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 3dxp_1_A DATA FIRST_RESID 19 DATA SEQUENCE RFDTEALEAW XRQHVEGFAG PLSVEQFKGX QSNPTFKLVT PGQTYVXRAK DATA SEQUENCE PGXXXXXXXX XXAIEREYRV XDALAGTDVP VAKXYALCED ESVIGRAFYI DATA SEQUENCE XEFVSGRVLW DQSLPGXSPA ERTAIYDEXN RVIAAXHTVD YQAIGLGDYG DATA SEQUENCE KPGNYFQRQI ERWTKQYKLS ETESIPAXDS LXDWLPQHIP QEDADLTSIV DATA SEQUENCE HGDYRLDNLX FHPTEPRVLA VLDWELSTLG HPXGDFGYHC XSWHIAPGQF DATA SEQUENCE RGIAGLDHAA LGIPDEASYR KLYEQRTGRP ITGDWNFYLA FSXFRIAGIL DATA SEQUENCE QGIXKRVVDG TASSAQALDA GKRARPXAEX GWEYAKKAKQ 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.316 176.300 0.027 0.000 0.893 19 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 19 R CB 0.000 30.306 30.300 0.011 0.000 0.687 20 F N -1.225 118.679 119.950 -0.078 0.000 2.675 20 F HA 0.853 5.380 4.527 -0.000 0.000 0.324 20 F C -0.273 175.465 175.800 -0.104 0.000 1.106 20 F CA -1.970 55.966 58.000 -0.106 0.000 0.970 20 F CB 1.533 40.429 39.000 -0.173 0.000 1.385 20 F HN 0.142 nan 8.300 nan 0.000 0.489 21 D N 0.975 121.519 120.400 0.238 0.000 2.344 21 D HA 0.143 4.782 4.640 -0.001 0.000 0.253 21 D C 1.189 177.608 176.300 0.199 0.000 1.255 21 D CA 0.424 54.497 54.000 0.121 0.000 0.894 21 D CB 1.039 41.890 40.800 0.085 0.000 1.067 21 D HN 0.777 nan 8.370 nan 0.000 0.492 22 T N 0.519 115.101 114.554 0.046 0.000 3.085 22 T HA -0.037 4.312 4.350 -0.001 0.000 0.263 22 T C 1.225 175.973 174.700 0.079 0.000 1.127 22 T CA 0.662 62.809 62.100 0.078 0.000 1.103 22 T CB -0.050 68.784 68.868 -0.056 0.000 0.921 22 T HN 0.407 nan 8.240 nan 0.000 0.510 23 E N 1.123 121.359 120.200 0.061 0.000 2.112 23 E HA 0.155 4.504 4.350 -0.001 0.000 0.190 23 E C 2.597 179.244 176.600 0.078 0.000 0.979 23 E CA 0.754 57.194 56.400 0.067 0.000 0.814 23 E CB -0.232 29.497 29.700 0.049 0.000 0.762 23 E HN 0.672 nan 8.360 nan 0.000 0.460 24 A N 1.356 124.220 122.820 0.072 0.000 1.933 24 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 24 A C 2.154 179.789 177.584 0.085 0.000 1.175 24 A CA 0.940 53.021 52.037 0.072 0.000 0.628 24 A CB -0.400 18.628 19.000 0.047 0.000 0.814 24 A HN 0.198 nan 8.150 nan 0.000 0.444 25 L N -0.152 121.098 121.223 0.046 0.000 2.072 25 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 25 L C 2.291 179.192 176.870 0.053 0.000 1.079 25 L CA 2.492 57.334 54.840 0.003 0.000 0.752 25 L CB -0.505 41.488 42.059 -0.110 0.000 0.906 25 L HN 0.581 nan 8.230 nan 0.000 0.436 26 E N -0.619 119.622 120.200 0.068 0.000 2.160 26 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 26 E C 2.041 178.683 176.600 0.070 0.000 0.991 26 E CA 1.142 57.596 56.400 0.089 0.000 0.810 26 E CB -0.117 29.710 29.700 0.212 0.000 0.742 26 E HN 0.617 nan 8.360 nan 0.000 0.466 27 A N 0.761 123.647 122.820 0.109 0.000 1.873 27 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 27 A C 1.076 178.730 177.584 0.118 0.000 1.186 27 A CA 0.820 52.923 52.037 0.111 0.000 0.616 27 A CB -0.830 18.240 19.000 0.116 0.000 0.823 27 A HN 0.522 nan 8.150 nan 0.000 0.442 31 Q N 0.380 120.037 119.800 -0.238 0.000 2.212 31 Q HA 0.089 4.429 4.340 -0.001 0.000 0.199 31 Q C 1.172 176.778 176.000 -0.656 0.000 0.950 31 Q CA 1.213 56.766 55.803 -0.416 0.000 0.863 31 Q CB 0.232 28.664 28.738 -0.509 0.000 0.944 31 Q HN 0.509 nan 8.270 nan 0.000 0.465 32 H N -1.082 117.634 119.070 -0.591 0.000 2.705 32 H HA 0.269 4.824 4.556 -0.001 0.000 0.269 32 H C -0.190 174.933 175.328 -0.342 0.000 0.998 32 H CA 0.074 55.727 56.048 -0.659 0.000 1.193 32 H CB 1.524 30.360 29.762 -1.543 0.000 1.485 32 H HN -0.128 nan 8.280 nan 0.000 0.521 33 V N 2.590 122.415 119.914 -0.148 0.000 2.350 33 V HA 0.040 4.159 4.120 -0.001 0.000 0.285 33 V C 0.394 176.553 176.094 0.109 0.000 1.014 33 V CA -0.895 61.402 62.300 -0.004 0.000 0.831 33 V CB 2.187 33.884 31.823 -0.210 0.000 1.000 33 V HN 0.271 nan 8.190 nan 0.000 0.433 34 E N 3.793 124.134 120.200 0.234 0.000 2.652 34 E HA 0.134 4.483 4.350 -0.001 0.000 0.255 34 E C 1.327 178.085 176.600 0.263 0.000 0.952 34 E CA 1.121 57.661 56.400 0.234 0.000 0.947 34 E CB 0.364 30.229 29.700 0.275 0.000 0.912 34 E HN 1.094 nan 8.360 nan 0.000 0.489 35 G N 4.080 112.996 108.800 0.193 0.000 2.184 35 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.264 35 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.264 35 G C 0.075 175.088 174.900 0.187 0.000 0.975 35 G CA 0.229 45.435 45.100 0.177 0.000 0.642 35 G HN 0.620 nan 8.290 nan 0.000 0.536 36 F N 1.623 121.614 119.950 0.068 0.000 2.553 36 F HA 0.449 4.975 4.527 -0.001 0.000 0.356 36 F C 0.437 176.274 175.800 0.061 0.000 1.142 36 F CA 0.620 58.661 58.000 0.070 0.000 1.322 36 F CB 0.779 39.769 39.000 -0.016 0.000 1.126 36 F HN 0.895 nan 8.300 nan 0.000 0.599 37 A N 4.685 126.924 122.820 -0.967 0.000 2.512 37 A HA 0.536 4.855 4.320 -0.001 0.000 0.290 37 A C -0.213 176.922 177.584 -0.747 0.000 1.041 37 A CA -0.266 51.400 52.037 -0.618 0.000 0.911 37 A CB -0.134 18.724 19.000 -0.237 0.000 1.407 37 A HN 1.229 nan 8.150 nan 0.000 0.398 38 G N 1.905 110.368 108.800 -0.561 0.000 2.529 38 G HA2 0.540 4.500 3.960 -0.001 0.000 0.277 38 G HA3 0.540 4.500 3.960 -0.001 0.000 0.277 38 G C -2.137 172.679 174.900 -0.140 0.000 1.383 38 G CA -0.872 44.070 45.100 -0.264 0.000 1.050 38 G HN 0.556 nan 8.290 nan 0.000 0.526 39 P HA 0.347 nan 4.420 nan 0.000 0.273 39 P C -0.775 176.531 177.300 0.010 0.000 1.250 39 P CA -0.516 62.579 63.100 -0.008 0.000 0.793 39 P CB 0.726 32.424 31.700 -0.003 0.000 1.011 40 L N 0.874 122.144 121.223 0.078 0.000 2.346 40 L HA 0.586 4.925 4.340 -0.001 0.000 0.276 40 L C -0.743 176.165 176.870 0.064 0.000 1.006 40 L CA -0.147 54.767 54.840 0.124 0.000 0.817 40 L CB 1.451 43.657 42.059 0.245 0.000 1.272 40 L HN 0.469 nan 8.230 nan 0.000 0.421 41 S N 3.707 119.435 115.700 0.046 0.000 2.659 41 S HA 0.728 5.198 4.470 -0.001 0.000 0.312 41 S C -0.779 173.824 174.600 0.005 0.000 1.114 41 S CA -0.784 57.418 58.200 0.004 0.000 1.063 41 S CB 1.217 64.405 63.200 -0.019 0.000 0.996 41 S HN 0.388 nan 8.310 nan 0.000 0.478 42 V N 3.507 123.409 119.914 -0.020 0.000 2.439 42 V HA 0.503 4.623 4.120 -0.001 0.000 0.282 42 V C 0.099 176.180 176.094 -0.020 0.000 1.039 42 V CA -0.319 61.977 62.300 -0.006 0.000 0.913 42 V CB 1.046 32.833 31.823 -0.061 0.000 0.983 42 V HN 0.969 nan 8.190 nan 0.000 0.460 43 E N 2.798 122.996 120.200 -0.004 0.000 2.410 43 E HA 0.597 4.947 4.350 -0.001 0.000 0.269 43 E C -1.054 175.513 176.600 -0.056 0.000 0.937 43 E CA -0.863 55.499 56.400 -0.063 0.000 0.793 43 E CB 2.666 32.276 29.700 -0.150 0.000 1.314 43 E HN 0.676 nan 8.360 nan 0.000 0.447 44 Q N 0.592 120.310 119.800 -0.137 0.000 2.351 44 Q HA 0.466 4.805 4.340 -0.001 0.000 0.273 44 Q C -1.557 174.246 176.000 -0.327 0.000 1.077 44 Q CA -0.688 54.970 55.803 -0.243 0.000 0.843 44 Q CB 1.100 29.733 28.738 -0.174 0.000 1.367 44 Q HN 0.341 nan 8.270 nan 0.000 0.449 45 F N 0.796 120.687 119.950 -0.098 0.000 2.422 45 F HA 0.470 4.997 4.527 -0.000 0.000 0.333 45 F C 0.664 176.434 175.800 -0.050 0.000 1.095 45 F CA -0.424 57.556 58.000 -0.032 0.000 1.038 45 F CB 1.183 40.182 39.000 -0.003 0.000 1.156 45 F HN 0.492 nan 8.300 nan 0.000 0.483 46 K N 1.563 122.079 120.400 0.193 0.000 2.322 46 K HA 0.726 5.046 4.320 -0.001 0.000 0.283 46 K C 0.225 176.876 176.600 0.085 0.000 1.042 46 K CA 0.131 56.475 56.287 0.096 0.000 0.958 46 K CB 0.295 32.841 32.500 0.077 0.000 0.984 46 K HN 1.247 nan 8.250 nan 0.000 0.473 50 S N -0.408 115.332 115.700 0.066 0.000 3.844 50 S HA -0.228 4.242 4.470 -0.001 0.000 0.256 50 S C 0.421 175.063 174.600 0.071 0.000 1.740 50 S CA 1.976 60.218 58.200 0.071 0.000 3.913 50 S CB -0.742 62.509 63.200 0.084 0.000 0.658 50 S HN 0.610 nan 8.310 nan 0.000 0.463 51 N N 3.150 121.901 118.700 0.085 0.000 2.399 51 N HA 0.519 5.258 4.740 -0.001 0.000 0.295 51 N C -3.041 172.514 175.510 0.075 0.000 1.048 51 N CA -1.495 51.610 53.050 0.092 0.000 0.886 51 N CB 0.976 39.535 38.487 0.121 0.000 1.185 51 N HN 0.204 nan 8.380 nan 0.000 0.487 52 P HA -0.029 nan 4.420 nan 0.000 0.266 52 P C -0.569 176.683 177.300 -0.080 0.000 1.180 52 P CA 0.598 63.663 63.100 -0.057 0.000 0.765 52 P CB 0.405 32.119 31.700 0.024 0.000 0.806 53 T N 3.007 117.406 114.554 -0.259 0.000 2.881 53 T HA 0.620 4.969 4.350 -0.001 0.000 0.290 53 T C -0.709 173.909 174.700 -0.136 0.000 1.000 53 T CA -0.155 61.941 62.100 -0.007 0.000 0.978 53 T CB 0.439 69.407 68.868 0.166 0.000 0.997 53 T HN 0.046 nan 8.240 nan 0.000 0.443 54 F N 1.281 121.392 119.950 0.268 0.000 2.579 54 F HA 0.625 5.152 4.527 -0.001 0.000 0.324 54 F C 0.386 176.233 175.800 0.077 0.000 1.058 54 F CA -1.256 56.792 58.000 0.079 0.000 0.944 54 F CB 1.752 40.794 39.000 0.069 0.000 1.245 54 F HN 0.240 nan 8.300 nan 0.000 0.477 55 K N 2.917 123.294 120.400 -0.038 0.000 2.316 55 K HA 0.539 4.859 4.320 -0.001 0.000 0.267 55 K C -1.576 175.066 176.600 0.070 0.000 1.025 55 K CA -0.325 55.956 56.287 -0.009 0.000 0.896 55 K CB 0.553 32.834 32.500 -0.366 0.000 1.124 55 K HN 0.650 nan 8.250 nan 0.000 0.451 56 L N 5.169 126.500 121.223 0.180 0.000 2.257 56 L HA 0.382 4.722 4.340 -0.001 0.000 0.290 56 L C -0.541 176.416 176.870 0.145 0.000 1.044 56 L CA -1.125 53.829 54.840 0.190 0.000 0.810 56 L CB 1.355 43.588 42.059 0.290 0.000 1.193 56 L HN 0.292 nan 8.230 nan 0.000 0.425 57 V N 2.137 122.091 119.914 0.065 0.000 2.417 57 V HA 0.610 4.730 4.120 -0.001 0.000 0.291 57 V C 0.338 176.441 176.094 0.015 0.000 1.024 57 V CA -0.409 61.883 62.300 -0.013 0.000 0.861 57 V CB 1.679 33.461 31.823 -0.069 0.000 0.985 57 V HN 0.906 nan 8.190 nan 0.000 0.436 58 T N 1.980 116.515 114.554 -0.031 0.000 2.901 58 T HA 0.561 4.911 4.350 -0.001 0.000 0.293 58 T C -2.299 172.340 174.700 -0.102 0.000 1.084 58 T CA -1.925 60.136 62.100 -0.064 0.000 1.008 58 T CB 2.414 71.216 68.868 -0.110 0.000 1.170 58 T HN 0.319 nan 8.240 nan 0.000 0.509 59 P HA 0.092 nan 4.420 nan 0.000 0.217 59 P C 1.773 179.017 177.300 -0.094 0.000 1.150 59 P CA 1.236 64.283 63.100 -0.087 0.000 0.832 59 P CB -0.367 31.288 31.700 -0.076 0.000 0.787 60 G N -0.977 107.757 108.800 -0.111 0.000 2.408 60 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.217 60 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.217 60 G C 0.557 175.386 174.900 -0.117 0.000 1.150 60 G CA 0.748 45.790 45.100 -0.096 0.000 0.776 60 G HN 0.507 nan 8.290 nan 0.000 0.542 61 Q N -2.740 116.945 119.800 -0.191 0.000 2.973 61 Q HA 0.428 4.767 4.340 -0.001 0.000 0.313 61 Q C -1.906 173.828 176.000 -0.443 0.000 0.860 61 Q CA -0.885 54.745 55.803 -0.289 0.000 0.780 61 Q CB 0.359 28.910 28.738 -0.311 0.000 1.485 61 Q HN -0.044 nan 8.270 nan 0.000 0.453 62 T N 1.077 115.359 114.554 -0.454 0.000 2.829 62 T HA 0.690 5.039 4.350 -0.001 0.000 0.280 62 T C -1.375 173.120 174.700 -0.341 0.000 0.999 62 T CA -0.327 61.544 62.100 -0.383 0.000 0.983 62 T CB 0.470 69.093 68.868 -0.409 0.000 0.968 62 T HN 0.394 nan 8.240 nan 0.000 0.446 63 Y N 0.165 120.555 120.300 0.150 0.000 2.686 63 Y HA 0.794 5.344 4.550 -0.001 0.000 0.330 63 Y C 0.127 176.236 175.900 0.348 0.000 1.082 63 Y CA -1.074 57.179 58.100 0.254 0.000 1.158 63 Y CB 1.050 39.610 38.460 0.166 0.000 1.333 63 Y HN 0.342 nan 8.280 nan 0.000 0.519 67 A N 2.704 125.655 122.820 0.219 0.000 2.951 67 A HA 0.857 5.177 4.320 -0.001 0.000 0.239 67 A C -0.316 177.377 177.584 0.182 0.000 1.623 67 A CA -0.242 51.919 52.037 0.207 0.000 0.868 67 A CB 0.836 19.951 19.000 0.192 0.000 1.712 67 A HN 0.614 nan 8.150 nan 0.000 0.558 68 K N -2.051 118.437 120.400 0.147 0.000 2.548 68 K HA 0.464 4.784 4.320 -0.001 0.000 0.282 68 K C -2.706 173.953 176.600 0.099 0.000 1.006 68 K CA -1.394 54.963 56.287 0.117 0.000 0.892 68 K CB 1.246 33.804 32.500 0.098 0.000 1.499 68 K HN 0.206 nan 8.250 nan 0.000 0.433 69 P HA -0.180 nan 4.420 nan 0.000 0.214 69 P C 0.369 177.702 177.300 0.055 0.000 1.169 69 P CA 1.739 64.881 63.100 0.071 0.000 0.908 69 P CB -0.052 31.683 31.700 0.057 0.000 0.791 82 I N 0.736 121.377 120.570 0.119 0.000 2.248 82 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 82 I C 2.539 178.715 176.117 0.099 0.000 1.107 82 I CA 2.124 63.533 61.300 0.181 0.000 1.373 82 I CB 0.186 38.324 38.000 0.229 0.000 1.055 82 I HN 0.711 nan 8.210 nan 0.000 0.418 83 E N 0.929 121.159 120.200 0.050 0.000 2.268 83 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 83 E C 1.946 178.577 176.600 0.052 0.000 0.995 83 E CA 0.851 57.255 56.400 0.005 0.000 0.836 83 E CB -0.400 29.297 29.700 -0.005 0.000 0.763 83 E HN 0.591 nan 8.360 nan 0.000 0.491 84 R N 0.900 121.460 120.500 0.100 0.000 2.093 84 R HA 0.015 4.355 4.340 -0.001 0.000 0.224 84 R C 2.283 178.660 176.300 0.127 0.000 1.101 84 R CA 1.055 57.276 56.100 0.201 0.000 0.979 84 R CB -0.133 30.322 30.300 0.260 0.000 0.877 84 R HN 0.260 nan 8.270 nan 0.000 0.441 85 E N 0.487 120.737 120.200 0.084 0.000 2.033 85 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 85 E C 1.772 178.259 176.600 -0.188 0.000 1.011 85 E CA 1.670 58.088 56.400 0.029 0.000 0.815 85 E CB -0.340 29.423 29.700 0.105 0.000 0.755 85 E HN 0.309 nan 8.360 nan 0.000 0.451 86 Y N 1.724 121.739 120.300 -0.475 0.000 2.114 86 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 86 Y C 2.543 178.239 175.900 -0.339 0.000 1.165 86 Y CA 2.029 59.790 58.100 -0.565 0.000 1.148 86 Y CB -0.035 38.024 38.460 -0.668 0.000 0.972 86 Y HN -0.144 nan 8.280 nan 0.000 0.504 87 R N 0.064 120.486 120.500 -0.130 0.000 2.073 87 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 87 R C 1.206 177.254 176.300 -0.420 0.000 1.134 87 R CA 1.148 57.126 56.100 -0.203 0.000 0.952 87 R CB -0.752 29.489 30.300 -0.098 0.000 0.850 87 R HN 0.273 nan 8.270 nan 0.000 0.433 91 A N 0.955 123.571 122.820 -0.340 0.000 1.972 91 A HA 0.064 4.383 4.320 -0.001 0.000 0.219 91 A C 2.111 179.557 177.584 -0.230 0.000 1.169 91 A CA 1.092 52.974 52.037 -0.259 0.000 0.635 91 A CB -0.671 18.169 19.000 -0.267 0.000 0.810 91 A HN 0.366 nan 8.150 nan 0.000 0.446 92 L N -0.462 120.591 121.223 -0.284 0.000 2.395 92 L HA 0.054 4.393 4.340 -0.001 0.000 0.218 92 L C 1.578 178.347 176.870 -0.168 0.000 1.130 92 L CA -0.009 54.695 54.840 -0.226 0.000 0.826 92 L CB -0.551 41.328 42.059 -0.300 0.000 0.941 92 L HN 0.400 nan 8.230 nan 0.000 0.451 93 A N 0.053 122.766 122.820 -0.179 0.000 2.565 93 A HA 0.330 4.650 4.320 -0.001 0.000 0.237 93 A C 1.459 178.982 177.584 -0.101 0.000 1.053 93 A CA 0.758 52.715 52.037 -0.133 0.000 0.755 93 A CB -0.238 18.675 19.000 -0.145 0.000 0.980 93 A HN 0.571 nan 8.150 nan 0.000 0.506 94 G N 1.308 110.063 108.800 -0.074 0.000 2.225 94 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.254 94 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.254 94 G C 0.691 175.559 174.900 -0.053 0.000 0.988 94 G CA 1.258 46.323 45.100 -0.059 0.000 0.625 94 G HN 2.086 nan 8.290 nan 0.000 0.527 95 T N -2.499 112.020 114.554 -0.058 0.000 2.867 95 T HA 0.592 4.942 4.350 -0.001 0.000 0.286 95 T C 0.656 175.336 174.700 -0.034 0.000 1.022 95 T CA 0.469 62.541 62.100 -0.047 0.000 0.933 95 T CB 1.228 70.066 68.868 -0.050 0.000 1.280 95 T HN -0.152 nan 8.240 nan 0.000 0.566 96 D N -0.240 120.143 120.400 -0.028 0.000 2.340 96 D HA 0.160 4.800 4.640 -0.001 0.000 0.220 96 D C 0.134 176.429 176.300 -0.008 0.000 1.039 96 D CA 0.137 54.125 54.000 -0.021 0.000 0.866 96 D CB -0.175 40.609 40.800 -0.026 0.000 0.913 96 D HN 0.311 nan 8.370 nan 0.000 0.523 97 V N 4.034 123.950 119.914 0.002 0.000 2.372 97 V HA 0.168 4.288 4.120 -0.001 0.000 0.261 97 V C -2.047 174.071 176.094 0.040 0.000 1.055 97 V CA -1.425 60.902 62.300 0.044 0.000 0.930 97 V CB 0.591 32.471 31.823 0.095 0.000 1.031 97 V HN -0.029 nan 8.190 nan 0.000 0.479 98 P HA 0.339 nan 4.420 nan 0.000 0.271 98 P C -0.706 176.629 177.300 0.059 0.000 1.220 98 P CA 0.115 63.228 63.100 0.022 0.000 0.768 98 P CB 1.338 33.037 31.700 -0.001 0.000 0.848 99 V N -0.822 119.110 119.914 0.030 0.000 3.147 99 V HA 0.833 4.953 4.120 -0.001 0.000 0.306 99 V C -0.308 175.793 176.094 0.012 0.000 1.209 99 V CA -1.657 60.667 62.300 0.040 0.000 1.023 99 V CB 1.306 33.095 31.823 -0.056 0.000 1.059 99 V HN 0.632 nan 8.190 nan 0.000 0.435 100 A N 1.908 124.752 122.820 0.039 0.000 2.445 100 A HA 0.496 4.816 4.320 -0.001 0.000 0.242 100 A C 0.324 177.912 177.584 0.007 0.000 1.075 100 A CA 0.126 52.195 52.037 0.053 0.000 0.777 100 A CB 0.252 19.319 19.000 0.111 0.000 1.013 100 A HN 1.106 nan 8.150 nan 0.000 0.493 104 A N 0.494 123.662 122.820 0.580 0.000 2.583 104 A HA 0.627 4.946 4.320 -0.001 0.000 0.298 104 A C -2.499 175.197 177.584 0.186 0.000 1.055 104 A CA -0.454 51.829 52.037 0.410 0.000 0.714 104 A CB 1.147 20.372 19.000 0.376 0.000 1.277 104 A HN 0.214 nan 8.150 nan 0.000 0.406 105 L N 1.636 122.699 121.223 -0.267 0.000 2.322 105 L HA 0.820 5.160 4.340 -0.001 0.000 0.281 105 L C -0.653 175.990 176.870 -0.377 0.000 1.014 105 L CA -0.364 54.111 54.840 -0.608 0.000 0.815 105 L CB 1.458 42.808 42.059 -1.182 0.000 1.247 105 L HN 1.027 nan 8.230 nan 0.000 0.421 106 C N 4.822 123.715 119.300 -0.679 0.000 2.335 106 C HA 0.483 4.943 4.460 -0.001 0.000 0.318 106 C C 0.956 175.550 174.990 -0.660 0.000 1.150 106 C CA -0.349 58.148 59.018 -0.868 0.000 1.466 106 C CB -0.008 26.468 27.740 -2.107 0.000 2.024 106 C HN 1.047 nan 8.230 nan 0.000 0.429 107 E N 1.381 121.360 120.200 -0.369 0.000 2.447 107 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 107 E C -0.114 176.367 176.600 -0.199 0.000 1.028 107 E CA 0.143 56.398 56.400 -0.241 0.000 0.876 107 E CB 0.240 29.849 29.700 -0.152 0.000 0.885 107 E HN 0.727 nan 8.360 nan 0.000 0.500 108 D N 1.648 121.913 120.400 -0.224 0.000 2.383 108 D HA -0.023 4.616 4.640 -0.001 0.000 0.245 108 D C 0.336 176.532 176.300 -0.174 0.000 1.263 108 D CA 0.233 54.141 54.000 -0.153 0.000 0.936 108 D CB 0.454 41.192 40.800 -0.103 0.000 1.053 108 D HN -0.001 nan 8.370 nan 0.000 0.507 109 E N 1.579 121.707 120.200 -0.120 0.000 2.515 109 E HA -0.139 4.211 4.350 -0.001 0.000 0.201 109 E C 1.477 178.031 176.600 -0.077 0.000 1.071 109 E CA 0.094 56.437 56.400 -0.096 0.000 0.880 109 E CB 0.220 29.883 29.700 -0.062 0.000 0.828 109 E HN 0.396 nan 8.360 nan 0.000 0.540 110 S N 0.240 115.898 115.700 -0.070 0.000 2.368 110 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 110 S C 2.083 176.652 174.600 -0.051 0.000 1.029 110 S CA 0.899 59.073 58.200 -0.043 0.000 0.988 110 S CB -0.020 63.167 63.200 -0.020 0.000 0.838 110 S HN 0.131 nan 8.310 nan 0.000 0.462 111 V N 1.004 120.865 119.914 -0.088 0.000 2.392 111 V HA -0.029 4.091 4.120 -0.001 0.000 0.249 111 V C 2.104 178.127 176.094 -0.120 0.000 1.059 111 V CA 2.133 64.372 62.300 -0.102 0.000 1.051 111 V CB -0.411 31.252 31.823 -0.266 0.000 0.658 111 V HN 0.697 nan 8.190 nan 0.000 0.455 112 I N -1.986 118.495 120.570 -0.149 0.000 4.765 112 I HA 0.386 4.556 4.170 -0.001 0.000 0.349 112 I C 1.214 177.227 176.117 -0.173 0.000 1.278 112 I CA 0.895 62.049 61.300 -0.243 0.000 1.331 112 I CB 1.140 38.822 38.000 -0.531 0.000 1.570 112 I HN 0.427 nan 8.210 nan 0.000 0.538 113 G N 2.589 111.329 108.800 -0.100 0.000 2.175 113 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 113 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 113 G C 0.171 175.040 174.900 -0.050 0.000 0.982 113 G CA 0.253 45.318 45.100 -0.057 0.000 0.641 113 G HN 0.562 nan 8.290 nan 0.000 0.527 114 R N -1.492 118.971 120.500 -0.063 0.000 2.687 114 R HA 0.743 5.082 4.340 -0.001 0.000 0.265 114 R C -0.184 176.117 176.300 0.002 0.000 1.048 114 R CA -0.497 55.587 