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 3gvz_1_B DATA FIRST_RESID 26 DATA SEQUENCE CTLWGAAGTA SXEGSLLAKN RDWKPDHAQS LRLLHPEHGY AYLGLYADNG DATA SEQUENCE SEPGIKAGVN QKGLAVVAAE ASSLPRALRX XXXXXGVLTR LLRDYGSLDE DATA SEQUENCE VASAADKLFA QARPVFLLLA DAGGLXQVEI GQHGRYRLIR QQSGTLAHTN DATA SEQUENCE HYADTSLLDG AQTIGPSSQA RLERIRFLLD QHPAHTLSEF ERLSRDRHDG DATA SEQUENCE PDNSLWRSGR EHTLAGWRIA LPAGAPPRLQ LTLANPGRAE RDGDYALDSA DATA SEQUENCE FWAQPARTLL PK 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 26 C HA 0.000 nan 4.460 nan 0.000 0.325 26 C C 0.000 175.065 174.990 0.125 0.000 1.270 26 C CA 0.000 59.091 59.018 0.122 0.000 1.963 26 C CB 0.000 27.822 27.740 0.136 0.000 2.134 27 T N 3.402 118.057 114.554 0.168 0.000 2.792 27 T HA 0.732 5.081 4.350 -0.001 0.000 0.280 27 T C -0.595 174.327 174.700 0.370 0.000 0.990 27 T CA -0.409 61.819 62.100 0.212 0.000 0.960 27 T CB 0.667 69.632 68.868 0.162 0.000 0.939 27 T HN 0.496 nan 8.240 nan 0.000 0.439 28 L N 3.670 125.089 121.223 0.326 0.000 2.346 28 L HA 0.914 5.253 4.340 -0.001 0.000 0.274 28 L C -0.884 176.253 176.870 0.446 0.000 1.007 28 L CA -1.074 53.944 54.840 0.296 0.000 0.818 28 L CB 1.732 43.863 42.059 0.121 0.000 1.284 28 L HN 0.899 nan 8.230 nan 0.000 0.424 29 W N 1.421 122.736 121.300 0.026 0.000 3.161 29 W HA 0.773 5.433 4.660 0.000 0.000 0.314 29 W C -1.146 175.446 176.519 0.120 0.000 1.245 29 W CA -0.739 56.611 57.345 0.007 0.000 1.191 29 W CB 0.994 30.381 29.460 -0.120 0.000 1.392 29 W HN 0.698 nan 8.180 nan 0.000 0.568 30 G N 0.448 109.403 108.800 0.259 0.000 2.646 30 G HA2 0.831 4.790 3.960 -0.001 0.000 0.291 30 G HA3 0.831 4.790 3.960 -0.001 0.000 0.291 30 G C -2.051 173.048 174.900 0.332 0.000 1.445 30 G CA -0.325 44.940 45.100 0.275 0.000 0.814 30 G HN 1.408 nan 8.290 nan 0.000 0.495 31 A N -0.748 122.267 122.820 0.325 0.000 2.380 31 A HA 1.079 5.398 4.320 -0.001 0.000 0.315 31 A C -0.054 177.619 177.584 0.148 0.000 1.101 31 A CA 0.001 52.206 52.037 0.280 0.000 0.771 31 A CB 1.781 21.027 19.000 0.410 0.000 1.287 31 A HN 2.429 nan 8.150 nan 0.000 0.436 32 A N 0.071 122.968 122.820 0.128 0.000 2.587 32 A HA 0.939 5.258 4.320 -0.001 0.000 0.293 32 A C 0.460 178.085 177.584 0.068 0.000 1.087 32 A CA 0.301 52.385 52.037 0.078 0.000 0.692 32 A CB 0.691 19.734 19.000 0.071 0.000 1.291 32 A HN 2.897 nan 8.150 nan 0.000 0.407 33 G N 0.060 108.887 108.800 0.045 0.000 2.598 33 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.244 33 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.244 33 G C 0.956 175.874 174.900 0.030 0.000 1.302 33 G CA 0.750 45.872 45.100 0.036 0.000 0.903 33 G HN 2.390 nan 8.290 nan 0.000 0.575 34 T N -1.659 112.909 114.554 0.023 0.000 3.118 34 T HA 0.252 4.602 4.350 -0.001 0.000 0.269 34 T C 2.028 176.733 174.700 0.008 0.000 1.166 34 T CA 1.849 63.955 62.100 0.011 0.000 1.073 34 T CB -0.252 68.620 68.868 0.007 0.000 0.884 34 T HN 2.028 nan 8.240 nan 0.000 0.550 35 A N -0.050 122.791 122.820 0.035 0.000 2.251 35 A HA 0.534 4.853 4.320 -0.001 0.000 0.209 35 A C 1.313 178.939 177.584 0.069 0.000 1.187 35 A CA 0.132 52.203 52.037 0.056 0.000 0.823 35 A CB -0.051 19.034 19.000 0.142 0.000 0.846 35 A HN 0.537 nan 8.150 nan 0.000 0.486 39 G N 1.210 109.987 108.800 -0.040 0.000 2.660 39 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.247 39 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.247 39 G C -0.159 174.721 174.900 -0.032 0.000 1.328 39 G CA -0.481 44.602 45.100 -0.027 0.000 0.884 39 G HN 0.109 nan 8.290 nan 0.000 0.531 40 S N 0.013 115.706 115.700 -0.012 0.000 2.596 40 S HA 0.342 4.811 4.470 -0.001 0.000 0.298 40 S C 0.668 175.248 174.600 -0.033 0.000 1.255 40 S CA 0.218 58.417 58.200 -0.001 0.000 1.083 40 S CB -0.095 63.117 63.200 0.020 0.000 0.837 40 S HN 0.592 nan 8.310 nan 0.000 0.499 41 L N 4.115 125.308 121.223 -0.050 0.000 2.307 41 L HA 0.617 4.956 4.340 -0.001 0.000 0.284 41 L C -0.622 176.243 176.870 -0.008 0.000 1.023 41 L CA -0.835 53.928 54.840 -0.128 0.000 0.810 41 L CB 1.419 43.226 42.059 -0.419 0.000 1.231 41 L HN 0.419 nan 8.230 nan 0.000 0.423 42 L N 3.595 124.818 121.223 0.001 0.000 2.406 42 L HA 0.851 5.190 4.340 -0.001 0.000 0.272 42 L C -0.699 176.177 176.870 0.010 0.000 0.980 42 L CA -0.138 54.724 54.840 0.036 0.000 0.831 42 L CB 1.602 43.725 42.059 0.106 0.000 1.253 42 L HN 0.657 nan 8.230 nan 0.000 0.406 43 A N 4.468 127.140 122.820 -0.248 0.000 2.413 43 A HA 0.913 5.232 4.320 -0.001 0.000 0.307 43 A C -1.249 176.062 177.584 -0.455 0.000 1.087 43 A CA -0.653 51.084 52.037 -0.499 0.000 0.750 43 A CB 1.726 19.879 19.000 -1.411 0.000 1.296 43 A HN 0.502 nan 8.150 nan 0.000 0.423 44 K N 1.535 121.840 120.400 -0.158 0.000 2.565 44 K HA 0.294 4.613 4.320 -0.001 0.000 0.251 44 K C -1.959 174.752 176.600 0.184 0.000 0.956 44 K CA -0.413 55.886 56.287 0.020 0.000 0.809 44 K CB 1.594 34.065 32.500 -0.048 0.000 1.267 44 K HN 0.701 nan 8.250 nan 0.000 0.438 45 N N 2.499 121.365 118.700 0.276 0.000 2.501 45 N HA 0.237 4.977 4.740 -0.001 0.000 0.245 45 N C -0.827 174.766 175.510 0.138 0.000 0.974 45 N CA -0.398 52.803 53.050 0.252 0.000 0.941 45 N CB 1.018 39.698 38.487 0.323 0.000 1.122 45 N HN 0.362 nan 8.380 nan 0.000 0.507 46 R N 2.136 122.695 120.500 0.099 0.000 2.242 46 R HA 0.170 4.510 4.340 -0.001 0.000 0.334 46 R C -1.095 175.249 176.300 0.073 0.000 1.071 46 R CA -0.238 55.917 56.100 0.091 0.000 0.922 46 R CB 0.107 30.458 30.300 0.085 0.000 1.023 46 R HN 0.387 nan 8.270 nan 0.000 0.458 47 D N 4.406 124.876 120.400 0.118 0.000 2.256 47 D HA 0.359 4.998 4.640 -0.001 0.000 0.246 47 D C -0.729 175.732 176.300 0.268 0.000 1.042 47 D CA -0.070 53.993 54.000 0.105 0.000 0.841 47 D CB 1.298 42.125 40.800 0.044 0.000 1.223 47 D HN 0.460 nan 8.370 nan 0.000 0.470 48 W N 1.464 122.764 121.300 -0.000 0.000 3.064 48 W HA 0.121 4.781 4.660 -0.001 0.000 0.328 48 W C -1.202 175.305 176.519 -0.021 0.000 1.210 48 W CA -0.590 56.774 57.345 0.032 0.000 1.178 48 W CB 1.196 30.738 29.460 0.137 0.000 1.416 48 W HN 0.202 nan 8.180 nan 0.000 0.568 49 K N 5.012 125.376 120.400 -0.061 0.000 2.436 49 K HA 0.034 4.353 4.320 -0.001 0.000 0.282 49 K C -1.707 174.974 176.600 0.135 0.000 1.044 49 K CA -0.578 55.696 56.287 -0.021 0.000 1.028 49 K CB 0.751 33.216 32.500 -0.057 0.000 0.919 49 K HN -0.062 nan 8.250 nan 0.000 0.474 50 P HA -0.021 nan 4.420 nan 0.000 0.238 50 P C -1.091 176.165 177.300 -0.073 0.000 1.729 50 P CA 0.117 63.124 63.100 -0.155 0.000 1.055 50 P CB -0.137 31.370 31.700 -0.322 0.000 1.980 51 D N -0.099 120.312 120.400 0.019 0.000 2.563 51 D HA 0.041 4.680 4.640 -0.001 0.000 0.237 51 D C 0.538 176.923 176.300 0.141 0.000 1.282 51 D CA -0.307 53.748 54.000 0.091 0.000 0.816 51 D CB -0.253 40.647 40.800 0.166 0.000 1.066 51 D HN 0.409 nan 8.370 nan 0.000 0.501 52 H N -2.133 116.962 119.070 0.041 0.000 2.933 52 H HA 0.768 5.324 4.556 -0.001 0.000 0.310 52 H C -1.713 173.619 175.328 0.006 0.000 1.351 52 H CA -1.202 54.849 56.048 0.005 0.000 1.137 52 H CB 1.026 30.757 29.762 -0.052 0.000 1.853 52 H HN 0.006 nan 8.280 nan 0.000 0.539 53 A N 1.107 124.029 122.820 0.169 0.000 2.350 53 A HA 0.547 4.866 4.320 -0.001 0.000 0.324 53 A C -0.732 176.960 177.584 0.180 0.000 1.118 53 A CA -0.732 51.369 52.037 0.107 0.000 0.783 53 A CB 1.650 20.697 19.000 0.078 0.000 1.236 53 A HN 0.655 nan 8.150 nan 0.000 0.457 54 Q N 0.339 120.222 119.800 0.140 0.000 2.359 54 Q HA 0.789 5.129 4.340 -0.001 0.000 0.275 54 Q C -0.567 175.516 176.000 0.138 0.000 1.082 54 Q CA -0.828 55.066 55.803 0.153 0.000 0.849 54 Q CB 2.144 30.971 28.738 0.148 0.000 1.377 54 Q HN 0.936 nan 8.270 nan 0.000 0.452 55 S N -0.030 115.770 115.700 0.167 0.000 2.537 55 S HA 0.518 4.987 4.470 -0.001 0.000 0.271 55 S C -1.780 172.946 174.600 0.210 0.000 1.148 55 S CA -0.937 57.357 58.200 0.156 0.000 0.868 55 S CB 1.068 64.329 63.200 0.102 0.000 1.115 55 S HN 0.533 nan 8.310 nan 0.000 0.461 56 L N 2.825 124.156 121.223 0.180 0.000 2.261 56 L HA 0.642 4.981 4.340 -0.001 0.000 0.289 56 L C -0.325 176.613 176.870 0.114 0.000 1.059 56 L CA 0.051 55.008 54.840 0.195 0.000 0.816 56 L CB 0.111 42.262 42.059 0.153 0.000 1.191 56 L HN 0.807 nan 8.230 nan 0.000 0.431 57 R N 4.825 125.423 120.500 0.162 0.000 2.670 57 R HA 0.637 4.976 4.340 -0.001 0.000 0.289 57 R C -1.391 174.929 176.300 0.033 0.000 0.965 57 R CA -1.102 55.009 56.100 0.018 0.000 0.899 57 R CB 2.032 32.237 30.300 -0.158 0.000 1.173 57 R HN 0.539 nan 8.270 nan 0.000 0.456 58 L N 3.155 124.314 121.223 -0.107 0.000 2.295 58 L HA 0.514 4.854 4.340 -0.001 0.000 0.285 58 L C -1.580 175.116 176.870 -0.290 0.000 1.035 58 L CA -0.422 54.316 54.840 -0.171 0.000 0.806 58 L CB 1.155 43.029 42.059 -0.308 0.000 1.214 58 L HN 0.491 nan 8.230 nan 0.000 0.426 