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 3ch9_1_B DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.591 177.584 0.012 0.000 1.274 39 A CA 0.000 52.046 52.037 0.015 0.000 0.836 39 A CB 0.000 19.008 19.000 0.013 0.000 0.831 40 S N 0.186 115.897 115.700 0.018 0.000 2.552 40 S HA 0.792 5.262 4.470 0.001 0.000 0.272 40 S C -0.116 174.489 174.600 0.008 0.000 1.150 40 S CA -0.013 58.192 58.200 0.008 0.000 0.849 40 S CB 0.890 64.094 63.200 0.006 0.000 1.113 40 S HN 2.281 nan 8.310 nan 0.000 0.458 41 S N 0.904 116.597 115.700 -0.012 0.000 2.589 41 S HA 0.819 5.289 4.470 0.001 0.000 0.265 41 S C 0.712 175.278 174.600 -0.057 0.000 1.342 41 S CA 0.154 58.334 58.200 -0.033 0.000 1.005 41 S CB 0.291 63.459 63.200 -0.053 0.000 0.909 41 S HN 2.283 nan 8.310 nan 0.000 0.555 42 G N -0.304 108.433 108.800 -0.106 0.000 2.327 42 G HA2 0.375 4.336 3.960 0.001 0.000 0.291 42 G HA3 0.375 4.336 3.960 0.001 0.000 0.291 42 G C -1.929 172.855 174.900 -0.194 0.000 1.290 42 G CA -1.052 43.948 45.100 -0.167 0.000 0.857 42 G HN 0.610 nan 8.290 nan 0.000 0.520 43 Y N 0.868 121.219 120.300 0.086 0.000 2.304 43 Y HA 0.602 5.153 4.550 0.001 0.000 0.327 43 Y C 1.508 177.379 175.900 -0.049 0.000 1.209 43 Y CA -0.057 58.062 58.100 0.033 0.000 1.299 43 Y CB 0.816 39.340 38.460 0.106 0.000 1.249 43 Y HN 0.290 nan 8.280 nan 0.000 0.519 44 R N 0.704 121.194 120.500 -0.017 0.000 2.486 44 R HA 0.541 4.882 4.340 0.001 0.000 0.286 44 R C -0.613 175.558 176.300 -0.214 0.000 0.999 44 R CA -0.809 55.165 56.100 -0.210 0.000 0.993 44 R CB 1.523 31.527 30.300 -0.493 0.000 1.084 44 R HN 0.542 nan 8.270 nan 0.000 0.487 45 S N 2.003 117.541 115.700 -0.270 0.000 2.653 45 S HA 0.326 4.796 4.470 0.001 0.000 0.272 45 S C -0.869 173.778 174.600 0.078 0.000 1.221 45 S CA -0.637 57.509 58.200 -0.089 0.000 1.149 45 S CB 0.623 63.666 63.200 -0.262 0.000 1.029 45 S HN 0.304 nan 8.310 nan 0.000 0.481 46 V N 4.844 124.826 119.914 0.114 0.000 2.483 46 V HA 0.753 4.873 4.120 0.001 0.000 0.295 46 V C -0.135 176.143 176.094 0.308 0.000 1.035 46 V CA -0.653 61.745 62.300 0.164 0.000 0.896 46 V CB 1.631 33.492 31.823 0.064 0.000 0.986 46 V HN 0.583 nan 8.190 nan 0.000 0.447 47 V N 4.870 124.929 119.914 0.241 0.000 2.888 47 V HA 0.565 4.685 4.120 0.001 0.000 0.309 47 V C -1.639 174.516 176.094 0.102 0.000 1.114 47 V CA -0.552 61.921 62.300 0.288 0.000 0.940 47 V CB 2.308 34.297 31.823 0.276 0.000 1.021 47 V HN 0.751 nan 8.190 nan 0.000 0.426 48 Y N 5.178 125.542 120.300 0.107 0.000 2.308 48 Y HA 0.508 5.058 4.550 0.001 0.000 0.329 48 Y C -0.291 175.471 175.900 -0.231 0.000 1.111 48 Y CA 0.010 58.069 58.100 -0.067 0.000 1.179 48 Y CB 1.535 39.872 38.460 -0.205 0.000 1.201 48 Y HN 0.635 nan 8.280 nan 0.000 0.483 49 F N 5.062 124.905 119.950 -0.179 0.000 2.427 49 F HA 0.557 5.085 4.527 0.001 0.000 0.348 49 F C -0.746 174.749 175.800 -0.509 0.000 1.125 49 F CA -1.262 56.592 58.000 -0.244 0.000 0.989 49 F CB 0.604 39.569 39.000 -0.059 0.000 1.165 49 F HN 0.232 nan 8.300 nan 0.000 0.442 50 V N 4.262 123.380 119.914 -1.327 0.000 2.509 50 V HA 0.293 4.414 4.120 0.001 0.000 0.284 50 V C 0.788 176.105 176.094 -1.294 0.000 1.047 50 V CA -0.491 60.885 62.300 -1.540 0.000 0.952 50 V CB 1.230 31.638 31.823 -2.359 0.000 0.988 50 V HN 0.867 nan 8.190 nan 0.000 0.469 51 N N 4.112 122.318 118.700 -0.824 0.000 2.381 51 N HA -0.160 4.580 4.740 0.001 0.000 0.182 51 N C 1.108 176.580 175.510 -0.062 0.000 1.025 51 N CA 1.774 54.668 53.050 -0.260 0.000 0.888 51 N CB -0.672 37.754 38.487 -0.100 0.000 0.965 51 N HN 0.989 nan 8.380 nan 0.000 0.438 52 W N -1.330 119.933 121.300 -0.061 0.000 3.292 52 W HA 0.634 5.294 4.660 0.001 0.000 0.263 52 W C 1.494 177.981 176.519 -0.054 0.000 1.318 52 W CA -0.279 57.139 57.345 0.122 0.000 1.663 52 W CB -0.375 29.178 29.460 0.155 0.000 1.114 52 W HN 0.110 nan 8.180 nan 0.000 0.706 53 A N 2.186 124.688 122.820 -0.530 0.000 2.066 53 A HA -0.080 4.240 4.320 0.001 0.000 0.218 53 A C 1.920 179.355 177.584 -0.248 0.000 1.157 53 A CA 1.336 53.059 52.037 -0.524 0.000 0.670 53 A CB -0.967 17.538 19.000 -0.825 0.000 0.804 53 A HN 0.689 nan 8.150 nan 0.000 0.453 54 I N -4.428 116.011 120.570 -0.217 0.000 3.176 54 I HA -0.010 4.160 4.170 0.001 0.000 0.275 54 I C 1.506 177.490 176.117 -0.221 0.000 1.298 54 I CA 0.454 61.648 61.300 -0.177 0.000 1.445 54 I CB -0.323 37.553 38.000 -0.205 0.000 1.075 54 I HN 0.217 nan 8.210 nan 0.000 0.482 55 Y N 2.028 122.360 120.300 0.054 0.000 3.173 55 Y HA 0.394 4.945 4.550 0.001 0.000 0.210 55 Y C 2.631 178.525 175.900 -0.009 0.000 0.894 55 Y CA 1.046 59.187 58.100 0.067 0.000 0.986 55 Y CB -1.265 37.253 38.460 0.098 0.000 1.094 55 Y HN -0.090 nan 8.280 nan 0.000 0.463 56 G N -0.018 108.868 108.800 0.143 0.000 2.442 56 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 56 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 56 G C 1.494 176.238 174.900 -0.260 0.000 1.141 56 G CA 0.823 45.944 45.100 0.036 0.000 0.763 56 G HN 0.321 nan 8.290 nan 0.000 0.554 57 R N -0.266 119.824 120.500 -0.683 0.000 2.285 57 R HA -0.009 4.331 4.340 0.001 0.000 0.213 57 R C 1.037 177.249 176.300 -0.148 0.000 1.068 57 R CA 0.453 56.161 56.100 -0.654 0.000 1.004 57 R CB -0.252 29.580 30.300 -0.780 0.000 0.873 57 R HN 0.322 nan 8.270 nan 0.000 0.467 58 N N 1.082 119.748 118.700 -0.056 0.000 2.699 58 N HA -0.258 4.482 4.740 0.001 0.000 0.256 58 N C -1.494 174.068 175.510 0.088 0.000 0.993 58 N CA 0.810 53.886 53.050 0.044 0.000 0.759 58 N CB -1.159 37.378 38.487 0.084 0.000 0.906 58 N HN 0.465 nan 8.380 nan 0.000 0.541 59 H N 0.172 119.204 119.070 -0.064 0.000 2.658 59 H HA 0.627 5.184 4.556 0.001 0.000 0.337 59 H C -0.624 174.764 175.328 0.102 0.000 1.009 59 H CA -0.710 55.321 56.048 -0.028 0.000 1.231 59 H CB 0.632 30.306 29.762 -0.147 0.000 1.508 59 H HN 0.362 nan 8.280 nan 0.000 0.517 60 N N 5.144 123.706 118.700 -0.230 0.000 2.362 60 N HA 0.249 4.989 4.740 0.001 0.000 0.299 60 N C -2.130 173.133 175.510 -0.411 0.000 1.170 60 N CA -1.866 51.081 53.050 -0.172 0.000 0.825 60 N CB 1.833 40.171 38.487 -0.247 0.000 1.299 60 N HN 0.353 nan 8.380 nan 0.000 0.502 61 P HA -0.218 nan 4.420 nan 0.000 0.216 61 P C 0.612 177.639 177.300 -0.454 0.000 1.154 61 P CA 1.529 64.170 63.100 -0.765 0.000 0.865 61 P CB 0.186 31.406 31.700 -0.799 0.000 0.789 62 Q N -0.714 118.827 119.800 -0.432 0.000 2.308 62 Q HA -0.168 4.172 4.340 0.001 0.000 0.209 62 Q C 1.332 177.201 176.000 -0.218 0.000 0.985 62 Q CA 1.355 56.972 55.803 -0.310 0.000 0.881 62 Q CB -0.898 27.648 28.738 -0.321 0.000 0.917 62 Q HN 0.373 nan 8.270 nan 0.000 0.443 63 D N -0.529 119.729 120.400 -0.237 0.000 2.349 63 D HA 0.037 4.678 4.640 0.001 0.000 0.215 63 D C 0.007 176.284 176.300 -0.039 0.000 1.016 63 D CA 0.156 54.081 54.000 -0.126 0.000 0.870 63 D CB 0.161 40.891 40.800 -0.117 0.000 0.917 63 D HN 0.264 nan 8.370 nan 0.000 0.524 64 L N 2.593 123.772 121.223 -0.074 0.000 2.456 64 L HA 0.114 4.455 4.340 0.001 0.000 0.272 64 L C -1.679 175.189 176.870 -0.003 0.000 1.189 64 L CA -1.188 53.656 54.840 0.008 0.000 0.846 64 L CB 0.306 42.350 42.059 -0.025 0.000 1.111 64 L HN -0.191 nan 8.230 nan 0.000 0.475 65 P HA 0.028 nan 4.420 nan 0.000 0.231 65 P C 0.959 178.275 177.300 0.027 0.000 1.811 65 P CA -0.262 62.846 63.100 0.012 0.000 1.051 65 P CB 0.319 32.021 31.700 0.004 0.000 1.951 66 V N 0.998 120.917 119.914 0.008 0.000 2.453 66 V HA -0.265 3.856 4.120 0.001 0.000 0.252 66 V C 1.798 177.927 176.094 0.058 0.000 1.068 66 V CA 1.568 63.877 62.300 0.014 0.000 1.070 66 V CB -1.527 30.281 31.823 -0.025 0.000 0.664 66 V HN 0.233 nan 8.190 nan 0.000 0.461 67 E N 0.417 120.654 120.200 0.062 0.000 2.347 67 E HA -0.024 4.327 4.350 0.001 0.000 0.196 67 E C 1.960 178.680 176.600 0.201 0.000 1.008 67 E CA 0.660 57.117 56.400 0.096 0.000 0.852 67 E CB -0.142 29.587 29.700 0.049 0.000 0.783 67 E HN 0.617 nan 8.360 nan 0.000 0.505 68 R N 0.271 120.897 120.500 0.211 0.000 2.468 68 R HA 0.280 4.620 4.340 0.001 0.000 0.280 68 R C -0.150 176.369 176.300 0.366 0.000 0.963 68 R CA -0.021 56.293 56.100 0.356 0.000 1.083 68 R CB 0.446 30.861 30.300 0.191 0.000 1.200 68 R HN 0.034 nan 8.270 nan 0.000 0.541 69 L N -1.220 120.127 121.223 0.206 0.000 2.333 69 L HA 0.412 4.752 4.340 0.001 0.000 0.263 69 L C 1.126 177.941 176.870 -0.092 0.000 1.014 69 L CA -0.537 54.318 54.840 0.023 0.000 0.820 69 L CB 2.244 44.344 42.059 0.068 0.000 1.352 69 L HN -0.036 nan 8.230 nan 0.000 0.421 70 T N -4.430 110.035 114.554 -0.148 0.000 2.964 70 T HA 0.273 4.623 4.350 0.001 0.000 0.249 70 T C 0.173 174.763 174.700 -0.183 0.000 1.000 70 T CA 0.107 62.122 62.100 -0.140 0.000 0.992 70 T CB 0.101 68.900 68.868 -0.116 0.000 1.087 70 T HN 0.531 nan 8.240 nan 0.000 0.489 71 H N -0.300 118.766 119.070 -0.007 0.000 2.806 71 H HA 0.767 5.324 4.556 0.001 0.000 0.367 71 H C -1.494 173.864 175.328 0.049 0.000 1.136 71 H CA -0.742 55.343 56.048 0.061 0.000 1.178 71 H CB 2.276 32.126 29.762 0.146 0.000 1.718 71 H HN 0.053 nan 8.280 nan 0.000 0.540 72 V N 3.941 123.945 119.914 0.149 0.000 2.483 72 V HA 0.288 4.408 4.120 0.001 0.000 0.297 72 V C -0.610 175.524 176.094 0.066 0.000 1.027 72 V CA -0.669 61.687 62.300 0.094 0.000 0.855 72 V CB 1.535 33.395 31.823 0.061 0.000 0.995 72 V HN 0.528 nan 8.190 nan 0.000 0.424 73 L N 5.041 126.237 121.223 -0.044 0.000 2.272 73 L HA 0.473 4.813 4.340 0.001 0.000 0.289 73 L C -0.936 175.958 176.870 0.038 0.000 1.032 73 L CA -0.681 54.092 54.840 -0.112 0.000 0.810 73 L CB 1.208 42.942 42.059 -0.540 0.000 1.205 73 L HN 0.622 nan 8.230 nan 0.000 0.422 74 Y N 3.478 123.751 120.300 -0.044 0.000 2.425 74 Y HA 0.520 5.070 4.550 0.001 0.000 0.347 74 Y C 0.176 176.071 175.900 -0.007 0.000 0.976 74 Y CA -0.676 57.431 58.100 0.012 0.000 1.190 74 Y CB 0.983 39.456 38.460 0.022 0.000 1.136 74 Y HN 0.619 nan 8.280 nan 0.000 0.517 75 A N 6.238 128.789 122.820 -0.448 0.000 2.305 75 A HA 0.765 5.085 4.320 0.001 0.000 0.322 75 A C -1.672 175.625 177.584 -0.478 0.000 1.187 75 A CA -0.331 51.314 52.037 -0.654 0.000 0.825 75 A CB 0.363 18.497 19.000 -1.444 0.000 1.164 75 A HN 0.636 nan 8.150 nan 0.000 0.498 76 F N 0.137 120.201 119.950 0.190 0.000 2.599 76 F HA 0.684 5.211 4.527 0.001 0.000 0.311 76 F C 0.484 176.422 175.800 0.230 0.000 1.076 76 F CA -0.471 57.695 58.000 0.277 0.000 0.937 76 F CB 2.247 41.502 39.000 0.425 0.000 1.282 76 F HN 0.751 nan 8.300 nan 0.000 0.460 77 A N 1.854 124.889 122.820 0.359 0.000 2.306 77 A HA 0.679 4.999 4.320 0.001 0.000 0.330 77 A C -0.694 176.784 177.584 -0.176 0.000 1.146 77 A CA -0.475 51.582 52.037 0.033 0.000 0.827 77 A CB 0.978 19.974 19.000 -0.007 0.000 1.178 77 A HN 0.695 nan 8.150 nan 0.000 0.490 78 N N -0.501 117.765 118.700 -0.723 0.000 2.518 78 N HA 0.601 5.341 4.740 0.001 0.000 0.284 78 N C -1.455 173.580 175.510 -0.792 0.000 1.230 78 N CA -0.414 51.998 53.050 -1.063 0.000 0.941 78 N CB 1.799 39.258 38.487 -1.714 0.000 1.219 78 N HN 0.630 nan 8.380 nan 0.000 0.560 79 V N 1.066 120.631 119.914 -0.582 0.000 2.638 79 V HA 0.520 4.640 4.120 0.001 0.000 0.306 79 V C -0.863 175.146 176.094 -0.141 0.000 1.052 79 V CA -0.821 61.294 62.300 -0.308 0.000 0.885 79 V CB 1.320 32.956 31.823 -0.313 0.000 0.999 79 V HN 0.649 nan 8.190 nan 0.000 0.424 80 R N 7.848 128.365 120.500 0.028 0.000 2.316 80 R HA 0.276 4.617 4.340 0.001 0.000 0.314 80 R C -1.605 174.661 176.300 -0.056 0.000 1.069 80 R CA -1.302 54.799 56.100 0.001 0.000 0.959 80 R CB 1.046 31.334 30.300 -0.020 0.000 0.987 80 R HN 0.624 nan 8.270 nan 0.000 0.446 81 P HA -0.235 nan 4.420 nan 0.000 0.216 81 P C 0.605 177.874 177.300 -0.052 0.000 1.150 81 P CA 1.470 64.517 63.100 -0.089 0.000 0.837 81 P CB 0.316 31.960 31.700 -0.093 0.000 0.786 82 E N 0.157 120.333 120.200 -0.041 0.000 2.230 82 E HA -0.064 4.286 4.350 0.001 0.000 0.192 82 E C 1.562 178.152 176.600 -0.017 0.000 0.987 82 E CA 1.748 58.132 56.400 -0.028 0.000 0.841 82 E CB -1.334 28.348 29.700 -0.030 0.000 0.783 82 E HN 0.367 nan 8.360 nan 0.000 0.481 83 T N -4.163 110.381 114.554 -0.016 0.000 2.975 83 T HA 0.416 4.766 4.350 0.001 0.000 0.257 83 T C 1.496 176.211 174.700 0.025 0.000 1.003 83 T CA 0.651 62.749 62.100 -0.002 0.000 0.932 83 T CB 0.410 69.266 68.868 -0.019 0.000 1.087 83 T HN 0.318 nan 8.240 nan 0.000 0.512 84 G N 1.737 110.558 108.800 0.034 0.000 2.184 84 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 84 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 84 G C -0.146 174.796 174.900 0.070 0.000 0.975 84 G CA 0.361 45.527 45.100 0.110 0.000 0.642 84 G HN 0.934 nan 8.290 nan 0.000 0.536 85 E N 0.408 120.612 120.200 0.007 0.000 2.376 85 E HA 0.372 4.723 4.350 0.001 0.000 0.266 85 E C 0.075 176.650 176.600 -0.041 0.000 1.009 85 E CA -0.360 56.023 56.400 -0.028 0.000 0.902 85 E CB 0.655 30.336 29.700 -0.032 0.000 0.972 85 E HN 0.141 nan 8.360 nan 0.000 0.439 86 V N 6.349 126.163 119.914 -0.166 0.000 2.427 86 V HA 0.324 4.444 4.120 0.001 0.000 0.286 86 V C -0.776 175.317 176.094 -0.003 0.000 1.034 86 V CA -0.376 61.772 62.300 -0.254 0.000 0.893 86 V CB 0.394 31.867 31.823 -0.584 0.000 0.982 86 V HN 0.604 nan 8.190 nan 0.000 0.452 87 Y N 3.241 123.438 120.300 -0.171 0.000 2.562 87 Y HA 0.773 5.324 4.550 0.001 0.000 0.345 87 Y C -0.683 175.202 175.900 -0.024 0.000 1.045 87 Y CA -2.019 56.032 58.100 -0.082 0.000 1.028 87 Y