56.100 -0.027 0.000 0.884 114 R CB 0.455 30.746 30.300 -0.015 0.000 1.258 114 R HN 1.228 nan 8.270 nan 0.000 0.469 115 A N 1.778 124.590 122.820 -0.015 0.000 2.371 115 A HA 0.698 5.018 4.320 -0.001 0.000 0.257 115 A C -0.442 177.167 177.584 0.041 0.000 1.089 115 A CA -0.136 51.851 52.037 -0.082 0.000 0.794 115 A CB -0.100 18.852 19.000 -0.080 0.000 1.029 115 A HN 0.673 nan 8.150 nan 0.000 0.488 116 F N -0.830 119.022 119.950 -0.164 0.000 2.877 116 F HA 0.742 5.269 4.527 -0.000 0.000 0.319 116 F C -1.141 174.644 175.800 -0.025 0.000 1.174 116 F CA -1.491 56.440 58.000 -0.115 0.000 0.903 116 F CB 0.918 39.765 39.000 -0.255 0.000 1.357 116 F HN 0.805 nan 8.300 nan 0.000 0.472 117 Y N 0.021 120.440 120.300 0.200 0.000 2.625 117 Y HA 0.886 5.436 4.550 -0.001 0.000 0.338 117 Y C -1.969 174.153 175.900 0.371 0.000 1.123 117 Y CA -1.652 56.532 58.100 0.140 0.000 1.046 117 Y CB 1.077 39.569 38.460 0.053 0.000 1.299 117 Y HN 0.663 nan 8.280 nan 0.000 0.464 121 F N 4.496 124.580 119.950 0.224 0.000 2.334 121 F HA 0.456 4.982 4.527 -0.001 0.000 0.367 121 F C -1.125 174.749 175.800 0.124 0.000 1.115 121 F CA -0.318 57.787 58.000 0.173 0.000 1.116 121 F CB 0.743 39.832 39.000 0.149 0.000 1.230 121 F HN 0.177 nan 8.300 nan 0.000 0.484 122 V N 4.869 124.649 119.914 -0.223 0.000 2.567 122 V HA 0.478 4.597 4.120 -0.001 0.000 0.289 122 V C -0.281 175.582 176.094 -0.386 0.000 1.049 122 V CA -0.614 61.587 62.300 -0.165 0.000 0.969 122 V CB 1.496 33.267 31.823 -0.086 0.000 0.995 122 V HN 0.816 nan 8.190 nan 0.000 0.471 123 S N 2.238 117.840 115.700 -0.164 0.000 2.502 123 S HA 0.972 5.442 4.470 -0.001 0.000 0.304 123 S C -0.035 174.522 174.600 -0.071 0.000 1.097 123 S CA -0.075 58.053 58.200 -0.120 0.000 1.045 123 S CB 1.879 65.131 63.200 0.087 0.000 1.019 123 S HN 1.405 nan 8.310 nan 0.000 0.481 124 G N 2.004 110.768 108.800 -0.060 0.000 2.364 124 G HA2 0.512 4.471 3.960 -0.001 0.000 0.286 124 G HA3 0.512 4.471 3.960 -0.001 0.000 0.286 124 G C -1.983 172.923 174.900 0.009 0.000 1.241 124 G CA -1.079 44.005 45.100 -0.028 0.000 0.887 124 G HN 0.697 nan 8.290 nan 0.000 0.484 125 R N -0.708 119.826 120.500 0.056 0.000 2.393 125 R HA 0.634 4.973 4.340 -0.001 0.000 0.310 125 R C -0.915 175.422 176.300 0.060 0.000 0.968 125 R CA -0.585 55.555 56.100 0.066 0.000 0.867 125 R CB 2.408 32.753 30.300 0.075 0.000 1.124 125 R HN 0.257 nan 8.270 nan 0.000 0.450 126 V N 5.407 125.319 119.914 -0.003 0.000 2.311 126 V HA 0.269 4.388 4.120 -0.001 0.000 0.275 126 V C -0.167 175.782 176.094 -0.242 0.000 1.022 126 V CA -0.638 61.569 62.300 -0.154 0.000 0.830 126 V CB 0.836 32.532 31.823 -0.211 0.000 1.012 126 V HN 0.573 nan 8.190 nan 0.000 0.452 127 L N 3.979 125.060 121.223 -0.238 0.000 2.326 127 L HA 0.308 4.648 4.340 -0.001 0.000 0.278 127 L C 0.409 177.067 176.870 -0.353 0.000 1.092 127 L CA 0.082 54.807 54.840 -0.192 0.000 0.810 127 L CB 1.200 43.154 42.059 -0.174 0.000 1.153 127 L HN 0.661 nan 8.230 nan 0.000 0.439 128 W N -0.564 120.716 121.300 -0.034 0.000 2.728 128 W HA 0.079 4.739 4.660 -0.001 0.000 0.270 128 W C 0.792 177.285 176.519 -0.044 0.000 1.150 128 W CA -0.100 57.226 57.345 -0.032 0.000 1.518 128 W CB 0.243 29.690 29.460 -0.021 0.000 1.069 128 W HN 0.368 nan 8.180 nan 0.000 0.590 129 D N 0.902 121.408 120.400 0.177 0.000 2.339 129 D HA 0.012 4.652 4.640 -0.001 0.000 0.256 129 D C 0.862 177.163 176.300 0.001 0.000 1.214 129 D CA 0.320 54.365 54.000 0.076 0.000 0.877 129 D CB 1.444 42.278 40.800 0.057 0.000 1.111 129 D HN 0.030 nan 8.370 nan 0.000 0.478 130 Q N 1.260 121.041 119.800 -0.031 0.000 2.364 130 Q HA -0.107 4.233 4.340 -0.001 0.000 0.209 130 Q C 1.810 177.794 176.000 -0.027 0.000 0.977 130 Q CA 1.053 56.808 55.803 -0.081 0.000 0.885 130 Q CB 0.132 28.785 28.738 -0.142 0.000 0.941 130 Q HN 0.534 nan 8.270 nan 0.000 0.464 131 S N -0.438 115.244 115.700 -0.030 0.000 2.527 131 S HA 0.050 4.519 4.470 -0.001 0.000 0.222 131 S C 0.585 175.183 174.600 -0.004 0.000 0.985 131 S CA -0.165 58.019 58.200 -0.026 0.000 0.921 131 S CB -0.181 63.000 63.200 -0.031 0.000 0.772 131 S HN 0.413 nan 8.310 nan 0.000 0.529 132 L N 1.045 122.265 121.223 -0.005 0.000 3.664 132 L HA -0.080 4.259 4.340 -0.001 0.000 0.560 132 L C -2.322 174.541 176.870 -0.013 0.000 1.285 132 L CA -0.505 54.325 54.840 -0.016 0.000 0.864 132 L CB -1.823 40.233 42.059 -0.006 0.000 1.512 132 L HN 0.300 nan 8.230 nan 0.000 0.853 133 P HA 0.332 nan 4.420 nan 0.000 0.270 133 P C 0.867 178.163 177.300 -0.007 0.000 1.223 133 P CA 1.296 64.392 63.100 -0.006 0.000 0.785 133 P CB 1.004 32.703 31.700 -0.001 0.000 0.923 137 P HA 0.004 nan 4.420 nan 0.000 0.215 137 P C 1.740 179.049 177.300 0.015 0.000 1.153 137 P CA 2.349 65.452 63.100 0.005 0.000 0.853 137 P CB -0.285 31.418 31.700 0.005 0.000 0.788 138 A N -0.074 122.757 122.820 0.018 0.000 1.940 138 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 138 A C 2.131 179.735 177.584 0.033 0.000 1.176 138 A CA 1.875 53.928 52.037 0.027 0.000 0.631 138 A CB -1.227 17.787 19.000 0.023 0.000 0.814 138 A HN 0.217 nan 8.150 nan 0.000 0.446 139 E N -0.644 119.569 120.200 0.022 0.000 2.072 139 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 139 E C 2.351 178.967 176.600 0.027 0.000 0.985 139 E CA 1.009 57.419 56.400 0.015 0.000 0.801 139 E CB -0.160 29.538 29.700 -0.003 0.000 0.750 139 E HN 0.535 nan 8.360 nan 0.000 0.452 140 R N 0.217 120.739 120.500 0.036 0.000 2.081 140 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 140 R C 2.433 178.824 176.300 0.152 0.000 1.131 140 R CA 1.561 57.711 56.100 0.084 0.000 0.960 140 R CB -0.452 29.869 30.300 0.035 0.000 0.856 140 R HN 0.136 nan 8.270 nan 0.000 0.436 141 T N 1.048 115.659 114.554 0.095 0.000 2.684 141 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 141 T C 1.949 176.754 174.700 0.176 0.000 1.036 141 T CA 1.632 63.806 62.100 0.122 0.000 1.148 141 T CB -0.264 68.652 68.868 0.080 0.000 0.863 141 T HN 0.406 nan 8.240 nan 0.000 0.436 142 A N 1.491 124.388 122.820 0.128 0.000 1.877 142 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 142 A C 2.240 179.917 177.584 0.155 0.000 1.186 142 A CA 1.133 53.246 52.037 0.127 0.000 0.620 142 A CB -0.661 18.387 19.000 0.081 0.000 0.822 142 A HN 0.385 nan 8.150 nan 0.000 0.443 143 I N -1.428 119.200 120.570 0.096 0.000 2.127 143 I HA -0.250 3.920 4.170 -0.001 0.000 0.241 143 I C 2.415 178.618 176.117 0.143 0.000 1.075 143 I CA 1.548 62.852 61.300 0.007 0.000 1.334 143 I CB -1.719 36.148 38.000 -0.221 0.000 1.040 143 I HN 0.409 nan 8.210 nan 0.000 0.405 144 Y N 1.056 121.437 120.300 0.135 0.000 2.224 144 Y HA -0.255 4.295 4.550 -0.001 0.000 0.289 144 Y C 2.591 178.729 175.900 0.398 0.000 1.146 144 Y CA 1.956 60.212 58.100 0.259 0.000 1.182 144 Y CB -0.415 38.149 38.460 0.174 0.000 0.983 144 Y HN 0.274 nan 8.280 nan 0.000 0.524 145 D N 0.625 121.276 120.400 0.418 0.000 2.097 145 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 145 D C 1.000 177.461 176.300 0.268 0.000 0.984 145 D CA 0.717 54.910 54.000 0.323 0.000 0.826 145 D CB -0.149 40.785 40.800 0.223 0.000 0.973 145 D HN 0.313 nan 8.370 nan 0.000 0.460 149 R N 1.638 122.200 120.500 0.104 0.000 2.117 149 R HA -0.045 4.294 4.340 -0.001 0.000 0.243 149 R C 1.682 177.977 176.300 -0.008 0.000 1.143 149 R CA 2.058 58.176 56.100 0.030 0.000 0.968 149 R CB -0.025 30.303 30.300 0.046 0.000 0.863 149 R HN 0.152 nan 8.270 nan 0.000 0.444 150 V N 0.674 120.603 119.914 0.025 0.000 2.379 150 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 150 V C 2.185 178.174 176.094 -0.175 0.000 1.044 150 V CA 1.357 63.645 62.300 -0.020 0.000 1.036 150 V CB -0.339 31.520 31.823 0.061 0.000 0.664 150 V HN 0.295 nan 8.190 nan 0.000 0.453 151 I N 0.720 121.121 120.570 -0.282 0.000 2.202 151 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 151 I C 2.449 178.338 176.117 -0.381 0.000 1.091 151 I CA 1.691 62.647 61.300 -0.574 0.000 1.368 151 I CB -0.607 37.084 38.000 -0.515 0.000 1.058 151 I HN 0.177 nan 8.210 nan 0.000 0.410 152 A N 0.924 123.623 122.820 -0.202 0.000 1.883 152 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 152 A C 1.868 179.297 177.584 -0.258 0.000 1.186 152 A CA 1.380 53.193 52.037 -0.374 0.000 0.624 152 A CB -1.478 17.300 19.000 -0.369 0.000 0.822 152 A HN 0.516 nan 8.150 nan 0.000 0.444 156 T N -0.874 113.692 114.554 0.019 0.000 3.069 156 T HA 0.255 4.605 4.350 -0.001 0.000 0.252 156 T C 0.688 175.391 174.700 0.006 0.000 1.053 156 T CA -0.114 61.974 62.100 -0.020 0.000 0.964 156 T CB 0.144 68.962 68.868 -0.083 0.000 1.005 156 T HN -0.081 nan 8.240 nan 0.000 0.532 157 V N 2.802 122.741 119.914 0.042 0.000 2.843 157 V HA 0.156 4.276 4.120 -0.001 0.000 0.305 157 V C 0.596 176.732 176.094 0.071 0.000 1.065 157 V CA -0.214 62.112 62.300 0.044 0.000 1.116 157 V CB 0.943 32.802 31.823 0.060 0.000 0.968 157 V HN 0.436 nan 8.190 nan 0.000 0.487 158 D N 3.369 123.770 120.400 0.001 0.000 2.563 158 D HA 0.091 4.731 4.640 -0.001 0.000 0.222 158 D C 1.006 177.241 176.300 -0.107 0.000 1.145 158 D CA -0.451 53.498 54.000 -0.085 0.000 1.001 158 D CB 0.096 40.831 40.800 -0.107 0.000 1.049 158 D HN 0.590 nan 8.370 nan 0.000 0.515 159 Y N 1.256 121.538 120.300 -0.029 0.000 2.283 159 Y HA -0.251 4.298 4.550 -0.001 0.000 0.285 159 Y C 1.731 177.611 175.900 -0.034 0.000 1.176 159 Y CA 1.237 59.319 58.100 -0.030 0.000 1.229 159 Y CB -0.634 37.828 38.460 0.002 0.000 0.975 159 Y HN 0.251 nan 8.280 nan 0.000 0.537 160 Q N 0.660 120.179 119.800 -0.468 0.000 2.123 160 Q HA 0.016 4.355 4.340 -0.001 0.000 0.199 160 Q C 2.597 178.506 176.000 -0.152 0.000 0.966 160 Q CA 0.991 56.629 55.803 -0.276 0.000 0.845 160 Q CB -0.265 28.256 28.738 -0.360 0.000 0.907 160 Q HN 0.663 nan 8.270 nan 0.000 0.439 