59 L N 5.006 125.981 121.223 -0.414 0.000 2.381 59 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 59 L C -0.800 175.779 176.870 -0.485 0.000 0.997 59 L CA -0.291 54.261 54.840 -0.480 0.000 0.818 59 L CB 1.992 43.723 42.059 -0.547 0.000 1.310 59 L HN 0.569 nan 8.230 nan 0.000 0.416 60 H N 2.623 121.593 119.070 -0.167 0.000 2.572 60 H HA 0.300 4.855 4.556 -0.001 0.000 0.248 60 H C -2.041 173.239 175.328 -0.080 0.000 1.397 60 H CA -1.725 54.266 56.048 -0.095 0.000 1.319 60 H CB 0.499 30.229 29.762 -0.053 0.000 1.452 60 H HN 0.419 nan 8.280 nan 0.000 0.535 61 P HA -0.073 nan 4.420 nan 0.000 0.268 61 P C 0.852 178.164 177.300 0.021 0.000 1.208 61 P CA -0.192 62.948 63.100 0.067 0.000 0.777 61 P CB 1.423 33.222 31.700 0.166 0.000 0.875 62 E N 2.181 122.380 120.200 -0.001 0.000 2.077 62 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 62 E C -0.164 176.263 176.600 -0.288 0.000 0.989 62 E CA 1.629 57.962 56.400 -0.111 0.000 0.800 62 E CB -0.729 28.944 29.700 -0.045 0.000 0.746 62 E HN 0.659 nan 8.360 nan 0.000 0.452 63 H N -0.559 118.499 119.070 -0.020 0.000 2.860 63 H HA 0.611 5.166 4.556 -0.001 0.000 0.312 63 H C 0.074 175.345 175.328 -0.094 0.000 0.995 63 H CA 0.266 56.276 56.048 -0.063 0.000 1.311 63 H CB 1.621 31.343 29.762 -0.067 0.000 1.478 63 H HN 0.447 nan 8.280 nan 0.000 0.508 64 G N 1.070 109.825 108.800 -0.076 0.000 2.357 64 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.289 64 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.289 64 G C -1.649 173.138 174.900 -0.190 0.000 1.302 64 G CA -1.186 43.775 45.100 -0.232 0.000 0.936 64 G HN 0.359 nan 8.290 nan 0.000 0.513 65 Y N 0.571 120.902 120.300 0.052 0.000 2.300 65 Y HA 0.553 5.103 4.550 -0.001 0.000 0.328 65 Y C 1.241 177.193 175.900 0.087 0.000 1.270 65 Y CA 0.061 58.168 58.100 0.010 0.000 1.352 65 Y CB 1.053 39.480 38.460 -0.055 0.000 1.286 65 Y HN 0.830 nan 8.280 nan 0.000 0.536 66 A N 1.982 124.901 122.820 0.165 0.000 2.351 66 A HA 0.539 4.858 4.320 -0.001 0.000 0.257 66 A C -1.246 176.382 177.584 0.073 0.000 1.087 66 A CA -0.185 51.931 52.037 0.130 0.000 0.798 66 A CB -0.199 19.006 19.000 0.342 0.000 1.033 66 A HN 0.737 nan 8.150 nan 0.000 0.488 67 Y N -1.576 118.888 120.300 0.274 0.000 2.624 67 Y HA 0.665 5.215 4.550 -0.001 0.000 0.334 67 Y C -1.313 174.905 175.900 0.530 0.000 1.155 67 Y CA -1.422 56.932 58.100 0.422 0.000 1.046 67 Y CB 0.686 39.290 38.460 0.240 0.000 1.316 67 Y HN 0.534 nan 8.280 nan 0.000 0.457 68 L N 2.107 123.786 121.223 0.760 0.000 2.360 68 L HA 0.906 5.245 4.340 -0.001 0.000 0.271 68 L C 0.347 177.559 176.870 0.570 0.000 1.057 68 L CA -0.697 54.437 54.840 0.491 0.000 0.803 68 L CB 1.778 44.069 42.059 0.386 0.000 1.207 68 L HN 1.035 nan 8.230 nan 0.000 0.445 69 G N 1.694 110.794 108.800 0.500 0.000 2.667 69 G HA2 0.502 4.461 3.960 -0.001 0.000 0.298 69 G HA3 0.502 4.461 3.960 -0.001 0.000 0.298 69 G C -1.805 173.316 174.900 0.368 0.000 1.377 69 G CA -0.468 44.881 45.100 0.415 0.000 0.964 69 G HN 0.335 nan 8.290 nan 0.000 0.493 70 L N 2.532 123.821 121.223 0.110 0.000 2.475 70 L HA 0.516 4.855 4.340 -0.001 0.000 0.253 70 L C -0.728 176.150 176.870 0.013 0.000 1.137 70 L CA -1.440 53.485 54.840 0.142 0.000 1.058 70 L CB -1.338 40.746 42.059 0.042 0.000 1.382 70 L HN 0.468 nan 8.230 nan 0.000 0.416 71 Y N 1.761 122.092 120.300 0.052 0.000 2.357 71 Y HA 0.437 4.986 4.550 -0.001 0.000 0.340 71 Y C 1.050 176.945 175.900 -0.008 0.000 1.260 71 Y CA 0.028 58.134 58.100 0.009 0.000 1.425 71 Y CB 0.966 39.439 38.460 0.022 0.000 1.326 71 Y HN 0.554 nan 8.280 nan 0.000 0.580 72 A N 2.072 124.937 122.820 0.075 0.000 2.937 72 A HA 0.215 4.535 4.320 -0.001 0.000 0.338 72 A C 0.722 178.311 177.584 0.009 0.000 1.273 72 A CA -0.617 51.403 52.037 -0.028 0.000 0.937 72 A CB -0.466 18.351 19.000 -0.306 0.000 1.133 72 A HN 0.916 nan 8.150 nan 0.000 0.491 73 D N 1.341 121.792 120.400 0.086 0.000 2.585 73 D HA -0.272 4.367 4.640 -0.001 0.000 0.190 73 D C 0.876 177.190 176.300 0.024 0.000 1.057 73 D CA 2.565 56.601 54.000 0.060 0.000 0.900 73 D CB 0.073 40.910 40.800 0.061 0.000 0.900 73 D HN 0.803 nan 8.370 nan 0.000 0.463 74 N N -1.598 117.107 118.700 0.008 0.000 3.621 74 N HA 0.445 5.184 4.740 -0.001 0.000 0.345 74 N C 0.455 175.921 175.510 -0.074 0.000 1.646 74 N CA 0.068 53.112 53.050 -0.010 0.000 0.731 74 N CB 0.617 39.122 38.487 0.030 0.000 2.435 74 N HN 0.253 nan 8.380 nan 0.000 0.613 75 G N -0.698 108.089 108.800 -0.021 0.000 2.660 75 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.215 75 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.215 75 G C 0.398 175.265 174.900 -0.055 0.000 1.345 75 G CA 0.530 45.607 45.100 -0.039 0.000 0.877 75 G HN 1.223 nan 8.290 nan 0.000 0.549 76 S N -0.398 115.288 115.700 -0.024 0.000 2.428 76 S HA 0.084 4.553 4.470 -0.001 0.000 0.230 76 S C 0.943 175.522 174.600 -0.035 0.000 1.014 76 S CA 2.084 60.299 58.200 0.025 0.000 0.957 76 S CB -0.229 63.059 63.200 0.148 0.000 0.784 76 S HN 0.559 nan 8.310 nan 0.000 0.499 77 E N 1.669 121.765 120.200 -0.175 0.000 3.386 77 E HA 0.310 4.660 4.350 -0.001 0.000 0.236 77 E C -2.819 173.603 176.600 -0.298 0.000 1.227 77 E CA -1.696 54.579 56.400 -0.207 0.000 0.970 77 E CB 1.514 31.091 29.700 -0.205 0.000 1.343 77 E HN 0.358 nan 8.360 nan 0.000 0.397 78 P HA 0.320 nan 4.420 nan 0.000 0.272 78 P C 0.213 177.448 177.300 -0.108 0.000 1.223 78 P CA 0.064 63.072 63.100 -0.153 0.000 0.784 78 P CB 1.067 32.727 31.700 -0.067 0.000 0.923 79 G N 0.330 109.089 108.800 -0.067 0.000 2.357 79 G HA2 0.195 4.154 3.960 -0.001 0.000 0.289 79 G HA3 0.195 4.154 3.960 -0.001 0.000 0.289 79 G C -1.705 173.020 174.900 -0.292 0.000 1.302 79 G CA -0.892 44.156 45.100 -0.085 0.000 0.936 79 G HN 0.354 nan 8.290 nan 0.000 0.513 80 I N 1.020 121.320 120.570 -0.450 0.000 2.396 80 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 80 I C 1.197 177.075 176.117 -0.398 0.000 1.056 80 I CA -0.472 60.428 61.300 -0.667 0.000 1.365 80 I CB 1.298 38.927 38.000 -0.619 0.000 1.407 80 I HN 0.346 nan 8.210 nan 0.000 0.509 81 K N 4.642 124.824 120.400 -0.363 0.000 2.356 81 K HA 0.582 4.901 4.320 -0.001 0.000 0.195 81 K C 0.323 176.721 176.600 -0.337 0.000 1.037 81 K CA 0.240 56.359 56.287 -0.281 0.000 1.014 81 K CB 0.368 32.741 32.500 -0.212 0.000 0.815 81 K HN 0.756 nan 8.250 nan 0.000 0.507 82 A N -0.572 121.988 122.820 -0.433 0.000 2.544 82 A HA 0.686 5.006 4.320 -0.001 0.000 0.291 82 A C -0.713 176.533 177.584 -0.563 0.000 1.055 82 A CA -0.126 51.531 52.037 -0.633 0.000 0.651 82 A CB 0.990 19.326 19.000 -1.106 0.000 1.296 82 A HN 0.192 nan 8.150 nan 0.000 0.431 83 G N -1.767 106.732 108.800 -0.501 0.000 2.340 83 G HA2 0.717 4.676 3.960 -0.001 0.000 0.299 83 G HA3 0.717 4.676 3.960 -0.001 0.000 0.299 83 G C -1.616 173.425 174.900 0.234 0.000 1.291 83 G CA 0.328 45.423 45.100 -0.009 0.000 0.841 83 G HN 2.209 nan 8.290 nan 0.000 0.500 84 V N 0.525 120.680 119.914 0.401 0.000 2.966 84 V HA 0.599 4.718 4.120 -0.001 0.000 0.288 84 V C -1.515 174.859 176.094 0.466 0.000 1.380 84 V CA -0.389 62.145 62.300 0.390 0.000 0.966 84 V CB 1.864 33.956 31.823 0.449 0.000 1.115 84 V HN 1.588 nan 8.190 nan 0.000 0.436 85 N N 3.780 122.625 118.700 0.243 0.000 2.530 85 N HA 0.376 5.115 4.740 -0.001 0.000 0.283 85 N C 0.659 175.953 175.510 -0.360 0.000 1.238 85 N CA -0.070 52.980 53.050 -0.001 0.000 0.971 85 N CB 0.756 39.257 38.487 0.023 0.000 1.195 85 N HN 0.730 nan 8.380 nan 0.000 0.583 86 Q N -0.776 118.399 119.800 -1.042 0.000 2.226 86 Q HA -0.058 4.282 4.340 -0.001 0.000 0.204 86 Q C 0.618 176.322 176.000 -0.493 0.000 0.975 86 Q CA 1.151 56.215 55.803 -1.232 0.000 0.866 86 Q CB 0.088 28.010 28.738 -1.361 0.000 0.915 86 Q HN 0.392 nan 8.270 nan 0.000 0.440 87 K N -0.565 119.548 120.400 -0.480 0.000 2.515 87 K HA -0.002 4.317 4.320 -0.001 0.000 0.196 87 K C 0.959 177.458 176.600 -0.167 0.000 1.038 87 K CA 0.905 56.966 56.287 -0.377 0.000 0.967 87 K CB 0.047 32.213 32.500 -0.557 0.000 0.780 87 K HN 0.453 nan 8.250 nan 0.000 0.483 88 G N 1.218 109.969 108.800 -0.082 0.000 2.132 88 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.228 88 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.228 88 G C -0.233 174.692 174.900 0.042 0.000 1.000 88 G CA -0.148 44.970 45.100 0.029 0.000 0.693 88 G HN 0.257 nan 8.290 nan 0.000 0.515 89 L N 0.857 122.098 121.223 0.030 0.000 2.264 89 L HA 0.816 5.155 4.340 -0.001 0.000 0.289 89 L C 0.361 177.293 176.870 0.103 0.000 1.044 89 L CA 0.374 55.247 54.840 0.056 0.000 0.807 89 L CB 0.925 43.010 42.059 0.045 0.000 1.192 89 L HN 0.596 nan 8.230 nan 0.000 0.425 90 A N 5.094 127.980 122.820 0.110 0.000 2.355 90 A HA 0.771 5.090 4.320 -0.001 0.000 0.324 90 A C -1.251 176.376 177.584 0.071 0.000 1.117 