0.591 62.676 63.200 0.111 0.000 0.774 174 S HN 1.257 nan 8.310 nan 0.000 0.510 175 S N 1.451 117.271 115.700 0.200 0.000 2.532 175 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 175 S C -3.254 171.156 174.600 -0.318 0.000 1.083 175 S CA -1.923 56.304 58.200 0.045 0.000 1.025 175 S CB 1.294 64.494 63.200 -0.001 0.000 1.056 175 S HN 0.025 nan 8.310 nan 0.000 0.494 176 P HA 0.252 nan 4.420 nan 0.000 0.267 176 P C -2.516 174.298 177.300 -0.810 0.000 1.200 176 P CA -1.037 61.153 63.100 -1.517 0.000 0.772 176 P CB -0.706 30.527 31.700 -0.778 0.000 0.855 177 P HA 0.163 nan 4.420 nan 0.000 0.276 177 P C 0.080 177.269 177.300 -0.184 0.000 1.235 177 P CA 0.013 62.858 63.100 -0.424 0.000 0.772 177 P CB 1.025 32.467 31.700 -0.431 0.000 0.871 178 K N 0.509 120.847 120.400 -0.102 0.000 2.356 178 K HA 0.072 4.391 4.320 -0.000 0.000 0.195 178 K C 0.415 177.007 176.600 -0.013 0.000 1.037 178 K CA 0.614 56.880 56.287 -0.034 0.000 1.014 178 K CB 0.067 32.549 32.500 -0.030 0.000 0.815 178 K HN 0.419 nan 8.250 nan 0.000 0.507 179 T N 2.987 117.526 114.554 -0.026 0.000 2.776 179 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 179 T C -0.234 174.465 174.700 -0.001 0.000 0.921 179 T CA -0.038 62.059 62.100 -0.004 0.000 1.038 179 T CB 0.304 69.168 68.868 -0.006 0.000 0.910 179 T HN -0.044 nan 8.240 nan 0.000 0.536 180 I N 6.676 127.264 120.570 0.030 0.000 2.378 180 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 180 I C -1.729 174.438 176.117 0.083 0.000 0.992 180 I CA -3.437 57.889 61.300 0.043 0.000 1.154 180 I CB 1.043 39.094 38.000 0.084 0.000 1.315 180 I HN 0.336 nan 8.210 nan 0.000 0.448 181 P HA 0.274 nan 4.420 nan 0.000 0.273 181 P C 0.460 177.956 177.300 0.326 0.000 1.250 181 P CA 0.367 63.564 63.100 0.161 0.000 0.793 181 P CB 0.842 32.517 31.700 -0.041 0.000 1.011 182 G N 2.084 111.123 108.800 0.397 0.000 2.566 182 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.280 182 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.280 182 G C 0.118 175.107 174.900 0.149 0.000 1.225 182 G CA 0.697 46.011 45.100 0.356 0.000 0.966 182 G HN 0.726 nan 8.290 nan 0.000 0.560 183 D N -0.752 119.620 120.400 -0.046 0.000 2.424 183 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 183 D C 0.427 176.653 176.300 -0.124 0.000 1.150 183 D CA -0.462 53.484 54.000 -0.089 0.000 0.831 183 D CB -0.245 40.472 40.800 -0.138 0.000 0.981 183 D HN 0.490 nan 8.370 nan 0.000 0.500 184 W N 1.661 122.934 121.300 -0.046 0.000 2.223 184 W HA 0.103 4.763 4.660 -0.000 0.000 0.334 184 W C 1.167 177.648 176.519 -0.064 0.000 1.334 184 W CA -0.281 57.021 57.345 -0.072 0.000 1.246 184 W CB 0.811 30.206 29.460 -0.109 0.000 1.184 184 W HN 0.015 nan 8.180 nan 0.000 0.563 185 K N 0.864 121.343 120.400 0.131 0.000 2.137 185 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 185 K C 0.991 177.595 176.600 0.007 0.000 1.052 185 K CA 0.936 57.245 56.287 0.036 0.000 0.961 185 K CB 0.233 32.726 32.500 -0.013 0.000 0.741 185 K HN 0.286 nan 8.250 nan 0.000 0.452 186 T N -1.007 113.548 114.554 0.002 0.000 2.739 186 T HA 0.267 4.617 4.350 -0.000 0.000 0.303 186 T C -1.794 172.842 174.700 -0.106 0.000 1.389 186 T CA -1.083 60.934 62.100 -0.139 0.000 1.001 186 T CB 0.616 69.260 68.868 -0.374 0.000 1.436 186 T HN 0.285 nan 8.240 nan 0.000 0.500 187 W N 1.950 123.168 121.300 -0.136 0.000 2.251 187 W HA 0.432 5.091 4.660 -0.000 0.000 0.329 187 W C 0.138 176.567 176.519 -0.150 0.000 1.234 187 W CA -0.636 56.604 57.345 -0.176 0.000 1.228 187 W CB -0.629 28.742 29.460 -0.148 0.000 1.135 187 W HN 0.625 nan 8.180 nan 0.000 0.576 188 T N 2.471 117.058 114.554 0.055 0.000 2.939 188 T HA 0.151 4.501 4.350 -0.000 0.000 0.254 188 T C 0.736 175.521 174.700 0.140 0.000 1.041 188 T CA 0.799 62.872 62.100 -0.044 0.000 1.142 188 T CB 0.078 68.967 68.868 0.034 0.000 0.874 188 T HN 0.266 nan 8.240 nan 0.000 0.452 189 I N 0.239 121.022 120.570 0.356 0.000 2.608 189 I HA 0.426 4.595 4.170 -0.000 0.000 0.295 189 I C -1.598 174.782 176.117 0.438 0.000 1.049 189 I CA -1.115 60.460 61.300 0.458 0.000 1.063 189 I CB 2.625 40.822 38.000 0.328 0.000 1.248 189 I HN 0.224 nan 8.210 nan 0.000 0.424 190 W N 6.846 128.158 121.300 0.021 0.000 2.411 190 W HA 0.401 5.061 4.660 -0.000 0.000 0.317 190 W C -0.748 175.689 176.519 -0.136 0.000 1.030 190 W CA -0.972 56.132 57.345 -0.402 0.000 1.239 190 W CB 1.084 29.774 29.460 -1.284 0.000 1.304 190 W HN 0.439 nan 8.180 nan 0.000 0.437 191 Q N 5.891 125.659 119.800 -0.054 0.000 2.361 191 Q HA 0.065 4.405 4.340 -0.000 0.000 0.250 191 Q C 1.036 176.790 176.000 -0.411 0.000 1.023 191 Q CA 0.103 55.818 55.803 -0.146 0.000 0.915 191 Q CB 0.615 29.477 28.738 0.207 0.000 1.238 191 Q HN 0.713 nan 8.270 nan 0.000 0.451 192 N N 1.638 119.791 118.700 -0.912 0.000 2.325 192 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 192 N C -0.256 174.868 175.510 -0.643 0.000 1.088 192 N CA 0.348 52.706 53.050 -1.153 0.000 0.879 192 N CB 0.607 37.919 38.487 -1.957 0.000 0.983 192 N HN 0.403 nan 8.380 nan 0.000 0.471 193 S N -0.019 115.178 115.700 -0.838 0.000 2.587 193 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 193 S C -1.547 172.454 174.600 -0.997 0.000 1.154 193 S CA -0.558 56.996 58.200 -1.077 0.000 0.824 193 S CB 1.200 64.096 63.200 -0.507 0.000 1.118 193 S HN 0.096 nan 8.310 nan 0.000 0.462 194 D N -0.548 119.362 120.400 -0.818 0.000 2.427 194 D HA 0.325 4.964 4.640 -0.000 0.000 0.224 194 D C 0.362 176.575 176.300 -0.145 0.000 1.157 194 D CA -0.025 53.791 54.000 -0.308 0.000 0.828 194 D CB -0.002 40.770 40.800 -0.046 0.000 0.974 194 D HN 0.790 nan 8.370 nan 0.000 0.498 195 K N 0.572 120.869 120.400 -0.171 0.000 3.253 195 K HA 0.191 4.511 4.320 -0.000 0.000 0.174 195 K C -0.864 175.682 176.600 -0.091 0.000 1.071 195 K CA -0.922 55.300 56.287 -0.108 0.000 0.836 195 K CB -0.656 31.772 32.500 -0.120 0.000 0.922 195 K HN 0.232 nan 8.250 nan 0.000 0.565 196 Y N 2.557 122.749 120.300 -0.180 0.000 2.511 196 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 196 Y C 1.736 177.480 175.900 -0.260 0.000 1.177 196 Y CA 0.077 58.047 58.100 -0.216 0.000 1.422 196 Y CB 1.340 39.690 38.460 -0.184 0.000 1.271 196 Y HN 0.524 nan 8.280 nan 0.000 0.550 