161 A N 1.422 124.148 122.820 -0.156 0.000 2.067 161 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 161 A C 1.891 179.427 177.584 -0.080 0.000 1.158 161 A CA 0.882 52.857 52.037 -0.104 0.000 0.661 161 A CB -0.614 18.327 19.000 -0.098 0.000 0.801 161 A HN 0.548 nan 8.150 nan 0.000 0.452 162 I N -5.220 115.304 120.570 -0.076 0.000 3.904 162 I HA 0.494 4.663 4.170 -0.001 0.000 0.333 162 I C 1.003 177.076 176.117 -0.073 0.000 1.361 162 I CA 0.506 61.760 61.300 -0.075 0.000 1.116 162 I CB -0.123 37.827 38.000 -0.082 0.000 1.028 162 I HN 0.290 nan 8.210 nan 0.000 0.398 163 G N 2.297 111.064 108.800 -0.054 0.000 2.137 163 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.237 163 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.237 163 G C 0.350 175.241 174.900 -0.015 0.000 1.002 163 G CA 0.356 45.434 45.100 -0.037 0.000 0.702 163 G HN 0.468 nan 8.290 nan 0.000 0.515 164 L N 0.521 121.755 121.223 0.019 0.000 2.700 164 L HA 0.286 4.625 4.340 -0.001 0.000 0.234 164 L C 2.611 179.624 176.870 0.238 0.000 1.156 164 L CA 0.444 55.330 54.840 0.078 0.000 0.946 164 L CB -0.094 41.967 42.059 0.004 0.000 1.216 164 L HN 0.274 nan 8.230 nan 0.000 0.493 165 G N 1.292 110.204 108.800 0.186 0.000 2.550 165 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.222 165 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.222 165 G C 0.854 175.875 174.900 0.201 0.000 1.113 165 G CA 1.373 46.597 45.100 0.208 0.000 0.748 165 G HN 0.607 nan 8.290 nan 0.000 0.585 166 D N -1.695 118.800 120.400 0.160 0.000 2.593 166 D HA 0.088 4.727 4.640 -0.001 0.000 0.241 166 D C 1.085 177.482 176.300 0.162 0.000 1.257 166 D CA -0.869 53.208 54.000 0.128 0.000 0.828 166 D CB -0.553 40.298 40.800 0.085 0.000 1.049 166 D HN 0.265 nan 8.370 nan 0.000 0.490 167 Y N 1.955 122.279 120.300 0.041 0.000 2.439 167 Y HA 0.239 4.789 4.550 -0.001 0.000 0.292 167 Y C 0.865 176.770 175.900 0.008 0.000 1.130 167 Y CA 0.772 58.883 58.100 0.018 0.000 1.254 167 Y CB 0.236 38.703 38.460 0.012 0.000 1.000 167 Y HN 0.173 nan 8.280 nan 0.000 0.554 168 G N -1.514 107.265 108.800 -0.035 0.000 2.600 168 G HA2 0.374 4.334 3.960 -0.001 0.000 0.293 168 G HA3 0.374 4.334 3.960 -0.001 0.000 0.293 168 G C -1.671 173.213 174.900 -0.027 0.000 1.408 168 G CA -1.018 44.020 45.100 -0.104 0.000 0.782 168 G HN -0.195 nan 8.290 nan 0.000 0.482 169 K N 2.221 122.609 120.400 -0.021 0.000 2.263 169 K HA 0.554 4.873 4.320 -0.001 0.000 0.282 169 K C -1.950 174.660 176.600 0.016 0.000 1.089 169 K CA -1.052 55.239 56.287 0.007 0.000 0.907 169 K CB 1.191 33.696 32.500 0.008 0.000 1.148 169 K HN 0.605 nan 8.250 nan 0.000 0.470 170 P HA 0.489 nan 4.420 nan 0.000 0.276 170 P C 0.361 177.683 177.300 0.038 0.000 1.261 170 P CA 0.065 63.172 63.100 0.012 0.000 0.800 170 P CB 0.638 32.355 31.700 0.029 0.000 1.066 171 G N 0.904 109.729 108.800 0.042 0.000 2.750 171 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 171 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 171 G C 0.110 175.057 174.900 0.078 0.000 1.395 171 G CA 0.087 45.224 45.100 0.062 0.000 0.918 171 G HN 0.876 nan 8.290 nan 0.000 0.594 172 N N -1.169 117.586 118.700 0.092 0.000 2.747 172 N HA -0.238 4.501 4.740 -0.001 0.000 0.249 172 N C 0.750 176.306 175.510 0.078 0.000 1.107 172 N CA 2.049 55.148 53.050 0.082 0.000 0.707 172 N CB -1.395 37.122 38.487 0.050 0.000 1.054 172 N HN 1.278 nan 8.380 nan 0.000 0.555 173 Y N -0.107 120.154 120.300 -0.066 0.000 2.114 173 Y HA -0.072 4.477 4.550 -0.001 0.000 0.284 173 Y C 1.606 177.393 175.900 -0.189 0.000 1.143 173 Y CA 2.115 60.106 58.100 -0.181 0.000 1.135 173 Y CB -0.430 37.819 38.460 -0.352 0.000 0.980 173 Y HN 0.226 nan 8.280 nan 0.000 0.499 174 F N 1.094 121.008 119.950 -0.060 0.000 2.146 174 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 174 F C 2.607 178.343 175.800 -0.107 0.000 1.096 174 F CA 1.668 59.526 58.000 -0.237 0.000 1.275 174 F CB -0.966 37.982 39.000 -0.087 0.000 1.008 174 F HN 0.218 nan 8.300 nan 0.000 0.480 175 Q N 0.784 120.666 119.800 0.137 0.000 2.167 175 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 175 Q C 2.379 178.414 176.000 0.059 0.000 0.970 175 Q CA 1.675 57.535 55.803 0.095 0.000 0.855 175 Q CB -1.480 27.295 28.738 0.062 0.000 0.911 175 Q HN 0.460 nan 8.270 nan 0.000 0.438 176 R N 1.489 121.989 120.500 -0.000 0.000 2.075 176 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 176 R C 2.164 178.448 176.300 -0.027 0.000 1.126 176 R CA 1.633 57.715 56.100 -0.031 0.000 0.963 176 R CB -1.087 29.176 30.300 -0.062 0.000 0.858 176 R HN 0.358 nan 8.270 nan 0.000 0.435 177 Q N 0.051 119.822 119.800 -0.047 0.000 2.083 177 Q HA 0.086 4.426 4.340 -0.001 0.000 0.198 177 Q C 2.354 178.646 176.000 0.485 0.000 0.969 177 Q CA 1.354 57.252 55.803 0.158 0.000 0.838 177 Q CB -0.156 28.679 28.738 0.162 0.000 0.900 177 Q HN 0.649 nan 8.270 nan 0.000 0.436 178 I N 0.988 121.856 120.570 0.497 0.000 2.163 178 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 178 I C 2.523 178.889 176.117 0.414 0.000 1.085 178 I CA 1.391 63.026 61.300 0.558 0.000 1.347 178 I CB -0.239 37.941 38.000 0.300 0.000 1.044 178 I HN 0.302 nan 8.210 nan 0.000 0.408 179 E N 1.055 121.391 120.200 0.226 0.000 2.077 179 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 179 E C 2.357 179.017 176.600 0.100 0.000 0.989 179 E CA 1.169 57.653 56.400 0.140 0.000 0.800 179 E CB -0.007 29.734 29.700 0.068 0.000 0.746 179 E HN 0.298 nan 8.360 nan 0.000 0.452 180 R N -0.369 120.135 120.500 0.007 0.000 2.083 180 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 180 R C 1.885 178.032 176.300 -0.256 0.000 1.137 180 R CA 2.141 58.109 56.100 -0.219 0.000 0.951 180 R CB -0.450 29.585 30.300 -0.441 0.000 0.851 180 R HN 0.265 nan 8.270 nan 0.000 0.434 181 W N -0.017 121.385 121.300 0.170 0.000 2.584 181 W HA 0.037 4.697 4.660 -0.001 0.000 0.264 181 W C 2.233 178.893 176.519 0.235 0.000 1.264 181 W CA 0.820 58.219 57.345 0.091 0.000 1.306 181 W CB -0.042 29.313 29.460 -0.176 0.000 1.110 181 W HN 0.108 nan 8.180 nan 0.000 0.606 182 T N -0.123 114.761 114.554 0.551 0.000 2.737 182 T HA -0.240 4.109 4.350 -0.001 0.000 0.265 182 T C 1.927 176.806 174.700 0.299 0.000 1.038 182 T CA 1.922 64.298 62.100 0.459 0.000 1.144 182 T CB -0.419 68.643 68.868 0.323 0.000 0.866 182 T HN 0.004 nan 8.240 nan 0.000 0.434 183 K N 0.763 121.272 120.400 0.181 0.000 2.097 183 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 183 K C 2.382 179.038 176.600 0.094 0.000 1.049 183 K CA 1.516 57.863 56.287 0.100 0.000 0.933 183 K CB -0.506 32.012 32.500 0.029 0.000 0.717 183 K HN 0.390 nan 8.250 nan 0.000 0.442 184 Q N -1.044 118.822 119.800 0.109 0.000 2.079 184 Q HA -0.034 4.305 4.340 -0.001 0.000 0.200 184 Q C 1.903 178.012 176.000 0.182 0.000 0.974 184 Q CA 2.184 58.058 55.803 0.119 0.000 0.840 184 Q CB -0.576 28.250 28.738 0.147 0.000 0.898 184 Q HN 0.719 nan 8.270 nan 0.000 0.430 185 Y N 0.413 120.804 120.300 0.152 0.000 2.145 185 Y HA -0.254 4.295 4.550 -0.001 0.000 0.286 185 Y C 2.170 178.123 175.900 0.088 0.000 1.145 185 Y CA 2.132 60.301 58.100 0.116 0.000 1.148 185 Y CB -0.268 38.270 38.460 0.129 0.000 0.981 185 Y HN -0.091 nan 8.280 nan 0.000 0.507 186 K N 0.466 120.928 120.400 0.103 0.000 2.152 186 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 186 K C 2.155 178.712 176.600 -0.072 0.000 1.048 186 K CA 1.628 57.917 56.287 0.004 0.000 0.933 186 K CB -0.973 31.584 32.500 0.095 0.000 0.721 186 K HN 0.536 nan 8.250 nan 0.000 0.447 187 L N 0.870 122.070 121.223 -0.038 0.000 2.156 187 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 187 L C 2.221 179.045 176.870 -0.077 0.000 1.095 187 L CA 1.552 56.367 54.840 -0.042 0.000 0.770 187 L CB -0.261 41.791 42.059 -0.012 0.000 0.914 187 L HN 0.370 nan 8.230 nan 0.000 0.439 188 S N -2.149 113.479 115.700 -0.119 0.000 2.540 188 S HA 0.010 4.480 4.470 -0.001 0.000 0.218 188 S C 0.649 175.100 174.600 -0.249 0.000 0.977 188 S CA -0.488 57.634 58.200 -0.129 0.000 0.918 188 S CB -0.192 62.978 63.200 -0.049 0.000 0.806 188 S HN 0.315 nan 8.310 nan 0.000 0.496 189 E N 2.719 122.639 120.200 -0.466 0.000 2.729 189 E HA -0.051 4.298 4.350 -0.001 0.000 0.246 189 E C 0.788 177.251 176.600 -0.229 0.000 0.984 189 E CA 0.837 56.892 56.400 -0.574 0.000 0.951 189 E CB 0.307 29.663 29.700 -0.574 0.000 0.914 189 E HN 0.516 nan 8.360 nan 0.000 0.509 190 T N 0.882 115.355 114.554 -0.135 0.000 3.040 190 T HA 0.098 4.447 4.350 -0.001 0.000 0.250 190 T C 0.112 174.802 174.700 -0.017 0.000 1.058 190 T CA 0.132 62.200 62.100 -0.053 0.000 0.988 190 T CB -0.046 68.807 68.868 -0.025 0.000 0.993 190 T HN 0.625 nan 8.240 nan 0.000 0.519 191 E N -0.437 119.765 120.200 0.003 0.000 2.422 191 E HA 0.448 4.798 4.350 -0.001 0.000 0.280 191 E C -1.427 175.218 176.600 0.076 0.000 1.091 191 E CA -1.053 55.368 56.400 0.034 0.000 0.849 191 E CB 0.702 30.426 29.700 0.041 0.000 1.353 191 E HN -0.116 nan 8.360 nan 0.000 0.449 192 S N 0.895 116.633 115.700 0.064 0.000 2.455 192 S HA 0.369 4.839 4.470 -0.001 0.000 0.278 192 S C -0.327 174.320 174.600 0.078 0.000 1.216 192 S CA -0.447 57.799 58.200 0.076 0.000 1.055 192 S CB -0.366 62.859 63.200 0.042 0.000 0.939 192 S HN 0.381 nan 8.310 nan 0.000 0.494 193 I N 8.052 128.685 120.570 0.104 0.000 2.537 193 I HA 0.279 4.448 4.170 -0.001 0.000 0.276 193 I C -1.789 174.312 176.117 -0.026 0.000 1.063 193 I CA -2.053 59.276 61.300 0.048 0.000 1.144 193 I CB 1.722 39.764 38.000 0.071 0.000 1.252 193 I HN 0.441 nan 8.210 nan 0.000 0.480 194 P HA -0.172 nan 4.420 nan 0.000 0.216 194 P C 0.891 178.025 177.300 -0.278 0.000 1.150 194 P CA 0.982 64.001 63.100 -0.136 0.000 0.843 194 P CB 0.205 31.838 31.700 -0.113 0.000 0.787 198 S N 0.951 116.406 115.700 -0.409 