CB 1.111 39.523 38.460 -0.080 0.000 1.297 87 Y HN 0.366 nan 8.280 nan 0.000 0.463 88 M N 2.030 121.711 119.600 0.135 0.000 2.245 88 M HA 0.184 4.664 4.480 0.001 0.000 0.330 88 M C 0.918 177.297 176.300 0.131 0.000 1.098 88 M CA 0.631 56.015 55.300 0.141 0.000 1.172 88 M CB 0.685 33.417 32.600 0.221 0.000 1.467 88 M HN 1.002 nan 8.290 nan 0.000 0.454 89 T N -3.521 111.120 114.554 0.146 0.000 3.023 89 T HA 0.158 4.509 4.350 0.001 0.000 0.253 89 T C 0.040 174.890 174.700 0.249 0.000 1.038 89 T CA -0.130 62.068 62.100 0.164 0.000 0.962 89 T CB 0.257 69.230 68.868 0.174 0.000 1.018 89 T HN 0.577 nan 8.240 nan 0.000 0.521 90 D N 1.532 122.101 120.400 0.281 0.000 2.328 90 D HA 0.244 4.884 4.640 0.001 0.000 0.243 90 D C 1.236 177.721 176.300 0.308 0.000 1.324 90 D CA 0.069 54.260 54.000 0.319 0.000 0.966 90 D CB 1.518 42.552 40.800 0.390 0.000 1.324 90 D HN 0.154 nan 8.370 nan 0.000 0.549 91 S N 2.971 118.839 115.700 0.279 0.000 2.387 91 S HA -0.177 4.294 4.470 0.001 0.000 0.230 91 S C 1.916 176.691 174.600 0.292 0.000 1.035 91 S CA 0.449 58.801 58.200 0.254 0.000 1.014 91 S CB -0.600 62.735 63.200 0.225 0.000 0.836 91 S HN 0.733 nan 8.310 nan 0.000 0.466 92 W N 2.343 123.741 121.300 0.164 0.000 2.379 92 W HA -0.036 4.624 4.660 0.001 0.000 0.307 92 W C 2.435 179.031 176.519 0.127 0.000 1.200 92 W CA 1.300 58.733 57.345 0.146 0.000 1.297 92 W CB -0.492 29.072 29.460 0.173 0.000 1.140 92 W HN 0.468 nan 8.180 nan 0.000 0.507 93 A N 0.526 123.432 122.820 0.142 0.000 1.930 93 A HA -0.151 4.170 4.320 0.001 0.000 0.215 93 A C 1.642 179.270 177.584 0.073 0.000 1.176 93 A CA 1.766 53.789 52.037 -0.024 0.000 0.632 93 A CB -0.867 18.211 19.000 0.130 0.000 0.819 93 A HN 0.220 nan 8.150 nan 0.000 0.445 94 D N 0.112 120.621 120.400 0.182 0.000 2.077 94 D HA -0.091 4.549 4.640 0.001 0.000 0.196 94 D C 1.757 178.067 176.300 0.015 0.000 0.986 94 D CA 2.049 56.160 54.000 0.185 0.000 0.829 94 D CB -0.204 40.742 40.800 0.243 0.000 0.983 94 D HN 0.681 nan 8.370 nan 0.000 0.453 95 I N -3.411 117.165 120.570 0.011 0.000 4.439 95 I HA 0.304 4.474 4.170 0.001 0.000 0.331 95 I C 1.117 177.260 176.117 0.043 0.000 1.345 95 I CA -0.079 61.190 61.300 -0.051 0.000 1.193 95 I CB 0.478 38.412 38.000 -0.110 0.000 1.221 95 I HN -0.232 nan 8.210 nan 0.000 0.429 96 E N 1.987 122.206 120.200 0.032 0.000 2.244 96 E HA 0.131 4.482 4.350 0.001 0.000 0.196 96 E C 0.618 177.095 176.600 -0.206 0.000 0.939 96 E CA -0.250 56.199 56.400 0.082 0.000 0.884 96 E CB 0.445 30.302 29.700 0.261 0.000 0.850 96 E HN 0.277 nan 8.360 nan 0.000 0.481 97 K N 1.498 121.393 120.400 -0.841 0.000 2.561 97 K HA -0.076 4.244 4.320 0.001 0.000 0.280 97 K C -0.835 175.380 176.600 -0.642 0.000 0.975 97 K CA 0.377 55.800 56.287 -1.441 0.000 1.024 97 K CB 0.331 31.805 32.500 -1.711 0.000 0.883 97 K HN -0.045 nan 8.250 nan 0.000 0.496 98 H N 2.007 120.656 119.070 -0.701 0.000 2.488 98 H HA 0.278 4.835 4.556 0.001 0.000 0.322 98 H C -1.170 173.849 175.328 -0.515 0.000 1.078 98 H CA -0.136 55.606 56.048 -0.509 0.000 1.260 98 H CB 0.434 29.934 29.762 -0.437 0.000 1.425 98 H HN 0.389 nan 8.280 nan 0.000 0.471 99 Y N 3.186 123.349 120.300 -0.229 0.000 2.567 99 Y HA 0.339 4.890 4.550 0.001 0.000 0.333 99 Y C -1.890 173.897 175.900 -0.188 0.000 1.106 99 Y CA -2.709 55.288 58.100 -0.172 0.000 1.157 99 Y CB 0.849 39.206 38.460 -0.172 0.000 1.277 99 Y HN 0.622 nan 8.280 nan 0.000 0.490 100 P HA 0.136 nan 4.420 nan 0.000 0.265 100 P C 0.453 177.720 177.300 -0.056 0.000 1.193 100 P CA 1.820 64.908 63.100 -0.019 0.000 0.765 100 P CB 0.440 32.139 31.700 -0.001 0.000 0.823 101 G N 1.688 110.434 108.800 -0.090 0.000 2.213 101 G HA2 -0.167 3.793 3.960 0.001 0.000 0.226 101 G HA3 -0.167 3.793 3.960 0.001 0.000 0.226 101 G C -0.278 174.541 174.900 -0.136 0.000 0.992 101 G CA -0.395 44.651 45.100 -0.091 0.000 0.632 101 G HN 0.515 nan 8.290 nan 0.000 0.511 102 D N 0.849 121.088 120.400 -0.268 0.000 2.225 102 D HA 0.636 5.277 4.640 0.001 0.000 0.248 102 D C 0.009 175.980 176.300 -0.549 0.000 1.096 102 D CA 0.520 54.240 54.000 -0.468 0.000 0.863 102 D CB 1.675 41.873 40.800 -1.004 0.000 1.156 102 D HN 0.219 nan 8.370 nan 0.000 0.450 103 S N 1.698 117.220 115.700 -0.297 0.000 2.549 103 S HA 0.300 4.771 4.470 0.001 0.000 0.280 103 S C -0.106 174.497 174.600 0.005 0.000 1.109 103 S CA -0.849 57.239 58.200 -0.186 0.000 0.905 103 S CB 0.564 63.739 63.200 -0.041 0.000 1.081 103 S HN 0.613 nan 8.310 nan 0.000 0.477 104 W N 1.888 123.234 121.300 0.076 0.000 2.800 104 W HA 0.015 4.675 4.660 0.001 0.000 0.249 104 W C 2.427 178.987 176.519 0.068 0.000 1.294 104 W CA 0.291 57.669 57.345 0.054 0.000 1.402 104 W CB 0.070 29.538 29.460 0.014 0.000 1.126 104 W HN 0.877 nan 8.180 nan 0.000 0.652 105 S N -0.512 115.348 115.700 0.267 0.000 2.440 105 S HA -0.149 4.321 4.470 0.001 0.000 0.238 105 S C 0.400 175.099 174.600 0.165 0.000 1.010 105 S CA 0.751 59.055 58.200 0.175 0.000 0.972 105 S CB -0.559 62.708 63.200 0.112 0.000 0.774 105 S HN 0.018 nan 8.310 nan 0.000 0.501 106 D N 3.515 124.043 120.400 0.212 0.000 2.450 106 D HA 0.196 4.837 4.640 0.001 0.000 0.247 106 D C 0.809 177.213 176.300 0.173 0.000 1.162 106 D CA 0.588 54.698 54.000 0.183 0.000 0.879 106 D CB 1.030 41.968 40.800 0.230 0.000 1.163 106 D HN 0.569 nan 8.370 nan 0.000 0.472 107 T N -0.739 113.882 114.554 0.112 0.000 2.816 107 T HA 0.549 4.900 4.350 0.001 0.000 0.282 107 T C 0.979 175.730 174.700 0.084 0.000 0.993 107 T CA -0.009 62.144 62.100 0.088 0.000 0.994 107 T CB 1.396 70.299 68.868 0.058 0.000 1.025 107 T HN 0.616 nan 8.240 nan 0.000 0.529 108 G N 1.497 110.334 108.800 0.063 0.000 2.539 108 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 108 G HA3 -0.224 3.736 3.960 0.001 0.000 0.256 108 G C -0.320 174.629 174.900 0.083 0.000 1.233 108 G CA 0.063 45.195 45.100 0.054 0.000 0.936 108 G HN 1.147 nan 8.290 nan 0.000 0.571 109 N N 1.819 120.569 118.700 0.084 0.000 2.437 109 N HA 0.453 5.193 4.740 0.001 0.000 0.259 109 N C -0.476 175.184 175.510 0.250 0.000 0.983 109 N CA -0.477 52.659 53.050 0.142 0.000 0.937 109 N CB 0.266 38.786 38.487 0.056 0.000 1.122 109 N HN 0.586 nan 8.380 nan 0.000 0.499 110 N N 1.232 120.113 118.700 0.302 0.000 2.381 110 N HA 0.411 5.151 4.740 0.001 0.000 0.294 110 N C -1.466 173.990 175.510 -0.091 0.000 1.216 110 N CA -0.553 52.589 53.050 0.153 0.000 0.803 110 N CB 2.439 40.997 38.487 0.118 0.000 1.372 110 N HN 0.213 nan 8.380 nan 0.000 0.500 111 V N 1.785 121.326 119.914 -0.621 0.000 2.487 111 V HA 0.514 4.634 4.120 0.001 0.000 0.298 111 V C -1.293 174.254 176.094 -0.913 0.000 1.028 111 V CA -0.178 61.643 62.300 -0.798 0.000 0.860 111 V CB 0.521 31.654 31.823 -1.150 0.000 0.991 111 V HN 0.624 nan 8.190 nan 0.000 0.427 112 Y N 4.361 124.537 120.300 -0.207 0.000 3.326 112 Y HA 0.862 5.413 4.550 0.001 0.000 0.306 112 Y C 1.362 177.158 175.900 -0.173 0.000 1.652 112 Y CA 0.242 58.238 58.100 -0.172 0.000 0.810 112 Y CB -0.232 38.148 38.460 -0.133 0.000 1.269 112 Y HN 0.959 nan 8.280 nan 0.000 0.744 113 G N 0.095 108.915 108.800 0.034 0.000 2.598 113 G HA2 -0.284 3.676 3.960 0.001 0.000 0.269 113 G HA3 -0.284 3.676 3.960 0.001 0.000 0.269 113 G C 0.835 175.761 174.900 0.044 0.000 1.289 113 G CA -0.073 45.000 45.100 -0.045 0.000 0.926 113 G HN 0.819 nan 8.290 nan 0.000 0.567 114 C N 0.019 119.323 119.300 0.006 0.000 2.435 114 C HA 0.005 4.465 4.460 0.001 0.000 0.279 114 C C 3.015 177.821 174.990 -0.308 0.000 1.321 114 C CA 1.095 60.040 59.018 -0.121 0.000 1.752 114 C CB -1.391 26.362 27.740 0.021 0.000 1.959 114 C HN 0.525 nan 8.230 nan 0.000 0.500 115 I N 1.726 122.102 120.570 -0.323 0.000 2.208 115 I HA -0.206 3.965 4.170 0.001 0.000 0.245 115 I C 2.534 178.445 176.117 -0.345 0.000 1.097 115 I CA 1.739 62.791 61.300 -0.412 0.000 1.363 115 I CB -1.252 36.500 38.000 -0.413 0.000 1.051 115 I HN 0.484 nan 8.210 nan 0.000 0.413 116 K N 0.452 120.676 120.400 -0.293 0.000 2.062 116 K HA -0.176 4.144 4.320 0.001 0.000 0.205 116 K C 2.110 178.598 176.600 -0.187 0.000 1.051 116 K CA 1.027 57.162 56.287 -0.255 0.000 0.941 116 K CB 0.094 32.430 32.500 -0.274 0.000 0.719 116 K HN 0.187 nan 8.250 nan 0.000 0.440 117 Q N 0.862 120.524 119.800 -0.229 0.000 2.124 117 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 117 Q C 2.246 178.078 176.000 -0.281 0.000 0.977 117 Q CA 1.279 56.908 55.803 -0.290 0.000 0.850 117 Q CB -0.266 28.204 28.738 -0.445 0.000 0.901 117 Q HN 0.397 nan 8.270 nan 0.000 0.429 118 L N -0.817 120.225 121.223 -0.302 0.000 2.027 118 L HA -0.203 4.137 4.340 0.001 0.000 0.206 118 L C 2.402 179.158 176.870 -0.190 0.000 1.074 118 L CA 1.342 56.019 54.840 -0.272 0.000 0.745 118 L CB -0.650 41.233 42.059 -0.293 0.000 0.898 118 L HN 0.158 nan 8.230 nan 0.000 0.433 119 Y N 0.755 120.894 120.300 -0.269 0.000 2.151 119 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 119 Y C 2.382 178.186 175.900 -0.161 0.000 1.166 119 Y CA 1.565 59.534 58.100 -0.217 0.000 1.163 119 Y CB -0.191 38.118 38.460 -0.252 0.000 0.974 119 Y HN 0.017 nan 8.280 nan 0.000 0.511 120 L N -0.610 120.567 121.223 -0.076 0.000 2.042 120 L HA -0.283 4.058 4.340 0.001 0.000 0.210 120 L C 2.435 179.192 176.870 -0.188 0.000 1.076 120 L CA 1.334 56.104 54.840 -0.116 0.000 0.749 120 L CB -0.698 41.298 42.059 -0.104 0.000 0.893 120 L HN 0.325 nan 8.230 nan 0.000 0.432 121 L N -0.394 120.710 121.223 -0.198 0.000 2.046 121 L HA -0.232 4.108 4.340 0.001 0.000 0.208 121 L C 2.635 179.397 176.870 -0.181 0.000 1.077 121 L CA 1.402 56.137 54.840 -0.176 0.000 0.747 121 L CB -0.504 41.449 42.059 -0.175 0.000 0.896 121 L HN 0.247 nan 8.230 nan 0.000 0.432 122 K N 0.248 120.503 120.400 -0.242 0.000 2.057 122 K HA -0.189 4.132 4.320 0.001 0.000 0.207 122 K C 2.146 178.591 176.600 -0.259 0.000 1.049 122 K CA 1.331 57.468 56.287 -0.251 0.000 0.931 122 K CB -0.062 32.237 32.500 -0.334 0.000 0.714 122 K HN 0.266 nan 8.250 nan 0.000 0.440 123 K N 0.782 120.980 120.400 -0.337 0.000 2.057 123 K HA -0.183 4.137 4.320 0.001 0.000 0.207 123 K C 2.123 178.644 176.600 -0.132 0.000 1.049 123 K CA 1.467 57.614 56.287 -0.232 0.000 0.931 123 K CB -0.003 32.381 32.500 -0.194 0.000 0.714 123 K HN 0.159 nan 8.250 nan 0.000 0.440 124 Q N 0.103 119.829 119.800 -0.123 0.000 2.378 124 Q HA 0.038 4.379 4.340 0.001 0.000 0.205 124 Q C -0.314 175.647 176.000 -0.066 0.000 0.954 124 Q CA 0.599 56.352 55.803 -0.083 0.000 0.901 124 Q CB 0.392 29.080 28.738 -0.082 0.000 0.981 124 Q HN 0.235 nan 8.270 nan 0.000 0.483 125 N N 0.259 118.914 118.700 -0.074 0.000 2.640 125 N HA 0.167 4.908 4.740 0.001 0.000 0.262 125 N C -0.400 175.080 175.510 -0.051 0.000 1.174 125 N CA -0.277 52.746 53.050 -0.046 0.000 0.791 125 N CB 1.126 39.592 38.487 -0.035 0.000 1.279 125 N HN -0.044 nan 8.380 nan 0.000 0.535 126 R N 0.600 121.076 120.500 -0.040 0.000 2.293 126 R HA -0.053 4.288 4.340 0.001 0.000 0.219 126 R C 1.071 177.357 176.300 -0.023 0.000 1.091 126 R CA 0.681 56.759 56.100 -0.036 0.000 1.004 126 R CB -0.463 29.822 30.300 -0.026 0.000 0.865 126 R HN 0.498 nan 8.270 nan 0.000 0.469 127 N N 0.150 118.843 118.700 -0.012 0.000 2.280 127 N HA -0.025 4.716 4.740 0.001 0.000 0.192 127 N C -0.497 174.984 175.510 -0.048 0.000 1.109 127 N CA -0.031 53.015 53.050 -0.006 0.000 0.855 127 N CB 0.264 38.777 38.487 0.043 0.000 0.974 127 N HN -0.023 nan 8.380 nan 0.000 0.482 128 L N 1.319 122.509 121.223 -0.055 0.000 2.268 128 L HA 0.405 4.746 4.340 0.001 0.000 0.289 128 L C -0.725 176.088 176.870 -0.094 0.000 1.064 128 L CA -0.403 54.387 54.840 -0.083 0.000 0.824 128 L CB 0.308 42.334 42.059 -0.055 0.000 1.202 128 L HN -0.154 nan 8.230 nan 0.000 0.433 129 K N 3.027 123.329 120.400 -0.163 0.000 2.098 129 K HA 0.666 4.987 4.320 0.001 0.000 0.261 129 K C -1.090 175.519 176.600 0.015 0.000 0.987 129 K CA -0.369 55.873 56.287 -0.074 0.000 0.916 129 K CB 1.792 34.216 32.500 -0.126 0.000 1.039 129 K HN 0.369 nan 8.250 nan 0.000 0.455 130 V N 3.997 123.974 119.914 0.105 0.000 2.443 130 V HA 0.391 4.511 4.120 0.001 0.000 0.293 130 V C -1.036 175.184 176.094 0.210 0.000 1.021 130 V CA -0.925 61.465 62.300 0.148 0.000 0.848 130 V CB 1.090 33.002 31.823 0.149 0.000 0.998 130 V HN 0.449 nan 8.190 nan 0.000 0.424 131 L N 4.763 126.046 121.223 0.099 0.000 2.322 131 L HA 0.639 4.980 4.340 0.001 0.000 0.269 131 L C -0.428 176.254 176.870 -0.312 0.000 1.012 131 L CA -0.607 54.209 54.840 -0.041 0.000 0.815 131 L CB 1.601 43.671 42.059 0.019 0.000 1.295 131 L HN 0.566 nan 8.230 nan 0.000 0.438 132 L N 0.694 121.551 121.223 -0.609 0.000 2.275 132 L HA 0.573 4.913 4.340 0.001 0.000 0.288 132 L C 0.067 176.869 176.870 -0.113 0.000 1.046 132 L CA 0.436 54.894 54.840 -0.637 0.000 0.805 132 L CB 1.369 42.871 42.059 -0.929 0.000 1.193 132 L HN 0.580 nan 8.230 nan 0.000 0.426 133 S N 5.669 121.429 115.700 0.101 0.000 2.457 133 S HA 0.641 5.111 4.470 0.001 0.000 0.289 133 S C -0.367 174.515 174.600 0.471 0.000 1.163 133 S CA -0.606 57.810 58.200 0.359 0.000 1.078 133 S CB 0.139 63.693 63.200 0.590 0.000 0.987 133 S HN 0.549 nan 8.310 nan 0.000 0.482 134 I N 4.962 125.788 120.570 0.427 0.000 2.362 134 I HA 0.627 4.797 4.170 0.001 0.000 0.289 134 I C 0.936 177.308 176.117 0.425 0.000 0.994 134 I CA -0.147 61.376 61.300 0.372 0.000 1.158 134 I CB 1.149 39.348 38.000 0.332 0.000 1.315 134 I HN 0.950 nan 8.210 