197 K N 2.606 122.381 120.400 -1.040 0.000 2.360 197 K HA -0.186 4.133 4.320 -0.000 0.000 0.201 197 K C 0.224 176.180 176.600 -1.073 0.000 1.046 197 K CA 2.136 57.857 56.287 -0.943 0.000 0.945 197 K CB -0.304 31.659 32.500 -0.894 0.000 0.750 197 K HN 0.855 nan 8.250 nan 0.000 0.464 198 H N 0.145 118.569 119.070 -1.076 0.000 2.542 198 H HA 0.296 4.851 4.556 -0.000 0.000 0.283 198 H C 0.115 175.255 175.328 -0.313 0.000 1.059 198 H CA 0.045 55.715 56.048 -0.629 0.000 1.162 198 H CB 1.233 30.591 29.762 -0.673 0.000 1.539 198 H HN 0.497 nan 8.280 nan 0.000 0.543 199 G N -0.729 108.003 108.800 -0.113 0.000 2.525 199 G HA2 0.319 4.279 3.960 -0.000 0.000 0.685 199 G HA3 0.319 4.279 3.960 -0.000 0.000 0.685 199 G C 0.203 175.246 174.900 0.239 0.000 1.285 199 G CA -0.629 44.508 45.100 0.061 0.000 0.849 199 G HN 0.783 nan 8.290 nan 0.000 0.653 200 G N 0.880 109.783 108.800 0.171 0.000 2.569 200 G HA2 0.116 4.076 3.960 -0.000 0.000 0.259 200 G HA3 0.116 4.076 3.960 -0.000 0.000 0.259 200 G C -0.292 174.693 174.900 0.142 0.000 1.263 200 G CA 0.592 45.796 45.100 0.173 0.000 0.928 200 G HN 1.459 nan 8.290 nan 0.000 0.572 201 D N 0.140 120.601 120.400 0.103 0.000 2.181 201 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 201 D C 0.187 176.470 176.300 -0.030 0.000 1.020 201 D CA 0.192 54.191 54.000 -0.002 0.000 0.891 201 D CB 1.679 42.460 40.800 -0.032 0.000 1.187 201 D HN 0.491 nan 8.370 nan 0.000 0.443 202 S N 0.928 116.548 115.700 -0.134 0.000 2.545 202 S HA 0.237 4.707 4.470 -0.000 0.000 0.275 202 S C -0.739 173.689 174.600 -0.286 0.000 1.299 202 S CA -0.509 57.545 58.200 -0.244 0.000 1.048 202 S CB 0.465 63.544 63.200 -0.200 0.000 0.938 202 S HN 0.247 nan 8.310 nan 0.000 0.496 203 D N 2.733 122.968 120.400 -0.274 0.000 2.671 203 D HA 0.407 5.047 4.640 -0.000 0.000 0.232 203 D C -0.955 175.352 176.300 0.011 0.000 1.114 203 D CA -0.710 53.226 54.000 -0.106 0.000 0.858 203 D CB 1.671 42.531 40.800 0.100 0.000 1.544 203 D HN 0.375 nan 8.370 nan 0.000 0.471 204 K N 1.396 121.892 120.400 0.160 0.000 2.426 204 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 204 K C -0.742 176.245 176.600 0.644 0.000 0.936 204 K CA -0.742 55.769 56.287 0.373 0.000 0.801 204 K CB 2.007 34.677 32.500 0.283 0.000 1.139 204 K HN 0.367 nan 8.250 nan 0.000 0.424 205 F N 2.533 122.805 119.950 0.536 0.000 2.399 205 F HA 0.233 4.759 4.527 -0.000 0.000 0.342 205 F C 0.614 176.632 175.800 0.364 0.000 1.106 205 F CA -0.563 57.632 58.000 0.324 0.000 1.196 205 F CB 0.783 39.795 39.000 0.019 0.000 1.163 205 F HN 0.385 nan 8.300 nan 0.000 0.547 206 N N 3.968 122.191 118.700 -0.795 0.000 2.555 206 N HA 0.477 5.217 4.740 -0.000 0.000 0.244 206 N C -0.156 174.833 175.510 -0.868 0.000 1.114 206 N CA 0.918 53.490 53.050 -0.798 0.000 0.963 206 N CB 0.020 37.777 38.487 -1.217 0.000 1.276 206 N HN 1.056 nan 8.380 nan 0.000 0.510 207 G N 3.022 111.656 108.800 -0.277 0.000 2.331 207 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.402 207 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.402 207 G C -3.291 171.806 174.900 0.328 0.000 1.275 