0.000 2.383 198 S HA 0.041 4.511 4.470 -0.001 0.000 0.227 198 S C 1.376 175.795 174.600 -0.302 0.000 1.026 198 S CA 0.539 58.353 58.200 -0.642 0.000 0.981 198 S CB 0.112 62.260 63.200 -1.753 0.000 0.818 198 S HN 0.171 nan 8.310 nan 0.000 0.472 202 W N 2.385 123.736 121.300 0.085 0.000 2.408 202 W HA 0.172 4.831 4.660 -0.001 0.000 0.311 202 W C 1.759 178.466 176.519 0.314 0.000 1.190 202 W CA 1.310 58.801 57.345 0.243 0.000 1.321 202 W CB -0.306 29.346 29.460 0.320 0.000 1.143 202 W HN -0.095 nan 8.180 nan 0.000 0.501 203 L N 0.847 122.306 121.223 0.393 0.000 1.990 203 L HA -0.239 4.101 4.340 -0.001 0.000 0.213 203 L C -0.349 176.576 176.870 0.091 0.000 1.072 203 L CA 1.852 56.861 54.840 0.283 0.000 0.755 203 L CB -2.317 39.823 42.059 0.136 0.000 0.889 203 L HN -0.051 nan 8.230 nan 0.000 0.432 204 P HA -0.156 nan 4.420 nan 0.000 0.219 204 P C 1.297 178.510 177.300 -0.144 0.000 1.146 204 P CA 0.953 64.037 63.100 -0.027 0.000 0.808 204 P CB -0.001 31.691 31.700 -0.013 0.000 0.779 205 Q N -2.406 117.247 119.800 -0.245 0.000 2.360 205 Q HA 0.047 4.387 4.340 -0.001 0.000 0.202 205 Q C 0.451 175.901 176.000 -0.915 0.000 0.915 205 Q CA 0.574 56.087 55.803 -0.485 0.000 0.943 205 Q CB -0.913 27.544 28.738 -0.469 0.000 1.064 205 Q HN 0.643 nan 8.270 nan 0.000 0.511 206 H N -1.484 117.257 119.070 -0.548 0.000 2.885 206 H HA 0.386 4.942 4.556 -0.001 0.000 0.254 206 H C -0.144 174.682 175.328 -0.837 0.000 1.185 206 H CA -0.468 55.151 56.048 -0.715 0.000 1.029 206 H CB 0.478 29.490 29.762 -1.250 0.000 1.743 206 H HN 0.244 nan 8.280 nan 0.000 0.632 207 I N 3.417 123.604 120.570 -0.637 0.000 2.662 207 I HA 0.036 4.206 4.170 -0.001 0.000 0.285 207 I C -1.865 173.851 176.117 -0.669 0.000 1.161 207 I CA -1.625 59.174 61.300 -0.835 0.000 1.415 207 I CB 0.353 38.166 38.000 -0.313 0.000 1.385 207 I HN -0.017 nan 8.210 nan 0.000 0.552 208 P HA 0.017 nan 4.420 nan 0.000 0.265 208 P C 0.413 177.607 177.300 -0.177 0.000 1.187 208 P CA 0.198 63.051 63.100 -0.411 0.000 0.766 208 P CB 0.657 32.145 31.700 -0.354 0.000 0.820 209 Q N 1.759 121.494 119.800 -0.108 0.000 2.376 209 Q HA -0.026 4.314 4.340 -0.001 0.000 0.206 209 Q C 0.836 176.851 176.000 0.025 0.000 0.921 209 Q CA 0.657 56.438 55.803 -0.038 0.000 0.911 209 Q CB -0.497 28.211 28.738 -0.050 0.000 1.032 209 Q HN 0.682 nan 8.270 nan 0.000 0.510 210 E N 1.550 121.774 120.200 0.039 0.000 2.180 210 E HA 0.274 4.623 4.350 -0.001 0.000 0.283 210 E C -1.098 175.602 176.600 0.168 0.000 1.061 210 E CA -0.110 56.343 56.400 0.087 0.000 0.861 210 E CB 0.770 30.518 29.700 0.080 0.000 1.056 210 E HN 0.327 nan 8.360 nan 0.000 0.407 211 D N 2.164 122.661 120.400 0.161 0.000 2.835 211 D HA -0.187 4.453 4.640 -0.001 0.000 0.230 211 D C 0.724 177.216 176.300 0.319 0.000 1.130 211 D CA 1.075 55.201 54.000 0.210 0.000 0.738 211 D CB -1.337 39.609 40.800 0.245 0.000 1.090 211 D HN 0.677 nan 8.370 nan 0.000 0.433 212 A N 0.245 123.207 122.820 0.237 0.000 2.066 212 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 212 A C 1.868 179.599 177.584 0.245 0.000 1.157 212 A CA 1.719 53.918 52.037 0.269 0.000 0.670 212 A CB 0.072 19.166 19.000 0.155 0.000 0.804 212 A HN 0.362 nan 8.150 nan 0.000 0.453 213 D N -0.693 119.797 120.400 0.149 0.000 2.271 213 D HA 0.006 4.645 4.640 -0.001 0.000 0.206 213 D C 0.841 177.156 176.300 0.025 0.000 0.967 213 D CA -0.246 53.806 54.000 0.086 0.000 0.867 213 D CB -0.894 39.941 40.800 0.059 0.000 0.960 213 D HN 0.230 nan 8.370 nan 0.000 0.509 214 L N 2.384 123.595 121.223 -0.020 0.000 2.706 214 L HA 0.126 4.465 4.340 -0.001 0.000 0.282 214 L C -0.134 176.555 176.870 -0.300 0.000 1.219 214 L CA 0.756 55.496 54.840 -0.166 0.000 0.935 214 L CB -0.335 41.569 42.059 -0.258 0.000 1.204 214 L HN 0.321 nan 8.230 nan 0.000 0.491 215 T N 1.813 116.257 114.554 -0.184 0.000 2.903 215 T HA 0.913 5.263 4.350 -0.001 0.000 0.299 215 T C -0.368 174.217 174.700 -0.190 0.000 1.093 215 T CA -0.148 61.810 62.100 -0.236 0.000 1.002 215 T CB 1.806 70.569 68.868 -0.175 0.000 1.127 215 T HN 0.941 nan 8.240 nan 0.000 0.488 216 S N 0.968 116.471 115.700 -0.328 0.000 2.672 216 S HA 0.666 5.136 4.470 -0.001 0.000 0.271 216 S C -0.914 173.509 174.600 -0.295 0.000 1.171 216 S CA -1.248 56.808 58.200 -0.241 0.000 0.817 216 S CB 0.348 63.495 63.200 -0.089 0.000 1.150 216 S HN 0.871 nan 8.310 nan 0.000 0.478 217 I N 1.892 122.412 120.570 -0.084 0.000 2.588 217 I HA 0.380 4.550 4.170 -0.001 0.000 0.283 217 I C -0.209 176.004 176.117 0.160 0.000 1.119 217 I CA -0.578 60.754 61.300 0.053 0.000 1.419 217 I CB 1.154 39.261 38.000 0.180 0.000 1.394 217 I HN 0.591 nan 8.210 nan 0.000 0.562 218 V N 3.564 123.568 119.914 0.149 0.000 2.444 218 V HA 0.271 4.391 4.120 -0.001 0.000 0.294 218 V C 0.921 177.150 176.094 0.225 0.000 1.022 218 V CA -0.635 61.773 62.300 0.181 0.000 0.850 218 V CB 1.304 33.137 31.823 0.017 0.000 0.992 218 V HN 0.804 nan 8.190 nan 0.000 0.426 219 H N 4.256 123.390 119.070 0.107 0.000 2.319 219 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 219 H C 1.685 176.991 175.328 -0.036 0.000 1.092 219 H CA 3.084 59.076 56.048 -0.093 0.000 1.302 219 H CB 0.383 29.951 29.762 -0.324 0.000 1.373 219 H HN 1.341 nan 8.280 nan 0.000 0.497 220 G N 0.066 108.953 108.800 0.145 0.000 2.475 220 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.209 220 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.209 220 G C 0.269 175.128 174.900 -0.069 0.000 1.127 220 G CA 0.467 45.593 45.100 0.043 0.000 0.681 220 G HN 0.563 nan 8.290 nan 0.000 0.517 221 D N -0.435 120.042 120.400 0.130 0.000 2.879 221 D HA 0.382 5.021 4.640 -0.001 0.000 0.351 221 D C -0.702 175.659 176.300 0.102 0.000 1.239 221 D CA -0.719 53.246 54.000 -0.058 0.000 0.771 221 D CB -0.352 40.443 40.800 -0.009 0.000 1.176 221 D HN 0.285 nan 8.370 nan 0.000 0.496 222 Y N 2.697 122.983 120.300 -0.023 0.000 2.531 222 Y HA 0.342 4.891 4.550 -0.001 0.000 0.347 222 Y C 0.141 176.056 175.900 0.024 0.000 1.024 222 Y CA 0.097 58.034 58.100 -0.273 0.000 1.306 222 Y CB 0.110 38.405 38.460 -0.274 0.000 1.149 222 Y HN 0.209 nan 8.280 nan 0.000 0.527 223 R N 3.411 123.603 120.500 -0.514 0.000 2.733 223 R HA 0.300 4.640 4.340 -0.001 0.000 0.272 223 R C -0.504 175.542 176.300 -0.424 0.000 1.029 223 R CA -0.983 54.963 56.100 -0.257 0.000 0.888 223 R CB 0.507 30.803 30.300 -0.007 0.000 1.251 223 R HN 0.584 nan 8.270 nan 0.000 0.464 224 L N 1.117 122.177 121.223 -0.271 0.000 2.051 224 L HA -0.229 4.110 4.340 -0.001 0.000 0.214 224 L C 1.309 177.993 176.870 -0.312 0.000 1.076 224 L CA 2.802 57.493 54.840 -0.249 0.000 0.758 224 L CB -0.643 41.287 42.059 -0.215 0.000 0.890 224 L HN 0.963 nan 8.230 nan 0.000 0.433 225 D N -2.907 117.251 120.400 -0.403 0.000 2.363 225 D HA -0.105 4.534 4.640 -0.001 0.000 0.226 225 D C 1.050 177.018 176.300 -0.553 0.000 1.020 225 D CA 0.408 53.985 54.000 -0.706 0.000 0.892 225 D CB -0.553 39.585 40.800 -1.103 0.000 0.900 225 D HN 0.308 nan 8.370 nan 0.000 0.531 226 N N -0.366 118.096 118.700 -0.396 0.000 2.251 226 N HA 0.223 4.962 4.740 -0.001 0.000 0.217 226 N C -0.620 174.690 175.510 -0.334 0.000 1.124 226 N CA -0.002 52.855 53.050 -0.321 0.000 0.843 226 N CB 0.535 38.842 38.487 -0.300 0.000 1.024 226 N HN 0.225 nan 8.380 nan 0.000 0.501 230 H N 4.023 123.206 119.070 0.188 0.000 2.972 230 H HA 0.093 4.648 4.556 -0.001 0.000 0.343 230 H C -1.906 173.491 175.328 0.116 0.000 1.054 230 H CA -0.629 55.488 56.048 0.116 0.000 1.412 230 H CB 1.590 31.415 29.762 0.104 0.000 1.385 230 H HN 0.218 nan 8.280 nan 0.000 0.600 231 P HA -0.123 nan 4.420 nan 0.000 0.220 231 P C 0.966 178.319 177.300 0.090 0.000 1.144 231 P CA 2.227 65.304 63.100 -0.038 0.000 0.800 231 P CB 0.261 31.888 31.700 -0.121 0.000 0.772 232 T N -6.891 107.822 114.554 0.265 0.000 2.993 232 T HA 0.213 4.562 4.350 -0.001 0.000 0.260 232 T C 0.461 175.289 174.700 0.213 0.000 0.939 232 T CA -0.268 61.965 62.100 0.221 0.000 0.886 232 T CB 0.042 69.021 68.868 0.186 0.000 1.209 232 T HN 0.009 nan 8.240 nan 0.000 0.518 233 E N 2.685 123.071 120.200 0.309 0.000 2.222 233 E HA 0.399 4.749 4.350 -0.001 0.000 0.272 233 E C -2.710 173.979 176.600 0.149 0.000 0.982 233 E CA -2.801 53.647 56.400 0.079 0.000 0.842 233 E CB 1.620 31.192 29.700 -0.213 0.000 1.144 233 E HN 0.083 nan 8.360 nan 0.000 0.397 234 P HA 0.131 nan 4.420 nan 0.000 0.225 234 P C -1.398 176.071 177.300 0.281 0.000 1.830 234 P CA -0.201 63.005 63.100 0.176 0.000 1.051 234 P CB -0.336 31.413 31.700 0.081 0.000 1.929 235 R N -0.052 120.662 120.500 0.356 0.000 2.548 235 R HA 0.536 4.875 4.340 -0.001 0.000 0.280 235 R C -1.294 175.056 176.300 0.084 0.000 1.061 235 R CA -1.110 55.104 56.100 0.190 0.000 0.915 235 R CB 0.791 31.132 30.300 0.069 0.000 1.210 235 R HN -0.207 nan 8.270 nan 0.000 0.442 236 V N 4.949 124.751 119.914 -0.187 0.000 2.470 236 V HA 0.068 4.187 4.120 -0.001 0.000 0.276 236 V C 1.426 177.430 176.094 -0.149 0.000 1.040 236 V CA -0.183 61.865 62.300 -0.420 0.000 1.008 236 V CB 0.883 32.392 31.823 -0.522 0.000 0.990 236 V HN 0.754 nan 8.190 nan 0.000 0.477 237 L N 3.925 125.090 121.223 -0.098 0.000 2.270 237 L HA 0.373 4.713 4.340 -0.001 0.000 0.210 237 L C 0.948 177.801 176.870 -0.029 0.000 1.104 237 L CA 0.940 55.769 54.840 -0.019 0.000 0.804 237 L CB -0.011 42.057 42.059 0.016 0.000 0.937 237 L HN 0.767 nan 8.230 nan 0.000 0.450 238 A N -0.461 122.321 122.820 -0.063 0.000 2.513 238 A HA 0.549 4.868 4.320 -0.001 0.000 0.296 238 A C -1.023 176.567 177.584 0.010 0.000 1.052 238 A CA -0.447 51.592 52.037 0.003 0.000 0.714 238 A CB 1.153 20.166 19.000 0.021 0.000 1.279 238 A HN -0.193 nan 8.150 nan 0.000 0.397 239 V N 3.750 123.753 119.914 0.148 0.000 2.530 239 V HA 0.384 4.503 4.120 -0.001 0.000 0.282 239 V