nan 0.000 0.451 135 G N 4.260 113.190 108.800 0.216 0.000 2.541 135 G HA2 0.343 4.304 3.960 0.001 0.000 0.208 135 G HA3 0.343 4.304 3.960 0.001 0.000 0.208 135 G C -0.018 174.477 174.900 -0.675 0.000 1.191 135 G CA 0.061 45.181 45.100 0.033 0.000 1.217 135 G HN 1.522 nan 8.290 nan 0.000 0.566 136 G N -2.377 105.951 108.800 -0.787 0.000 2.592 136 G HA2 0.140 4.100 3.960 0.001 0.000 0.684 136 G HA3 0.140 4.100 3.960 0.001 0.000 0.684 136 G C 0.642 175.274 174.900 -0.446 0.000 1.291 136 G CA 0.457 44.863 45.100 -1.157 0.000 0.891 136 G HN 1.869 nan 8.290 nan 0.000 0.544 137 W N 0.161 121.189 121.300 -0.454 0.000 2.355 137 W HA -0.110 4.551 4.660 0.001 0.000 0.309 137 W C 2.351 178.690 176.519 -0.299 0.000 1.206 137 W CA 2.753 59.901 57.345 -0.327 0.000 1.284 137 W CB -0.867 28.432 29.460 -0.268 0.000 1.145 137 W HN 0.649 nan 8.180 nan 0.000 0.502 138 T N 0.418 114.921 114.554 -0.085 0.000 2.746 138 T HA -0.246 4.104 4.350 0.001 0.000 0.267 138 T C 1.382 175.975 174.700 -0.178 0.000 1.039 138 T CA 1.833 63.824 62.100 -0.181 0.000 1.142 138 T CB -0.640 67.975 68.868 -0.421 0.000 0.866 138 T HN 0.046 nan 8.240 nan 0.000 0.444 139 Y N 1.106 121.282 120.300 -0.207 0.000 2.523 139 Y HA 0.278 4.828 4.550 0.001 0.000 0.279 139 Y C 2.704 178.363 175.900 -0.402 0.000 1.139 139 Y CA -0.891 57.032 58.100 -0.295 0.000 1.296 139 Y CB -0.890 37.364 38.460 -0.343 0.000 1.045 139 Y HN 0.108 nan 8.280 nan 0.000 0.538 140 S N 0.700 116.280 115.700 -0.201 0.000 2.440 140 S HA -0.132 4.339 4.470 0.001 0.000 0.240 140 S C -0.666 173.785 174.600 -0.249 0.000 1.014 140 S CA 1.262 59.352 58.200 -0.183 0.000 0.980 140 S CB -0.977 62.128 63.200 -0.160 0.000 0.775 140 S HN 0.366 nan 8.310 nan 0.000 0.499 141 P HA 0.046 nan 4.420 nan 0.000 0.230 141 P C 0.672 177.837 177.300 -0.225 0.000 1.158 141 P CA 0.711 63.707 63.100 -0.174 0.000 0.769 141 P CB -0.055 31.574 31.700 -0.118 0.000 0.807 142 N N -1.753 116.742 118.700 -0.341 0.000 2.422 142 N HA 0.032 4.772 4.740 0.001 0.000 0.181 142 N C 1.171 176.381 175.510 -0.501 0.000 1.080 142 N CA 0.532 53.358 53.050 -0.373 0.000 0.893 142 N CB -0.536 37.720 38.487 -0.384 0.000 0.973 142 N HN 0.157 nan 8.380 nan 0.000 0.456 143 F N 1.941 121.498 119.950 -0.654 0.000 2.084 143 F HA -0.019 4.508 4.527 0.001 0.000 0.296 143 F C 2.467 177.708 175.800 -0.930 0.000 1.111 143 F CA 0.871 58.197 58.000 -1.124 0.000 1.224 143 F CB -0.933 36.581 39.000 -2.477 0.000 0.991 143 F HN -0.005 nan 8.300 nan 0.000 0.471 144 A N 0.906 123.469 122.820 -0.428 0.000 1.869 144 A HA -0.203 4.118 4.320 0.001 0.000 0.218 144 A C 0.018 177.577 177.584 -0.043 0.000 1.203 144 A CA 2.291 54.309 52.037 -0.033 0.000 0.638 144 A CB -2.293 16.781 19.000 0.125 0.000 0.831 144 A HN 0.289 nan 8.150 nan 0.000 0.450 145 P HA -0.127 nan 4.420 nan 0.000 0.216 145 P C 1.620 178.892 177.300 -0.047 0.000 1.153 145 P CA 1.975 65.048 63.100 -0.045 0.000 0.848 145 P CB -0.243 31.424 31.700 -0.055 0.000 0.787 146 A N 0.735 123.503 122.820 -0.088 0.000 1.940 146 A HA -0.041 4.280 4.320 0.001 0.000 0.219 146 A C 2.343 179.921 177.584 -0.010 0.000 1.176 146 A CA 2.145 54.157 52.037 -0.040 0.000 0.631 146 A CB -1.439 17.536 19.000 -0.042 0.000 0.814 146 A HN 0.271 nan 8.150 nan 0.000 0.446 147 A N -0.080 122.713 122.820 -0.045 0.000 2.275 147 A HA 0.285 4.605 4.320 0.001 0.000 0.212 147 A C 2.029 179.644 177.584 0.053 0.000 1.201 147 A CA 1.068 53.106 52.037 0.002 0.000 0.843 147 A CB -0.597 18.413 19.000 0.016 0.000 0.873 147 A HN 0.815 nan 8.150 nan 0.000 0.492 148 S N -0.181 115.544 115.700 0.042 0.000 2.453 148 S HA -0.012 4.458 4.470 0.001 0.000 0.231 148 S C 1.065 175.692 174.600 0.045 0.000 1.005 148 S CA 0.964 59.196 58.200 0.052 0.000 0.949 148 S CB -0.740 62.484 63.200 0.040 0.000 0.774 148 S HN 0.745 nan 8.310 nan 0.000 0.510 149 T N -1.531 113.047 114.554 0.039 0.000 2.932 149 T HA 0.493 4.843 4.350 0.001 0.000 0.289 149 T C 0.284 175.010 174.700 0.044 0.000 1.039 149 T CA -0.323 61.800 62.100 0.038 0.000 1.024 149 T CB 1.774 70.660 68.868 0.031 0.000 1.090 149 T HN -0.000 nan 8.240 nan 0.000 0.496 150 D N 1.333 121.758 120.400 0.043 0.000 2.117 150 D HA -0.034 4.606 4.640 0.001 0.000 0.198 150 D C 2.212 178.542 176.300 0.051 0.000 0.982 150 D CA 1.660 55.688 54.000 0.047 0.000 0.828 150 D CB -0.353 40.472 40.800 0.042 0.000 0.967 150 D HN 0.716 nan 8.370 nan 0.000 0.464 151 A N 0.055 122.902 122.820 0.045 0.000 1.898 151 A HA 0.063 4.383 4.320 0.001 0.000 0.216 151 A C 2.361 179.980 177.584 0.058 0.000 1.181 151 A CA 1.859 53.923 52.037 0.046 0.000 0.620 151 A CB -1.353 17.667 19.000 0.034 0.000 0.819 151 A HN 0.368 nan 8.150 nan 0.000 0.442 152 G N -0.271 108.562 108.800 0.056 0.000 2.459 152 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 152 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 152 G C 1.753 176.721 174.900 0.114 0.000 1.183 152 G CA 0.950 46.093 45.100 0.072 0.000 0.776 152 G HN 0.571 nan 8.290 nan 0.000 0.552 153 R N 0.482 121.034 120.500 0.088 0.000 2.083 153 R HA -0.062 4.278 4.340 0.001 0.000 0.237 153 R C 2.651 179.034 176.300 0.139 0.000 1.137 153 R CA 1.551 57.704 56.100 0.088 0.000 0.951 153 R CB -0.300 30.031 30.300 0.052 0.000 0.851 153 R HN 0.322 nan 8.270 nan 0.000 0.434 154 K N 0.090 120.557 120.400 0.111 0.000 2.148 154 K HA -0.121 4.200 4.320 0.001 0.000 0.204 154 K C 1.824 178.500 176.600 0.127 0.000 1.050 154 K CA 1.292 57.646 56.287 0.111 0.000 0.942 154 K CB -0.165 32.383 32.500 0.080 0.000 0.724 154 K HN 0.068 nan 8.250 nan 0.000 0.446 155 N N 0.716 119.490 118.700 0.124 0.000 2.250 155 N HA -0.132 4.609 4.740 0.001 0.000 0.181 155 N C 1.481 177.077 175.510 0.142 0.000 1.017 155 N CA 0.674 53.786 53.050 0.104 0.000 0.866 155 N CB -0.121 38.410 38.487 0.073 0.000 0.985 155 N HN 0.067 nan 8.380 nan 0.000 0.429 156 F N 1.277 121.246 119.950 0.032 0.000 2.069 156 F HA -0.076 4.452 4.527 0.001 0.000 0.298 156 F C 2.155 177.984 175.800 0.048 0.000 1.113 156 F CA 1.737 59.760 58.000 0.038 0.000 1.214 156 F CB -0.878 38.151 39.000 0.049 0.000 0.978 156 F HN 0.100 nan 8.300 nan 0.000 0.474 157 A N 0.179 123.271 122.820 0.453 0.000 1.908 157 A HA -0.265 4.056 4.320 0.001 0.000 0.218 157 A C 2.357 180.028 177.584 0.146 0.000 1.181 157 A CA 2.047 54.268 52.037 0.307 0.000 0.627 157 A CB -0.946 18.188 19.000 0.223 0.000 0.818 157 A HN 0.507 nan 8.150 nan 0.000 0.445 158 K N -0.531 119.935 120.400 0.109 0.000 2.026 158 K HA -0.161 4.160 4.320 0.001 0.000 0.208 158 K C 2.202 178.811 176.600 0.015 0.000 1.048 158 K CA 2.085 58.407 56.287 0.060 0.000 0.929 158 K CB -0.392 32.141 32.500 0.055 0.000 0.713 158 K HN 0.636 nan 8.250 nan 0.000 0.439 159 T N -1.175 113.375 114.554 -0.007 0.000 2.821 159 T HA -0.030 4.320 4.350 0.001 0.000 0.267 159 T C 2.065 176.718 174.700 -0.078 0.000 1.046 159 T CA 1.022 63.093 62.100 -0.047 0.000 1.139 159 T CB -0.397 68.431 68.868 -0.067 0.000 0.871 159 T HN 0.261 nan 8.240 nan 0.000 0.454 160 A N 1.206 123.954 122.820 -0.120 0.000 1.902 160 A HA 0.084 4.404 4.320 0.001 0.000 0.217 160 A C 2.611 180.162 177.584 -0.055 0.000 1.181 160 A CA 1.515 53.481 52.037 -0.118 0.000 0.623 160 A CB -1.028 17.893 19.000 -0.132 0.000 0.818 160 A HN 0.418 nan 8.150 nan 0.000 0.443 161 V N 0.176 120.062 119.914 -0.048 0.000 2.515 161 V HA -0.200 3.921 4.120 0.001 0.000 0.250 161 V C 2.493 178.475 176.094 -0.187 0.000 1.058 161 V CA 2.241 64.468 62.300 -0.123 0.000 1.064 161 V CB -0.629 31.147 31.823 -0.078 0.000 0.675 161 V HN 0.614 nan 8.190 nan 0.000 0.461 162 K N 0.781 121.119 120.400 -0.103 0.000 2.063 162 K HA -0.139 4.182 4.320 0.001 0.000 0.208 162 K C 1.897 178.446 176.600 -0.085 0.000 1.048 162 K CA 1.696 57.928 56.287 -0.092 0.000 0.928 162 K CB -0.551 31.922 32.500 -0.044 0.000 0.713 162 K HN 0.416 nan 8.250 nan 0.000 0.442 163 L N 0.216 121.418 121.223 -0.034 0.000 2.046 163 L HA -0.145 4.195 4.340 0.001 0.000 0.208 163 L C 2.471 179.353 176.870 0.021 0.000 1.077 163 L CA 1.212 56.076 54.840 0.040 0.000 0.747 163 L CB -0.487 41.646 42.059 0.123 0.000 0.896 163 L HN 0.260 nan 8.230 nan 0.000 0.432 164 L N 0.102 121.330 121.223 0.008 0.000 2.017 164 L HA -0.280 4.061 4.340 0.001 0.000 0.208 164 L C 2.865 179.573 176.870 -0.270 0.000 1.073 164 L CA 1.745 56.556 54.840 -0.050 0.000 0.745 164 L CB -0.318 41.641 42.059 -0.167 0.000 0.894 164 L HN 0.411 nan 8.230 nan 0.000 0.432 165 Q N -1.287 118.294 119.800 -0.364 0.000 2.170 165 Q HA -0.225 4.115 4.340 0.001 0.000 0.203 165 Q C 1.294 177.255 176.000 -0.065 0.000 0.976 165 Q CA 1.854 57.501 55.803 -0.259 0.000 0.858 165 Q CB -0.293 28.224 28.738 -0.369 0.000 0.907 165 Q HN 0.499 nan 8.270 nan 0.000 0.433 166 D N 0.882 121.202 120.400 -0.133 0.000 2.201 166 D HA 0.049 4.689 4.640 0.001 0.000 0.209 166 D C 1.772 177.973 176.300 -0.164 0.000 0.961 166 D CA 0.799 54.748 54.000 -0.086 0.000 0.861 166 D CB 0.206 40.990 40.800 -0.028 0.000 0.997 166 D HN 0.296 nan 8.370 nan 0.000 0.486 167 L N -0.338 120.652 121.223 -0.389 0.000 2.592 167 L HA 0.285 4.626 4.340 0.001 0.000 0.227 167 L C 0.987 177.199 176.870 -1.096 0.000 1.127 167 L CA 0.123 54.543 54.840 -0.699 0.000 0.884 167 L CB 0.113 41.713 42.059 -0.765 0.000 1.065 167 L HN 0.021 nan 8.230 nan 0.000 0.457 168 G N 0.340 108.391 108.800 -1.248 0.000 2.248 168 G HA2 -0.272 3.689 3.960 0.001 0.000 0.263 168 G HA3 -0.272 3.689 3.960 0.001 0.000 0.263 168 G C -0.187 174.159 174.900 -0.924 0.000 1.082 168 G CA -0.421 43.642 45.100 -1.728 0.000 0.863 168 G HN 0.087 nan 8.290 nan 0.000 0.495 169 F N -0.021 119.700 119.950 -0.381 0.000 2.377 169 F HA 0.450 4.977 4.527 0.001 0.000 0.328 169 F C 1.302 177.152 175.800 0.083 0.000 1.094 169 F CA -1.298 56.640 58.000 -0.103 0.000 1.093 169 F CB 0.912 39.847 39.000 -0.107 0.000 1.214 169 F HN 0.042 nan 8.300 nan 0.000 0.518 170 D N 0.638 121.270 120.400 0.387 0.000 2.339 170 D HA 0.279 4.919 4.640 0.001 0.000 0.217 170 D C 0.838 177.391 176.300 0.422 0.000 1.050 170 D CA 0.556 54.833 54.000 0.461 0.000 0.856 170 D CB 0.740 41.742 40.800 0.337 0.000 0.922 170 D HN 0.684 nan 8.370 nan 0.000 0.518 171 G N 0.018 108.960 108.800 0.237 0.000 2.317 171 G HA2 0.380 4.341 3.960 0.001 0.000 0.293 171 G HA3 0.380 4.341 3.960 0.001 0.000 0.293 171 G C -2.022 172.902 174.900 0.040 0.000 1.287 171 G CA -0.871 44.316 45.100 0.145 0.000 0.850 171 G HN 0.032 nan 8.290 nan 0.000 0.515 172 L N 0.093 121.330 121.223 0.024 0.000 2.401 172 L HA 0.662 5.002 4.340 0.001 0.000 0.266 172 L C -1.309 175.577 176.870 0.026 0.000 0.991 172 L CA -0.837 54.010 54.840 0.012 0.000 0.818 172 L CB 2.506 44.604 42.059 0.065 0.000 1.321 172 L HN 0.671 nan 8.230 nan 0.000 0.413 173 D N 2.177 122.618 120.400 0.069 0.000 2.505 173 D HA 0.528 5.168 4.640 0.001 0.000 0.249 173 D C -1.130 175.304 176.300 0.224 0.000 1.082 173 D CA -0.363 53.701 54.000 0.106 0.000 0.839 173 D CB 1.391 42.272 40.800 0.136 0.000 1.317 173 D HN 0.139 nan 8.370 nan 0.000 0.497 174 I N 3.236 123.934 120.570 0.213 0.000 2.339 174 I HA 0.269 4.439 4.170 0.001 0.000 0.290 174 I C -0.314 175.944 176.117 0.235 0.000 0.994 174 I CA -0.759 60.699 61.300 0.263 0.000 1.191 174 I CB 1.136 39.283 38.000 0.245 0.000 1.343 174 I HN 0.460 nan 8.210 nan 0.000 0.458 175 D N 7.243 127.787 120.400 0.240 0.000 2.460 175 D HA 0.102 4.742 4.640 0.001 0.000 0.268 175 D C -1.182 175.148 176.300 0.051 0.000 1.153 175 D CA -0.274 53.835 54.000 0.181 0.000 0.929 175 D CB 0.463 41.421 40.800 0.264 0.000 1.015 175 D HN 0.371 nan 8.370 nan 0.000 0.502 176 W N 3.888 124.936 121.300 -0.420 0.000 2.291 176 W HA 0.416 5.077 4.660 0.001 0.000 0.312 176 W C -0.944 175.304 176.519 -0.451 0.000 1.061 176 W CA -1.054 55.867 57.345 -0.707 0.000 1.296 176 W CB 0.486 29.044 29.460 -1.503 0.000 1.223 176 W HN 0.262 nan 8.180 nan 0.000 0.421 177 E N 6.488 126.620 120.200 -0.113 0.000 2.256 177 E HA 0.288 4.638 4.350 0.001 0.000 0.243 177 E C -1.512 174.739 176.600 -0.581 0.000 0.925 177 E CA -0.364 55.467 56.400 -0.950 0.000 0.748 177 E CB 1.141 30.070 29.700 -1.284 0.000 1.206 177 E HN 0.292 nan 8.360 nan 0.000 0.428 178 Y N 0.427 120.712 120.300 -0.025 0.000 2.609 178 Y HA 0.302 4.852 4.550 0.001 0.000 0.336 178 Y C -2.468 173.260 175.900 -0.288 0.000 1.129 178 Y CA -2.807 55.200 58.100 -0.155 0.000 1.040 178 Y CB 1.467 39.833 38.460 -0.158 0.000 1.310 178 Y HN 0.305 nan 8.280 nan 0.000 0.460 179 P HA 0.072 nan 4.420 nan 0.000 0.263 179 P C -0.236 176.962 177.300 -0.170 0.000 1.195 179 P CA 0.506 63.260 63.100 -0.577 0.000 0.762 179 P CB 0.599 31.850 31.700 -0.749 0.000 0.799 180 E N 1.784 121.957 120.200 -0.044 0.000 2.452 180 E HA 0.023 4.374 4.350 0.001 0.000 0.197 180 E C 0.287 176.874 176.600 -0.021 0.000 1.022 180 E CA 0.209 56.604 56.400 -0.009 0.000 0.890 180 E CB 0.049 29.773 29.700 0.040 0.000 0.918 180 E HN 0.571 nan 8.360 nan 0.000 0.496 181 N N -1.447 117.230 118.700 -0.038 0.000 3.020 181 N HA 0.013 4.754 4.740 0.001 0.000 0.248 181 N C -0.259 175.219 175.510 -0.053 0.000 1.480 181 N CA -0.613 52.421 53.050 -0.027 0.000 0.874 181 N CB 0.525 39.014 38.487 0.004 0.000 1.433 181 N HN -0.270 nan 8.380 nan 0.000 0.530 182 D N -0.948 119.441 120.400 -0.017 0.000 2.149 182 D HA -0.208 4.433 4.640 0.001 0.000 0.198 182 D C 1.474 177.763 176.300 -0.018 0.000 0.990 182 D CA 1.664 55.664 54.000 