207 G CA -0.931 44.183 45.100 0.023 0.000 1.003 207 G HN 0.360 nan 8.290 nan 0.000 0.500 208 P HA 0.419 nan 4.420 nan 0.000 0.281 208 P C 1.009 178.437 177.300 0.213 0.000 1.281 208 P CA -0.470 62.769 63.100 0.232 0.000 0.811 208 P CB 0.910 32.695 31.700 0.141 0.000 1.154 209 M N 1.141 120.813 119.600 0.120 0.000 2.202 209 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 209 M C 1.655 177.954 176.300 -0.001 0.000 1.063 209 M CA 2.575 57.896 55.300 0.034 0.000 1.097 209 M CB -1.719 30.910 32.600 0.048 0.000 1.382 209 M HN 0.467 nan 8.290 nan 0.000 0.413 210 T N -2.410 112.170 114.554 0.044 0.000 2.788 210 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 210 T C 1.776 176.498 174.700 0.038 0.000 1.044 210 T CA 1.188 63.310 62.100 0.036 0.000 1.139 210 T CB -0.481 68.417 68.868 0.050 0.000 0.867 210 T HN 0.405 nan 8.240 nan 0.000 0.454 211 Q N 0.508 120.363 119.800 0.092 0.000 2.123 211 Q HA 0.159 4.499 4.340 -0.000 0.000 0.199 211 Q C 2.390 178.385 176.000 -0.007 0.000 0.966 211 Q CA 0.691 56.589 55.803 0.157 0.000 0.845 211 Q CB -0.646 28.300 28.738 0.347 0.000 0.907 211 Q HN 0.471 nan 8.270 nan 0.000 0.439 212 L N 1.306 122.274 121.223 -0.424 0.000 2.046 212 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 212 L C 2.218 178.864 176.870 -0.373 0.000 1.077 212 L CA 1.681 55.935 54.840 -0.977 0.000 0.747 212 L CB -0.339 41.052 42.059 -1.114 0.000 0.896 212 L HN 0.030 nan 8.230 nan 0.000 0.432 213 R N -0.324 120.068 120.500 -0.180 0.000 2.105 213 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 213 R C 2.181 178.476 176.300 -0.008 0.000 1.135 213 R CA 1.695 57.757 56.100 -0.064 0.000 0.967 213 R CB -0.340 29.946 30.300 -0.023 0.000 0.861 213 R HN 0.441 nan 8.270 nan 0.000 0.442 214 K N 0.451 120.854 120.400 0.004 0.000 2.148 214 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 214 K C 2.023 178.659 176.600 0.060 0.000 1.050 214 K CA 0.811 57.127 56.287 0.049 0.000 0.942 214 K CB -0.182 32.357 32.500 0.064 0.000 0.724 214 K HN 0.044 nan 8.250 nan 0.000 0.446 215 L N 1.215 122.453 121.223 0.025 0.000 2.046 215 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 215 L C 2.203 179.115 176.870 0.070 0.000 1.077 215 L CA 1.710 56.575 54.840 0.042 0.000 0.747 215 L CB -0.579 41.485 42.059 0.010 0.000 0.896 215 L HN 0.109 nan 8.230 nan 0.000 0.432 216 A N -0.884 121.983 122.820 0.078 0.000 1.873 216 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 216 A C 2.440 180.257 177.584 0.389 0.000 1.186 216 A CA 1.968 54.136 52.037 0.218 0.000 0.616 216 A CB -1.052 18.023 19.000 0.126 0.000 0.823 216 A HN 0.642 nan 8.150 nan 0.000 0.442 217 S N -1.470 114.387 115.700 0.261 0.000 2.470 217 S HA 0.393 4.863 4.470 -0.000 0.000 0.225 217 S C 1.311 176.135 174.600 0.374 0.000 1.006 217 S CA 0.975 59.371 58.200 0.327 0.000 0.934 217 S CB -0.953 62.348 63.200 0.168 0.000 0.778 217 S HN 2.078 nan 8.310 nan 0.000 0.517 218 G N 0.000 108.908 108.800 0.180 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 218 G CA 0.000 45.131 45.100 0.052 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925