90 A CA -0.508 51.614 52.037 0.143 0.000 0.785 90 A CB 2.078 21.209 19.000 0.218 0.000 1.254 90 A HN 0.600 nan 8.150 nan 0.000 0.453 91 V N 1.987 121.907 119.914 0.010 0.000 3.012 91 V HA 0.774 4.894 4.120 -0.001 0.000 0.307 91 V C -1.313 174.664 176.094 -0.195 0.000 1.166 91 V CA -0.215 62.045 62.300 -0.066 0.000 0.974 91 V CB 2.286 34.072 31.823 -0.062 0.000 1.040 91 V HN 1.637 nan 8.190 nan 0.000 0.428 92 V N 2.882 122.685 119.914 -0.186 0.000 2.841 92 V HA 1.061 5.181 4.120 -0.001 0.000 0.310 92 V C -0.232 175.764 176.094 -0.164 0.000 1.090 92 V CA -0.249 61.898 62.300 -0.254 0.000 0.930 92 V CB 1.236 32.908 31.823 -0.252 0.000 1.014 92 V HN 1.660 nan 8.190 nan 0.000 0.425 93 A N 2.475 125.200 122.820 -0.158 0.000 2.354 93 A HA 1.069 5.388 4.320 -0.001 0.000 0.321 93 A C -0.067 177.498 177.584 -0.032 0.000 1.125 93 A CA -0.341 51.635 52.037 -0.101 0.000 0.799 93 A CB 1.798 20.725 19.000 -0.121 0.000 1.293 93 A HN 2.424 nan 8.150 nan 0.000 0.452 94 A N 0.688 123.527 122.820 0.031 0.000 2.374 94 A HA 0.643 4.963 4.320 -0.001 0.000 0.305 94 A C -0.345 177.302 177.584 0.104 0.000 1.053 94 A CA -0.474 51.655 52.037 0.152 0.000 0.726 94 A CB 0.789 19.961 19.000 0.288 0.000 1.229 94 A HN 0.897 nan 8.150 nan 0.000 0.431 95 E N 1.829 122.090 120.200 0.101 0.000 2.373 95 E HA 0.417 4.766 4.350 -0.001 0.000 0.267 95 E C 0.196 176.737 176.600 -0.098 0.000 1.032 95 E CA -0.103 56.291 56.400 -0.011 0.000 0.889 95 E CB 0.804 30.564 29.700 0.100 0.000 0.984 95 E HN 0.725 nan 8.360 nan 0.000 0.425 96 A N 3.826 126.408 122.820 -0.397 0.000 3.094 96 A HA 0.169 4.488 4.320 -0.001 0.000 0.288 96 A C 0.819 178.410 177.584 0.011 0.000 1.519 96 A CA -0.375 51.380 52.037 -0.468 0.000 1.227 96 A CB -0.051 18.469 19.000 -0.801 0.000 1.175 96 A HN 0.607 nan 8.150 nan 0.000 0.568 97 S N 0.344 116.118 115.700 0.123 0.000 2.447 97 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 97 S C 2.082 176.766 174.600 0.140 0.000 1.006 97 S CA 1.388 59.649 58.200 0.103 0.000 0.957 97 S CB -0.085 63.164 63.200 0.082 0.000 0.773 97 S HN 0.730 nan 8.310 nan 0.000 0.507 98 S N 1.633 117.482 115.700 0.249 0.000 2.392 98 S HA -0.103 4.367 4.470 -0.001 0.000 0.232 98 S C 0.843 175.546 174.600 0.171 0.000 1.041 98 S CA 1.100 59.456 58.200 0.259 0.000 1.026 98 S CB -0.701 62.787 63.200 0.480 0.000 0.845 98 S HN 0.681 nan 8.310 nan 0.000 0.465 99 L N -1.396 119.925 121.223 0.162 0.000 2.330 99 L HA 0.698 5.038 4.340 -0.001 0.000 0.271 99 L C -3.165 173.731 176.870 0.044 0.000 1.013 99 L CA -2.850 52.034 54.840 0.075 0.000 0.816 99 L CB 0.660 42.744 42.059 0.041 0.000 1.287 99 L HN -0.288 nan 8.230 nan 0.000 0.435 100 P HA 0.061 nan 4.420 nan 0.000 0.263 100 P C 0.033 177.339 177.300 0.010 0.000 1.175 100 P CA 0.125 63.231 63.100 0.011 0.000 0.761 100 P CB 0.483 32.186 31.700 0.004 0.000 0.794 101 R N 3.137 123.641 120.500 0.008 0.000 2.154 101 R HA -0.246 4.094 4.340 -0.001 0.000 0.248 101 R C 2.039 178.344 176.300 0.008 0.000 1.155 101 R CA 1.806 57.911 56.100 0.009 0.000 0.979 101 R CB -1.041 29.264 30.300 0.008 0.000 0.869 101 R HN 0.523 nan 8.270 nan 0.000 0.452 102 A N 1.519 124.343 122.820 0.007 0.000 1.859 102 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 102 A C 2.161 179.750 177.584 0.007 0.000 1.198 102 A CA 1.546 53.587 52.037 0.007 0.000 0.629 102 A CB -0.600 18.403 19.000 0.006 0.000 0.830 102 A HN 0.237 nan 8.150 nan 0.000 0.446 103 L N -1.392 119.833 121.223 0.003 0.000 2.395 103 L HA 0.042 4.381 4.340 -0.001 0.000 0.218 103 L C 1.773 178.641 176.870 -0.003 0.000 1.130 103 L CA 0.041 54.880 54.840 -0.002 0.000 0.826 103 L CB -0.271 41.778 42.059 -0.018 0.000 0.941 103 L HN 0.263 nan 8.230 nan 0.000 0.451 112 V N -0.460 119.437 119.914 -0.028 0.000 3.643 112 V HA 0.282 4.401 4.120 -0.001 0.000 0.271 112 V C 1.661 177.736 176.094 -0.032 0.000 1.698 112 V CA 0.660 62.952 62.300 -0.014 0.000 1.113 112 V CB 0.080 31.917 31.823 0.023 0.000 0.930 112 V HN 0.640 nan 8.190 nan 0.000 0.395 113 L N 0.423 121.606 121.223 -0.067 0.000 2.201 113 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 113 L C 2.140 178.919 176.870 -0.153 0.000 1.105 113 L CA 2.392 57.168 54.840 -0.108 0.000 0.775 113 L CB 0.022 41.990 42.059 -0.151 0.000 0.913 113 L HN 0.412 nan 8.230 nan 0.000 0.440 114 T N -1.448 113.018 114.554 -0.146 0.000 2.978 114 T HA -0.039 4.310 4.350 -0.001 0.000 0.262 114 T C 1.933 176.551 174.700 -0.137 0.000 1.063 114 T CA 0.414 62.393 62.100 -0.203 0.000 1.140 114 T CB 0.016 68.820 68.868 -0.106 0.000 0.886 114 T HN 0.278 nan 8.240 nan 0.000 0.470 115 R N 0.846 121.318 120.500 -0.046 0.000 2.081 115 R HA 0.053 4.393 4.340 -0.001 0.000 0.235 115 R C 2.389 178.766 176.300 0.128 0.000 1.131 115 R CA 0.981 57.102 56.100 0.035 0.000 0.960 115 R CB -0.719 29.613 30.300 0.054 0.000 0.856 115 R HN 0.361 nan 8.270 nan 0.000 0.436 116 L N 0.423 121.688 121.223 0.070 0.000 2.012 116 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 116 L C 2.238 179.188 176.870 0.133 0.000 1.073 116 L CA 1.000 55.910 54.840 0.117 0.000 0.748 116 L CB -0.401 41.654 42.059 -0.007 0.000 0.891 116 L HN 0.132 nan 8.230 nan 0.000 0.431 117 L N -0.034 121.167 121.223 -0.038 0.000 2.201 117 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 117 L C 2.230 179.109 176.870 0.016 0.000 1.105 117 L CA 1.625 56.404 54.840 -0.103 0.000 0.775 117 L CB -0.629 41.149 42.059 -0.469 0.000 0.913 117 L HN 0.387 nan 8.230 nan 0.000 0.440 118 R N -2.899 117.601 120.500 -0.000 0.000 2.543 118 R HA 0.247 4.586 4.340 -0.001 0.000 0.323 118 R C 0.127 176.387 176.300 -0.067 0.000 1.002 118 R CA 0.271 56.429 56.100 0.096 0.000 1.106 118 R CB -0.083 30.314 30.300 0.162 0.000 1.280 118 R HN 0.031 nan 8.270 nan 0.000 0.549 119 D N -1.049 119.324 120.400 -0.046 0.000 2.410 119 D HA 0.102 4.741 4.640 -0.001 0.000 0.275 119 D C -0.855 175.165 176.300 -0.467 0.000 1.152 119 D CA 0.201 53.996 54.000 -0.342 0.000 0.825 119 D CB 0.523 41.080 40.800 -0.406 0.000 1.312 119 D HN 0.087 nan 8.370 nan 0.000 0.532 120 Y N -0.058 120.353 120.300 0.186 0.000 2.425 120 Y HA 0.561 5.110 4.550 -0.001 0.000 0.344 120 Y C 1.228 177.245 175.900 0.194 0.000 0.969 120 Y CA -0.805 57.401 58.100 0.176 0.000 1.052 120 Y CB 2.669 41.156 38.460 0.044 0.000 1.215 120 Y HN -0.138 nan 8.280 nan 0.000 0.451 121 G N 0.445 109.369 108.800 0.206 0.000 3.596 121 G HA2 0.395 4.355 3.960 -0.001 0.000 0.274 121 G HA3 0.395 4.355 3.960 -0.001 0.000 0.274 121 G C -0.605 174.288 174.900 -0.011 0.000 1.007 121 G CA 0.201 45.270 45.100 -0.053 0.000 0.825 121 G HN 0.585 nan 8.290 nan 0.000 0.508 122 S N -1.295 114.449 115.700 0.072 0.000 2.578 122 S HA 0.351 4.821 4.470 -0.001 0.000 0.272 122 S C 0.581 175.225 174.600 0.073 0.000 1.145 122 S CA -0.719 57.512 58.200 0.053 0.000 0.835 122 S CB 0.859 64.082 63.200 0.038 0.000 1.104 122 S HN -0.093 nan 8.310 nan 0.000 0.458 123 L N 0.767 122.023 121.223 0.055 0.000 2.079 123 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 123 L C 1.852 178.754 176.870 0.054 0.000 1.081 123 L CA 1.534 56.406 54.840 0.053 0.000 0.752 123 L CB -0.563 41.527 42.059 0.052 0.000 0.896 123 L HN 0.718 nan 8.230 nan 0.000 0.433 124 D N -0.085 120.348 120.400 0.056 0.000 2.144 124 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 124 D C 2.110 178.451 176.300 0.069 0.000 0.978 124 D CA 0.977 55.010 54.000 0.056 0.000 0.833 124 D CB -0.007 40.823 40.800 0.049 0.000 0.961 124 D HN 0.371 nan 8.370 nan 0.000 0.470 125 E N 0.125 120.385 120.200 0.101 0.000 2.085 125 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 125 E C 2.207 178.902 176.600 0.158 0.000 0.994 125 E CA 0.692 57.199 56.400 0.178 0.000 0.801 125 E CB 0.209 30.067 29.700 0.264 0.000 0.743 125 E HN 0.112 nan 8.360 nan 0.000 0.453 126 V N 1.110 121.037 119.914 0.022 0.000 2.323 126 V HA -0.195 3.924 4.120 -0.001 0.000 0.244 126 V C 2.338 178.357 176.094 -0.126 0.000 1.041 126 V CA 1.584 63.752 62.300 -0.220 0.000 1.025 126 V CB -0.698 31.011 31.823 -0.189 0.000 0.656 126 V HN 0.287 nan 8.190 nan 0.000 0.451 127 A N -0.107 122.711 122.820 -0.004 0.000 2.032 127 A HA -0.233 4.086 4.320 -0.001 0.000 0.221 127 A C 2.433 180.034 177.584 0.028 0.000 1.165 127 A CA 2.432 54.495 52.037 0.043 0.000 0.645 127 A CB -0.565 18.473 19.000 0.064 0.000 0.807 127 A HN 0.534 nan 8.150 nan 0.000 0.453 128 S N -0.350 115.360 115.700 0.017 0.000 2.317 128 S HA 0.140 4.609 4.470 -0.001 0.000 0.212 128 S C 1.977 176.572 174.600 -0.008 0.000 1.030 128 S CA 0.782 58.997 58.200 0.025 0.000 0.970 128 S CB -0.477 62.752 63.200 0.047 0.000 0.928 128 S HN 0.804 nan 8.310 nan 0.000 0.451 129 A N 0.954 123.758 122.820 -0.028 0.000 2.236 129 A HA 0.543 4.862 4.320 -0.001 0.000 0.214 129 A C 1.717 