0.000 0.000 0.839 182 D CB 0.234 41.084 40.800 0.083 0.000 0.948 182 D HN 0.574 nan 8.370 nan 0.000 0.460 183 Q N 0.360 120.167 119.800 0.012 0.000 2.061 183 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 183 Q C 2.087 178.098 176.000 0.018 0.000 0.984 183 Q CA 1.726 57.547 55.803 0.030 0.000 0.846 183 Q CB -0.294 28.471 28.738 0.044 0.000 0.902 183 Q HN 0.434 nan 8.270 nan 0.000 0.421 184 Q N -0.769 119.036 119.800 0.008 0.000 2.124 184 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 184 Q C 2.033 177.944 176.000 -0.147 0.000 0.977 184 Q CA 1.302 57.118 55.803 0.020 0.000 0.850 184 Q CB -0.289 28.473 28.738 0.040 0.000 0.901 184 Q HN 0.511 nan 8.270 nan 0.000 0.429 185 A N 1.645 124.307 122.820 -0.264 0.000 1.883 185 A HA -0.243 4.077 4.320 0.001 0.000 0.217 185 A C 1.822 179.188 177.584 -0.362 0.000 1.186 185 A CA 1.662 53.428 52.037 -0.452 0.000 0.624 185 A CB -0.584 17.928 19.000 -0.813 0.000 0.822 185 A HN 0.317 nan 8.150 nan 0.000 0.444 186 N N 0.446 119.007 118.700 -0.233 0.000 2.084 186 N HA -0.142 4.599 4.740 0.001 0.000 0.190 186 N C 1.183 176.726 175.510 0.056 0.000 1.030 186 N CA 1.637 54.693 53.050 0.010 0.000 0.849 186 N CB -0.496 38.051 38.487 0.100 0.000 1.012 186 N HN 0.452 nan 8.380 nan 0.000 0.423 187 D N 0.411 120.857 120.400 0.077 0.000 2.144 187 D HA -0.131 4.509 4.640 0.001 0.000 0.199 187 D C 1.738 178.166 176.300 0.213 0.000 0.984 187 D CA 0.419 54.502 54.000 0.138 0.000 0.834 187 D CB -0.395 40.509 40.800 0.173 0.000 0.955 187 D HN 0.128 nan 8.370 nan 0.000 0.465 188 F N 1.809 121.753 119.950 -0.011 0.000 2.102 188 F HA -0.181 4.346 4.527 0.001 0.000 0.298 188 F C 2.248 178.003 175.800 -0.074 0.000 1.105 188 F CA 0.570 58.545 58.000 -0.042 0.000 1.239 188 F CB -0.722 38.073 39.000 -0.342 0.000 0.991 188 F HN -0.213 nan 8.300 nan 0.000 0.474 189 V N 0.682 120.629 119.914 0.056 0.000 2.295 189 V HA -0.319 3.802 4.120 0.001 0.000 0.246 189 V C 2.687 178.801 176.094 0.035 0.000 1.049 189 V CA 1.902 64.185 62.300 -0.028 0.000 1.024 189 V CB -0.839 30.989 31.823 0.009 0.000 0.648 189 V HN 0.308 nan 8.190 nan 0.000 0.447 190 L N -0.797 120.468 121.223 0.070 0.000 2.042 190 L HA -0.216 4.124 4.340 0.001 0.000 0.210 190 L C 2.477 179.385 176.870 0.063 0.000 1.076 190 L CA 1.363 56.242 54.840 0.065 0.000 0.749 190 L CB -0.635 41.467 42.059 0.071 0.000 0.893 190 L HN 0.360 nan 8.230 nan 0.000 0.432 191 L N -0.108 121.165 121.223 0.084 0.000 2.017 191 L HA -0.202 4.138 4.340 0.001 0.000 0.208 191 L C 2.332 179.222 176.870 0.033 0.000 1.073 191 L CA 1.739 56.598 54.840 0.032 0.000 0.745 191 L CB -0.513 41.544 42.059 -0.002 0.000 0.894 191 L HN 0.089 nan 8.230 nan 0.000 0.432 192 L N -0.473 120.789 121.223 0.065 0.000 2.042 192 L HA -0.252 4.088 4.340 0.001 0.000 0.210 192 L C 2.634 179.520 176.870 0.026 0.000 1.076 192 L CA 1.750 56.602 54.840 0.021 0.000 0.749 192 L CB -0.642 41.365 42.059 -0.087 0.000 0.893 192 L HN 0.313 nan 8.230 nan 0.000 0.432 193 K N 0.211 120.627 120.400 0.026 0.000 2.032 193 K HA -0.217 4.104 4.320 0.001 0.000 0.209 193 K C 2.060 178.696 176.600 0.060 0.000 1.048 193 K CA 1.391 57.702 56.287 0.040 0.000 0.927 193 K CB -0.011 32.512 32.500 0.039 0.000 0.712 193 K HN 0.120 nan 8.250 nan 0.000 0.441 194 E N 0.123 120.362 120.200 0.065 0.000 2.077 194 E HA -0.141 4.210 4.350 0.001 0.000 0.193 194 E C 2.101 178.766 176.600 0.109 0.000 0.989 194 E CA 1.375 57.826 56.400 0.085 0.000 0.800 194 E CB -0.304 29.448 29.700 0.088 0.000 0.746 194 E HN 0.213 nan 8.360 nan 0.000 0.452 195 V N 1.188 121.173 119.914 0.117 0.000 2.379 195 V HA -0.203 3.917 4.120 0.001 0.000 0.245 195 V C 2.480 178.648 176.094 0.124 0.000 1.044 195 V CA 1.633 64.022 62.300 0.149 0.000 1.036 195 V CB -0.468 31.463 31.823 0.179 0.000 0.664 195 V HN 0.099 nan 8.190 nan 0.000 0.453 196 R N 0.932 121.491 120.500 0.098 0.000 2.073 196 R HA -0.148 4.193 4.340 0.001 0.000 0.234 196 R C 2.325 178.694 176.300 0.115 0.000 1.134 196 R CA 2.528 58.687 56.100 0.098 0.000 0.952 196 R CB -1.328 29.018 30.300 0.077 0.000 0.850 196 R HN 0.501 nan 8.270 nan 0.000 0.433 197 T N 0.409 115.025 114.554 0.103 0.000 2.684 197 T HA -0.161 4.190 4.350 0.001 0.000 0.267 197 T C 1.796 176.569 174.700 0.121 0.000 1.036 197 T CA 1.712 63.873 62.100 0.103 0.000 1.148 197 T CB -0.613 68.307 68.868 0.086 0.000 0.863 197 T HN 0.451 nan 8.240 nan 0.000 0.436 198 A N 0.973 123.870 122.820 0.127 0.000 1.933 198 A HA 0.033 4.354 4.320 0.001 0.000 0.218 198 A C 2.315 180.008 177.584 0.182 0.000 1.175 198 A CA 1.160 53.282 52.037 0.141 0.000 0.628 198 A CB -0.831 18.247 19.000 0.130 0.000 0.814 198 A HN 0.473 nan 8.150 nan 0.000 0.444 199 L N -0.454 120.880 121.223 0.185 0.000 2.083 199 L HA -0.190 4.150 4.340 0.001 0.000 0.209 199 L C 2.095 179.169 176.870 0.340 0.000 1.083 199 L CA 1.364 56.360 54.840 0.259 0.000 0.752 199 L CB -0.550 41.646 42.059 0.229 0.000 0.899 199 L HN 0.335 nan 8.230 nan 0.000 0.433 200 D N -0.471 120.069 120.400 0.232 0.000 2.084 200 D HA -0.139 4.501 4.640 0.001 0.000 0.194 200 D C 2.358 178.761 176.300 0.171 0.000 0.990 200 D CA 1.527 55.642 54.000 0.191 0.000 0.826 200 D CB -0.154 40.730 40.800 0.141 0.000 0.971 200 D HN 0.165 nan 8.370 nan 0.000 0.453 201 S N 0.350 116.145 115.700 0.159 0.000 2.359 201 S HA -0.244 4.226 4.470 0.001 0.000 0.223 201 S C 1.930 176.612 174.600 0.137 0.000 1.039 201 S CA 1.241 59.518 58.200 0.128 0.000 1.042 201 S CB -0.733 62.544 63.200 0.128 0.000 0.915 201 S HN 0.368 nan 8.310 nan 0.000 0.439 202 Y N 2.008 122.378 120.300 0.116 0.000 2.207 202 Y HA -0.175 4.376 4.550 0.001 0.000 0.287 202 Y C 2.735 178.741 175.900 0.175 0.000 1.156 202 Y CA 1.500 59.673 58.100 0.121 0.000 1.182 202 Y CB -0.737 37.784 38.460 0.103 0.000 0.979 202 Y HN 0.255 nan 8.280 nan 0.000 0.521 203 S N -0.124 115.657 115.700 0.134 0.000 2.355 203 S HA -0.149 4.321 4.470 0.001 0.000 0.222 203 S C 2.325 176.879 174.600 -0.076 0.000 1.031 203 S CA 1.204 59.446 58.200 0.070 0.000 0.993 203 S CB -0.918 62.381 63.200 0.166 0.000 0.859 203 S HN 0.668 nan 8.310 nan 0.000 0.453 204 A N 1.445 124.252 122.820 -0.021 0.000 1.892 204 A HA 0.010 4.331 4.320 0.001 0.000 0.218 204 A C 2.436 179.977 177.584 -0.070 0.000 1.188 204 A CA 2.236 54.256 52.037 -0.029 0.000 0.631 204 A CB -1.407 17.596 19.000 0.006 0.000 0.822 204 A HN 0.780 nan 8.150 nan 0.000 0.447 205 A N -0.922 121.840 122.820 -0.098 0.000 1.930 205 A HA -0.021 4.299 4.320 0.001 0.000 0.215 205 A C 1.556 179.027 177.584 -0.188 0.000 1.176 205 A CA 1.658 53.627 52.037 -0.114 0.000 0.632 205 A CB -0.302 18.654 19.000 -0.073 0.000 0.819 205 A HN 0.638 nan 8.150 nan 0.000 0.445 206 N N -2.213 116.266 118.700 -0.368 0.000 2.143 206 N HA 0.386 5.127 4.740 0.001 0.000 0.222 206 N C 0.533 175.861 175.510 -0.303 0.000 1.264 206 N CA 0.639 53.463 53.050 -0.376 0.000 0.897 206 N CB 1.009 39.183 38.487 -0.521 0.000 1.092 206 N HN 0.338 nan 8.380 nan 0.000 0.516 207 A N 0.109 122.783 122.820 -0.244 0.000 2.551 207 A HA 0.607 4.928 4.320 0.001 0.000 0.252 207 A C 1.189 178.701 177.584 -0.120 0.000 1.199 207 A CA 0.177 52.141 52.037 -0.123 0.000 0.972 207 A CB -0.096 18.911 19.000 0.012 0.000 1.153 207 A HN 0.145 nan 8.150 nan 0.000 0.559 208 G N -0.576 108.159 108.800 -0.109 0.000 2.314 208 G HA2 0.171 4.131 3.960 0.001 0.000 0.292 208 G HA3 0.171 4.131 3.960 0.001 0.000 0.292 208 G C 1.507 176.360 174.900 -0.078 0.000 1.059 208 G CA 0.886 45.938 45.100 -0.081 0.000 0.982 208 G HN 2.095 nan 8.290 nan 0.000 0.505 209 G N -1.303 107.451 108.800 -0.077 0.000 2.184 209 G HA2 -0.153 3.807 3.960 0.001 0.000 0.264 209 G HA3 -0.153 3.807 3.960 0.001 0.000 0.264 209 G C 0.643 175.478 174.900 -0.107 0.000 0.975 209 G CA 1.271 46.334 45.100 -0.061 0.000 0.642 209 G HN 2.101 nan 8.290 nan 0.000 0.536 210 Q N 0.465 120.146 119.800 -0.199 0.000 2.431 210 Q HA 0.173 4.513 4.340 0.001 0.000 0.349 210 Q C 0.223 175.960 176.000 -0.439 0.000 1.119 210 Q CA 0.601 56.201 55.803 -0.338 0.000 1.065 210 Q CB 0.083 28.513 28.738 -0.513 0.000 1.149 210 Q HN 0.648 nan 8.270 nan 0.000 0.403 211 H N 4.435 123.290 119.070 -0.359 0.000 2.782 211 H HA 0.297 4.853 4.556 0.001 0.000 0.285 211 H C -1.182 173.997 175.328 -0.249 0.000 1.093 211 H CA -0.431 55.475 56.048 -0.235 0.000 1.410 211 H CB -0.111 29.607 29.762 -0.073 0.000 1.439 211 H HN 0.455 nan 8.280 nan 0.000 0.469 212 F N 4.826 124.586 119.950 -0.316 0.000 2.384 212 F HA 0.231 4.758 4.527 0.001 0.000 0.338 212 F C 0.058 175.627 175.800 -0.385 0.000 1.103 212 F CA -0.729 57.155 58.000 -0.193 0.000 1.157 212 F CB 0.659 39.658 39.000 -0.001 0.000 1.167 212 F HN 0.391 nan 8.300 nan 0.000 0.529 213 L N 3.893 125.154 121.223 0.063 0.000 2.395 213 L HA 0.428 4.768 4.340 0.001 0.000 0.269 213 L C -0.720 176.145 176.870 -0.009 0.000 1.133 213 L CA -0.683 54.165 54.840 0.013 0.000 0.812 213 L CB 1.028 43.160 42.059 0.122 0.000 1.125 213 L HN 0.413 nan 8.230 nan 0.000 0.452 214 L N 2.925 124.107 121.223 -0.069 0.000 2.441 214 L HA 0.603 4.944 4.340 0.001 0.000 0.270 214 L C -0.192 176.542 176.870 -0.227 0.000 0.973 214 L CA 0.158 54.947 54.840 -0.085 0.000 0.842 214 L CB 1.791 43.832 42.059 -0.031 0.000 1.239 214 L HN 0.760 nan 8.230 nan 0.000 0.406 215 T N 1.896 116.283 114.554 -0.280 0.000 2.864 215 T HA 0.922 5.272 4.350 0.001 0.000 0.289 215 T C -0.481 174.082 174.700 -0.229 0.000 1.082 215 T CA -0.240 61.605 62.100 -0.426 0.000 1.009 215 T CB 1.734 70.180 68.868 -0.703 0.000 1.234 215 T HN 0.896 nan 8.240 nan 0.000 0.526 216 V N -2.366 117.413 119.914 -0.225 0.000 3.078 216 V HA 0.966 5.086 4.120 0.001 0.000 0.311 216 V C -0.362 175.805 176.094 0.121 0.000 1.138 216 V CA -1.439 60.837 62.300 -0.040 0.000 1.007 216 V CB 1.267 32.993 31.823 -0.163 0.000 1.045 216 V HN 1.480 nan 8.190 nan 0.000 0.432 217 A N 2.315 125.281 122.820 0.242 0.000 2.252 217 A HA 0.832 5.152 4.320 0.001 0.000 0.309 217 A C 0.352 178.111 177.584 0.292 0.000 1.285 217 A CA 0.104 52.328 52.037 0.312 0.000 0.900 217 A CB 0.187 19.396 19.000 0.349 0.000 1.157 217 A HN 1.738 nan 8.150 nan 0.000 0.536 218 S N 3.254 119.143 115.700 0.315 0.000 2.593 218 S HA 0.810 5.280 4.470 0.001 0.000 0.297 218 S C -2.819 171.977 174.600 0.327 0.000 1.112 218 S CA -1.631 56.802 58.200 0.389 0.000 1.043 218 S CB 1.637 65.183 63.200 0.577 0.000 1.054 218 S HN 0.545 nan 8.310 nan 0.000 0.516 219 P HA 0.289 nan 4.420 nan 0.000 0.275 219 P C -0.007 177.388 177.300 0.159 0.000 1.228 219 P CA -0.419 62.785 63.100 0.173 0.000 0.786 219 P CB 1.177 32.807 31.700 -0.116 0.000 0.927 220 A N 2.562 125.412 122.820 0.050 0.000 2.252 220 A HA 0.317 4.637 4.320 0.001 0.000 0.213 220 A C 1.322 178.867 177.584 -0.065 0.000 1.188 220 A CA 0.387 52.467 52.037 0.073 0.000 0.863 220 A CB -0.617 18.485 19.000 0.170 0.000 0.893 220 A HN 0.624 nan 8.150 nan 0.000 0.495 221 G N 0.848 109.533 108.800 -0.190 0.000 2.358 221 G HA2 0.412 4.373 3.960 0.001 0.000 0.273 221 G HA3 0.412 4.373 3.960 0.001 0.000 0.273 221 G C -1.474 173.378 174.900 -0.080 0.000 1.215 221 G CA -0.796 44.197 45.100 -0.178 0.000 0.910 221 G HN 0.062 nan 8.290 nan 0.000 0.467 222 P HA -0.161 nan 4.420 nan 0.000 0.216 222 P C 1.377 178.638 177.300 -0.064 0.000 1.157 222 P CA 1.106 64.185 63.100 -0.036 0.000 0.880 222 P CB 0.349 32.050 31.700 0.002 0.000 0.791 223 D N -0.679 119.702 120.400 -0.032 0.000 2.123 223 D HA -0.157 4.484 4.640 0.001 0.000 0.196 223 D C 1.796 178.034 176.300 -0.104 0.000 0.992 223 D CA 1.365 55.334 54.000 -0.051 0.000 0.833 223 D CB -0.306 40.484 40.800 -0.017 0.000 0.954 223 D HN 0.121 nan 8.370 nan 0.000 0.455 224 K N 0.440 120.737 120.400 -0.170 0.000 2.097 224 K HA 0.043 4.363 4.320 0.001 0.000 0.205 224 K C 2.180 178.670 176.600 -0.183 0.000 1.050 224 K CA 0.263 56.406 56.287 -0.240 0.000 0.938 224 K CB -0.266 31.932 32.500 -0.503 0.000 0.718 224 K HN 0.177 nan 8.250 nan 0.000 0.442 225 I N 0.599 121.057 120.570 -0.186 0.000 2.226 225 I HA -0.309 3.861 4.170 0.001 0.000 0.245 225 I C 1.802 177.801 176.117 -0.196 0.000 1.100 225 I CA 1.253 62.412 61.300 -0.236 0.000 1.374 225 I CB -0.154 37.630 38.000 -0.361 0.000 1.057 225 I HN 0.078 nan 8.210 nan 0.000 0.413 226 K N 0.241 120.553 120.400 -0.147 0.000 2.211 226 K HA -0.121 4.199 4.320 0.001 0.000 0.204 226 K C 1.906 178.467 176.600 -0.066 0.000 1.047 226 K CA 0.976 57.202 56.287 -0.102 0.000 0.935 226 K CB -0.055 32.399 32.500 -0.077 0.000 0.728 226 K HN 0.164 nan 8.250 nan 0.000 0.452 227 V N 1.426 121.292 119.914 -0.080 0.000 2.591 227 V HA -0.086 4.034 4.120 0.001 0.000 0.249 227 V C 1.125 177.165 176.094 -0.090 0.000 1.053 227 V CA 0.783 63.038 62.300 -0.074 0.000 1.068 227 V CB -0.382 31.378 31.823 -0.105 0.000 0.689 227 V HN 0.202 nan 8.190 nan 0.000 0.462 228 L N 0.207 121.377 121.223 -0.088 0.000 2.467 228 L HA 0.147 4.487 4.340 0.001 0.000 0.270 228 L C 0.260 177.171 176.870 0.068 0.000 1.205 228 L CA 0.218 55.011 54.840 -0.078 0.000 0.828 228 L CB -0.131 41.918 42.059 -0.015 0.000 1.101 228 L HN 0.315 nan 8.230 nan 0.000 0.479 229 H N 3.132 122.174 119.070 -0.046 0.000 2.702 229 H HA 0.184 4.740 4.556 0.001 0.000 0.252 229 H C 0.799 176.138 175.328 0.018 0.000 1.493 229 H CA -0.598 55.432 56.048 -0.029 0.000 1.273 229 H CB 0.732 30.473 29.762 -0.035 0.000 1.537 229 H HN 0.567 nan 8.280 nan 0.000 0.547 230 