C 0.325 176.599 176.094 0.300 0.000 1.048 239 V CA 0.144 62.542 62.300 0.163 0.000 0.997 239 V CB 0.740 32.743 31.823 0.299 0.000 0.987 239 V HN 0.746 nan 8.190 nan 0.000 0.477 240 L N 2.765 124.031 121.223 0.071 0.000 2.347 240 L HA 0.612 4.951 4.340 -0.001 0.000 0.268 240 L C 0.026 176.958 176.870 0.103 0.000 1.019 240 L CA -1.130 53.790 54.840 0.133 0.000 0.806 240 L CB 0.677 42.746 42.059 0.017 0.000 1.339 240 L HN 0.521 nan 8.230 nan 0.000 0.463 241 D N 0.261 120.758 120.400 0.161 0.000 3.091 241 D HA -0.227 4.412 4.640 -0.001 0.000 0.215 241 D C -0.273 176.018 176.300 -0.015 0.000 1.214 241 D CA 0.867 54.942 54.000 0.125 0.000 0.870 241 D CB -0.573 40.279 40.800 0.086 0.000 0.874 241 D HN 0.493 nan 8.370 nan 0.000 0.393 242 W N 0.304 121.600 121.300 -0.006 0.000 3.316 242 W HA 0.082 4.741 4.660 -0.001 0.000 0.327 242 W C 2.025 178.496 176.519 -0.080 0.000 1.232 242 W CA -0.067 57.183 57.345 -0.159 0.000 1.805 242 W CB 0.044 29.476 29.460 -0.046 0.000 1.090 242 W HN 0.335 nan 8.180 nan 0.000 0.654 243 E N -0.273 120.019 120.200 0.153 0.000 2.267 243 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 243 E C 1.403 178.050 176.600 0.078 0.000 0.998 243 E CA 1.063 57.542 56.400 0.131 0.000 0.830 243 E CB -0.351 29.424 29.700 0.124 0.000 0.751 243 E HN 0.232 nan 8.360 nan 0.000 0.491 244 L N 1.596 122.831 121.223 0.020 0.000 2.585 244 L HA 0.094 4.434 4.340 -0.001 0.000 0.226 244 L C 0.923 177.800 176.870 0.012 0.000 1.113 244 L CA 0.348 55.195 54.840 0.013 0.000 0.876 244 L CB 0.195 42.252 42.059 -0.003 0.000 1.072 244 L HN 0.115 nan 8.230 nan 0.000 0.468 245 S N -1.707 114.015 115.700 0.036 0.000 2.576 245 S HA 0.421 4.890 4.470 -0.001 0.000 0.272 245 S C 0.385 175.008 174.600 0.038 0.000 1.352 245 S CA 0.126 58.404 58.200 0.129 0.000 1.021 245 S CB 1.591 65.038 63.200 0.411 0.000 0.887 245 S HN 0.289 nan 8.310 nan 0.000 0.542 246 T N 0.157 114.730 114.554 0.031 0.000 2.669 246 T HA 0.428 4.777 4.350 -0.001 0.000 0.302 246 T C -2.106 172.571 174.700 -0.039 0.000 1.659 246 T CA -0.731 61.227 62.100 -0.236 0.000 0.979 246 T CB -0.113 68.638 68.868 -0.194 0.000 1.895 246 T HN 0.496 nan 8.240 nan 0.000 0.466 247 L N 1.521 122.675 121.223 -0.116 0.000 2.289 247 L HA 0.854 5.193 4.340 -0.001 0.000 0.285 247 L C 0.885 177.650 176.870 -0.174 0.000 1.049 247 L CA 0.747 55.478 54.840 -0.181 0.000 0.804 247 L CB 0.885 42.793 42.059 -0.252 0.000 1.195 247 L HN 1.012 nan 8.230 nan 0.000 0.428 248 G N 0.946 109.566 108.800 -0.300 0.000 2.561 248 G HA2 0.173 4.132 3.960 -0.001 0.000 0.310 248 G HA3 0.173 4.132 3.960 -0.001 0.000 0.310 248 G C -1.564 172.916 174.900 -0.701 0.000 1.292 248 G CA -0.592 44.197 45.100 -0.518 0.000 0.811 248 G HN 0.491 nan 8.290 nan 0.000 0.482 249 H N 1.289 119.584 119.070 -1.291 0.000 2.722 249 H HA 0.394 4.950 4.556 -0.001 0.000 0.328 249 H C -1.824 173.113 175.328 -0.651 0.000 1.067 249 H CA -0.991 54.570 56.048 -0.812 0.000 1.447 249 H CB 1.583 30.846 29.762 -0.831 0.000 1.469 249 H HN 0.097 nan 8.280 nan 0.000 0.544 253 D N -0.168 120.427 120.400 0.324 0.000 2.197 253 D HA 0.156 4.795 4.640 -0.001 0.000 0.212 253 D C 1.822 178.430 176.300 0.514 0.000 0.963 253 D CA 0.330 54.556 54.000 0.375 0.000 0.864 253 D CB 0.034 41.043 40.800 0.349 0.000 1.009 253 D HN 0.116 nan 8.370 nan 0.000 0.479 254 F N 0.730 120.871 119.950 0.319 0.000 2.206 254 F HA 0.140 4.666 4.527 -0.001 0.000 0.298 254 F C 2.124 178.141 175.800 0.361 0.000 1.090 254 F CA 1.532 59.716 58.000 0.307 0.000 1.323 254 F CB -0.415 38.601 39.000 0.026 0.000 1.028 254 F HN 0.008 nan 8.300 nan 0.000 0.492 255 G N -1.140 107.854 108.800 0.323 0.000 2.418 255 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.217 255 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.217 255 G C 1.621 176.583 174.900 0.103 0.000 1.158 255 G CA 0.945 46.102 45.100 0.093 0.000 0.771 255 G HN 0.496 nan 8.290 nan 0.000 0.545 256 Y N 0.712 121.089 120.300 0.128 0.000 2.224 256 Y HA -0.156 4.393 4.550 -0.001 0.000 0.289 256 Y C 2.618 178.599 175.900 0.134 0.000 1.146 256 Y CA 2.039 60.191 58.100 0.087 0.000 1.182 256 Y CB -0.337 38.198 38.460 0.126 0.000 0.983 256 Y HN 0.402 nan 8.280 nan 0.000 0.524 257 H N -0.312 118.914 119.070 0.260 0.000 2.423 257 H HA -0.018 4.538 4.556 -0.001 0.000 0.297 257 H C 0.826 176.233 175.328 0.131 0.000 1.075 257 H CA 0.728 56.909 56.048 0.223 0.000 1.342 257 H CB -0.598 29.401 29.762 0.395 0.000 1.395 257 H HN 0.333 nan 8.280 nan 0.000 0.530 261 W N 2.606 123.759 121.300 -0.244 0.000 3.047 261 W HA 0.246 4.906 4.660 -0.001 0.000 0.250 261 W C 1.124 177.354 176.519 -0.482 0.000 1.314 261 W CA 0.450 57.583 57.345 -0.353 0.000 1.540 261 W CB -0.129 29.061 29.460 -0.450 0.000 1.127 261 W HN 0.540 nan 8.180 nan 0.000 0.679 262 H N -1.379 117.778 119.070 0.145 0.000 2.986 262 H HA 0.293 4.848 4.556 -0.001 0.000 0.267 262 H C 0.366 175.716 175.328 0.036 0.000 1.072 262 H CA 0.354 56.451 56.048 0.081 0.000 1.202 262 H CB 1.224 30.922 29.762 -0.108 0.000 1.535 262 H HN -0.011 nan 8.280 nan 0.000 0.522 263 I N 1.154 121.766 120.570 0.069 0.000 2.493 263 I HA 0.466 4.636 4.170 -0.001 0.000 0.298 263 I C 0.279 176.417 176.117 0.036 0.000 0.998 263 I CA -0.995 60.332 61.300 0.045 0.000 1.137 263 I CB 1.956 39.955 38.000 -0.002 0.000 1.310 263 I HN -0.018 nan 8.210 nan 0.000 0.445 264 A N 6.685 129.537 122.820 0.054 0.000 2.264 264 A HA 0.721 5.040 4.320 -0.001 0.000 0.304 264 A C -2.503 175.099 177.584 0.030 0.000 1.100 264 A CA -1.533 50.523 52.037 0.033 0.000 0.839 264 A CB -0.052 18.968 19.000 0.033 0.000 1.121 264 A HN 0.403 nan 8.150 nan 0.000 0.496 265 P HA 0.360 nan 4.420 nan 0.000 0.268 265 P C 0.295 177.594 177.300 -0.002 0.000 1.208 265 P CA 1.638 64.739 63.100 0.001 0.000 0.777 265 P CB 0.458 32.151 31.700 -0.012 0.000 0.875 266 G N 1.294 110.086 108.800 -0.013 0.000 2.858 266 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.266 266 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.266 266 G C -0.594 174.257 174.900 -0.081 0.000 1.023 266 G CA -0.051 45.025 45.100 -0.040 0.000 1.172 266 G HN 0.798 nan 8.290 nan 0.000 0.523 267 Q N -0.032 119.698 119.800 -0.116 0.000 2.476 267 Q HA -0.025 4.315 4.340 -0.001 0.000 0.256 267 Q C 0.006 175.845 176.000 -0.267 0.000 1.269 267 Q CA 0.526 56.164 55.803 -0.276 0.000 0.627 267 Q CB -0.764 27.749 28.738 -0.375 0.000 0.751 267 Q HN 2.093 nan 8.270 nan 0.000 0.317 268 F N 0.726 120.667 119.950 -0.014 0.000 2.145 268 F HA -0.207 4.319 4.527 -0.001 0.000 0.458 268 F C 0.752 176.535 175.800 -0.028 0.000 1.218 268 F CA 1.542 59.528 58.000 -0.022 0.000 1.489 268 F CB -0.936 38.043 39.000 -0.035 0.000 2.341 268 F HN 0.635 nan 8.300 nan 0.000 0.736 269 R N 1.353 121.941 120.500 0.145 0.000 4.164 269 R HA 0.531 4.870 4.340 -0.001 0.000 0.195 269 R C 0.730 177.038 176.300 0.013 0.000 1.712 269 R CA 0.267 56.404 56.100 0.061 0.000 1.457 269 R CB -0.063 30.277 30.300 0.066 0.000 1.387 269 R HN 0.584 nan 8.270 nan 0.000 0.785 270 G N 1.074 109.881 108.800 0.011 0.000 2.580 270 G HA2 0.371 4.331 3.960 -0.001 0.000 0.278 270 G HA3 0.371 4.331 3.960 -0.001 0.000 0.278 270 G C 0.575 175.426 174.900 -0.081 0.000 1.212 270 G CA -1.017 44.052 45.100 -0.053 0.000 0.939 270 G HN 0.652 nan 8.290 nan 0.000 0.513 271 I N -2.408 118.076 120.570 -0.144 0.000 3.833 271 I HA 0.583 4.752 4.170 -0.001 0.000 0.328 271 I C 0.925 177.051 176.117 0.015 0.000 1.554 271 I CA -0.630 60.599 61.300 -0.118 0.000 1.116 271 I CB 0.693 38.508 38.000 -0.309 0.000 1.182 271 I HN 0.338 nan 8.210 nan 0.000 0.459 272 A N 1.531 124.349 122.820 -0.003 0.000 2.491 272 A HA 0.514 4.833 4.320 -0.001 0.000 0.261 272 A C 1.527 179.107 177.584 -0.005 0.000 1.101 272 A CA 0.729 52.787 52.037 0.034 0.000 0.772 272 A CB -0.521 18.507 19.000 0.047 0.000 1.043 272 A HN 1.261 nan 8.150 nan 0.000 0.501 273 G N 1.576 110.335 108.800 -0.067 0.000 2.176 273 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 273 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 273 G C 0.219 175.017 174.900 -0.169 0.000 0.979 273 G CA 0.343 45.373 45.100 -0.117 0.000 0.641 273 G HN 0.751 nan 8.290 nan 0.000 0.530 274 L N 0.632 121.741 121.223 -0.190 0.000 2.472 274 L HA 0.377 4.716 4.340 -0.001 0.000 0.260 274 L C 0.617 177.300 176.870 -0.312 0.000 1.209 274 L CA -0.454 54.292 54.840 -0.156 0.000 0.817 274 L CB 0.411 42.449 42.059 -0.035 0.000 1.106 274 L HN 0.095 nan 8.230 nan 0.000 0.479 275 D N -0.333 119.965 120.400 -0.170 0.000 2.470 275 D HA 0.064 4.703 4.640 -0.001 0.000 0.226 275 D C 1.140 177.394 176.300 -0.077 0.000 1.196 275 D CA 0.105 54.013 54.000 -0.153 0.000 0.979 275 D CB 0.217 40.970 40.800 -0.078 0.000 1.059 275 D HN 0.411 nan 8.370 nan 0.000 0.515 276 H N 1.781 120.812 119.070 -0.065 0.000 2.387 276 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 276 H C 1.908 177.197 175.328 -0.066 0.000 1.090 276 H CA 1.146 57.140 56.048 -0.089 0.000 1.332 276 H CB 0.452 30.170 29.762 -0.074 0.000 1.386 276 H HN 0.488 nan 8.280 nan 0.000 0.516 277 A N 1.095 123.958 122.820 0.072 0.000 1.969 277 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 277 A C 2.486 180.080 177.584 0.016 0.000 1.169 277 A CA 1.247 53.307 52.037 0.038 0.000 0.635 277 A CB -0.681 18.333 19.000 0.025 0.000 0.810 277 A HN 0.472 nan 8.150 nan 0.000 0.445 278 A N -0.214 122.609 122.820 0.004 0.000 1.872 278 A HA 0.086 4.406 4.320 -0.001 0.000 0.214 278 A C 2.053 179.635 177.584 -0.004 0.000 1.187 278 A CA 1.225 53.260 52.037 -0.003 0.000 0.614 278 A CB -0.571 18.422 19.000 -0.012 0.000 0.826 278 A HN 0.428 nan 8.150 nan 0.000 0.442 279 L N -1.111 120.109 121.223 -0.005 0.000 2.265 279 L HA 0.005 4.344 4.340 -0.001 0.000 0.215 279 L C 1.818 178.673 176.870 -0.024 0.000 1.117 279 L CA 0.825 55.656 54.840 -0.014 0.000 0.782 279 L CB -0.446 41.602 42.059 -0.018 0.000 0.914 279 L HN 0.655 nan 8.230 nan 0.000 0.441 280 G N 0.308 109.094 108.800 -0.022 0.000 2.141 280 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.242 280 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.242 280 G C 0.193 175.042 174.900 -0.084 0.000 0.982 280 G CA -0.246 44.839 45.100 -0.026 0.000 0.662 280 G HN 0.272 nan 8.290 nan 0.000 0.527 281 I N 2.787 123.254 120.570 -0.171 0.000 2.395 281 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 281 I C -1.342 174.599 176.117 -0.294 0.000 1.023 281 I CA -2.251 58.774 61.300 -0.458 0.000 1.350 281 I CB 1.277 38.876 38.000 -0.667 0.000 1.409 281 I HN -0.053 nan 8.210 nan 0.000 0.507 282 P HA 0.098 nan 4.420 nan 0.000 0.274 282 P C -1.303 176.062 177.300 0.109 0.000 1.237 282 P CA -0.422 62.683 63.100 0.008 0.000 0.793 282 P CB 0.505 32.293 31.700 0.147 0.000 0.977 283 D N -1.090 119.392 120.400 0.135 0.000 2.339 283 D HA 0.025 4.665 4.640 -0.001 0.000 0.245 283 D C 1.174 177.426 176.300 -0.080 0.000 1.115 283 D CA -0.534 53.562 54.000 0.160 0.000 0.917 283 D CB 0.683 41.553 40.800 0.117 0.000 1.192 283 D HN 0.433 nan 8.370 nan 0.000 0.428 284 E N 1.088 121.018 120.200 -0.450 0.000 2.118 284 E HA -0.308 4.042 4.350 -0.001 0.000 0.195 284 E C 1.962 178.312 176.600 -0.416 0.000 0.992 284 E CA 1.180 57.026 56.400 -0.923 0.000 0.804 284 E CB -0.192 28.921 29.700 -0.978 0.000 0.741 284 E HN 0.640 nan 8.360 nan 0.000 0.458 285 A N 0.482 123.166 122.820 -0.227 0.000 1.883 285 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 285 A C 2.376 179.902 177.584 -0.096 0.000 1.186 285 A CA 2.051 53.993 52.037 -0.157 0.000 0.624 285 A CB -0.642 18.311 19.000 -0.078 0.000 0.822 285 A HN 0.285 nan 8.150 nan 0.000 0.444 286 S N -1.951 113.729 115.700 -0.034 0.000 2.383 286 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 286 S C 1.841 176.492 174.600 0.085 0.000 1.026 286 S CA 1.319 59.537 58.200 0.030 0.000 0.981 286 S CB -0.532 62.706 63.200 0.064 0.000 0.818 286 S HN 0.642 nan 8.310 nan 0.000 0.472 287 Y N 2.784 123.041 120.300 -0.073 0.000 2.145 287 Y HA -0.123 4.426 4.550 -0.001 0.000 0.286 287 Y C 2.370 178.326 175.900 0.093 0.000 1.145 287 Y CA 1.459 59.564 58.100 0.008 0.000 1.148 287 Y CB -0.209 38.153 38.460 -0.164 0.000 0.981 287 Y HN 0.100 nan 8.280 nan 0.000 0.507 288 R N 0.025 120.551 120.500 0.043 0.000 2.081 288 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 288 R C 2.340 178.655 176.300 0.025 0.000 1.131 288 R CA 1.615 57.741 56.100 0.043 0.000 0.960 288 R CB -0.393 29.772 30.300 -0.226 0.000 0.856 288 R HN 0.273 nan 8.270 nan 0.000 0.436 289 K N 0.834 121.227 120.400 -0.012 0.000 2.063 289 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 289 K C 2.099 178.704 176.600 0.007 0.000 1.048 289 K CA 1.072 57.357 56.287 -0.004 0.000 0.928 289 K CB -0.120 32.375 32.500 -0.008 0.000 0.713 289 K HN -0.007 nan 8.250 nan 0.000 0.442 290 L N 0.408 121.641 121.223 0.017 0.000 2.046 290 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 290 L C 2.113 178.968 176.870 -0.026 0.000 1.077 290 L CA 1.683 56.525 54.840 0.003 0.000 0.747 290 L CB -0.765 41.308 42.059 0.024 0.000 0.896 290 L HN 0.261 nan 8.230 nan 0.000 0.432 291 Y N 0.543 120.735 120.300 -0.180 0.000 2.165 291 Y HA -0.275 4.275 4.550 -0.001 0.000 0.286 291 Y C 2.376 178.140 175.900 -0.227 0.000 1.155 291 Y CA 2.205 60.144 58.100 -0.270 0.000 1.164 291 Y CB -0.175 37.984 38.460 -0.501 0.000 0.978 291 Y HN 0.374 nan 8.280 nan 0.000 0.513 292 E N -0.223 119.966 120.200 -0.018 0.000 2.085 292 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 292 E C 2.115 178.640 176.600 -0.125 0.000 0.994 292 E CA 1.694 58.056 56.400 -0.064 0.000 0.801 292 E CB -0.175 29.528 29.700 0.005 0.000 0.743 292 E HN 0.677 nan 8.360 nan 0.000 0.453 293 Q N -0.017 119.724 119.800 -0.099 0.000 2.123 293 Q HA -0.066 4.274 4.340 -0.001 0.000 0.199 293 Q C 2.200 178.126 176.000 -0.123 0.000 0.966 293 Q CA 0.742 56.492 55.803 -0.087 0.000 0.845 293 Q CB 0.107 28.814 28.738 -0.051 0.000 0.907 293 Q HN 0.096 nan 8.270 nan 0.000 0.439 294 R N 0.186 120.581 120.500 -0.175 0.000 2.066 294 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 294 R C 2.404 178.558 176.300 -0.244 0.000 1.131 294 R CA 1.920 57.903 56.100 -0.196 0.000 0.955 294 R CB -1.276 28.884 30.300 -0.233 0.000 0.851 294 R HN 0.415 nan 8.270 nan 0.000 0.432 295 T N -2.487 111.841 114.554 -0.376 0.000 3.085 295 T HA 0.111 4.461 4.350 -0.001 0.000 0.263 295 T C 1.529 176.107 174.700 -0.203 0.000 1.127 295 T CA 0.938 62.828 62.100 -0.351 0.000 1.103 295 T CB 0.067 68.603 68.868 -0.553 0.000 0.921 295 T HN 0.470 nan 8.240 nan 0.000 0.510 296 G N 2.347 111.050 108.800 -0.161 0.000 2.212 296 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.266 296 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.266 296 G C 0.185 175.042 174.900 -0.071 0.000 0.978 296 G CA 0.333 45.374 45.100 -0.097 0.000 0.632 296 G HN 1.026 nan 8.290 nan 0.000 0.537 297 R N 0.227 120.680 120.500 -0.078 0.000 2.670 297 R HA 0.716 5.055 4.340 -0.001 0.000 0.289 297 R C -3.019 173.276 176.300 -0.008 0.000 0.965 297 R CA -1.986 54.094 56.100 -0.033 0.000 0.899 297 R CB 2.639 32.925 30.300 -0.024 0.000 1.173 297 R HN 0.145 nan 8.270 nan 0.000 0.456 298 P HA 0.201 nan 4.420 nan 0.000 0.282 298 P C -0.204 177.157 177.300 0.101 0.000 1.249 298 P CA -0.496 62.634 63.100 0.051 0.000 0.806 298 P CB 1.034 32.762 31.700 0.046 0.000 0.984 299 I N 2.419 123.068 120.570 0.132 0.000 2.471 299 I HA 0.044 4.214 4.170 -0.001 0.000 0.294 299 I C 1.265 177.532 176.117 0.250 0.000 1.123 299 I CA 0.222 61.651 61.300 0.216 0.000 1.336 299 I CB -0.228 37.920 38.000 0.247 0.000 1.430 299 I HN 0.367 nan 8.210 nan 0.000 0.533 300 T N 2.580 117.290 114.554 0.261 0.000 2.907 300 T HA 0.775 5.125 4.350 -0.001 0.000 0.284 300 T C 0.202 175.112 174.700 0.351 0.000 1.004 300 T CA -0.288 61.956 62.100 0.240 0.000 1.063 300 T CB 1.889 70.860 68.868 0.170 0.000 0.992 300 T HN 1.017 nan 8.240 nan 0.000 0.483 301 G N 1.379 110.324 108.800 0.243 0.000 2.674 301 G HA2 0.070 4.029 3.960 -0.001 0.000 0.686 301 G HA3 0.070 4.029 3.960 -0.001 0.000 0.686 301 G C -0.934 174.012 174.900 0.076 0.000 1.195 301 G CA -0.733 44.448 45.100 0.135 0.000 0.776 301 G HN 1.049 nan 8.290 nan 0.000 0.654 302 D N 0.759 121.093 120.400 -0.110 0.000 2.363 302 D HA 0.123 4.763 4.640 -0.001 0.000 0.263 302 D C 1.407 177.703 176.300 -0.008 0.000 1.258 302 D CA 0.166 54.166 54.000 -0.000 0.000 0.907 302 D CB 0.166 40.977 40.800 0.018 0.000 1.107 302 D HN 0.474 nan 8.370 nan 0.000 0.495 303 W N 4.215 125.555 121.300 0.067 0.000 2.325 303 W HA -0.264 4.396 4.660 -0.001 0.000 0.299 303 W C 0.757 177.346 176.519 0.115 0.000 1.215 303 W CA 1.146 58.611 57.345 0.200 0.000 1.244 303 W CB -0.053 29.527 29.460 0.201 0.000 1.140 303 W HN 0.516 nan 8.180 nan 0.000 0.523 304 N N -0.270 118.452 118.700 0.037 0.000 2.309 304 N HA -0.196 4.544 4.740 -0.001 0.000 0.182 304 N C 1.615 177.056 175.510 -0.116 0.000 1.018 304 N CA 1.530 54.539 53.050 -0.069 0.000 0.876 304 N CB -0.719 37.793 38.487 0.042 0.000 0.972 304 N HN 0.107 nan 8.380 nan 0.000 0.434 305 F N 0.627 120.470 119.950 -0.178 0.000 2.113 305 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 305 F C 1.515 177.198 175.800 -0.196 0.000 1.103 305 F CA 1.210 59.127 58.000 -0.137 0.000 1.248 305 F CB -0.356 38.480 39.000 -0.273 0.000 0.999 305 F HN -0.032 nan 8.300 nan 0.000 0.475 306 Y N 0.286 120.467 120.300 -0.198 0.000 2.165 306 Y HA -0.225 4.325 4.550 -0.001 0.000 0.286 306 Y C 2.287 177.919 175.900 -0.448 0.000 1.155 306 Y CA 1.200 59.108 58.100 -0.320 0.000 1.164 306 Y CB -1.352 37.000 38.460 -0.180 0.000 0.978 306 Y HN 0.090 nan 8.280 nan 0.000 0.513 307 L N -0.302 120.595 121.223 -0.543 0.000 2.017 307 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 307 L C 2.580 179.169 176.870 -0.469 0.000 1.073 307 L CA 1.880 56.327 54.840 -0.654 0.000 0.745 307 L CB -1.640 39.839 42.059 -0.967 0.000 0.894 307 L HN 0.205 nan 8.230 nan 0.000 0.432 308 A N -1.088 121.501 122.820 -0.385 0.000 1.908 308 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 308 A C 2.296 179.765 177.584 -0.191 0.000 1.181 308 A CA 1.821 53.700 52.037 -0.265 0.000 0.627 308 A CB -1.012 17.844 19.000 -0.241 0.000 0.818 308 A HN 0.409 nan 8.150 nan 0.000 0.445 309 F N 1.677 121.356 119.950 -0.452 0.000 2.075 309 F HA -0.046 4.481 4.527 -0.001 0.000 0.297 309 F C 1.505 177.298 175.800 -0.011 0.000 1.113 309 F CA 1.019 58.861 58.000 -0.263 0.000 1.218 309 F CB -0.811 37.899 39.000 -0.483 0.000 0.984 309 F HN 0.133 nan 8.300 nan 0.000 0.472 313 R N 1.631 121.572 120.500 -0.933 0.000 2.094 313 R HA -0.117 4.223 4.340 -0.001 0.000 0.239 313 R C 1.927 177.625 176.300 -1.003 0.000 1.137 313 R CA 2.871 58.228 56.100 -1.237 0.000 0.943 313 R CB -0.703 28.952 30.300 -1.075 0.000 0.850 313 R HN 0.583 nan 8.270 nan 0.000 0.433 314 I N 0.874 121.075 120.570 -0.615 0.000 2.264 314 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 314 I C 2.592 178.471 176.117 -0.397 0.000 1.111 314 I CA 1.339 62.381 61.300 -0.429 0.000 1.382 314 I CB -0.366 37.438 38.000 -0.327 0.000 1.060 314 I HN 0.357 nan 8.210 nan 0.000 0.418 315 A N 0.860 123.445 122.820 -0.393 0.000 1.898 315 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 315 A C 2.459 179.893 177.584 -0.251 0.000 1.181 315 A CA 1.758 53.636 52.037 -0.266 0.000 0.620 315 A CB -1.395 17.470 19.000 -0.226 0.000 0.819 315 A HN 0.444 nan 8.150 nan 0.000 0.442 316 G N 0.276 108.806 108.800 -0.450 0.000 2.459 316 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 