179.139 177.584 -0.270 0.000 1.287 129 A CA 0.740 52.730 52.037 -0.078 0.000 0.909 129 A CB -0.772 18.264 19.000 0.061 0.000 0.839 129 A HN 0.442 nan 8.150 nan 0.000 0.486 130 A N -0.113 122.551 122.820 -0.260 0.000 1.930 130 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 130 A C 1.581 178.963 177.584 -0.336 0.000 1.176 130 A CA 1.383 53.174 52.037 -0.410 0.000 0.632 130 A CB -0.309 18.635 19.000 -0.092 0.000 0.819 130 A HN 0.450 nan 8.150 nan 0.000 0.445 131 D N -1.692 118.658 120.400 -0.084 0.000 2.348 131 D HA 0.039 4.679 4.640 -0.001 0.000 0.248 131 D C 1.130 177.400 176.300 -0.049 0.000 1.142 131 D CA 0.871 54.887 54.000 0.026 0.000 0.904 131 D CB 0.105 40.994 40.800 0.148 0.000 0.901 131 D HN 0.416 nan 8.370 nan 0.000 0.523 132 K N -1.420 118.884 120.400 -0.160 0.000 2.864 132 K HA 0.116 4.435 4.320 -0.001 0.000 0.192 132 K C 1.197 177.681 176.600 -0.195 0.000 1.576 132 K CA -0.174 56.041 56.287 -0.120 0.000 1.283 132 K CB -0.685 31.770 32.500 -0.075 0.000 1.778 132 K HN 0.015 nan 8.250 nan 0.000 0.611 133 L N 0.644 121.658 121.223 -0.349 0.000 2.046 133 L HA 0.134 4.474 4.340 -0.001 0.000 0.208 133 L C 1.234 177.839 176.870 -0.442 0.000 1.077 133 L CA 1.931 56.485 54.840 -0.477 0.000 0.747 133 L CB -0.323 41.239 42.059 -0.828 0.000 0.896 133 L HN 0.235 nan 8.230 nan 0.000 0.432 134 F N -1.224 118.530 119.950 -0.325 0.000 2.714 134 F HA 0.338 4.864 4.527 -0.001 0.000 0.294 134 F C 2.293 177.913 175.800 -0.299 0.000 1.120 134 F CA 0.170 57.947 58.000 -0.371 0.000 1.398 134 F CB -1.319 37.301 39.000 -0.633 0.000 1.120 134 F HN 0.076 nan 8.300 nan 0.000 0.589 135 A N 0.222 122.968 122.820 -0.123 0.000 2.239 135 A HA -0.095 4.224 4.320 -0.001 0.000 0.209 135 A C 1.529 179.127 177.584 0.024 0.000 1.171 135 A CA 1.122 53.157 52.037 -0.003 0.000 0.768 135 A CB -0.815 18.194 19.000 0.016 0.000 0.790 135 A HN 0.549 nan 8.150 nan 0.000 0.478 136 Q N -1.586 118.214 119.800 0.001 0.000 2.063 136 Q HA 0.622 4.962 4.340 -0.001 0.000 0.245 136 Q C -0.211 175.799 176.000 0.017 0.000 0.828 136 Q CA 0.094 55.903 55.803 0.010 0.000 1.089 136 Q CB 0.227 28.959 28.738 -0.010 0.000 1.232 136 Q HN 0.318 nan 8.270 nan 0.000 0.445 137 A N 1.614 124.458 122.820 0.041 0.000 2.318 137 A HA 0.683 5.002 4.320 -0.001 0.000 0.324 137 A C -0.253 177.349 177.584 0.029 0.000 1.170 137 A CA -0.967 51.098 52.037 0.047 0.000 0.810 137 A CB 0.702 19.773 19.000 0.119 0.000 1.198 137 A HN 0.510 nan 8.150 nan 0.000 0.484 138 R N 2.037 122.542 120.500 0.008 0.000 2.811 138 R HA 0.338 4.677 4.340 -0.001 0.000 0.265 138 R C -2.850 173.434 176.300 -0.027 0.000 1.026 138 R CA -0.830 55.267 56.100 -0.005 0.000 1.142 138 R CB -1.333 28.957 30.300 -0.017 0.000 1.027 138 R HN 0.350 nan 8.270 nan 0.000 0.465 139 P HA 0.108 nan 4.420 nan 0.000 0.266 139 P C -0.835 176.359 177.300 -0.177 0.000 1.195 139 P CA -0.021 63.049 63.100 -0.050 0.000 0.768 139 P CB 0.858 32.554 31.700 -0.006 0.000 0.838 140 V N 3.629 123.356 119.914 -0.313 0.000 3.218 140 V HA 0.406 4.526 4.120 -0.001 0.000 0.266 140 V C -2.040 173.702 176.094 -0.586 0.000 1.831 140 V CA -0.720 61.272 62.300 -0.514 0.000 0.997 140 V CB 1.031 32.696 31.823 -0.264 0.000 1.324 140 V HN 0.276 nan 8.190 nan 0.000 0.469 141 F N 3.881 123.677 119.950 -0.258 0.000 2.426 141 F HA 0.747 5.273 4.527 -0.001 0.000 0.348 141 F C -0.006 175.595 175.800 -0.332 0.000 1.124 141 F CA -0.776 56.983 58.000 -0.401 0.000 1.008 141 F CB 1.673 40.367 39.000 -0.510 0.000 1.139 141 F HN 0.204 nan 8.300 nan 0.000 0.452 142 L N 4.434 125.556 121.223 -0.168 0.000 2.362 142 L HA 0.611 4.950 4.340 -0.001 0.000 0.271 142 L C -1.250 175.528 176.870 -0.153 0.000 1.002 142 L CA -1.162 53.576 54.840 -0.169 0.000 0.818 142 L CB 2.504 44.433 42.059 -0.217 0.000 1.298 142 L HN 0.478 nan 8.230 nan 0.000 0.420 143 L N 3.687 124.848 121.223 -0.103 0.000 2.492 143 L HA 0.477 4.817 4.340 -0.001 0.000 0.258 143 L C -1.064 175.788 176.870 -0.031 0.000 1.028 143 L CA -0.031 54.773 54.840 -0.060 0.000 0.900 143 L CB 1.177 43.212 42.059 -0.040 0.000 1.191 143 L HN 0.343 nan 8.230 nan 0.000 0.459 144 L N 3.314 124.532 121.223 -0.007 0.000 2.399 144 L HA 0.946 5.286 4.340 -0.001 0.000 0.265 144 L C 0.274 177.166 176.870 0.037 0.000 1.089 144 L CA -0.032 54.819 54.840 0.019 0.000 0.802 144 L CB 1.538 43.620 42.059 0.038 0.000 1.180 144 L HN 0.658 nan 8.230 nan 0.000 0.454 145 A N 0.877 123.727 122.820 0.050 0.000 2.574 145 A HA 0.740 5.059 4.320 -0.001 0.000 0.297 145 A C -1.644 175.974 177.584 0.058 0.000 1.062 145 A CA -0.429 51.641 52.037 0.056 0.000 0.686 145 A CB 1.687 20.724 19.000 0.061 0.000 1.285 145 A HN 0.794 nan 8.150 nan 0.000 0.403 146 D N -0.628 119.801 120.400 0.049 0.000 2.615 146 D HA 0.585 5.225 4.640 -0.001 0.000 0.267 146 D C 0.832 177.152 176.300 0.033 0.000 1.236 146 D CA 0.137 54.161 54.000 0.041 0.000 0.839 146 D CB 1.076 41.898 40.800 0.036 0.000 1.380 146 D HN 0.914 nan 8.370 nan 0.000 0.433 147 A N 0.553 123.388 122.820 0.026 0.000 1.971 147 A HA -0.075 4.244 4.320 -0.001 0.000 0.222 147 A C 2.036 179.632 177.584 0.021 0.000 1.182 147 A CA 2.509 54.557 52.037 0.019 0.000 0.649 147 A CB -1.656 17.353 19.000 0.014 0.000 0.818 147 A HN 0.718 nan 8.150 nan 0.000 0.458 148 G N -1.970 106.844 108.800 0.024 0.000 2.403 148 G HA2 0.365 4.324 3.960 -0.001 0.000 0.216 148 G HA3 0.365 4.324 3.960 -0.001 0.000 0.216 148 G C 0.826 175.745 174.900 0.032 0.000 1.154 148 G CA 1.151 46.267 45.100 0.027 0.000 0.784 148 G HN 1.486 nan 8.290 nan 0.000 0.538 149 G N -1.419 107.403 108.800 0.037 0.000 2.399 149 G HA2 0.422 4.381 3.960 -0.001 0.000 0.256 149 G HA3 0.422 4.381 3.960 -0.001 0.000 0.256 149 G C -1.320 173.610 174.900 0.050 0.000 1.236 149 G CA -0.467 44.660 45.100 0.045 0.000 0.914 149 G HN 0.470 nan 8.290 nan 0.000 0.482 153 V N 3.452 123.277 119.914 -0.148 0.000 2.443 153 V HA 0.414 4.533 4.120 -0.001 0.000 0.293 153 V C -0.806 175.174 176.094 -0.190 0.000 1.021 153 V CA -0.546 61.623 62.300 -0.218 0.000 0.848 153 V CB 1.766 33.230 31.823 -0.598 0.000 0.998 153 V HN 0.709 nan 8.190 nan 0.000 0.424 154 E N 5.169 125.354 120.200 -0.025 0.000 2.073 154 E HA 0.492 4.842 4.350 -0.001 0.000 0.269 154 E C -0.927 175.786 176.600 0.189 0.000 0.917 154 E CA -0.354 56.127 56.400 0.136 0.000 0.757 154 E CB 1.775 31.635 29.700 0.268 0.000 1.111 154 E HN 0.588 nan 8.360 nan 0.000 0.410 155 I N 3.054 123.688 120.570 0.107 0.000 2.297 155 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 155 I C 0.973 177.225 176.117 0.226 0.000 1.033 155 I CA -0.359 61.014 61.300 0.123 0.000 1.253 155 I CB 1.133 39.122 38.000 -0.019 0.000 1.396 155 I HN 0.498 nan 8.210 nan 0.000 0.476 156 G N 4.067 112.977 108.800 0.184 0.000 2.531 156 G HA2 0.137 4.096 3.960 -0.001 0.000 0.253 156 G HA3 0.137 4.096 3.960 -0.001 0.000 0.253 156 G C 0.619 175.477 174.900 -0.070 0.000 1.439 156 G CA -0.185 44.917 45.100 0.004 0.000 1.056 156 G HN 0.548 nan 8.290 nan 0.000 0.555 157 Q N 0.189 119.859 119.800 -0.218 0.000 1.880 157 Q HA -0.213 4.126 4.340 -0.001 0.000 0.243 157 Q C 0.356 176.243 176.000 -0.189 0.000 1.047 157 Q CA 2.134 57.757 55.803 -0.300 0.000 0.893 157 Q CB -0.691 27.676 28.738 -0.620 0.000 0.999 157 Q HN 0.806 nan 8.270 nan 0.000 0.419 158 H N -2.917 116.161 119.070 0.014 0.000 2.917 158 H HA 0.563 5.118 4.556 -0.001 0.000 0.279 158 H C 0.565 175.926 175.328 0.054 0.000 1.211 158 H CA 0.006 56.071 56.048 0.029 0.000 1.534 158 H CB 1.003 30.775 29.762 0.017 0.000 1.581 158 H HN 0.518 nan 8.280 nan 0.000 0.510 159 G N 2.624 111.544 108.800 0.201 0.000 2.383 159 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.229 159 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.229 159 G C 0.489 175.563 174.900 0.290 0.000 1.089 159 G CA -0.217 45.011 45.100 0.213 0.000 0.640 159 G HN 0.682 nan 8.290 nan 0.000 0.510 160 R N 0.753 121.380 120.500 0.211 0.000 2.502 160 R HA 0.450 4.789 4.340 -0.001 0.000 0.292 160 R C -0.173 176.269 176.300 0.237 0.000 0.998 160 R CA 0.945 57.142 56.100 0.161 0.000 1.056 160 R CB -0.119 30.211 30.300 0.050 0.000 0.939 160 R HN 0.810 nan 8.270 nan 0.000 0.411 161 Y N -0.674 119.663 120.300 0.060 0.000 2.521 161 Y HA 0.514 5.063 4.550 -0.001 0.000 0.332 161 Y C -1.241 174.691 175.900 0.052 0.000 1.121 161 Y CA -1.805 56.327 58.100 0.053 0.000 1.037 161 Y CB 1.142 39.628 38.460 0.044 0.000 1.330 161 Y HN 0.440 nan 8.280 nan 0.000 0.452 162 R N 2.785 123.282 120.500 -0.005 0.000 2.589 162 R HA 0.806 5.145 4.340 -0.001 0.000 0.293 162 R C -2.297 174.025 176.300 0.037 0.000 0.963 162 R CA -0.602 55.462 56.100 -0.060 0.000 0.905 162 R CB 1.496 31.798 30.300 0.003 0.000 1.144 162 R HN 0.854 nan 8.270 nan 0.000 0.459 163 L N 4.532 125.771 121.223 0.027 0.000 2.342 