L N 1.515 122.826 121.223 0.147 0.000 1.990 230 L HA -0.266 4.074 4.340 0.001 0.000 0.213 230 L C 2.499 179.497 176.870 0.213 0.000 1.072 230 L CA 1.603 56.553 54.840 0.183 0.000 0.755 230 L CB -0.242 41.807 42.059 -0.016 0.000 0.889 230 L HN 0.416 nan 8.230 nan 0.000 0.432 231 K N -0.095 120.370 120.400 0.107 0.000 2.026 231 K HA -0.184 4.137 4.320 0.001 0.000 0.208 231 K C 1.827 178.490 176.600 0.104 0.000 1.048 231 K CA 1.617 57.961 56.287 0.096 0.000 0.929 231 K CB -0.063 32.459 32.500 0.038 0.000 0.713 231 K HN 0.242 nan 8.250 nan 0.000 0.439 232 D N 0.038 120.488 120.400 0.084 0.000 2.149 232 D HA -0.178 4.463 4.640 0.001 0.000 0.198 232 D C 1.875 178.196 176.300 0.035 0.000 0.990 232 D CA 1.333 55.370 54.000 0.061 0.000 0.839 232 D CB -0.014 40.829 40.800 0.073 0.000 0.948 232 D HN 0.303 nan 8.370 nan 0.000 0.460 233 M N 0.157 119.780 119.600 0.037 0.000 2.099 233 M HA -0.148 4.333 4.480 0.001 0.000 0.262 233 M C 1.918 178.196 176.300 -0.037 0.000 1.067 233 M CA 1.169 56.403 55.300 -0.110 0.000 1.124 233 M CB -0.193 32.279 32.600 -0.214 0.000 1.353 233 M HN -0.158 nan 8.290 nan 0.000 0.410 234 D N 0.212 120.776 120.400 0.274 0.000 2.190 234 D HA -0.236 4.405 4.640 0.001 0.000 0.200 234 D C 1.964 178.355 176.300 0.153 0.000 0.992 234 D CA 1.376 55.595 54.000 0.365 0.000 0.854 234 D CB -0.037 41.039 40.800 0.461 0.000 0.936 234 D HN 0.338 nan 8.370 nan 0.000 0.462 235 Q N -1.057 118.800 119.800 0.095 0.000 2.181 235 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 235 Q C 1.376 177.399 176.000 0.037 0.000 0.980 235 Q CA 1.123 56.962 55.803 0.061 0.000 0.862 235 Q CB 0.157 28.922 28.738 0.046 0.000 0.905 235 Q HN 0.347 nan 8.270 nan 0.000 0.429 236 Q N -0.671 119.125 119.800 -0.007 0.000 2.356 236 Q HA 0.188 4.529 4.340 0.001 0.000 0.205 236 Q C 0.063 176.035 176.000 -0.046 0.000 0.901 236 Q CA 0.250 56.040 55.803 -0.021 0.000 0.938 236 Q CB 0.576 29.281 28.738 -0.055 0.000 1.081 236 Q HN 0.310 nan 8.270 nan 0.000 0.517 237 L N 0.548 121.720 121.223 -0.085 0.000 2.344 237 L HA 0.286 4.627 4.340 0.001 0.000 0.272 237 L C 1.047 177.920 176.870 0.004 0.000 1.035 237 L CA -0.481 54.275 54.840 -0.141 0.000 0.807 237 L CB 1.155 42.962 42.059 -0.421 0.000 1.237 237 L HN -0.134 nan 8.230 nan 0.000 0.442 238 D N 1.146 121.540 120.400 -0.010 0.000 2.201 238 D HA 0.083 4.724 4.640 0.001 0.000 0.209 238 D C -0.302 176.189 176.300 0.318 0.000 0.961 238 D CA 1.422 55.520 54.000 0.162 0.000 0.861 238 D CB 0.592 41.492 40.800 0.166 0.000 0.997 238 D HN 0.343 nan 8.370 nan 0.000 0.486 239 F N -2.196 117.778 119.950 0.040 0.000 2.770 239 F HA 0.471 4.999 4.527 0.001 0.000 0.313 239 F C -2.213 173.637 175.800 0.083 0.000 1.154 239 F CA -1.661 56.417 58.000 0.130 0.000 0.923 239 F CB 0.388 39.433 39.000 0.074 0.000 1.301 239 F HN -0.335 nan 8.300 nan 0.000 0.449 240 W N 1.606 123.040 121.300 0.223 0.000 2.529 240 W HA 0.537 5.198 4.660 0.001 0.000 0.321 240 W C -0.705 175.903 176.519 0.147 0.000 1.047 240 W CA -0.869 56.532 57.345 0.094 0.000 1.216 240 W CB 1.278 30.716 29.460 -0.037 0.000 1.357 240 W HN 0.319 nan 8.180 nan 0.000 0.489 241 N N 3.741 122.657 118.700 0.361 0.000 2.558 241 N HA 0.158 4.899 4.740 0.001 0.000 0.233 241 N C -0.957 174.689 175.510 0.227 0.000 1.038 241 N CA -0.509 52.728 53.050 0.312 0.000 0.934 241 N CB 1.086 39.809 38.487 0.393 0.000 1.175 241 N HN 0.356 nan 8.380 nan 0.000 0.512 242 L N 2.612 123.893 121.223 0.098 0.000 2.418 242 L HA 0.217 4.558 4.340 0.001 0.000 0.274 242 L C 0.463 177.286 176.870 -0.079 0.000 1.135 242 L CA 0.299 55.134 54.840 -0.009 0.000 0.870 242 L CB 0.292 42.273 42.059 -0.131 0.000 1.154 242 L HN 0.409 nan 8.230 nan 0.000 0.462 243 M N 6.458 125.972 119.600 -0.144 0.000 3.422 243 M HA 0.226 4.707 4.480 0.001 0.000 0.248 243 M C 0.745 176.617 176.300 -0.713 0.000 1.433 243 M CA -0.085 54.844 55.300 -0.617 0.000 1.592 243 M CB 0.107 32.507 32.600 -0.334 0.000 1.078 243 M HN 0.795 nan 8.290 nan 0.000 0.578 244 A N 3.031 125.494 122.820 -0.594 0.000 3.033 244 A HA 0.347 4.668 4.320 0.001 0.000 0.250 244 A C -0.628 176.648 177.584 -0.514 0.000 1.633 244 A CA -0.097 51.773 52.037 -0.280 0.000 1.290 244 A CB -0.986 17.971 19.000 -0.072 0.000 1.048 244 A HN 0.738 nan 8.150 nan 0.000 0.648 245 Y N -5.071 114.994 120.300 -0.391 0.000 2.853 245 Y HA 0.543 5.094 4.550 0.001 0.000 0.326 245 Y C -0.281 175.485 175.900 -0.224 0.000 1.384 245 Y CA -1.928 55.894 58.100 -0.464 0.000 1.077 245 Y CB 0.161 38.538 38.460 -0.139 0.000 1.395 245 Y HN 0.148 nan 8.280 nan 0.000 0.451 246 D N -0.583 119.984 120.400 0.279 0.000 2.800 246 D HA -0.201 4.439 4.640 0.001 0.000 0.232 246 D C 0.176 176.774 176.300 0.497 0.000 1.137 246 D CA 1.039 55.287 54.000 0.412 0.000 0.718 246 D CB -1.312 39.714 40.800 0.375 0.000 1.084 246 D HN 0.643 nan 8.370 nan 0.000 0.432 247 Y N -0.779 119.715 120.300 0.322 0.000 2.516 247 Y HA 0.350 4.900 4.550 0.001 0.000 0.291 247 Y C 1.619 177.841 175.900 0.536 0.000 1.131 247 Y CA 0.555 58.854 58.100 0.332 0.000 1.281 247 Y CB 0.204 38.883 38.460 0.364 0.000 1.013 247 Y HN 0.246 nan 8.280 nan 0.000 0.554 248 A N -1.266 121.901 122.820 0.578 0.000 2.515 248 A HA 0.830 5.151 4.320 0.001 0.000 0.298 248 A C 0.136 177.731 177.584 0.017 0.000 1.059 248 A CA 0.045 52.281 52.037 0.332 0.000 0.698 248 A CB 1.298 20.460 19.000 0.270 0.000 1.289 248 A HN 0.266 nan 8.150 nan 0.000 0.404 249 G N -0.737 107.729 108.800 -0.557 0.000 2.348 249 G HA2 0.519 4.480 3.960 0.001 0.000 0.296 249 G HA3 0.519 4.480 3.960 0.001 0.000 0.296 249 G C 0.801 175.264 174.900 -0.728 0.000 1.258 249 G CA 0.733 45.315 45.100 -0.864 0.000 0.868 249 G HN 1.757 nan 8.290 nan 0.000 0.488 250 S N -0.492 114.901 115.700 -0.511 0.000 2.469 250 S HA -0.063 4.407 4.470 0.001 0.000 0.238 250 S C 1.905 176.540 174.600 0.059 0.000 0.998 250 S CA 2.103 60.268 58.200 -0.058 0.000 0.957 250 S CB -0.619 62.591 63.200 0.016 0.000 0.764 250 S HN 1.091 nan 8.310 nan 0.000 0.514 251 F N 1.417 121.483 119.950 0.193 0.000 2.811 251 F HA 0.506 5.033 4.527 0.001 0.000 0.301 251 F C 0.487 176.430 175.800 0.239 0.000 1.151 251 F CA -1.017 57.095 58.000 0.188 0.000 1.412 251 F CB -0.895 38.191 39.000 0.143 0.000 1.113 251 F HN -0.035 nan 8.300 nan 0.000 0.579 252 S N 0.112 115.882 115.700 0.116 0.000 2.578 252 S HA 0.243 4.713 4.470 0.001 0.000 0.283 252 S C 1.085 175.861 174.600 0.293 0.000 1.195 252 S CA -0.433 57.906 58.200 0.232 0.000 1.050 252 S CB 1.750 65.023 63.200 0.122 0.000 1.012 252 S HN 0.219 nan 8.310 nan 0.000 0.511 253 S N 1.068 116.894 115.700 0.210 0.000 2.406 253 S HA 0.116 4.587 4.470 0.001 0.000 0.228 253 S C 0.472 175.188 174.600 0.193 0.000 1.020 253 S CA 0.808 59.100 58.200 0.153 0.000 0.965 253 S CB -0.269 62.982 63.200 0.084 0.000 0.798 253 S HN 0.475 nan 8.310 nan 0.000 0.488 254 L N 0.375 121.710 121.223 0.186 0.000 2.327 254 L HA 0.449 4.789 4.340 0.001 0.000 0.258 254 L C 0.174 176.946 176.870 -0.164 0.000 1.024 254 L CA -0.971 53.945 54.840 0.126 0.000 0.825 254 L CB 1.735 43.782 42.059 -0.020 0.000 1.386 254 L HN 0.031 nan 8.230 nan 0.000 0.417 255 S N -0.414 115.019 115.700 -0.445 0.000 2.584 255 S HA 0.736 5.207 4.470 0.001 0.000 0.270 255 S C -0.024 173.983 174.600 -0.988 0.000 1.346 255 S CA 0.186 57.543 58.200 -1.405 0.000 1.018 255 S CB 1.296 63.875 63.200 -1.036 0.000 0.899 255 S HN 0.973 nan 8.310 nan 0.000 0.542 256 G N 0.289 108.398 108.800 -1.152 0.000 2.441 256 G HA2 0.401 4.362 3.960 0.001 0.000 0.294 256 G HA3 0.401 4.362 3.960 0.001 0.000 0.294 256 G C -1.733 172.907 174.900 -0.435 0.000 1.393 256 G CA -0.973 43.762 45.100 -0.608 0.000 0.796 256 G HN 0.792 nan 8.290 nan 0.000 0.494 257 H N 0.575 119.629 119.070 -0.026 0.000 2.646 257 H HA 0.180 4.737 4.556 0.001 0.000 0.325 257 H C 0.973 176.426 175.328 0.207 0.000 1.075 257 H CA 0.536 56.633 56.048 0.082 0.000 1.421 257 H CB 1.934 31.741 29.762 0.076 0.000 1.461 257 H HN 0.713 nan 8.280 nan 0.000 0.525 258 Q N 1.775 121.740 119.800 0.276 0.000 2.392 258 Q HA 0.291 4.631 4.340 0.001 0.000 0.203 258 Q C 0.584 176.534 176.000 -0.083 0.000 0.917 258 Q CA 0.635 56.572 55.803 0.224 0.000 0.939 258 Q CB 0.851 29.714 28.738 0.209 0.000 1.063 258 Q HN 0.517 nan 8.270 nan 0.000 0.516 259 A N 1.371 124.163 122.820 -0.046 0.000 2.504 259 A HA 0.131 4.452 4.320 0.001 0.000 0.263 259 A C -0.545 177.027 177.584 -0.019 0.000 0.885 259 A CA -0.698 51.157 52.037 -0.304 0.000 1.086 259 A CB -0.252 18.645 19.000 -0.172 0.000 1.203 259 A HN 0.447 nan 8.150 nan 0.000 0.496 260 N N 0.398 119.210 118.700 0.187 0.000 2.441 260 N HA 0.101 4.841 4.740 0.001 0.000 0.251 260 N C 0.856 176.401 175.510 0.059 0.000 1.242 260 N CA 0.317 53.425 53.050 0.096 0.000 0.898 260 N CB 1.308 39.851 38.487 0.093 0.000 1.100 260 N HN -0.049 nan 8.380 nan 0.000 0.443 261 V N 0.814 120.618 119.914 -0.183 0.000 2.535 261 V HA -0.038 4.083 4.120 0.001 0.000 0.246 261 V C -0.030 175.739 176.094 -0.542 0.000 1.045 261 V CA 1.248 63.245 62.300 -0.504 0.000 1.058 261 V CB -0.732 30.479 31.823 -1.021 0.000 0.689 261 V HN 0.595 nan 8.190 nan 0.000 0.461 262 Y N -0.781 119.480 120.300 -0.066 0.000 2.598 262 Y HA 0.378 4.929 4.550 0.001 0.000 0.340 262 Y C 0.395 176.285 175.900 -0.017 0.000 1.038 262 Y CA -1.667 56.413 58.100 -0.033 0.000 1.100 262 Y CB 0.571 39.005 38.460 -0.044 0.000 1.281 262 Y HN -0.059 nan 8.280 nan 0.000 0.488 263 N N 1.398 120.202 118.700 0.174 0.000 2.520 263 N HA -0.062 4.678 4.740 0.001 0.000 0.273 263 N C -1.200 174.345 175.510 0.058 0.000 1.155 263 N CA -0.108 52.990 53.050 0.080 0.000 0.967 263 N CB 0.581 39.096 38.487 0.047 0.000 1.092 263 N HN 0.674 nan 8.380 nan 0.000 0.457 264 D N 2.440 122.861 120.400 0.035 0.000 2.468 264 D HA 0.036 4.677 4.640 0.001 0.000 0.218 264 D C 1.414 177.715 176.300 0.003 0.000 1.155 264 D CA -0.292 53.717 54.000 0.015 0.000 0.924 264 D CB 0.532 41.343 40.800 0.018 0.000 1.029 264 D HN 0.645 nan 8.370 nan 0.000 0.515 265 T N -0.351 114.200 114.554 -0.005 0.000 2.803 265 T HA -0.220 4.131 4.350 0.001 0.000 0.269 265 T C 1.755 176.445 174.700 -0.017 0.000 1.052 265 T CA 1.491 63.583 62.100 -0.013 0.000 1.136 265 T CB -0.250 68.606 68.868 -0.019 0.000 0.864 265 T HN 0.268 nan 8.240 nan 0.000 0.467 266 S N 0.866 116.557 115.700 -0.016 0.000 2.522 266 S HA 0.107 4.578 4.470 0.001 0.000 0.227 266 S C 0.960 175.548 174.600 -0.019 0.000 0.986 266 S CA 0.264 58.453 58.200 -0.018 0.000 0.929 266 S CB -0.329 62.861 63.200 -0.017 0.000 0.769 266 S HN 0.544 nan 8.310 nan 0.000 0.529 267 N N 0.984 119.675 118.700 -0.015 0.000 2.679 267 N HA 0.258 4.999 4.740 0.001 0.000 0.240 267 N C -2.488 173.014 175.510 -0.014 0.000 1.537 267 N CA -1.551 51.487 53.050 -0.020 0.000 0.793 267 N CB 1.074 39.548 38.487 -0.021 0.000 1.391 267 N HN -0.009 nan 8.380 nan 0.000 0.524 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.344 178.621 177.300 -0.038 0.000 1.145 268 P CA 0.652 63.737 63.100 -0.024 0.000 0.795 268 P CB 0.595 32.275 31.700 -0.033 0.000 0.775 269 L N 0.282 121.478 121.223 -0.047 0.000 2.291 269 L HA -0.080 4.261 4.340 0.001 0.000 0.214 269 L C 2.644 179.469 176.870 -0.075 0.000 1.120 269 L CA 1.708 56.511 54.840 -0.062 0.000 0.799 269 L CB -0.849 41.172 42.059 -0.064 0.000 0.925 269 L HN 0.134 nan 8.230 nan 0.000 0.446 270 S N -1.786 113.877 115.700 -0.063 0.000 2.527 270 S HA -0.046 4.425 4.470 0.001 0.000 0.222 270 S C 1.113 175.745 174.600 0.054 0.000 0.985 270 S CA 0.456 58.605 58.200 -0.084 0.000 0.921 270 S CB -0.401 62.757 63.200 -0.071 0.000 0.772 270 S HN 0.430 nan 8.310 nan 0.000 0.529 271 T N -0.277 114.317 114.554 0.067 0.000 3.401 271 T HA 0.460 4.811 4.350 0.001 0.000 0.341 271 T C -1.969 172.728 174.700 -0.004 0.000 1.674 271 T CA -1.516 60.647 62.100 0.105 0.000 1.600 271 T CB 1.320 70.252 68.868 0.106 0.000 0.974 271 T HN 0.054 nan 8.240 nan 0.000 0.672 272 P HA 0.094 nan 4.420 nan 0.000 0.228 272 P C -0.404 176.483 177.300 -0.688 0.000 1.151 272 P CA 0.411 63.331 63.100 -0.300 0.000 0.770 272 P CB -0.041 31.541 31.700 -0.198 0.000 0.786 273 F N -0.090 119.792 119.950 -0.114 0.000 2.662 273 F HA 0.403 4.930 4.527 0.001 0.000 0.312 273 F C -0.073 175.515 175.800 -0.354 0.000 1.113 273 F CA -0.792 56.991 58.000 -0.362 0.000 0.951 273 F CB 1.482 40.000 39.000 -0.803 0.000 1.344 273 F HN -0.181 nan 8.300 nan 0.000 0.462 274 N N -2.609 115.989 118.700 -0.171 0.000 2.504 274 N HA 0.332 5.073 4.740 0.001 0.000 0.268 274 N C -0.754 174.745 175.510 -0.018 0.000 1.184 274 N CA -0.685 52.345 53.050 -0.033 0.000 0.875 274 N CB 1.653 40.156 38.487 0.026 0.000 1.630 274 N HN 0.354 nan 8.380 nan 0.000 0.486 275 T N -0.181 114.424 114.554 0.085 0.000 2.821 275 T HA -0.179 4.171 4.350 0.001 0.000 0.267 275 T C 1.430 176.171 174.700 0.067 0.000 1.046 275 T CA 1.596 63.757 62.100 0.102 0.000 1.139 275 T CB -0.280 68.634 68.868 0.076 0.000 0.871 275 T HN 0.617 nan 8.240 nan 0.000 0.454 276 Q N 1.297 121.098 119.800 0.002 0.000 2.061 276 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 276 Q C 2.331 178.392 176.000 0.102 0.000 0.984 276 Q CA 2.118 57.978 55.803 0.095 0.000 0.846 276 Q CB -1.068 27.754 28.738 0.140 0.000 0.902 276 Q HN 0.444 nan 8.270 nan 0.000 0.421 277 T N 0.472 115.070 114.554 0.073 0.000 2.665 277 T HA -0.236 4.115 4.350 0.001 0.000 0.268 277 T C 1.700 