316 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 316 G C 1.533 176.326 174.900 -0.180 0.000 1.183 316 G CA 1.207 46.140 45.100 -0.278 0.000 0.776 316 G HN 0.471 nan 8.290 nan 0.000 0.552 317 I N 0.482 120.770 120.570 -0.469 0.000 2.163 317 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 317 I C 2.705 178.781 176.117 -0.069 0.000 1.085 317 I CA 0.855 62.000 61.300 -0.257 0.000 1.347 317 I CB -0.246 37.540 38.000 -0.357 0.000 1.044 317 I HN 0.120 nan 8.210 nan 0.000 0.408 318 L N 0.001 121.174 121.223 -0.083 0.000 2.201 318 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 318 L C 2.558 179.456 176.870 0.046 0.000 1.105 318 L CA 0.909 55.753 54.840 0.006 0.000 0.775 318 L CB -0.461 41.609 42.059 0.017 0.000 0.913 318 L HN 0.293 nan 8.230 nan 0.000 0.440 319 Q N 0.423 120.261 119.800 0.063 0.000 2.230 319 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 319 Q C 2.091 178.135 176.000 0.073 0.000 0.963 319 Q CA 1.550 57.419 55.803 0.110 0.000 0.866 319 Q CB -0.332 28.555 28.738 0.249 0.000 0.931 319 Q HN 0.360 nan 8.270 nan 0.000 0.452 320 G N 0.700 109.550 108.800 0.083 0.000 2.446 320 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 320 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 320 G C 0.801 175.735 174.900 0.057 0.000 1.168 320 G CA 0.706 45.855 45.100 0.081 0.000 0.771 320 G HN 0.375 nan 8.290 nan 0.000 0.551 324 R N 0.802 121.311 120.500 0.014 0.000 2.115 324 R HA 0.099 4.439 4.340 -0.001 0.000 0.226 324 R C 1.750 178.058 176.300 0.012 0.000 1.100 324 R CA 1.532 57.641 56.100 0.015 0.000 0.980 324 R CB -0.064 30.249 30.300 0.022 0.000 0.875 324 R HN 0.032 nan 8.270 nan 0.000 0.445 325 V N 0.494 120.416 119.914 0.013 0.000 2.488 325 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 325 V C 2.279 178.377 176.094 0.007 0.000 1.046 325 V CA 1.144 63.450 62.300 0.011 0.000 1.053 325 V CB -0.214 31.617 31.823 0.013 0.000 0.679 325 V HN 0.120 nan 8.190 nan 0.000 0.458 326 V N 2.213 122.130 119.914 0.005 0.000 2.490 326 V HA -0.188 3.932 4.120 -0.001 0.000 0.250 326 V C 1.531 177.625 176.094 0.000 0.000 1.061 326 V CA 2.514 64.815 62.300 0.002 0.000 1.064 326 V CB -0.408 31.415 31.823 -0.001 0.000 0.670 326 V HN 0.935 nan 8.190 nan 0.000 0.461 327 D N -1.382 119.018 120.400 0.001 0.000 2.593 327 D HA 0.320 4.960 4.640 -0.001 0.000 0.241 327 D C 1.090 177.392 176.300 0.003 0.000 1.257 327 D CA 0.346 54.346 54.000 0.000 0.000 0.828 327 D CB -0.132 40.667 40.800 -0.002 0.000 1.049 327 D HN 0.429 nan 8.370 nan 0.000 0.490 328 G N 0.071 108.874 108.800 0.004 0.000 2.305 328 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.287 328 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.287 328 G C 0.937 175.842 174.900 0.007 0.000 1.036 328 G CA 0.897 46.000 45.100 0.005 0.000 0.887 328 G HN 0.372 nan 8.290 nan 0.000 0.505 329 T N -0.759 113.801 114.554 0.009 0.000 2.937 329 T HA 0.442 4.792 4.350 -0.001 0.000 0.260 329 T C 1.282 175.990 174.700 0.013 0.000 1.051 329 T CA 1.568 63.675 62.100 0.012 0.000 1.141 329 T CB 0.320 69.197 68.868 0.014 0.000 0.879 329 T HN 1.553 nan 8.240 nan 0.000 0.459 330 A N 1.311 124.139 122.820 0.014 0.000 2.466 330 A HA 0.587 4.906 4.320 -0.001 0.000 0.291 330 A C 1.009 178.599 177.584 0.010 0.000 1.234 330 A CA -0.543 51.502 52.037 0.014 0.000 0.752 330 A CB 0.906 19.918 19.000 0.019 0.000 1.153 330 A HN 0.207 nan 8.150 nan 0.000 0.458 331 S N 1.431 117.134 115.700 0.007 0.000 2.524 331 S HA 0.076 4.546 4.470 -0.001 0.000 0.216 331 S C 1.101 175.701 174.600 -0.000 0.000 0.987 331 S CA 0.678 58.880 58.200 0.003 0.000 0.909 331 S CB -0.343 62.858 63.200 0.001 0.000 0.781 331 S HN 1.303 nan 8.310 nan 0.000 0.521 332 S N 1.249 116.950 115.700 0.000 0.000 2.631 332 S HA 0.153 4.622 4.470 -0.001 0.000 0.311 332 S C 1.487 176.081 174.600 -0.009 0.000 1.254 332 S CA 0.275 58.473 58.200 -0.004 0.000 1.039 332 S CB 0.188 63.387 63.200 -0.001 0.000 0.753 332 S HN 0.743 nan 8.310 nan 0.000 0.494 333 A N 3.660 126.471 122.820 -0.016 0.000 1.902 333 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 333 A C 2.365 179.931 177.584 -0.030 0.000 1.181 333 A CA 1.955 53.978 52.037 -0.024 0.000 0.623 333 A CB -1.369 17.614 19.000 -0.029 0.000 0.818 333 A HN 1.016 nan 8.150 nan 0.000 0.443 334 Q N -0.608 119.175 119.800 -0.029 0.000 2.135 334 Q HA -0.101 4.239 4.340 -0.001 0.000 0.204 334 Q C 2.351 178.341 176.000 -0.016 0.000 0.981 334 Q CA 1.992 57.776 55.803 -0.032 0.000 0.856 334 Q CB -0.905 27.816 28.738 -0.027 0.000 0.902 334 Q HN 0.929 nan 8.270 nan 0.000 0.425 335 A N 1.143 123.960 122.820 -0.004 0.000 1.855 335 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 335 A C 2.218 179.807 177.584 0.009 0.000 1.191 335 A CA 1.624 53.667 52.037 0.010 0.000 0.613 335 A CB -0.770 18.238 19.000 0.013 0.000 0.829 335 A HN 0.854 nan 8.150 nan 0.000 0.442 336 L N -2.297 118.925 121.223 -0.001 0.000 2.465 336 L HA 0.165 4.504 4.340 -0.001 0.000 0.224 336 L C 1.881 178.744 176.870 -0.012 0.000 1.145 336 L CA 1.777 56.616 54.840 -0.001 0.000 0.834 336 L CB -1.225 40.832 42.059 -0.004 0.000 0.944 336 L HN 0.348 nan 8.230 nan 0.000 0.451 337 D N 1.282 121.664 120.400 -0.030 0.000 2.084 337 D HA 0.023 4.663 4.640 -0.001 0.000 0.196 337 D C 2.278 178.541 176.300 -0.061 0.000 0.985 337 D CA 1.518 55.480 54.000 -0.064 0.000 0.826 337 D CB -0.435 40.307 40.800 -0.096 0.000 0.978 337 D HN 0.595 nan 8.370 nan 0.000 0.456 338 A N 0.296 123.104 122.820 -0.019 0.000 2.015 338 A HA 0.337 4.657 4.320 -0.001 0.000 0.219 338 A C 2.691 180.336 177.584 0.102 0.000 1.163 338 A CA 2.021 54.099 52.037 0.069 0.000 0.646 338 A CB -0.808 18.255 19.000 0.104 0.000 0.806 338 A HN 0.578 nan 8.150 nan 0.000 0.448 339 G N -0.335 108.499 108.800 0.057 0.000 2.403 339 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 339 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 339 G C 1.579 176.515 174.900 0.058 0.000 1.154 339 G CA 0.819 45.953 45.100 0.057 0.000 0.784 339 G HN 0.546 nan 8.290 nan 0.000 0.538 340 K N 0.151 120.574 120.400 0.040 0.000 2.362 340 K HA -0.039 4.280 4.320 -0.001 0.000 0.200 340 K C 2.523 179.159 176.600 0.060 0.000 1.046 340 K CA 0.297 56.605 56.287 0.036 0.000 0.952 340 K CB 0.085 32.589 32.500 0.008 0.000 0.753 340 K HN 0.104 nan 8.250 nan 0.000 0.466 341 R N -0.282 120.279 120.500 0.102 0.000 2.310 341 R HA 0.174 4.514 4.340 -0.001 0.000 0.202 341 R C 1.965 178.357 176.300 0.153 0.000 0.933 341 R CA 0.606 56.822 56.100 0.193 0.000 1.054 341 R CB -0.566 29.998 30.300 0.440 0.000 0.985 341 R HN 0.333 nan 8.270 nan 0.000 0.489 342 A N 1.432 124.313 122.820 0.101 0.000 1.845 342 A HA -0.153 4.167 4.320 -0.001 0.000 0.215 342 A C 2.179 179.791 177.584 0.047 0.000 1.195 342 A CA 1.668 53.743 52.037 0.064 0.000 0.616 342 A CB -0.578 18.476 19.000 0.089 0.000 0.832 342 A HN 0.417 nan 8.150 nan 0.000 0.443 343 R N 0.144 120.681 120.500 0.062 0.000 2.097 343 R HA -0.085 4.255 4.340 -0.001 0.000 0.236 343 R C -1.398 174.926 176.300 0.040 0.000 1.135 343 R CA 1.349 57.478 56.100 0.049 0.000 0.934 343 R CB -1.591 28.741 30.300 0.053 0.000 0.846 343 R HN 0.353 nan 8.270 nan 0.000 0.431 350 W N 2.025 123.252 121.300 -0.121 0.000 2.342 350 W HA -0.045 4.614 4.660 -0.001 0.000 0.297 350 W C 1.778 178.160 176.519 -0.228 0.000 1.213 350 W CA 1.781 59.009 57.345 -0.194 0.000 1.251 350 W CB 0.300 29.675 29.460 -0.141 0.000 1.136 350 W HN 0.171 nan 8.180 nan 0.000 0.526 351 E N 0.049 120.076 120.200 -0.288 0.000 2.077 351 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 351 E C 1.706 177.999 176.600 -0.511 0.000 0.989 351 E CA 1.477 57.613 56.400 -0.441 0.000 0.800 351 E CB -1.162 28.379 29.700 -0.264 0.000 0.746 351 E HN 0.459 nan 8.360 nan 0.000 0.452 352 Y N 0.945 121.016 120.300 -0.383 0.000 2.242 352 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 352 Y C 2.429 178.015 175.900 -0.523 0.000 1.137 352 Y CA 0.982 58.860 58.100 -0.371 0.000 1.181 352 Y CB -0.440 37.826 38.460 -0.322 0.000 0.989 352 Y HN 0.031 nan 8.280 nan 0.000 0.527 353 A N 0.451 122.913 122.820 -0.597 0.000 1.908 353 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 353 A C 2.096 178.927 177.584 -1.254 0.000 1.181 353 A CA 1.995 53.324 52.037 -1.180 0.000 0.627 353 A CB -0.530 17.632 19.000 -1.397 0.000 0.818 353 A HN 0.416 nan 8.150 nan 0.000 0.445 354 K N -0.547 119.158 120.400 -1.160 0.000 2.362 354 K HA -0.041 4.278 4.320 -0.001 0.000 0.200 354 K C 1.283 177.588 176.600 -0.493 0.000 1.046 354 K CA 0.864 56.619 56.287 -0.887 0.000 0.952 354 K CB 0.041 31.985 32.500 -0.927 0.000 0.753 354 K HN 0.277 nan 8.250 nan 0.000 0.466 355 K N 0.282 120.428 120.400 -0.422 0.000 2.400 355 K HA 0.132 4.452 4.320 -0.001 0.000 0.194 355 K C 0.875 177.392 176.600 -0.139 0.000 1.033 355 K CA 0.110 56.248 56.287 -0.247 0.000 1.021 355 K CB 0.277 32.632 32.500 -0.241 0.000 0.808 355 K HN 0.055 nan 8.250 nan 0.000 0.505 356 A N 1.547 124.277 122.820 -0.151 0.000 2.310 356 A HA 0.095 4.415 4.320 -0.001 0.000 0.260 356 A C -0.007 177.619 177.584 0.069 0.000 1.112 356 A CA -0.364 51.681 52.037 0.014 0.000 0.804 356 A CB 0.248 19.329 19.000 0.135 0.000 1.081 356 A HN 0.041 nan 8.150 nan 0.000 0.499 357 K N 2.275 122.746 120.400 0.118 0.000 2.402 357 K HA 0.219 4.539 4.320 -0.001 0.000 0.279 357 K C 0.444 177.144 176.600 0.168 0.000 1.082 357 K CA 0.493 56.845 56.287 0.107 0.000 1.080 357 K CB -0.851 31.699 32.500 0.083 0.000 0.899 357 K HN 1.185 nan 8.250 nan 0.000 0.469 358 Q N 0.000 119.880 119.800 0.133 0.000 2.315 358 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 358 Q CA 0.000 55.907 55.803 0.174 0.000 1.022 358 Q CB 0.000 28.869 28.738 0.218 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481