163 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 163 L C -0.836 176.064 176.870 0.050 0.000 1.008 163 L CA -0.447 54.441 54.840 0.079 0.000 0.818 163 L CB 1.946 44.094 42.059 0.148 0.000 1.296 163 L HN 0.652 nan 8.230 nan 0.000 0.427 164 I N 2.789 123.390 120.570 0.051 0.000 2.610 164 I HA 0.432 4.601 4.170 -0.001 0.000 0.289 164 I C -0.811 175.336 176.117 0.050 0.000 1.163 164 I CA -0.651 60.676 61.300 0.045 0.000 1.044 164 I CB 2.053 40.077 38.000 0.040 0.000 1.251 164 I HN 0.458 nan 8.210 nan 0.000 0.424 165 R N 4.450 124.980 120.500 0.050 0.000 2.422 165 R HA 0.435 4.774 4.340 -0.001 0.000 0.307 165 R C -0.960 175.370 176.300 0.050 0.000 1.004 165 R CA -0.820 55.312 56.100 0.052 0.000 0.882 165 R CB 2.123 32.455 30.300 0.054 0.000 1.164 165 R HN 0.397 nan 8.270 nan 0.000 0.489 166 Q N 1.616 121.448 119.800 0.054 0.000 2.266 166 Q HA 0.259 4.598 4.340 -0.001 0.000 0.261 166 Q C -0.020 176.013 176.000 0.055 0.000 0.985 166 Q CA -0.125 55.712 55.803 0.056 0.000 0.873 166 Q CB 1.997 30.774 28.738 0.065 0.000 1.306 166 Q HN 0.608 nan 8.270 nan 0.000 0.447 167 Q N 0.157 119.988 119.800 0.051 0.000 2.210 167 Q HA 0.251 4.591 4.340 -0.001 0.000 0.252 167 Q C -0.250 175.778 176.000 0.047 0.000 0.811 167 Q CA 0.043 55.874 55.803 0.047 0.000 0.953 167 Q CB 1.151 29.912 28.738 0.039 0.000 1.136 167 Q HN 0.417 nan 8.270 nan 0.000 0.491 168 S N 0.270 116.001 115.700 0.050 0.000 2.472 168 S HA 0.576 5.046 4.470 -0.001 0.000 0.191 168 S C -0.474 174.162 174.600 0.060 0.000 1.244 168 S CA -0.047 58.182 58.200 0.049 0.000 1.227 168 S CB 0.345 63.566 63.200 0.037 0.000 1.381 168 S HN 0.434 nan 8.310 nan 0.000 0.394 169 G N 0.739 109.588 108.800 0.083 0.000 2.510 169 G HA2 0.567 4.526 3.960 -0.001 0.000 0.277 169 G HA3 0.567 4.526 3.960 -0.001 0.000 0.277 169 G C -0.702 174.286 174.900 0.147 0.000 1.223 169 G CA 0.188 45.349 45.100 0.103 0.000 0.887 169 G HN 0.598 nan 8.290 nan 0.000 0.485 170 T N -2.232 112.415 114.554 0.155 0.000 2.907 170 T HA 0.821 5.170 4.350 -0.001 0.000 0.290 170 T C -1.287 173.498 174.700 0.143 0.000 1.066 170 T CA -0.683 61.531 62.100 0.190 0.000 1.012 170 T CB 2.167 71.172 68.868 0.229 0.000 1.184 170 T HN 0.852 nan 8.240 nan 0.000 0.522 171 L N 0.128 121.447 121.223 0.160 0.000 2.469 171 L HA 0.932 5.272 4.340 -0.001 0.000 0.256 171 L C -1.033 175.929 176.870 0.153 0.000 1.006 171 L CA -0.498 54.418 54.840 0.126 0.000 0.832 171 L CB 2.058 44.184 42.059 0.112 0.000 1.421 171 L HN 1.357 nan 8.230 nan 0.000 0.410 172 A N 1.080 123.967 122.820 0.113 0.000 2.594 172 A HA 0.743 5.062 4.320 -0.001 0.000 0.296 172 A C -1.888 175.739 177.584 0.072 0.000 1.061 172 A CA -0.380 51.728 52.037 0.119 0.000 0.689 172 A CB 1.440 20.463 19.000 0.039 0.000 1.280 172 A HN 0.772 nan 8.150 nan 0.000 0.406 173 H N 0.113 119.144 119.070 -0.065 0.000 3.068 173 H HA 0.645 5.201 4.556 -0.001 0.000 0.342 173 H C -0.189 175.014 175.328 -0.209 0.000 1.284 173 H CA 0.556 56.476 56.048 -0.213 0.000 1.181 173 H CB 2.164 31.779 29.762 -0.246 0.000 1.898 173 H HN 1.080 nan 8.280 nan 0.000 0.540 174 T N -0.255 114.112 114.554 -0.312 0.000 1.594 174 T HA 0.228 4.578 4.350 -0.001 0.000 0.179 174 T C 0.580 175.231 174.700 -0.082 0.000 0.686 174 T CA -0.497 61.522 62.100 -0.135 0.000 1.183 174 T CB 0.407 69.168 68.868 -0.178 0.000 3.378 174 T HN 0.498 nan 8.240 nan 0.000 0.412 175 N N 1.900 120.537 118.700 -0.106 0.000 2.234 175 N HA 0.146 4.886 4.740 -0.001 0.000 0.227 175 N C -0.584 175.067 175.510 0.235 0.000 1.151 175 N CA -0.135 53.018 53.050 0.172 0.000 0.865 175 N CB 0.247 38.859 38.487 0.209 0.000 1.066 175 N HN 0.726 nan 8.380 nan 0.000 0.515 176 H N -2.234 116.650 119.070 -0.309 0.000 2.961 176 H HA 0.231 4.787 4.556 -0.001 0.000 0.371 176 H C -0.928 174.113 175.328 -0.478 0.000 1.190 176 H CA -0.658 55.291 56.048 -0.165 0.000 1.138 176 H CB 0.187 29.927 29.762 -0.036 0.000 1.816 176 H HN -0.190 nan 8.280 nan 0.000 0.551 177 Y N 0.839 121.236 120.300 0.162 0.000 2.497 177 Y HA 0.221 4.771 4.550 -0.001 0.000 0.334 177 Y C 1.479 177.392 175.900 0.021 0.000 1.199 177 Y CA 0.629 58.803 58.100 0.124 0.000 1.425 177 Y CB 0.730 39.337 38.460 0.246 0.000 1.291 177 Y HN 0.855 nan 8.280 nan 0.000 0.562 178 A N 1.352 124.227 122.820 0.091 0.000 1.943 178 A HA -0.029 4.291 4.320 -0.001 0.000 0.213 178 A C 0.447 178.093 177.584 0.103 0.000 1.181 178 A CA 0.861 52.920 52.037 0.037 0.000 0.653 178 A CB -0.147 18.840 19.000 -0.022 0.000 0.833 178 A HN 0.708 nan 8.150 nan 0.000 0.451 179 D N -0.223 120.270 120.400 0.155 0.000 2.456 179 D HA 0.338 4.978 4.640 -0.001 0.000 0.219 179 D C 0.755 177.123 176.300 0.114 0.000 1.126 179 D CA 0.174 54.242 54.000 0.114 0.000 0.890 179 D CB 0.762 41.617 40.800 0.091 0.000 1.025 179 D HN 0.106 nan 8.370 nan 0.000 0.511 180 T N 0.787 115.383 114.554 0.071 0.000 3.051 180 T HA -0.100 4.250 4.350 -0.001 0.000 0.269 180 T C 1.786 176.468 174.700 -0.032 0.000 1.127 180 T CA 0.554 62.666 62.100 0.020 0.000 1.107 180 T CB -0.011 68.868 68.868 0.018 0.000 0.898 180 T HN 0.274 nan 8.240 nan 0.000 0.517 181 S N 1.601 117.293 115.700 -0.012 0.000 2.474 181 S HA 0.102 4.571 4.470 -0.001 0.000 0.235 181 S C 1.522 176.092 174.600 -0.050 0.000 0.997 181 S CA 0.556 58.740 58.200 -0.026 0.000 0.949 181 S CB -0.393 62.800 63.200 -0.012 0.000 0.766 181 S HN 0.503 nan 8.310 nan 0.000 0.517 182 L N 1.053 122.237 121.223 -0.065 0.000 2.645 182 L HA 0.294 4.633 4.340 -0.001 0.000 0.235 182 L C -0.021 176.713 176.870 -0.227 0.000 1.150 182 L CA 0.220 55.002 54.840 -0.096 0.000 0.911 182 L CB -0.399 41.653 42.059 -0.011 0.000 1.077 182 L HN 0.179 nan 8.230 nan 0.000 0.438 183 L N -1.623 119.463 121.223 -0.228 0.000 2.350 183 L HA 0.340 4.679 4.340 -0.001 0.000 0.260 183 L C 0.283 177.050 176.870 -0.171 0.000 1.015 183 L CA -0.692 53.988 54.840 -0.266 0.000 0.821 183 L CB 2.033 43.903 42.059 -0.315 0.000 1.370 183 L HN -0.219 nan 8.230 nan 0.000 0.416 184 D N 0.395 120.694 120.400 -0.169 0.000 2.277 184 D HA 0.152 4.791 4.640 -0.001 0.000 0.208 184 D C 0.497 176.760 176.300 -0.062 0.000 0.962 184 D CA 0.861 54.803 54.000 -0.096 0.000 0.865 184 D CB 0.483 41.234 40.800 -0.080 0.000 0.939 184 D HN 0.626 nan 8.370 nan 0.000 0.510 185 G N -1.338 107.418 108.800 -0.073 0.000 2.660 185 G HA2 0.538 4.497 3.960 -0.001 0.000 0.290 185 G HA3 0.538 4.497 3.960 -0.001 0.000 0.290 185 G C -1.147 173.724 174.900 -0.049 0.000 1.432 185 G CA -0.304 44.767 45.100 -0.048 0.000 0.807 185 G HN 0.125 nan 8.290 nan 0.000 0.485 186 A N 0.095 122.896 122.820 -0.031 0.000 2.584 186 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 186 A C 0.866 178.441 177.584 -0.015 0.000 1.043 186 A CA 0.886 52.910 52.037 -0.022 0.000 0.756 186 A CB -0.305 18.685 19.000 -0.016 0.000 0.963 186 A HN 0.973 nan 8.150 nan 0.000 0.511 187 Q N 1.305 121.106 119.800 0.001 0.000 2.237 187 Q HA 0.636 4.975 4.340 -0.001 0.000 0.219 187 Q C -0.554 175.462 176.000 0.028 0.000 0.999 187 Q CA -0.536 55.288 55.803 0.034 0.000 0.959 187 Q CB 0.535 29.337 28.738 0.107 0.000 1.173 187 Q HN 0.444 nan 8.270 nan 0.000 0.527 188 T N 1.231 115.811 114.554 0.043 0.000 2.788 188 T HA 0.461 4.810 4.350 -0.001 0.000 0.296 188 T C -0.388 174.318 174.700 0.010 0.000 1.009 188 T CA -0.556 61.552 62.100 0.014 0.000 0.949 188 T CB 0.147 69.023 68.868 0.013 0.000 0.946 188 T HN 0.393 nan 8.240 nan 0.000 0.453 189 I N 2.937 123.473 120.570 -0.057 0.000 2.352 189 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 189 I C 1.306 177.364 176.117 -0.098 0.000 1.036 189 I CA -0.601 60.614 61.300 -0.142 0.000 1.336 189 I CB 0.873 38.674 38.000 -0.332 0.000 1.407 189 I HN 0.604 nan 8.210 nan 0.000 0.497 190 G N 7.078 115.850 108.800 -0.047 0.000 2.483 190 G HA2 0.225 4.184 3.960 -0.001 0.000 0.248 190 G HA3 0.225 4.184 3.960 -0.001 0.000 0.248 190 G C -1.254 173.618 174.900 -0.046 0.000 1.248 190 G CA -0.920 44.164 45.100 -0.028 0.000 0.838 190 G HN 0.478 nan 8.290 nan 0.000 0.566 191 P HA -0.141 nan 4.420 nan 0.000 0.218 191 P C 1.867 179.147 177.300 -0.033 0.000 1.148 191 P CA 1.318 64.391 63.100 -0.045 0.000 0.822 191 P CB 0.347 32.024 31.700 -0.037 0.000 0.784 192 S N -0.732 114.957 115.700 -0.018 0.000 2.371 192 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 192 S C 2.318 176.924 174.600 0.010 0.000 1.029 192 S CA 1.266 59.461 58.200 -0.008 0.000 0.978 192 S CB -0.959 62.239 63.200 -0.004 0.000 0.833 192 S HN 0.104 nan 8.310 nan 0.000 0.466 193 S N 0.468 116.194 115.700 0.043 0.000 2.399 193 S HA -0.141 4.328 4.470 -0.001 0.000 0.231 193 S C 1.919 176.617 174.600 0.164 0.000 1.022 193 S CA 1.749 60.021 58.200 0.120 0.000 0.983 193 S CB -0.459 62.895 63.200 0.258 0.000 0.803 193 S HN 0.606 nan 8.310 nan 0.000 0.480 194 