176.432 174.700 0.052 0.000 1.035 277 T CA 1.806 63.937 62.100 0.051 0.000 1.151 277 T CB -0.774 68.110 68.868 0.026 0.000 0.862 277 T HN 0.505 nan 8.240 nan 0.000 0.438 278 A N 1.081 123.945 122.820 0.074 0.000 1.883 278 A HA -0.014 4.307 4.320 0.001 0.000 0.217 278 A C 2.351 180.068 177.584 0.222 0.000 1.186 278 A CA 1.312 53.425 52.037 0.126 0.000 0.624 278 A CB -0.912 18.191 19.000 0.171 0.000 0.822 278 A HN 0.486 nan 8.150 nan 0.000 0.444 279 L N -0.557 120.771 121.223 0.175 0.000 2.083 279 L HA -0.204 4.136 4.340 0.001 0.000 0.209 279 L C 2.043 178.975 176.870 0.103 0.000 1.083 279 L CA 1.450 56.376 54.840 0.143 0.000 0.752 279 L CB -0.645 41.462 42.059 0.079 0.000 0.899 279 L HN 0.324 nan 8.230 nan 0.000 0.433 280 D N 0.001 120.444 120.400 0.073 0.000 2.144 280 D HA -0.138 4.502 4.640 0.001 0.000 0.199 280 D C 2.380 178.680 176.300 -0.000 0.000 0.984 280 D CA 1.058 55.079 54.000 0.035 0.000 0.834 280 D CB -0.077 40.744 40.800 0.035 0.000 0.955 280 D HN 0.266 nan 8.370 nan 0.000 0.465 281 L N -0.489 120.720 121.223 -0.023 0.000 2.056 281 L HA -0.185 4.156 4.340 0.001 0.000 0.207 281 L C 2.296 179.054 176.870 -0.186 0.000 1.078 281 L CA 0.937 55.703 54.840 -0.123 0.000 0.749 281 L CB -0.387 41.558 42.059 -0.190 0.000 0.901 281 L HN 0.064 nan 8.230 nan 0.000 0.433 282 Y N -0.125 120.091 120.300 -0.139 0.000 2.242 282 Y HA -0.171 4.379 4.550 0.001 0.000 0.291 282 Y C 2.787 178.568 175.900 -0.198 0.000 1.137 282 Y CA 1.251 59.214 58.100 -0.227 0.000 1.181 282 Y CB -0.172 38.110 38.460 -0.297 0.000 0.989 282 Y HN 0.011 nan 8.280 nan 0.000 0.527 283 R N -0.674 119.835 120.500 0.014 0.000 2.073 283 R HA -0.046 4.294 4.340 0.001 0.000 0.229 283 R C 2.457 178.736 176.300 -0.035 0.000 1.120 283 R CA 0.947 57.034 56.100 -0.022 0.000 0.967 283 R CB -0.515 29.775 30.300 -0.016 0.000 0.862 283 R HN 0.270 nan 8.270 nan 0.000 0.436 284 A N 0.662 123.458 122.820 -0.039 0.000 2.019 284 A HA -0.063 4.258 4.320 0.001 0.000 0.219 284 A C 2.173 179.722 177.584 -0.058 0.000 1.164 284 A CA 1.606 53.617 52.037 -0.044 0.000 0.644 284 A CB -0.719 18.254 19.000 -0.045 0.000 0.805 284 A HN 0.457 nan 8.150 nan 0.000 0.449 285 G N -2.079 106.670 108.800 -0.084 0.000 2.744 285 G HA2 0.326 4.286 3.960 0.001 0.000 0.211 285 G HA3 0.326 4.286 3.960 0.001 0.000 0.211 285 G C 1.147 176.008 174.900 -0.065 0.000 1.143 285 G CA 0.692 45.735 45.100 -0.096 0.000 0.788 285 G HN 1.639 nan 8.290 nan 0.000 0.534 286 G N -1.532 107.237 108.800 -0.052 0.000 2.201 286 G HA2 -0.224 3.737 3.960 0.001 0.000 0.212 286 G HA3 -0.224 3.737 3.960 0.001 0.000 0.212 286 G C 0.227 175.111 174.900 -0.027 0.000 0.994 286 G CA 0.001 45.083 45.100 -0.029 0.000 0.644 286 G HN 0.650 nan 8.290 nan 0.000 0.508 287 V N 2.630 122.502 119.914 -0.070 0.000 2.555 287 V HA 0.415 4.535 4.120 0.001 0.000 0.286 287 V C -1.448 174.598 176.094 -0.080 0.000 1.044 287 V CA -1.144 61.093 62.300 -0.106 0.000 1.026 287 V CB 1.182 32.793 31.823 -0.353 0.000 0.981 287 V HN 0.146 nan 8.190 nan 0.000 0.480 288 P HA 0.176 nan 4.420 nan 0.000 0.271 288 P C 0.582 177.854 177.300 -0.046 0.000 1.216 288 P CA -0.034 63.054 63.100 -0.020 0.000 0.771 288 P CB 0.912 32.623 31.700 0.019 0.000 0.864 289 A N 4.151 126.942 122.820 -0.047 0.000 1.917 289 A HA -0.247 4.074 4.320 0.001 0.000 0.219 289 A C 1.624 179.183 177.584 -0.042 0.000 1.182 289 A CA 2.203 54.204 52.037 -0.061 0.000 0.633 289 A CB -1.481 17.486 19.000 -0.055 0.000 0.819 289 A HN 0.718 nan 8.150 nan 0.000 0.448 290 N N -0.516 118.173 118.700 -0.020 0.000 2.571 290 N HA -0.058 4.683 4.740 0.001 0.000 0.189 290 N C 0.782 176.301 175.510 0.015 0.000 1.154 290 N CA 1.095 54.139 53.050 -0.010 0.000 0.907 290 N CB -0.257 38.214 38.487 -0.027 0.000 0.977 290 N HN 0.569 nan 8.380 nan 0.000 0.449 291 K N -0.175 120.253 120.400 0.047 0.000 2.358 291 K HA 0.295 4.616 4.320 0.001 0.000 0.200 291 K C -0.185 176.527 176.600 0.186 0.000 1.030 291 K CA -0.036 56.351 56.287 0.166 0.000 1.097 291 K CB 0.741 33.393 32.500 0.253 0.000 0.862 291 K HN 0.243 nan 8.250 nan 0.000 0.534 292 I N 2.133 122.711 120.570 0.013 0.000 2.312 292 I HA 0.161 4.332 4.170 0.001 0.000 0.290 292 I C -0.346 175.751 176.117 -0.033 0.000 1.008 292 I CA -0.930 60.338 61.300 -0.053 0.000 1.226 292 I CB 1.541 39.403 38.000 -0.230 0.000 1.371 292 I HN -0.302 nan 8.210 nan 0.000 0.468 293 V N 7.026 126.950 119.914 0.016 0.000 2.407 293 V HA 0.182 4.303 4.120 0.001 0.000 0.278 293 V C 0.087 176.152 176.094 -0.048 0.000 1.037 293 V CA -0.670 61.605 62.300 -0.041 0.000 0.900 293 V CB 1.718 33.516 31.823 -0.042 0.000 0.983 293 V HN 0.442 nan 8.190 nan 0.000 0.459 294 L N 5.685 126.853 121.223 -0.093 0.000 2.407 294 L HA 0.522 4.863 4.340 0.001 0.000 0.282 294 L C 0.918 177.715 176.870 -0.122 0.000 1.110 294 L CA 0.553 55.342 54.840 -0.086 0.000 0.863 294 L CB 0.177 42.200 42.059 -0.060 0.000 1.207 294 L HN 0.745 nan 8.230 nan 0.000 0.454 295 G N 5.919 114.692 108.800 -0.043 0.000 2.441 295 G HA2 0.440 4.400 3.960 0.001 0.000 0.243 295 G HA3 0.440 4.400 3.960 0.001 0.000 0.243 295 G C -0.504 174.465 174.900 0.115 0.000 1.281 295 G CA -0.476 44.669 45.100 0.076 0.000 0.854 295 G HN 0.618 nan 8.290 nan 0.000 0.560 296 M N 3.362 123.063 119.600 0.169 0.000 2.433 296 M HA 0.319 4.799 4.480 0.001 0.000 0.290 296 M C -2.551 173.884 176.300 0.224 0.000 1.173 296 M CA -1.834 53.556 55.300 0.149 0.000 0.905 296 M CB 3.647 36.197 32.600 -0.083 0.000 1.692 296 M HN 0.301 nan 8.290 nan 0.000 0.462 297 P HA 0.236 nan 4.420 nan 0.000 0.279 297 P C -0.771 176.457 177.300 -0.120 0.000 1.239 297 P CA -0.238 62.669 63.100 -0.320 0.000 0.789 297 P CB 0.908 32.118 31.700 -0.816 0.000 0.933 298 L N 3.681 124.928 121.223 0.041 0.000 3.062 298 L HA 0.291 4.631 4.340 0.001 0.000 0.255 298 L C -0.244 176.805 176.870 0.299 0.000 1.274 298 L CA -0.380 54.545 54.840 0.143 0.000 1.047 298 L CB -0.604 41.559 42.059 0.173 0.000 1.402 298 L HN 0.486 nan 8.230 nan 0.000 0.550 299 Y N -3.141 117.289 120.300 0.217 0.000 2.689 299 Y HA 0.830 5.380 4.550 0.001 0.000 0.333 299 Y C -0.263 175.794 175.900 0.262 0.000 1.208 299 Y CA -1.394 56.849 58.100 0.239 0.000 1.055 299 Y CB 0.827 39.416 38.460 0.215 0.000 1.304 299 Y HN -0.129 nan 8.280 nan 0.000 0.455 300 G N 0.931 109.991 108.800 0.435 0.000 2.481 300 G HA2 0.665 4.626 3.960 0.001 0.000 0.315 300 G HA3 0.665 4.626 3.960 0.001 0.000 0.315 300 G C -1.543 173.612 174.900 0.425 0.000 1.231 300 G CA -1.477 43.858 45.100 0.393 0.000 0.968 300 G HN 0.557 nan 8.290 nan 0.000 0.482 301 R N 0.778 121.448 120.500 0.284 0.000 2.295 301 R HA 0.460 4.801 4.340 0.001 0.000 0.324 301 R C -0.110 176.107 176.300 -0.139 0.000 0.968 301 R CA -0.387 55.755 56.100 0.069 0.000 0.837 301 R CB 1.697 32.011 30.300 0.022 0.000 1.133 301 R HN 0.684 nan 8.270 nan 0.000 0.450 302 S N 2.216 117.756 115.700 -0.266 0.000 2.651 302 S HA 0.727 5.197 4.470 0.001 0.000 0.291 302 S C -0.476 173.577 174.600 -0.912 0.000 1.141 302 S CA -0.643 57.292 58.200 -0.443 0.000 1.027 302 S CB 1.128 64.225 63.200 -0.171 0.000 1.043 302 S HN 0.377 nan 8.310 nan 0.000 0.530 303 F N 0.021 119.745 119.950 -0.377 0.000 2.557 303 F HA 0.700 5.227 4.527 0.001 0.000 0.316 303 F C 0.304 176.072 175.800 -0.053 0.000 1.141 303 F CA -0.786 57.054 58.000 -0.267 0.000 0.922 303 F CB 1.901 40.624 39.000 -0.462 0.000 1.194 303 F HN 0.936 nan 8.300 nan 0.000 0.443 304 A N 2.252 125.316 122.820 0.406 0.000 2.294 304 A HA 0.615 4.936 4.320 0.001 0.000 0.330 304 A C 0.124 177.950 177.584 0.402 0.000 1.133 304 A CA -0.765 51.580 52.037 0.513 0.000 0.836 304 A CB 0.340 19.646 19.000 0.510 0.000 1.190 304 A HN 0.878 nan 8.150 nan 0.000 0.492 305 N N -0.017 118.881 118.700 0.330 0.000 2.696 305 N HA -0.138 4.603 4.740 0.001 0.000 0.256 305 N C -0.393 175.266 175.510 0.249 0.000 1.031 305 N CA 1.525 54.719 53.050 0.241 0.000 0.730 305 N CB -1.069 37.527 38.487 0.182 0.000 0.894 305 N HN 0.806 nan 8.380 nan 0.000 0.544 306 T N -1.041 113.679 114.554 0.277 0.000 2.909 306 T HA 0.277 4.627 4.350 0.001 0.000 0.299 306 T C 0.547 175.388 174.700 0.235 0.000 1.073 306 T CA -0.648 61.588 62.100 0.227 0.000 0.999 306 T CB 1.300 70.289 68.868 0.201 0.000 1.098 306 T HN -0.022 nan 8.240 nan 0.000 0.477 307 D N 2.081 122.544 120.400 0.105 0.000 2.234 307 D HA 0.254 4.894 4.640 0.001 0.000 0.205 307 D C 1.092 177.266 176.300 -0.211 0.000 0.962 307 D CA 1.084 55.113 54.000 0.049 0.000 0.855 307 D CB 0.340 41.142 40.800 0.002 0.000 0.951 307 D HN 0.823 nan 8.370 nan 0.000 0.500 308 G N -0.409 108.241 108.800 -0.249 0.000 2.323 308 G HA2 0.214 4.174 3.960 0.001 0.000 0.291 308 G HA3 0.214 4.174 3.960 0.001 0.000 0.291 308 G C -3.019 171.635 174.900 -0.411 0.000 1.278 308 G CA -0.965 43.859 45.100 -0.460 0.000 0.860 308 G HN -0.249 nan 8.290 nan 0.000 0.504 309 P HA 0.378 nan 4.420 nan 0.000 0.268 309 P C 0.783 177.861 177.300 -0.371 0.000 1.204 309 P CA 1.931 64.681 63.100 -0.584 0.000 0.768 309 P CB 0.950 32.236 31.700 -0.691 0.000 0.842 310 G N 1.095 109.675 108.800 -0.366 0.000 2.198 310 G HA2 -0.201 3.759 3.960 0.001 0.000 0.257 310 G HA3 -0.201 3.759 3.960 0.001 0.000 0.257 310 G C -0.045 174.756 174.900 -0.165 0.000 1.042 310 G CA -0.115 44.850 45.100 -0.225 0.000 0.791 310 G HN 0.477 nan 8.290 nan 0.000 0.502 311 K N -0.614 119.681 120.400 -0.175 0.000 2.400 311 K HA 0.579 4.899 4.320 0.001 0.000 0.246 311 K C -2.751 173.848 176.600 -0.002 0.000 0.995 311 K CA -2.240 53.996 56.287 -0.085 0.000 0.840 311 K CB 1.689 34.137 32.500 -0.086 0.000 1.293 311 K HN -0.072 nan 8.250 nan 0.000 0.445 312 P HA 0.048 nan 4.420 nan 0.000 0.268 312 P C -1.062 176.332 177.300 0.156 0.000 1.208 312 P CA 0.280 63.414 63.100 0.057 0.000 0.777 312 P CB 0.156 31.860 31.700 0.006 0.000 0.875 313 Y N -0.348 119.967 120.300 0.025 0.000 2.689 313 Y HA 0.745 5.295 4.550 0.001 0.000 0.333 313 Y C -1.307 174.652 175.900 0.099 0.000 1.190 313 Y CA -1.482 56.668 58.100 0.084 0.000 1.063 313 Y CB 1.236 39.782 38.460 0.144 0.000 1.294 313 Y HN 0.184 nan 8.280 nan 0.000 0.466 314 N N 0.666 119.454 118.700 0.148 0.000 2.571 314 N HA 0.523 5.263 4.740 0.001 0.000 0.286 314 N C -0.569 175.059 175.510 0.196 0.000 1.138 314 N CA 0.671 53.735 53.050 0.023 0.000 0.859 314 N CB 1.534 40.039 38.487 0.030 0.000 1.414 314 N HN 1.512 nan 8.380 nan 0.000 0.529 315 G N 0.619 109.541 108.800 0.203 0.000 2.781 315 G HA2 -0.131 3.830 3.960 0.001 0.000 0.683 315 G HA3 -0.131 3.830 3.960 0.001 0.000 0.683 315 G C 0.217 175.331 174.900 0.356 0.000 1.390 315 G CA -0.228 45.018 45.100 0.244 0.000 0.850 315 G HN 1.322 nan 8.290 nan 0.000 0.557 316 V N -1.584 118.471 119.914 0.235 0.000 3.346 316 V HA 0.687 4.808 4.120 0.001 0.000 0.309 316 V C 1.716 178.017 176.094 0.345 0.000 1.457 316 V CA 1.061 63.460 62.300 0.166 0.000 1.069 316 V CB -0.259 31.535 31.823 -0.049 0.000 0.944 316 V HN 2.991 nan 8.190 nan 0.000 0.449 317 G N 1.269 110.281 108.800 0.354 0.000 2.645 317 G HA2 -0.239 3.721 3.960 0.001 0.000 0.246 317 G HA3 -0.239 3.721 3.960 0.001 0.000 0.246 317 G C -0.239 174.772 174.900 0.185 0.000 1.322 317 G CA 0.580 45.876 45.100 0.327 0.000 0.898 317 G HN 0.636 nan 8.290 nan 0.000 0.573 318 Q N -0.687 119.211 119.800 0.164 0.000 2.500 318 Q HA 0.610 4.951 4.340 0.001 0.000 0.173 318 Q C 0.823 176.434 176.000 -0.648 0.000 1.079 318 Q CA -0.047 55.683 55.803 -0.121 0.000 0.960 318 Q CB 0.668 29.358 28.738 -0.080 0.000 2.832 318 Q HN 1.560 nan 8.270 nan 0.000 0.476 319 G N -1.172 106.923 108.800 -1.175 0.000 2.489 319 G HA2 0.237 4.197 3.960 0.001 0.000 0.305 319 G HA3 0.237 4.197 3.960 0.001 0.000 0.305 319 G C -0.346 173.785 174.900 -1.282 0.000 1.311 319 G CA -0.270 43.683 45.100 -1.912 0.000 0.813 319 G HN 0.378 nan 8.290 nan 0.000 0.480 320 S N -1.174 113.938 115.700 -0.979 0.000 2.341 320 S HA 0.053 4.523 4.470 0.001 0.000 0.216 320 S C 1.367 175.168 174.600 -1.332 0.000 1.034 320 S CA 1.570 59.165 58.200 -1.008 0.000 0.964 320 S CB -0.119 62.565 63.200 -0.860 0.000 0.882 320 S HN 0.589 nan 8.310 nan 0.000 0.469 321 W N 1.646 122.860 121.300 -0.143 0.000 2.773 321 W HA 0.351 5.011 4.660 0.001 0.000 0.297 321 W C 0.279 176.728 176.519 -0.117 0.000 1.050 321 W CA -0.527 56.770 57.345 -0.080 0.000 1.467 321 W CB 0.634 30.094 29.460 -0.001 0.000 0.977 321 W HN 0.208 nan 8.180 nan 0.000 0.573 322 E N 0.479 120.626 120.200 -0.089 0.000 2.352 322 E HA 0.266 4.616 4.350 0.001 0.000 0.280 322 E C -0.790 175.655 176.600 -0.258 0.000 0.930 322 E CA -0.976 55.348 56.400 -0.126 0.000 0.765 322 E CB 0.761 30.416 29.700 -0.075 0.000 1.219 322 E HN -0.282 nan 8.360 nan 0.000 0.434 323 N N 0.952 119.517 118.700 -0.225 0.000 2.458 323 N HA 0.235 4.976 4.740 0.001 0.000 0.258 323 N C 0.994 176.365 175.510 -0.231 0.000 1.219 323 N CA 1.695 54.591 53.050 -0.258 0.000 0.902 323 N CB 1.016 39.417 38.487 -0.143 0.000 1.076 323 N HN 0.959 nan 8.380 nan 0.000 0.455 324 G N -0.306 108.334 108.800 -0.268 0.000 2.175 324 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 324 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 324 G C -0.387 174.395 174.900 -0.197 0.000 0.982 324 G CA 0.219 45.215 45.100 -0.174 0.000 0.641 324 G HN 0.512 nan 8.290 nan 0.000 0.527 325 V N -0.199 119.505 119.914 -0.349 0.000 2.577 325 V HA 0.772 4.893 4.120 0.001 0.000 0.303 325 V C -0.716 175.178 176.094 -0.334 0.000 1.042 325 V CA -0.848 61.350 62.300 -0.171 0.000 0.872 325 V CB 1.422 33.171 31.823 -0.124 0.000 0.998 325 V HN 0.318 nan 8.190 nan 0.000 0.423 326 W N 1.249 122.608 121.300 0.098 0.000 2.785 326 W HA 0.565 5.226 4.660 0.001 0.000 0.333 326 W C -0.295 176.303 176.519 0.132 0.000 1.062 326 W CA -0.647 56.728 57.345 0.050 0.000 1.233 326 W CB 1.050 30.513 29.460 0.005 0.000 1.413 326 W HN 0.416 nan 8.180 nan 0.000 0.489 327 D N 1.400 121.998 120.400 0.330 0.000 2.455 327 D HA -0.116 4.524 4.640 0.001 0.000 0.241 327 D C 0.841 177.277 176.300 0.227 0.000 1.138 327 D CA 0.177 54.362 54.000 0.308 0.000 0.877 327 D CB 0.543 41.505 40.800 0.269 0.000 1.187 327 D HN 0.466 nan 8.370 nan 0.000 0.451 328 Y N 3.588 123.954 120.300 0.110 0.000 2.207 328 Y HA -0.250 4.300 4.550 0.001 0.000 0.287 328 Y C 1.944 177.826 175.900 -0.031 0.000 1.156 328 Y CA 1.900 60.000 58.100 -0.000 0.000 1.182 328 Y CB -0.008 38.484 38.460 0.054 0.000 0.979 328 Y HN 0.427 nan 8.280 nan 0.000 0.521 329 K N -0.000 120.289 120.400 -0.184 0.000 2.442 329 K HA 0.037 4.357 4.320 0.001 0.000 0.198 329 K C 1.587 178.055 176.600 -0.220 0.000 1.044 329 K CA 1.153 57.266 56.287 -0.291 0.000 0.948 329 K CB -0.363 32.083 32.500 -0.091 0.000 0.762 329 K HN 0.296 nan 8.250 nan 0.000 0.472 330 A N 1.111 123.842 122.820 -0.149 0.000 2.308 330 A HA 0.300 4.621 4.320 0.001 0.000 0.217 330 A C 0.401 177.854 177.584 -0.217 0.000 1.216 330 A CA -0.403 51.565 52.037 -0.115 0.000 0.864 330 A CB 0.062 19.070 19.000 0.013 0.000 0.902 330 A HN 0.188 nan 8.150 nan 0.000 0.499 331 L N 0.878 121.898 121.223 -0.340 0.000 2.330 331 L HA 0.457 4.798 4.340 0.001 0.000 0.271 331 L C -2.360 174.335 176.870 -0.292 0.000 1.013 331 L CA -2.430 52.156 54.840 -0.423 0.000 0.816 331 L CB 1.906 43.454 42.059 -0.852 0.000 1.287 331 L HN 0.013 nan 8.230 nan 0.000 0.435 332 P HA 0.182 nan 4.420 nan 0.000 0.276 332 P C -1.472 175.737 177.300 -0.151 0.000 1.252 332 P CA -0.624 62.410 63.100 -0.111 0.000 0.802 332 P CB 0.853 32.580 31.700 0.044 0.000 1.035 333 Q N 0.160 119.855 119.800 -0.174 0.000 2.306 333 Q HA 0.496 4.837 4.340 0.001 0.000 0.241 333 Q C 0.243 176.172 176.000 -0.118 0.000 0.948 333 Q CA -0.777 54.917 55.803 -0.182 0.000 0.886 333 Q CB 0.624 29.205 28.738 -0.262 0.000 1.227 333 Q HN 0.525 nan 8.270 nan 0.000 0.457 334 A N 0.766 123.522 122.820 -0.107 0.000 2.561 334 A HA 0.334 4.655 4.320 0.001 0.000 0.234 334 A C 1.239 178.778 177.584 -0.075 0.000 1.055 334 A CA 0.876 52.865 52.037 -0.079 0.000 0.756 334 A CB -0.735 18.222 19.000 -0.071 0.000 0.986 334 A HN 1.031 nan 8.150 nan 0.000 0.505 335 G N 0.381 109.146 108.800 -0.058 0.000 2.225 335 G HA2 0.148 4.108 3.960 0.001 0.000 0.254 335 G HA3 0.148 4.108 3.960 0.001 0.000 0.254 335 G C 0.549 175.418 174.900 -0.050 0.000 0.988 335 G CA 0.652 45.720 45.100 -0.053 0.000 0.625 335 G HN 2.270 nan 8.290 nan 0.000 0.527 336 A N -0.191 122.600 122.820 -0.049 0.000 2.306 336 A HA 0.837 5.157 4.320 0.001 0.000 0.330 336 A C 0.183 177.741 177.584 -0.044 0.000 1.146 336 A CA 0.647 52.662 52.037 -0.036 0.000 0.827 336 A CB 1.166 20.161 19.000 -0.009 0.000 1.178 336 A HN 0.678 nan 8.150 nan 0.000 0.490 337 T N 1.945 116.460 114.554 -0.065 0.000 2.829 337 T HA 0.373 4.723 4.350 0.001 0.000 0.280 337 T C -0.379 174.095 174.700 -0.378 0.000 0.999 337 T CA -0.390 61.602 62.100 -0.180 0.000 0.983 337 T CB 1.034 69.804 68.868 -0.164 0.000 0.968 337 T HN 0.683 nan 8.240 nan 0.000 0.446 338 E N 2.370 122.359 120.200 -0.353 0.000 2.331 338 E HA 0.244 4.595 4.350 0.001 0.000 0.272 338 E C -0.451 175.734 176.600 -0.692 0.000 1.036 338 E CA -0.533 55.629 56.400 -0.398 0.000 0.864 338 E CB 0.626 30.222 29.700 -0.174 0.000 1.035 338 E HN 0.528 nan 8.360 nan 0.000 0.408 339 H N 0.400 119.190 119.070 -0.467 0.000 2.717 339 H HA 0.389 4.945 4.556 0.001 0.000 0.366 339 H C -0.881 174.197 175.328 -0.417 0.000 1.132 339 H CA -0.637 55.104 56.048 -0.512 0.000 1.180 339 H CB 1.630 30.868 29.762 -0.873 0.000 1.678 339 H HN 0.153 nan 8.280 nan 0.000 0.537 340 V N 3.909 123.778 119.914 -0.075 0.000 2.604 340 V HA 0.309 4.430 4.120 0.001 0.000 0.305 340 V C 0.094 176.195 176.094 0.012 0.000 1.043 340 V CA -0.733 61.543 62.300 -0.039 0.000 0.888 340 V CB 2.289 34.090 31.823 -0.036 0.000 0.995 340 V HN 0.518 nan 8.190 nan 0.000 0.429 341 L N 6.648 127.881 121.223 0.017 0.000 2.502 341 L HA 0.336 4.677 4.340 0.001 0.000 0.247 341 L C -1.301 175.560 176.870 -0.015 0.000 1.180 341 L CA -1.373 53.471 54.840 0.006 0.000 0.956 341 L CB 1.710 43.762 42.059 -0.012 0.000 1.282 341 L HN 0.476 nan 8.230 nan 0.000 0.470 342 P HA -0.215 nan 4.420 nan 0.000 0.217 342 P C 0.527 177.841 177.300 0.023 0.000 1.151 342 P CA 1.361 64.465 63.100 0.006 0.000 0.849 342 P CB 0.417 32.122 31.700 0.008 0.000 0.787 343 D N -0.252 120.156 120.400 0.013 0.000 2.371 343 D HA -0.022 4.618 4.640 0.001 0.000 0.221 343 D C 1.676 178.032 176.300 0.092 0.000 0.986 343 D CA 0.684 54.693 54.000 0.016 0.000 0.899 343 D CB -0.200 40.580 40.800 -0.034 0.000 0.902 343 D HN 0.452 nan 8.370 nan 0.000 0.530 344 I N -4.349 116.263 120.570 0.069 0.000 4.240 344 I HA 0.250 4.421 4.170 0.001 0.000 0.331 344 I C 0.006 176.121 176.117 -0.003 0.000 1.381 344 I CA -0.328 61.026 61.300 0.091 0.000 1.136 344 I CB 0.017 38.001 38.000 -0.028 0.000 1.137 344 I HN -0.281 nan 8.210 nan 0.000 0.411 345 M N 1.824 121.421 119.600 -0.004 0.000 2.516 345 M HA -0.191 4.289 4.480 0.001 0.000 0.183 345 M C -0.175 176.078 176.300 -0.078 0.000 0.928 345 M CA 0.856 56.123 55.300 -0.054 0.000 0.573 345 M CB -1.479 31.047 32.600 -0.122 0.000 1.126 345 M HN 0.690 nan 8.290 nan 0.000 0.859 346 A N 0.603 123.375 122.820 -0.081 0.000 2.539 346 A HA 0.947 5.267 4.320 0.001 0.000 0.296 346 A C -0.104 177.469 177.584 -0.018 0.000 1.073 346 A CA 0.099 52.092 52.037 -0.074 0.000 0.700 346 A CB 1.845 20.701 19.000 -0.239 0.000 1.296 346 A HN 0.683 nan 8.150 nan 0.000 0.405 347 S N -0.150 115.558 115.700 0.013 0.000 2.627 347 S HA 0.947 5.418 4.470 0.001 0.000 0.283 347 S C -0.902 173.710 174.600 0.021 0.000 1.127 347 S CA -0.525 57.648 58.200 -0.045 0.000 0.863 347 S CB 1.475 64.559 63.200 -0.193 0.000 1.121 347 S HN 1.988 nan 8.310 nan 0.000 0.479 348 Y N -1.602 118.601 120.300 -0.161 0.000 2.641 348 Y HA 0.773 5.323 4.550 0.001 0.000 0.333 348 Y C -0.851 175.028 175.900 -0.035 0.000 1.174 348 Y CA -0.897 57.125 58.100 -0.129 0.000 1.057 348 Y CB 0.626 39.132 38.460 0.076 0.000 1.322 348 Y HN 0.959 nan 8.280 nan 0.000 0.457 349 S N 1.471 117.311 115.700 0.234 0.000 2.593 349 S HA 0.777 5.247 4.470 0.001 0.000 0.297 349 S C -1.680 173.163 174.600 0.406 0.000 1.112 349 S CA -0.566 57.756 58.200 0.204 0.000 1.043 349 S CB 2.082 65.468 63.200 0.310 0.000 1.054 349 S HN 0.969 nan 8.310 nan 0.000 0.516 350 Y N 0.741 121.140 120.300 0.165 0.000 2.479 350 Y HA 0.489 5.039 4.550 0.001 0.000 0.338 350 Y C -1.802 174.198 175.900 0.166 0.000 1.055 350 Y CA -0.988 57.262 58.100 0.249 0.000 1.023 350 Y CB 1.987 40.707 38.460 0.432 0.000 1.287 350 Y HN 0.854 nan 8.280 nan 0.000 0.447 351 D N 4.393 124.446 120.400 -0.579 0.000 2.453 351 D HA 0.429 5.070 4.640 0.001 0.000 0.238 351 D C 0.355 176.255 176.300 -0.667 0.000 1.088 351 D CA 0.274 54.038 54.000 -0.393 0.000 0.854 351 D CB 1.895 42.602 40.800 -0.155 0.000 1.076 351 D HN 0.816 nan 8.370 nan 0.000 0.533 352 A N 2.848 125.427 122.820 -0.403 0.000 1.933 352 A HA -0.162 4.158 4.320 0.001 0.000 0.218 352 A C 2.087 179.630 177.584 -0.068 0.000 1.175 352 A CA 2.182 54.130 52.037 -0.148 0.000 0.628 352 A CB -0.697 18.375 19.000 0.119 0.000 0.814 352 A HN 0.652 nan 8.150 nan 0.000 0.444 353 T N -0.417 114.098 114.554 -0.065 0.000 2.788 353 T HA -0.174 4.176 4.350 0.001 0.000 0.268 353 T C 1.050 175.733 174.700 -0.028 0.000 1.044 353 T CA 1.657 63.739 62.100 -0.029 0.000 1.139 353 T CB -0.637 68.214 68.868 -0.029 0.000 0.867 353 T HN 0.674 nan 8.240 nan 0.000 0.454 354 N N 0.005 118.672 118.700 -0.054 0.000 2.200 354 N HA 0.237 4.978 4.740 0.001 0.000 0.224 354 N C -0.141 175.389 175.510 0.034 0.000 1.179 354 N CA -0.590 52.452 53.050 -0.014 0.000 0.877 354 N CB 0.023 38.488 38.487 -0.037 0.000 1.072 354 N HN 0.390 nan 8.380 nan 0.000 0.519 355 K N -0.199 120.182 120.400 -0.032 0.000 3.077 355 K HA -0.224 4.096 4.320 0.001 0.000 0.264 355 K C -1.140 175.580 176.600 0.200 0.000 1.008 355 K CA 0.426 56.748 56.287 0.058 0.000 0.740 355 K CB -1.750 30.871 32.500 0.202 0.000 1.273 355 K HN 0.321 nan 8.250 nan 0.000 0.477 356 F N 1.445 121.325 119.950 -0.116 0.000 2.385 356 F HA 0.415 4.942 4.527 0.001 0.000 0.360 356 F C -0.219 175.637 175.800 0.093 0.000 1.122 356 F CA -1.579 56.433 58.000 0.019 0.000 1.090 356 F CB 0.856 39.833 39.000 -0.038 0.000 1.150 356 F HN 0.071 nan 8.300 nan 0.000 0.472 357 L N 7.622 128.804 121.223 -0.068 0.000 2.329 357 L HA 0.696 5.036 4.340 0.001 0.000 0.279 357 L C -1.377 175.440 176.870 -0.088 0.000 1.014 357 L CA -0.652 54.269 54.840 0.135 0.000 0.814 357 L CB 1.303 43.514 42.059 0.253 0.000 1.257 357 L HN 0.493 nan 8.230 nan 0.000 0.424 358 I N 3.422 124.056 120.570 0.106 0.000 2.499 358 I HA 0.316 4.486 4.170 0.001 0.000 0.288 358 I C -0.423 175.916 176.117 0.369 0.000 1.048 358 I CA -0.594 60.795 61.300 0.148 0.000 1.062 358 I CB 2.043 40.098 38.000 0.092 0.000 1.238 358 I HN 0.642 nan 8.210 nan 0.000 0.426 359 S N 6.988 122.887 115.700 0.332 0.000 2.404 359 S HA 0.603 5.074 4.470 0.001 0.000 0.309 359 S C -0.966 173.834 174.600 0.333 0.000 1.076 359 S CA -0.300 58.080 58.200 0.300 0.000 1.095 359 S CB -0.118 63.236 63.200 0.257 0.000 0.972 359 S HN 0.479 nan 8.310 nan 0.000 0.484 360 Y N 0.885 121.279 120.300 0.156 0.000 2.655 360 Y HA 0.681 5.231 4.550 0.001 0.000 0.336 360 Y C -1.186 174.758 175.900 0.074 0.000 1.154 360 Y CA -1.584 56.567 58.100 0.085 0.000 1.055 360 Y CB 0.390 38.933 38.460 0.138 0.000 1.295 360 Y HN 0.248 nan 8.280 nan 0.000 0.465 361 D N 2.082 122.532 120.400 0.083 0.000 2.225 361 D HA 0.224 4.865 4.640 0.001 0.000 0.248 361 D C -0.580 175.733 176.300 0.022 0.000 1.096 361 D CA -0.104 53.877 54.000 -0.032 0.000 0.863 361 D CB 1.080 41.853 40.800 -0.043 0.000 1.156 361 D HN 0.704 nan 8.370 nan 0.000 0.450 362 N N 1.208 119.904 118.700 -0.007 0.000 2.563 362 N HA 0.392 5.132 4.740 0.001 0.000 0.288 362 N C -2.371 173.173 175.510 0.056 0.000 1.246 362 N CA -1.685 51.443 53.050 0.130 0.000 0.946 362 N CB 0.005 38.561 38.487 0.116 0.000 1.213 362 N HN -0.108 nan 8.380 nan 0.000 0.578 363 P HA -0.192 nan 4.420 nan 0.000 0.216 363 P C 1.317 178.645 177.300 0.046 0.000 1.150 363 P CA 1.633 64.777 63.100 0.072 0.000 0.843 363 P CB 0.220 31.981 31.700 0.101 0.000 0.787 364 Q N -0.264 119.558 119.800 0.037 0.000 2.084 364 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 364 Q C 1.892 177.901 176.000 0.014 0.000 0.978 364 Q CA 1.570 57.386 55.803 0.022 0.000 0.844 364 Q CB -0.500 28.245 28.738 0.011 0.000 0.898 364 Q HN 0.028 nan 8.270 nan 0.000 0.426 365 V N 0.934 120.848 119.914 0.000 0.000 2.407 365 V HA -0.253 3.867 4.120 0.001 0.000 0.248 365 V C 2.344 178.442 176.094 0.007 0.000 1.055 365 V CA 1.672 63.966 62.300 -0.010 0.000 1.049 365 V CB -0.939 30.864 31.823 -0.033 0.000 0.662 365 V HN 0.525 nan 8.190 nan 0.000 0.455 366 A N 0.168 123.001 122.820 0.023 0.000 1.933 366 A HA -0.235 4.085 4.320 0.001 0.000 0.218 366 A C 2.110 179.732 177.584 0.064 0.000 1.175 366 A CA 1.978 54.051 52.037 0.060 0.000 0.628 366 A CB -0.624 18.420 19.000 0.073 0.000 0.814 366 A HN 0.586 nan 8.150 nan 0.000 0.444 367 N N 0.069 118.800 118.700 0.050 0.000 2.120 367 N HA -0.088 4.652 4.740 0.001 0.000 0.188 367 N C 1.729 177.267 175.510 0.045 0.000 1.024 367 N CA 1.400 54.479 53.050 0.048 0.000 0.852 367 N CB -0.405 38.106 38.487 0.041 0.000 1.003 367 N HN 0.510 nan 8.380 nan 0.000 0.424 368 L N 1.248 122.493 121.223 0.037 0.000 2.046 368 L HA -0.136 4.205 4.340 0.001 0.000 0.208 368 L C 2.190 179.091 176.870 0.053 0.000 1.077 368 L CA 1.208 56.072 54.840 0.041 0.000 0.747 368 L CB -0.239 41.833 42.059 0.021 0.000 0.896 368 L HN 0.095 nan 8.230 nan 0.000 0.432 369 K N -0.903 119.516 120.400 0.031 0.000 2.217 369 K HA -0.111 4.210 4.320 0.001 0.000 0.202 369 K C 2.374 179.027 176.600 0.089 0.000 1.051 369 K CA 1.147 57.462 56.287 0.046 0.000 0.952 369 K CB -0.053 32.450 32.500 0.004 0.000 0.736 369 K HN 0.126 nan 8.250 nan 0.000 0.453 370 S N 0.323 116.056 115.700 0.055 0.000 2.371 370 S HA -0.074 4.397 4.470 0.001 0.000 0.224 370 S C 2.071 176.675 174.600 0.007 0.000 1.029 370 S CA 1.337 59.544 58.200 0.013 0.000 0.978 370 S CB -0.288 62.924 63.200 0.020 0.000 0.833 370 S HN 0.453 nan 8.310 nan 0.000 0.466 371 G N -0.502 108.331 108.800 0.054 0.000 2.422 371 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 371 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 371 G C 1.284 176.253 174.900 0.114 0.000 1.140 371 G CA 0.900 46.041 45.100 0.067 0.000 0.775 371 G HN 0.602 nan 8.290 nan 0.000 0.545 372 Y N 1.225 121.520 120.300 -0.008 0.000 2.145 372 Y HA -0.059 4.492 4.550 0.001 0.000 0.286 372 Y C 2.599 178.484 175.900 -0.025 0.000 1.145 372 Y CA 1.223 59.321 58.100 -0.005 0.000 1.148 372 Y CB -0.281 38.161 38.460 -0.031 0.000 0.981 372 Y HN 0.170 nan 8.280 nan 0.000 0.507 373 I