Q N 1.593 121.423 119.800 0.051 0.000 1.965 194 Q HA 0.156 4.496 4.340 -0.001 0.000 0.200 194 Q C 2.173 178.168 176.000 -0.009 0.000 0.981 194 Q CA 2.225 58.031 55.803 0.005 0.000 0.834 194 Q CB -1.177 27.503 28.738 -0.096 0.000 0.900 194 Q HN 0.429 nan 8.270 nan 0.000 0.426 195 A N 0.838 123.633 122.820 -0.042 0.000 1.873 195 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 195 A C 2.230 179.767 177.584 -0.077 0.000 1.193 195 A CA 1.987 53.981 52.037 -0.072 0.000 0.629 195 A CB -0.715 18.239 19.000 -0.076 0.000 0.826 195 A HN 0.468 nan 8.150 nan 0.000 0.447 196 R N -1.371 119.097 120.500 -0.053 0.000 2.105 196 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 196 R C 2.129 178.372 176.300 -0.094 0.000 1.135 196 R CA 1.462 57.521 56.100 -0.068 0.000 0.967 196 R CB -0.509 29.767 30.300 -0.039 0.000 0.861 196 R HN 0.519 nan 8.270 nan 0.000 0.442 197 L N 1.462 122.642 121.223 -0.072 0.000 2.056 197 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 197 L C 1.618 178.433 176.870 -0.092 0.000 1.078 197 L CA 1.823 56.601 54.840 -0.103 0.000 0.749 197 L CB -0.174 41.830 42.059 -0.091 0.000 0.901 197 L HN 0.111 nan 8.230 nan 0.000 0.433 198 E N -1.141 119.015 120.200 -0.073 0.000 2.347 198 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 198 E C 1.974 178.534 176.600 -0.067 0.000 1.008 198 E CA 0.313 56.672 56.400 -0.068 0.000 0.852 198 E CB 0.093 29.742 29.700 -0.085 0.000 0.783 198 E HN 0.274 nan 8.360 nan 0.000 0.505 199 R N 1.335 121.775 120.500 -0.100 0.000 2.064 199 R HA -0.056 4.283 4.340 -0.001 0.000 0.221 199 R C 2.081 178.323 176.300 -0.097 0.000 1.136 199 R CA 1.023 57.071 56.100 -0.086 0.000 0.980 199 R CB -0.415 29.808 30.300 -0.128 0.000 0.876 199 R HN 0.152 nan 8.270 nan 0.000 0.437 200 I N -0.680 119.754 120.570 -0.226 0.000 2.614 200 I HA 0.102 4.272 4.170 -0.001 0.000 0.258 200 I C 2.101 178.048 176.117 -0.282 0.000 1.189 200 I CA 1.182 62.243 61.300 -0.398 0.000 1.462 200 I CB -0.458 37.158 38.000 -0.639 0.000 1.092 200 I HN -0.043 nan 8.210 nan 0.000 0.442 201 R N 0.523 120.936 120.500 -0.145 0.000 2.062 201 R HA -0.032 4.308 4.340 -0.001 0.000 0.229 201 R C 2.056 178.337 176.300 -0.031 0.000 1.128 201 R CA 1.424 57.477 56.100 -0.079 0.000 0.960 201 R CB -0.693 29.583 30.300 -0.040 0.000 0.855 201 R HN 0.425 nan 8.270 nan 0.000 0.432 202 F N 0.643 120.517 119.950 -0.128 0.000 2.031 202 F HA -0.125 4.401 4.527 -0.002 0.000 0.295 202 F C 1.651 177.387 175.800 -0.108 0.000 1.133 202 F CA 1.593 59.532 58.000 -0.101 0.000 1.188 202 F CB -0.641 38.301 39.000 -0.096 0.000 0.974 202 F HN -0.030 nan 8.300 nan 0.000 0.473 203 L N -0.254 120.822 121.223 -0.245 0.000 2.051 203 L HA -0.283 4.057 4.340 -0.001 0.000 0.214 203 L C 2.433 179.114 176.870 -0.316 0.000 1.076 203 L CA 1.014 55.651 54.840 -0.338 0.000 0.758 203 L CB -0.822 41.140 42.059 -0.161 0.000 0.890 203 L HN 0.261 nan 8.230 nan 0.000 0.433 204 L N -0.597 120.468 121.223 -0.263 0.000 2.093 204 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 204 L C 1.921 178.791 176.870 -0.001 0.000 1.085 204 L CA 1.658 56.398 54.840 -0.168 0.000 0.755 204 L CB -0.712 41.216 42.059 -0.218 0.000 0.904 204 L HN 0.225 nan 8.230 nan 0.000 0.435 205 D N -1.080 119.242 120.400 -0.129 0.000 2.378 205 D HA -0.115 4.525 4.640 -0.001 0.000 0.227 205 D C 2.029 178.208 176.300 -0.201 0.000 1.012 205 D CA 0.281 54.216 54.000 -0.109 0.000 0.905 205 D CB 0.161 40.902 40.800 -0.099 0.000 0.895 205 D HN 0.373 nan 8.370 nan 0.000 0.532 206 Q N 0.149 119.733 119.800 -0.359 0.000 2.020 206 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 206 Q C 0.853 176.614 176.000 -0.398 0.000 0.974 206 Q CA 1.123 56.620 55.803 -0.510 0.000 0.829 206 Q CB -0.203 28.032 28.738 -0.839 0.000 0.894 206 Q HN 0.518 nan 8.270 nan 0.000 0.433 207 H N -0.751 118.315 119.070 -0.007 0.000 2.525 207 H HA 0.207 4.763 4.556 -0.001 0.000 0.340 207 H C -1.491 173.745 175.328 -0.152 0.000 1.168 207 H CA -2.067 53.941 56.048 -0.067 0.000 1.247 207 H CB 0.594 30.316 29.762 -0.066 0.000 1.568 207 H HN -0.093 nan 8.280 nan 0.000 0.536 208 P HA 0.051 nan 4.420 nan 0.000 0.216 208 P C 0.077 177.247 177.300 -0.217 0.000 1.156 208 P CA 0.953 64.001 63.100 -0.086 0.000 0.855 208 P CB 0.468 32.144 31.700 -0.040 0.000 0.786 209 A N -1.198 121.460 122.820 -0.270 0.000 2.322 209 A HA 0.654 4.973 4.320 -0.001 0.000 0.327 209 A C -0.824 176.477 177.584 -0.472 0.000 1.134 209 A CA -0.367 51.500 52.037 -0.284 0.000 0.831 209 A CB 0.490 19.420 19.000 -0.115 0.000 1.288 209 A HN 0.120 nan 8.150 nan 0.000 0.472 210 H N -1.342 117.787 119.070 0.098 0.000 2.949 210 H HA 0.744 5.299 4.556 -0.001 0.000 0.356 210 H C -0.031 175.278 175.328 -0.031 0.000 1.212 210 H CA 0.010 56.135 56.048 0.127 0.000 1.136 210 H CB 2.186 32.175 29.762 0.378 0.000 1.869 210 H HN 0.857 nan 8.280 nan 0.000 0.556 211 T N -1.619 112.984 114.554 0.083 0.000 2.838 211 T HA 0.255 4.605 4.350 -0.001 0.000 0.292 211 T C 0.313 174.902 174.700 -0.184 0.000 1.113 211 T CA -0.855 61.199 62.100 -0.077 0.000 1.008 211 T CB 1.340 70.197 68.868 -0.018 0.000 1.259 211 T HN 0.310 nan 8.240 nan 0.000 0.520 212 L N 1.438 122.556 121.223 -0.175 0.000 2.027 212 L HA 0.080 4.419 4.340 -0.001 0.000 0.206 212 L C 2.958 179.842 176.870 0.024 0.000 1.074 212 L CA 2.438 57.194 54.840 -0.140 0.000 0.745 212 L CB -0.974 41.014 42.059 -0.119 0.000 0.898 212 L HN 0.950 nan 8.230 nan 0.000 0.433 213 S N -0.957 114.755 115.700 0.020 0.000 2.365 213 S HA -0.301 4.168 4.470 -0.001 0.000 0.225 213 S C 2.072 176.747 174.600 0.125 0.000 1.039 213 S CA 1.861 60.093 58.200 0.053 0.000 1.033 213 S CB -0.436 62.776 63.200 0.021 0.000 0.887 213 S HN 0.586 nan 8.310 nan 0.000 0.447 214 E N -0.612 119.690 120.200 0.170 0.000 2.023 214 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 214 E C 1.847 178.684 176.600 0.396 0.000 1.003 214 E CA 1.587 58.145 56.400 0.264 0.000 0.809 214 E CB -0.358 29.546 29.700 0.340 0.000 0.755 214 E HN 0.567 nan 8.360 nan 0.000 0.449 215 F N 1.963 122.029 119.950 0.194 0.000 2.063 215 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 215 F C 2.576 178.551 175.800 0.291 0.000 1.109 215 F CA 1.679 59.869 58.000 0.317 0.000 1.212 215 F CB -1.054 38.107 39.000 0.268 0.000 0.973 215 F HN 0.205 nan 8.300 nan 0.000 0.480 216 E N 0.802 121.228 120.200 0.375 0.000 2.114 216 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 216 E C 2.311 179.020 176.600 0.182 0.000 1.008 216 E CA 1.734 58.276 56.400 0.237 0.000 0.810 216 E CB -0.135 29.644 29.700 0.133 0.000 0.739 216 E HN 0.416 nan 8.360 nan 0.000 0.456 217 R N -0.097 120.499 120.500 0.161 0.000 2.075 217 R HA -0.032 4.307 4.340 -0.001 0.000 0.232 217 R C 2.782 179.144 176.300 0.103 0.000 1.126 217 R CA 1.185 57.344 56.100 0.098 0.000 0.963 217 R CB -0.394 29.960 30.300 0.090 0.000 0.858 217 R HN 0.187 nan 8.270 nan 0.000 0.435 218 L N 0.871 122.179 121.223 0.142 0.000 2.012 218 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 218 L C 2.496 179.412 176.870 0.076 0.000 1.073 218 L CA 1.721 56.591 54.840 0.050 0.000 0.748 218 L CB -0.649 41.375 42.059 -0.059 0.000 0.891 218 L HN 0.318 nan 8.230 nan 0.000 0.431 219 S N -0.360 115.500 115.700 0.268 0.000 2.469 219 S HA -0.136 4.333 4.470 -0.001 0.000 0.238 219 S C 1.718 176.559 174.600 0.403 0.000 0.998 219 S CA 0.661 59.103 58.200 0.404 0.000 0.957 219 S CB -0.361 63.201 63.200 0.603 0.000 0.764 219 S HN 0.444 nan 8.310 nan 0.000 0.514 220 R N 1.033 121.634 120.500 0.168 0.000 2.427 220 R HA 0.258 4.597 4.340 -0.001 0.000 0.262 220 R C -0.506 175.815 176.300 0.034 0.000 0.943 220 R CA -0.053 56.030 56.100 -0.028 0.000 1.081 220 R CB -0.202 29.928 30.300 -0.284 0.000 1.166 220 R HN 0.360 nan 8.270 nan 0.000 0.534 221 D N 1.578 122.039 120.400 0.102 0.000 2.450 221 D HA -0.045 4.594 4.640 -0.001 0.000 0.247 221 D C 0.355 176.739 176.300 0.140 0.000 1.162 221 D CA 0.426 54.480 54.000 0.090 0.000 0.879 221 D CB 0.712 41.556 40.800 0.073 0.000 1.163 221 D HN -0.087 nan 8.370 nan 0.000 0.472 222 R N 3.003 123.568 120.500 0.108 0.000 2.791 222 R HA 0.062 4.401 4.340 -0.001 0.000 0.357 222 R C -0.041 176.334 176.300 0.125 0.000 1.173 222 R CA -0.624 55.550 56.100 0.122 0.000 1.060 222 R CB -0.091 30.255 30.300 0.075 0.000 1.406 222 R HN 0.512 nan 8.270 nan 0.000 0.580 223 H N 2.023 121.110 119.070 0.029 0.000 2.582 223 H HA 0.077 4.632 4.556 -0.001 0.000 0.345 223 H C -0.287 175.043 175.328 0.003 0.000 1.104 223 H CA 0.267 56.320 56.048 0.008 0.000 1.390 223 H CB 0.664 30.425 29.762 -0.002 0.000 1.461 223 H HN 0.189 nan 8.280 nan 0.000 0.551 224 D N 2.915 123.593 120.400 0.464 0.000 3.241 224 D HA -0.112 4.527 4.640 -0.001 0.000 0.248 224 D C 0.855 177.207 176.300 0.087 0.000 1.093 224 D CA 1.445 55.548 54.000 0.171 0.000 0.940 224 D CB -1.393 39.403 40.800 -0.008 0.000 0.980 224 D HN 1.101 nan 8.370 nan 0.000 0.421 225 G N 1.626 110.474 108.800 0.079 0.000 2.726 225 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.261 225 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.261 225 G C -1.135 173.799 174.900 0.057 0.000 1.352 225 G CA 0.048 45.179 45.100 0.053 0.000 0.906 225 G HN 0.344 nan 8.290 nan 0.000 0.566 226 P HA 0.162 nan 4.420 nan 0.000 0.251 226 P C 0.413 177.739 177.300 0.044 0.000 1.223 226 P CA 1.269 64.398 63.100 0.048 0.000 0.796 226 P CB 0.486 32.210 31.700 0.040 0.000 1.068 227 D N -0.487 119.933 120.400 0.033 0.000 2.482 227 D HA 0.050 4.689 4.640 -0.001 0.000 0.251 227 D C 0.686 176.993 176.300 0.012 0.000 1.073 227 D CA 0.357 54.370 54.000 0.022 0.000 0.892 227 D CB 0.075 40.882 40.800 0.013 0.000 1.202 227 D HN 0.065 nan 8.370 nan 0.000 0.496 228 N N 0.418 119.124 118.700 0.010 0.000 2.268 228 N HA 0.014 4.753 4.740 -0.001 0.000 0.204 228 N C -0.146 175.362 175.510 -0.002 0.000 1.124 228 N CA -0.033 53.014 53.050 -0.006 0.000 0.838 228 N CB 0.670 39.144 38.487 -0.021 0.000 0.994 228 N HN 0.004 nan 8.380 nan 0.000 0.489 229 S N -0.878 114.839 115.700 0.028 0.000 2.687 229 S HA 0.327 4.796 4.470 -0.001 0.000 0.283 229 S C 1.085 175.717 174.600 0.054 0.000 1.170 229 S CA -0.700 57.531 58.200 0.053 0.000 1.008 229 S CB 1.356 64.621 63.200 0.107 0.000 1.026 229 S HN -0.169 nan 8.310 nan 0.000 0.541 230 L N 0.205 121.467 121.223 0.064 0.000 2.042 230 L HA 0.077 4.417 4.340 -0.001 0.000 0.210 230 L C 1.159 178.117 176.870 0.146 0.000 1.076 230 L CA 1.316 56.195 54.840 0.066 0.000 0.749 230 L CB -0.716 41.358 42.059 0.025 0.000 0.893 230 L HN 0.811 nan 8.230 nan 0.000 0.432 231 W N 2.728 124.051 121.300 0.039 0.000 2.253 231 W HA 0.253 4.913 4.660 -0.001 0.000 0.348 231 W C 0.031 176.574 176.519 0.040 0.000 0.920 231 W CA -0.886 56.493 57.345 0.056 0.000 1.518 231 W CB 0.119 29.609 29.460 0.050 0.000 1.446 231 W HN 0.071 nan 8.180 nan 0.000 0.361 232 R N 1.964 122.400 120.500 -0.108 0.000 2.738 232 R HA 0.121 4.460 4.340 -0.001 0.000 0.268 232 R C 0.791 177.039 176.300 -0.085 0.000 1.062 232 R CA 0.663 56.735 56.100 -0.047 0.000 1.158 232 R CB 0.526 30.807 30.300 -0.031 0.000 1.046 232 R HN 0.427 nan 8.270 nan 0.000 0.493 233 S N -1.543 114.143 115.700 -0.024 0.000 2.885 233 S HA 0.180 4.649 4.470 -0.001 0.000 0.238 233 S C 0.211 174.800 174.600 -0.018 0.000 0.766 233 S CA -0.350 57.728 58.200 -0.205 0.000 1.089 233 S CB 0.723 63.819 63.200 -0.174 0.000 1.396 233 S HN 0.755 nan 8.310 nan 0.000 0.509 234 G N 2.448 111.349 108.800 0.169 0.000 3.157 234 G HA2 0.331 4.290 3.960 -0.001 0.000 0.206 234 G HA3 0.331 4.290 3.960 -0.001 0.000 0.206 234 G C 0.864 175.872 174.900 0.181 0.000 1.903 234 G CA -0.543 44.652 45.100 0.158 0.000 0.771 234 G HN 0.284 nan 8.290 nan 0.000 0.750 235 R N 0.413 120.955 120.500 0.070 0.000 2.148 235 R HA 0.112 4.452 4.340 -0.001 0.000 0.227 235 R C 0.008 176.282 176.300 -0.043 0.000 1.103 235 R CA 0.859 56.958 56.100 -0.003 0.000 0.983 235 R CB 0.028 30.310 30.300 -0.030 0.000 0.874 235 R HN 0.314 nan 8.270 nan 0.000 0.451 236 E N -0.432 119.783 120.200 0.025 0.000 2.234 236 E HA 0.299 4.648 4.350 -0.001 0.000 0.266 236 E C -1.235 175.475 176.600 0.184 0.000 0.877 236 E CA -0.316 56.091 56.400 0.012 0.000 0.758 236 E CB 1.821 31.499 29.700 -0.037 0.000 1.170 236 E HN 0.187 nan 8.360 nan 0.000 0.415 237 H N 0.589 119.631 119.070 -0.047 0.000 2.533 237 H HA 0.377 4.933 4.556 -0.001 0.000 0.343 237 H C -0.478 174.729 175.328 -0.202 0.000 1.160 237 H CA -1.174 54.807 56.048 -0.111 0.000 1.218 237 H CB 1.776 31.501 29.762 -0.061 0.000 1.566 237 H HN 0.315 nan 8.280 nan 0.000 0.522 238 T N 3.463 117.797 114.554 -0.366 0.000 2.738 238 T HA 0.071 4.420 4.350 -0.001 0.000 0.294 238 T C 1.553 175.997 174.700 -0.426 0.000 0.914 238 T CA -0.219 61.542 62.100 -0.565 0.000 1.052 238 T CB -0.060 68.045 68.868 -1.270 0.000 0.897 238 T HN 0.351 nan 8.240 nan 0.000 0.522 239 L N 2.077 123.218 121.223 -0.136 0.000 2.552 239 L HA 0.363 4.702 4.340 -0.001 0.000 0.227 239 L C 1.137 178.025 176.870 0.030 0.000 1.146 239 L CA 0.012 54.833 54.840 -0.031 0.000 0.858 239 L CB -0.286 41.769 42.059 -0.008 0.000 0.969 239 L HN 0.647 nan 8.230 nan 0.000 0.451 240 A N -0.770 122.060 122.820 0.016 0.000 2.583 240 A HA 0.662 4.982 4.320 -0.001 0.000 0.292 240 A C -0.796 176.907 177.584 0.199 0.000 1.045 240 A CA 0.009 52.139 52.037 0.154 0.000 0.672 240 A CB 0.744 19.854 19.000 0.184 0.000 1.283 240 A HN -0.016 nan 8.150 nan 0.000 0.419 241 G N 0.266 109.260 108.800 0.324 0.000 2.644 241 G HA2 0.540 4.499 3.960 -0.001 0.000 0.300 241 G HA3 0.540 4.499 3.960 -0.001 0.000 0.300 241 G C -0.958 174.150 174.900 0.348 0.000 1.395 241 G CA -0.226 45.101 45.100 0.378 0.000 0.964 241 G HN 0.914 nan 8.290 nan 0.000 0.511 242 W N 5.177 126.539 121.300 0.104 0.000 2.529 242 W HA 0.740 5.399 4.660 -0.001 0.000 0.321 242 W C -0.559 175.952 176.519 -0.013 0.000 1.047 242 W CA -0.961 56.414 57.345 0.051 0.000 1.216 242 W CB 1.620 31.097 29.460 0.030 0.000 1.357 242 W HN 0.666 nan 8.180 nan 0.000 0.489 243 R N 6.410 126.807 120.500 -0.173 0.000 2.535 243 R HA 0.729 5.068 4.340 -0.001 0.000 0.274 243 R C -2.337 173.791 176.300 -0.287 0.000 1.090 243 R CA -0.881 55.154 56.100 -0.109 0.000 0.930 243 R CB 1.941 32.239 30.300 -0.004 0.000 1.223 243 R HN 0.590 nan 8.270 nan 0.000 0.441 244 I N 1.790 122.265 120.570 -0.157 0.000 2.802 244 I HA 0.735 4.905 4.170 -0.001 0.000 0.298 244 I C -1.376 174.679 176.117 -0.103 0.000 1.176 244 I CA -0.875 60.332 61.300 -0.155 0.000 1.025 244 I CB 2.475 40.433 38.000 -0.069 0.000 1.243 244 I HN 0.996 nan 8.210 nan 0.000 0.424 245 A N 7.532 130.288 122.820 -0.106 0.000 2.342 245 A HA 0.786 5.105 4.320 -0.001 0.000 0.323 245 A C -1.280 176.274 177.584 -0.051 0.000 1.125 245 A CA -0.504 51.476 52.037 -0.095 0.000 0.785 245 A CB 1.088 20.021 19.000 -0.111 0.000 1.221 245 A HN 0.674 nan 8.150 nan 0.000 0.463 246 L N 4.324 125.528 121.223 -0.031 0.000 2.495 246 L HA 0.323 4.662 4.340 -0.001 0.000 0.248 246 L C -2.361 174.505 176.870 -0.007 0.000 1.229 246 L CA -1.542 53.295 54.840 -0.005 0.000 0.942 246 L CB 1.487 43.557 42.059 0.018 0.000 1.242 246 L HN 0.510 nan 8.230 nan 0.000 0.484 247 P HA 0.168 nan 4.420 nan 0.000 0.276 247 P C -0.184 177.116 177.300 -0.001 0.000 1.230 247 P CA -0.216 62.877 63.100 -0.011 0.000 0.776 247 P CB 1.607 33.297 31.700 -0.018 0.000 0.888 248 A N 2.740 125.561 122.820 0.001 0.000 2.511 248 A HA 0.435 4.754 4.320 -0.001 0.000 0.242 248 A C 1.449 179.036 177.584 0.005 0.000 1.069 248 A CA 0.521 52.561 52.037 0.005 0.000 0.763 248 A CB -1.272 17.731 19.000 0.005 0.000 1.001 248 A HN 0.882 nan 8.150 nan 0.000 0.498 249 G N 0.205 109.010 108.800 0.008 0.000 2.249 249 G HA2 0.237 4.196 3.960 -0.001 0.000 0.273 249 G HA3 0.237 4.196 3.960 -0.001 0.000 0.273 249 G C 0.301 175.208 174.900 0.012 0.000 1.036 249 G CA 0.857 45.963 45.100 0.010 0.000 0.824 249 G HN 2.445 nan 8.290 nan 0.000 0.504 250 A N -1.095 121.733 122.820 0.014 0.000 2.612 250 A HA 0.865 5.185 4.320 -0.001 0.000 0.293 250 A C -2.836 174.762 177.584 0.022 0.000 1.075 250 A CA -1.128 50.918 52.037 0.014 0.000 0.680 250 A CB 1.202 20.203 19.000 0.002 0.000 1.279 250 A HN 0.130 nan 8.150 nan 0.000 0.411 251 P HA 0.336 nan 4.420 nan 0.000 0.265 251 P C -2.499 174.806 177.300 0.008 0.000 1.193 251 P CA -0.296 62.825 63.100 0.035 0.000 0.765 251 P CB -0.120 31.593 31.700 0.022 0.000 0.823 252 P HA 0.252 nan 4.420 nan 0.000 0.275 252 P C -0.527 176.727 177.300 -0.077 0.000 1.228 252 P CA -0.173 62.924 63.100 -0.005 0.000 0.786 252 P CB 0.669 32.401 31.700 0.055 0.000 0.927 253 R N 2.593 123.036 120.500 -0.095 0.000 2.393 253 R HA 0.531 4.871 4.340 -0.001 0.000 0.315 253 R C -1.434 174.763 176.300 -0.172 0.000 0.952 253 R CA -0.839 55.178 56.100 -0.138 0.000 0.842 253 R CB 0.381 30.611 30.300 -0.117 0.000 1.163 253 R HN 0.325 nan 8.270 nan 0.000 0.450 254 L N 3.536 124.633 121.223 -0.210 0.000 2.307 254 L HA 0.435 4.774 4.340 -0.001 0.000 0.284 254 L C -1.211 175.521 176.870 -0.230 0.000 1.023 254 L CA 0.024 54.699 54.840 -0.275 0.000 0.810 254 L CB 1.855 43.717 42.059 -0.329 0.000 1.231 254 L HN 0.667 nan 8.230 nan 0.000 0.423 255 Q N 4.790 124.414 119.800 -0.293 0.000 2.337 255 Q HA 0.650 4.989 4.340 -0.001 0.000 0.270 255 Q C -1.721 174.153 176.000 -0.209 0.000 1.043 255 Q CA -0.768 54.911 55.803 -0.207 0.000 0.794 255 Q CB 2.987 31.637 28.738 -0.146 0.000 1.281 255 Q HN 0.632 nan 8.270 nan 0.000 0.446 256 L N 1.028 122.199 121.223 -0.087 0.000 2.431 256 L HA 0.572 4.911 4.340 -0.001 0.000 0.266 256 L C -1.261 175.670 176.870 0.101 0.000 0.978 256 L CA 0.011 54.864 54.840 0.022 0.000 0.822 256 L CB 2.659 44.765 42.059 0.078 0.000 1.310 256 L HN 0.527 nan 8.230 nan 0.000 0.409 257 T N 5.707 120.364 114.554 0.172 0.000 2.842 257 T HA 0.498 4.847 4.350 -0.001 0.000 0.308 257 T C -0.252 174.589 174.700 0.235 0.000 1.041 257 T CA -0.209 62.008 62.100 0.196 0.000 0.964 257 T CB 0.343 69.357 68.868 0.243 0.000 0.972 257 T HN 0.407 nan 8.240 nan 0.000 0.460 258 L N 2.844 124.181 121.223 0.191 0.000 2.305 258 L HA 0.645 4.985 4.340 -0.001 0.000 0.281 258 L C 0.396 177.371 176.870 0.175 0.000 1.085 258 L CA -0.615 54.333 54.840 0.180 0.000 0.813 258 L CB 0.945 43.097 42.059 0.154 0.000 1.157 258 L HN 0.706 nan 8.230 nan 0.000 0.436 259 A N 4.061 126.982 122.820 0.168 0.000 2.978 259 A HA 0.386 4.705 4.320 -0.001 0.000 0.341 259 A C -0.686 176.958 177.584 0.100 0.000 1.105 259 A CA -0.761 51.374 52.037 0.164 0.000 0.819 259 A CB -0.151 18.992 19.000 0.238 0.000 1.080 259 A HN 0.677 nan 8.150 nan 0.000 0.476 260 N N 3.616 122.364 118.700 0.079 0.000 2.488 260 N HA 0.283 5.023 4.740 -0.001 0.000 0.274 260 N C -2.620 172.917 175.510 0.045 0.000 1.111 260 N CA -1.078 51.995 53.050 0.037 0.000 0.974 260 N CB 1.038 39.550 38.487 0.042 0.000 1.089 260 N HN 0.409 nan 8.380 nan 0.000 0.465 261 P HA -0.010 nan 4.420 nan 0.000 0.262 261 P C 0.834 178.162 177.300 0.046 0.000 1.182 261 P CA 0.581 63.709 63.100 0.045 0.000 0.761 261 P CB 0.587 32.290 31.700 0.006 0.000 0.795 262 G N 2.933 111.769 108.800 0.060 0.000 2.383 262 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.229 262 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.229 262 G C 0.444 175.375 174.900 0.051 0.000 1.089 262 G CA -0.054 45.077 45.100 0.051 0.000 0.640 262 G HN 0.611 nan 8.290 nan 0.000 0.510 263 R N 1.142 121.674 120.500 0.054 0.000 2.549 263 R HA 0.806 5.145 4.340 -0.001 0.000 0.259 263 R C 0.817 177.155 176.300 0.063 0.000 1.095 263 R CA 0.510 56.643 56.100 0.054 0.000 1.148 263 R CB 0.680 31.012 30.300 0.054 0.000 1.181 263 R HN 0.741 nan 8.270 nan 0.000 0.571 264 A N 0.370 123.225 122.820 0.058 0.000 2.257 264 A HA 0.277 4.596 4.320 -0.001 0.000 0.289 264 A C -0.579 177.048 177.584 0.073 0.000 1.095 264 A CA -0.487 51.586 52.037 0.060 0.000 0.836 264 A CB 0.261 19.288 19.000 0.045 0.000 1.111 264 A HN 0.663 nan 8.150 nan 0.000 0.497 265 E N 0.886 121.133 120.200 0.078 0.000 2.384 265 E HA 0.212 4.562 4.350 -0.001 0.000 0.266 265 E C -0.549 176.096 176.600 0.074 0.000 1.012 265 E CA 0.115 56.572 56.400 0.095 0.000 0.901 265 E CB 0.510 30.268 29.700 0.095 0.000 0.967 265 E HN 0.370 nan 8.360 nan 0.000 0.435 266 R N 2.667 123.219 120.500 0.087 0.000 2.599 266 R HA 0.377 4.716 4.340 -0.001 0.000 0.295 266 R C -1.157 175.188 176.300 0.074 0.000 0.963 266 R CA -0.830 55.312 56.100 0.071 0.000 0.883 266 R CB 1.334 31.681 30.300 0.078 0.000 1.171 266 R HN 0.451 nan 8.270 nan 0.000 0.450 267 D N 0.296 120.719 120.400 0.039 0.000 2.375 267 D HA 0.464 5.103 4.640 -0.001 0.000 0.247 267 D C -0.116 176.159 176.300 -0.041 0.000 1.061 267 D CA -0.212 53.797 54.000 0.016 0.000 0.834 267 D CB 2.088 42.883 40.800 -0.007 0.000 1.247 267 D HN 0.621 nan 8.370 nan 0.000 0.489 268 G N 0.631 109.401 108.800 -0.049 0.000 2.388 268 G HA2 0.492 4.451 3.960 -0.001 0.000 0.330 268 G HA3 0.492 4.451 3.960 -0.001 0.000 0.330 268 G C -1.117 173.512 174.900 -0.452 0.000 1.142 268 G CA -0.453 44.506 45.100 -0.235 0.000 0.908 268 G HN 0.343 nan 8.290 nan 0.000 0.473 269 D N 0.741 120.604 120.400 -0.895 0.000 2.386 269 D HA 0.385 5.024 4.640 -0.001 0.000 0.247 269 D C -1.306 174.514 176.300 -0.800 0.000 1.336 269 D CA -0.357 53.268 54.000 -0.625 0.000 0.976 269 D CB 0.757 41.348 40.800 -0.348 0.000 1.257 269 D HN 0.268 nan 8.370 nan 0.000 0.570 270 Y N 0.423 120.583 120.300 -0.234 0.000 2.598 270 Y HA 0.774 5.324 4.550 -0.001 0.000 0.340 270 Y C 0.233 175.885 175.900 -0.414 0.000 1.038 270 Y CA -1.516 56.385 58.100 -0.332 0.000 1.100 270 Y CB 1.818 39.961 38.460 -0.528 0.000 1.281 270 Y HN 0.312 nan 8.280 nan 0.000 0.488 271 A N 1.714 124.366 122.820 -0.280 0.000 2.360 271 A HA 0.576 4.896 4.320 -0.001 0.000 0.309 271 A C -1.283 176.043 177.584 -0.431 0.000 1.311 271 A CA -0.625 51.255 52.037 -0.261 0.000 0.805 271 A CB -0.159 18.772 19.000 -0.115 0.000 1.144 271 A HN 0.639 nan 8.150 nan 0.000 0.486 272 L N 3.733 124.656 121.223 -0.500 0.000 2.436 272 L HA 0.146 4.485 4.340 -0.001 0.000 0.244 272 L C 0.330 177.213 176.870 0.021 0.000 1.396 272 L CA 0.311 54.854 54.840 -0.495 0.000 1.217 272 L CB -1.559 40.376 42.059 -0.207 0.000 1.420 272 L HN 0.762 nan 8.230 nan 0.000 0.434 273 D N -2.263 118.173 120.400 0.060 0.000 2.529 273 D HA 0.257 4.897 4.640 -0.001 0.000 0.273 273 D C 1.171 177.668 176.300 0.329 0.000 1.197 273 D CA -0.637 53.476 54.000 0.188 0.000 1.070 273 D CB 0.391 41.258 40.800 0.112 0.000 1.134 273 D HN -0.005 nan 8.370 nan 0.000 0.590 274 S N -0.627 115.233 115.700 0.267 0.000 2.374 274 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 274 S C 1.979 176.728 174.600 0.248 0.000 1.037 274 S CA 1.501 59.861 58.200 0.267 0.000 1.024 274 S CB -0.778 62.516 63.200 0.157 0.000 0.861 274 S HN 0.646 nan 8.310 nan 0.000 0.456 275 A N 1.348 124.274 122.820 0.177 0.000 1.858 275 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 275 A C 1.878 179.534 177.584 0.120 0.000 1.190 275 A CA 1.588 53.701 52.037 0.127 0.000 0.617 275 A CB -1.079 17.979 19.000 0.096 0.000 0.827 275 A HN 0.445 nan 8.150 nan 0.000 0.443 276 F N -0.608 119.323 119.950 -0.032 0.000 2.043 276 F HA -0.283 4.243 4.527 -0.001 0.000 0.297 276 F C 2.030 177.736 175.800 -0.157 0.000 1.118 276 F CA 2.254 60.148 58.000 -0.177 0.000 1.202 276 F CB -0.620 38.149 39.000 -0.386 0.000 0.965 276 F HN 0.420 nan 8.300 nan 0.000 0.482 277 W N -0.251 121.162 121.300 0.188 0.000 2.525 277 W HA -0.007 4.652 4.660 -0.001 0.000 0.259 277 W C 2.356 178.968 176.519 0.155 0.000 1.253 277 W CA 0.757 58.192 57.345 0.150 0.000 1.262 277 W CB -0.624 28.967 29.460 0.218 0.000 1.122 277 W HN 0.116 nan 8.180 nan 0.000 0.607 278 A N 0.307 123.278 122.820 0.251 0.000 2.072 278 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 278 A C 1.326 178.970 177.584 0.100 0.000 1.156 278 A CA 0.266 52.392 52.037 0.149 0.000 0.701 278 A CB -0.734 18.321 19.000 0.091 0.000 0.816 278 A HN 0.430 nan 8.150 nan 0.000 0.458 279 Q N 0.323 120.126 119.800 0.006 0.000 2.432 279 Q HA 0.325 4.664 4.340 -0.001 0.000 0.264 279 Q C -2.589 173.440 176.000 0.049 0.000 1.035 279 Q CA -1.573 54.198 55.803 -0.052 0.000 0.908 279 Q CB -0.473 28.136 28.738 -0.215 0.000 1.280 279 Q HN 0.110 nan 8.270 nan 0.000 0.455 280 P HA 0.031 nan 4.420 nan 0.000 0.269 280 P C -1.096 176.171 177.300 -0.054 0.000 1.215 280 P CA 0.048 63.179 63.100 0.052 0.000 0.780 280 P CB 0.522 32.224 31.700 0.002 0.000 0.898 281 A N 3.609 126.402 122.820 -0.045 0.000 2.492 281 A HA 0.452 4.771 4.320 -0.001 0.000 0.254 281 A C 0.505 178.005 177.584 -0.139 0.000 1.091 281 A CA 0.400 52.326 52.037 -0.186 0.000 0.768 281 A CB -0.526 18.377 19.000 -0.161 0.000 1.028 281 A HN 0.703 nan 8.150 nan 0.000 0.498 282 R N 0.447 120.848 120.500 -0.164 0.000 2.774 282 R HA 0.430 4.769 4.340 -0.001 0.000 0.279 282 R C -1.220 175.009 176.300 -0.118 0.000 1.022 282 R CA -0.809 55.217 56.100 -0.123 0.000 0.855 282 R CB 0.136 30.378 30.300 -0.096 0.000 1.279 282 R HN 0.336 nan 8.270 nan 0.000 0.485 283 T N 2.072 116.576 114.554 -0.082 0.000 2.870 283 T HA 0.277 4.627 4.350 -0.001 0.000 0.300 283 T C 0.761 175.443 174.700 -0.031 0.000 0.989 283 T CA -0.248 61.821 62.100 -0.052 0.000 1.139 283 T CB 0.346 69.197 68.868 -0.028 0.000 0.920 283 T HN 0.431 nan 8.240 nan 0.000 0.537 284 L N 3.644 124.858 121.223 -0.015 0.000 2.959 284 L HA 0.541 4.880 4.340 -0.001 0.000 0.259 284 L C -0.041 176.901 176.870 0.120 0.000 1.185 284 L CA -0.015 54.842 54.840 0.028 0.000 0.998 284 L CB 0.078 42.099 42.059 -0.062 0.000 1.337 284 L HN 0.382 nan 8.230 nan 0.000 0.555 285 L N 1.901 123.183 121.223 0.099 0.000 3.055 285 L HA 0.310 4.649 4.340 -0.001 0.000 0.261 285 L C -2.787 174.144 176.870 0.102 0.000 0.939 285 L CA -0.833 54.084 54.840 0.128 0.000 1.091 285 L CB 3.396 45.565 42.059 0.184 0.000 1.690 285 L HN -0.176 nan 8.230 nan 0.000 0.520 286 P HA 0.218 nan 4.420 nan 0.000 0.277 286 P C -0.676 176.662 177.300 0.063 0.000 1.240 286 P CA -0.435 62.712 63.100 0.079 0.000 0.798 286 P CB 1.247 32.987 31.700 0.067 0.000 0.979 287 K N 0.000 120.437 120.400 0.061 0.000 2.780 287 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 287 K CA 0.000 56.315 56.287 0.047 0.000 0.838 287 K CB 0.000 32.526 32.500 0.043 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543