N 0.300 120.873 120.570 0.006 0.000 2.151 373 I HA -0.398 3.773 4.170 0.001 0.000 0.243 373 I C 2.400 178.448 176.117 -0.116 0.000 1.080 373 I CA 1.840 63.065 61.300 -0.124 0.000 1.339 373 I CB -0.397 37.503 38.000 -0.167 0.000 1.039 373 I HN 0.223 nan 8.210 nan 0.000 0.409 374 K N 0.497 120.836 120.400 -0.102 0.000 2.026 374 K HA -0.155 4.165 4.320 0.001 0.000 0.208 374 K C 2.283 178.899 176.600 0.028 0.000 1.048 374 K CA 1.889 58.181 56.287 0.007 0.000 0.929 374 K CB -0.406 32.099 32.500 0.008 0.000 0.713 374 K HN 0.431 nan 8.250 nan 0.000 0.439 375 S N 1.383 117.077 115.700 -0.011 0.000 2.400 375 S HA -0.099 4.372 4.470 0.001 0.000 0.232 375 S C 1.922 176.486 174.600 -0.060 0.000 1.025 375 S CA 0.944 59.136 58.200 -0.013 0.000 0.993 375 S CB -0.356 62.855 63.200 0.019 0.000 0.808 375 S HN 0.224 nan 8.310 nan 0.000 0.478 376 L N 0.598 121.732 121.223 -0.149 0.000 2.554 376 L HA 0.309 4.649 4.340 0.001 0.000 0.225 376 L C 1.675 178.498 176.870 -0.077 0.000 1.104 376 L CA 0.366 55.106 54.840 -0.166 0.000 0.866 376 L CB -0.739 41.108 42.059 -0.353 0.000 1.047 376 L HN 0.611 nan 8.230 nan 0.000 0.468 377 G N 1.491 110.287 108.800 -0.005 0.000 2.225 377 G HA2 -0.261 3.699 3.960 0.001 0.000 0.264 377 G HA3 -0.261 3.699 3.960 0.001 0.000 0.264 377 G C 0.204 175.133 174.900 0.050 0.000 1.060 377 G CA -0.090 45.043 45.100 0.056 0.000 0.833 377 G HN 0.209 nan 8.290 nan 0.000 0.498 378 L N -0.748 120.500 121.223 0.042 0.000 2.476 378 L HA 0.412 4.753 4.340 0.001 0.000 0.264 378 L C 2.075 179.006 176.870 0.101 0.000 1.224 378 L CA 0.347 55.192 54.840 0.009 0.000 0.821 378 L CB 0.327 42.349 42.059 -0.063 0.000 1.101 378 L HN 0.213 nan 8.230 nan 0.000 0.488 379 G N -0.267 108.548 108.800 0.025 0.000 2.679 379 G HA2 0.352 4.313 3.960 0.001 0.000 0.212 379 G HA3 0.352 4.313 3.960 0.001 0.000 0.212 379 G C 0.595 175.507 174.900 0.019 0.000 1.137 379 G CA 0.708 45.808 45.100 -0.000 0.000 0.787 379 G HN 1.003 nan 8.290 nan 0.000 0.534 380 G N -1.624 107.209 108.800 0.056 0.000 2.278 380 G HA2 0.534 4.494 3.960 0.001 0.000 0.265 380 G HA3 0.534 4.494 3.960 0.001 0.000 0.265 380 G C -1.097 173.715 174.900 -0.148 0.000 1.329 380 G CA -0.210 44.892 45.100 0.004 0.000 1.017 380 G HN 1.146 nan 8.290 nan 0.000 0.472 381 A N -0.501 122.175 122.820 -0.240 0.000 2.374 381 A HA 0.920 5.241 4.320 0.001 0.000 0.317 381 A C -0.283 176.950 177.584 -0.584 0.000 1.094 381 A CA -0.299 51.441 52.037 -0.496 0.000 0.765 381 A CB 1.935 20.515 19.000 -0.700 0.000 1.268 381 A HN 1.778 nan 8.150 nan 0.000 0.438 382 M N 2.114 121.325 119.600 -0.648 0.000 2.501 382 M HA 0.569 5.049 4.480 0.001 0.000 0.293 382 M C -2.368 173.731 176.300 -0.335 0.000 1.192 382 M CA -0.505 54.635 55.300 -0.267 0.000 0.886 382 M CB 1.718 34.361 32.600 0.071 0.000 1.710 382 M HN 0.802 nan 8.290 nan 0.000 0.457 383 W N 3.075 124.559 121.300 0.305 0.000 3.032 383 W HA 0.454 5.115 4.660 0.001 0.000 0.335 383 W C -1.363 175.393 176.519 0.395 0.000 1.154 383 W CA -0.628 56.893 57.345 0.294 0.000 1.204 383 W CB 1.670 31.221 29.460 0.153 0.000 1.416 383 W HN 0.711 nan 8.180 nan 0.000 0.521 384 W N 4.941 126.467 121.300 0.376 0.000 2.554 384 W HA 0.344 5.005 4.660 0.001 0.000 0.324 384 W C -1.451 175.206 176.519 0.231 0.000 1.018 384 W CA -0.656 56.825 57.345 0.227 0.000 1.243 384 W CB 1.614 31.074 29.460 0.000 0.000 1.345 384 W HN 0.556 nan 8.180 nan 0.000 0.441 385 D N 1.019 121.270 120.400 -0.248 0.000 2.523 385 D HA 0.316 4.957 4.640 0.001 0.000 0.236 385 D C 0.998 177.103 176.300 -0.326 0.000 1.094 385 D CA -0.376 53.236 54.000 -0.645 0.000 0.942 385 D CB 1.716 41.670 40.800 -1.410 0.000 1.447 385 D HN 0.080 nan 8.370 nan 0.000 0.479 386 S N 0.223 115.754 115.700 -0.282 0.000 2.420 386 S HA -0.279 4.192 4.470 0.001 0.000 0.237 386 S C 1.772 176.073 174.600 -0.498 0.000 1.023 386 S CA 1.432 59.522 58.200 -0.183 0.000 0.991 386 S CB -1.050 62.222 63.200 0.121 0.000 0.792 386 S HN 0.617 nan 8.310 nan 0.000 0.488 387 S N 1.465 116.665 115.700 -0.833 0.000 2.515 387 S HA 0.036 4.506 4.470 0.001 0.000 0.231 387 S C 1.515 175.843 174.600 -0.453 0.000 0.987 387 S CA 0.577 58.092 58.200 -1.143 0.000 0.936 387 S CB -0.592 62.074 63.200 -0.890 0.000 0.766 387 S HN 0.776 nan 8.310 nan 0.000 0.528 388 S N -0.082 115.494 115.700 -0.206 0.000 2.602 388 S HA 0.294 4.764 4.470 0.001 0.000 0.240 388 S C -0.204 174.458 174.600 0.104 0.000 0.992 388 S CA -0.624 57.587 58.200 0.018 0.000 0.971 388 S CB -0.133 63.161 63.200 0.156 0.000 0.855 388 S HN 0.383 nan 8.310 nan 0.000 0.481 389 D N 2.319 122.746 120.400 0.045 0.000 2.354 389 D HA 0.331 4.971 4.640 0.001 0.000 0.247 389 D C 0.009 176.379 176.300 0.116 0.000 1.138 389 D CA -0.160 53.931 54.000 0.151 0.000 0.958 389 D CB 0.842 41.634 40.800 -0.014 0.000 1.144 389 D HN 0.156 nan 8.370 nan 0.000 0.458 390 K N -0.308 120.195 120.400 0.171 0.000 2.098 390 K HA 0.398 4.719 4.320 0.001 0.000 0.244 390 K C 0.129 176.753 176.600 0.040 0.000 1.014 390 K CA -0.616 55.687 56.287 0.026 0.000 0.917 390 K CB 0.946 33.417 32.500 -0.047 0.000 1.072 390 K HN 0.567 nan 8.250 nan 0.000 0.477 391 T N -2.140 112.422 114.554 0.014 0.000 2.936 391 T HA 0.680 5.031 4.350 0.001 0.000 0.282 391 T C 0.623 175.333 174.700 0.016 0.000 1.003 391 T CA -0.140 61.969 62.100 0.014 0.000 1.005 391 T CB 1.457 70.331 68.868 0.010 0.000 1.097 391 T HN 0.843 nan 8.240 nan 0.000 0.532 392 G N 0.976 109.784 108.800 0.013 0.000 2.584 392 G HA2 -0.238 3.723 3.960 0.001 0.000 0.229 392 G HA3 -0.238 3.723 3.960 0.001 0.000 0.229 392 G C 0.935 175.849 174.900 0.023 0.000 1.320 392 G CA 0.749 45.858 45.100 0.015 0.000 0.891 392 G HN 1.869 nan 8.290 nan 0.000 0.573 393 S N -0.771 114.945 115.700 0.026 0.000 2.447 393 S HA -0.004 4.466 4.470 0.001 0.000 0.233 393 S C 1.367 176.001 174.600 0.056 0.000 1.006 393 S CA 1.915 60.135 58.200 0.034 0.000 0.957 393 S CB 0.043 63.261 63.200 0.029 0.000 0.773 393 S HN 0.571 nan 8.310 nan 0.000 0.507 394 D N 1.995 122.438 120.400 0.072 0.000 2.363 394 D HA 0.110 4.751 4.640 0.001 0.000 0.226 394 D C 0.614 177.038 176.300 0.208 0.000 1.020 394 D CA 0.289 54.369 54.000 0.134 0.000 0.892 394 D CB -0.126 40.742 40.800 0.113 0.000 0.900 394 D HN 0.454 nan 8.370 nan 0.000 0.531 395 S N 0.482 116.255 115.700 0.121 0.000 2.537 395 S HA 0.043 4.513 4.470 0.001 0.000 0.286 395 S C 1.528 176.143 174.600 0.024 0.000 1.299 395 S CA -0.473 57.783 58.200 0.093 0.000 1.067 395 S CB 0.463 63.666 63.200 0.006 0.000 0.864 395 S HN 0.112 nan 8.310 nan 0.000 0.494 396 L N 5.290 126.474 121.223 -0.066 0.000 2.156 396 L HA -0.031 4.309 4.340 0.001 0.000 0.208 396 L C 2.155 178.908 176.870 -0.195 0.000 1.095 396 L CA 0.903 55.658 54.840 -0.142 0.000 0.770 396 L CB -0.424 41.480 42.059 -0.258 0.000 0.914 396 L HN 0.726 nan 8.230 nan 0.000 0.439 397 I N -0.319 119.947 120.570 -0.507 0.000 2.252 397 I HA -0.241 3.929 4.170 0.001 0.000 0.245 397 I C 2.472 178.475 176.117 -0.191 0.000 1.102 397 I CA 1.391 62.235 61.300 -0.761 0.000 1.385 397 I CB -0.386 37.053 38.000 -0.935 0.000 1.064 397 I HN 0.237 nan 8.210 nan 0.000 0.414 398 T N -0.071 114.418 114.554 -0.107 0.000 2.777 398 T HA -0.143 4.208 4.350 0.001 0.000 0.266 398 T C 1.908 176.630 174.700 0.037 0.000 1.040 398 T CA 1.907 64.002 62.100 -0.007 0.000 1.141 398 T CB -0.318 68.546 68.868 -0.006 0.000 0.868 398 T HN 0.343 nan 8.240 nan 0.000 0.444 399 T N 1.955 116.531 114.554 0.037 0.000 2.684 399 T HA -0.091 4.259 4.350 0.001 0.000 0.267 399 T C 2.177 176.938 174.700 0.101 0.000 1.036 399 T CA 1.072 63.210 62.100 0.063 0.000 1.148 399 T CB -0.558 68.347 68.868 0.061 0.000 0.863 399 T HN 0.144 nan 8.240 nan 0.000 0.436 400 V N 1.046 121.061 119.914 0.168 0.000 2.307 400 V HA -0.132 3.988 4.120 0.001 0.000 0.245 400 V C 2.672 178.892 176.094 0.211 0.000 1.045 400 V CA 1.239 63.681 62.300 0.236 0.000 1.024 400 V CB -0.694 31.426 31.823 0.494 0.000 0.651 400 V HN 0.298 nan 8.190 nan 0.000 0.449 401 V N 0.721 120.784 119.914 0.248 0.000 2.332 401 V HA -0.263 3.858 4.120 0.001 0.000 0.248 401 V C 2.371 178.531 176.094 0.110 0.000 1.055 401 V CA 2.236 64.684 62.300 0.248 0.000 1.038 401 V CB -0.855 31.136 31.823 0.280 0.000 0.651 401 V HN 0.565 nan 8.190 nan 0.000 0.450 402 N N 0.587 119.330 118.700 0.073 0.000 2.084 402 N HA -0.115 4.626 4.740 0.001 0.000 0.190 402 N C 1.869 177.401 175.510 0.035 0.000 1.030 402 N CA 1.714 54.785 53.050 0.034 0.000 0.849 402 N CB -0.618 37.887 38.487 0.030 0.000 1.012 402 N HN 0.483 nan 8.380 nan 0.000 0.423 403 A N 0.859 123.708 122.820 0.048 0.000 2.019 403 A HA -0.034 4.287 4.320 0.001 0.000 0.219 403 A C 2.179 179.772 177.584 0.015 0.000 1.164 403 A CA 0.840 52.898 52.037 0.035 0.000 0.644 403 A CB -0.598 18.428 19.000 0.043 0.000 0.805 403 A HN 0.252 nan 8.150 nan 0.000 0.449 404 L N -1.765 119.464 121.223 0.011 0.000 2.478 404 L HA 0.133 4.473 4.340 0.001 0.000 0.223 404 L C 1.640 178.539 176.870 0.047 0.000 1.140 404 L CA 0.695 55.511 54.840 -0.040 0.000 0.842 404 L CB -0.115 41.892 42.059 -0.087 0.000 0.953 404 L HN 0.608 nan 8.230 nan 0.000 0.452 405 G N -0.958 107.866 108.800 0.039 0.000 2.164 405 G HA2 0.051 4.012 3.960 0.001 0.000 0.154 405 G HA3 0.051 4.012 3.960 0.001 0.000 0.154 405 G C 0.514 175.406 174.900 -0.013 0.000 1.014 405 G CA -0.286 44.835 45.100 0.035 0.000 0.683 405 G HN 0.728 nan 8.290 nan 0.000 0.500 406 G N -1.373 107.398 108.800 -0.049 0.000 2.757 406 G HA2 0.255 4.216 3.960 0.001 0.000 0.638 406 G HA3 0.255 4.216 3.960 0.001 0.000 0.638 406 G C 0.995 175.664 174.900 -0.385 0.000 1.344 406 G CA 0.868 45.878 45.100 -0.150 0.000 0.855 406 G HN 1.835 nan 8.290 nan 0.000 0.537 407 T N -1.878 112.345 114.554 -0.552 0.000 3.051 407 T HA 0.183 4.533 4.350 0.001 0.000 0.269 407 T C 2.437 176.779 174.700 -0.596 0.000 1.127 407 T CA 1.754 63.215 62.100 -1.066 0.000 1.107 407 T CB -0.199 68.287 68.868 -0.637 0.000 0.898 407 T HN 1.898 nan 8.240 nan 0.000 0.517 408 G N 1.790 110.420 108.800 -0.282 0.000 2.443 408 G HA2 -0.061 3.900 3.960 0.001 0.000 0.219 408 G HA3 -0.061 3.900 3.960 0.001 0.000 0.219 408 G C 1.505 176.379 174.900 -0.043 0.000 1.131 408 G CA 0.881 45.911 45.100 -0.117 0.000 0.775 408 G HN 0.731 nan 8.290 nan 0.000 0.547 409 V N -2.923 116.977 119.914 -0.023 0.000 3.623 409 V HA 0.398 4.519 4.120 0.001 0.000 0.271 409 V C 0.551 176.815 176.094 0.282 0.000 1.248 409 V CA -0.982 61.396 62.300 0.130 0.000 1.156 409 V CB -1.013 30.957 31.823 0.246 0.000 0.870 409 V HN -0.028 nan 8.190 nan 0.000 0.453 410 F N 2.356 122.368 119.950 0.102 0.000 2.518 410 F HA 0.335 4.863 4.527 0.001 0.000 0.359 410 F C 1.015 176.842 175.800 0.044 0.000 1.118 410 F CA -1.290 56.767 58.000 0.096 0.000 1.287 410 F CB 0.325 39.378 39.000 0.089 0.000 1.132 410 F HN 0.324 nan 8.300 nan 0.000 0.587 411 E N 2.670 122.993 120.200 0.204 0.000 2.414 411 E HA -0.023 4.328 4.350 0.001 0.000 0.263 411 E C -0.870 175.802 176.600 0.120 0.000 1.000 411 E CA -0.357 56.102 56.400 0.098 0.000 0.914 411 E CB 0.491 30.222 29.700 0.053 0.000 0.948 411 E HN 0.387 nan 8.360 nan 0.000 0.444 412 Q N 2.298 122.150 119.800 0.087 0.000 2.322 412 Q HA 0.337 4.677 4.340 0.001 0.000 0.265 412 Q C -1.141 174.892 176.000 0.054 0.000 0.985 412 Q CA -0.528 55.320 55.803 0.075 0.000 0.849 412 Q CB 1.894 30.669 28.738 0.062 0.000 1.274 412 Q HN 0.553 nan 8.270 nan 0.000 0.449 413 S N 2.160 117.887 115.700 0.045 0.000 2.561 413 S HA 0.181 4.652 4.470 0.001 0.000 0.292 413 S C -0.737 173.877 174.600 0.023 0.000 1.107 413 S CA -0.897 57.327 58.200 0.040 0.000 0.969 413 S CB 1.073 64.313 63.200 0.068 0.000 1.150 413 S HN 0.381 nan 8.310 nan 0.000 0.451 414 Q N 3.126 122.935 119.800 0.015 0.000 2.315 414 Q HA 0.116 4.456 4.340 0.001 0.000 0.289 414 Q C 0.525 176.533 176.000 0.012 0.000 1.044 414 Q CA 0.488 56.295 55.803 0.006 0.000 0.920 414 Q CB 0.260 28.997 28.738 -0.000 0.000 1.214 414 Q HN 0.899 nan 8.270 nan 0.000 0.392 415 N N 0.667 119.374 118.700 0.012 0.000 2.405 415 N HA 0.146 4.887 4.740 0.001 0.000 0.269 415 N C -0.597 174.953 175.510 0.067 0.000 1.249 415 N CA -0.551 52.529 53.050 0.049 0.000 0.974 415 N CB 0.554 39.061 38.487 0.034 0.000 1.204 415 N HN 0.372 nan 8.380 nan 0.000 0.565 416 E N -0.777 119.517 120.200 0.157 0.000 2.174 416 E HA 0.306 4.657 4.350 0.001 0.000 0.282 416 E C -0.410 176.310 176.600 0.201 0.000 0.992 416 E CA -0.271 56.218 56.400 0.148 0.000 0.803 416 E CB 0.599 30.455 29.700 0.261 0.000 1.090 416 E HN 0.655 nan 8.360 nan 0.000 0.396 417 L N 2.635 123.927 121.223 0.115 0.000 2.664 417 L HA 0.338 4.678 4.340 0.001 0.000 0.233 417 L C 0.035 177.075 176.870 0.283 0.000 1.113 417 L CA -0.065 54.908 54.840 0.220 0.000 0.896 417 L CB 0.474 42.587 42.059 0.091 0.000 1.163 417 L HN 0.502 nan 8.230 nan 0.000 0.497 418 D N -0.442 119.954 120.400 -0.008 0.000 2.329 418 D HA 0.233 4.873 4.640 0.001 0.000 0.232 418 D C -1.160 174.905 176.300 -0.392 0.000 1.088 418 D CA -0.183 53.776 54.000 -0.068 0.000 0.835 418 D CB 0.677 41.443 40.800 -0.056 0.000 1.078 418 D HN -0.079 nan 8.370 nan 0.000 0.495 419 Y N 4.962 125.337 120.300 0.126 0.000 2.748 419 Y HA 0.250 4.801 4.550 0.001 0.000 0.359 419 Y C -1.517 174.430 175.900 0.078 0.000 1.030 419 Y CA -1.587 56.590 58.100 0.127 0.000 1.169 419 Y CB 1.464 39.958 38.460 0.056 0.000 1.127 419 Y HN 0.393 nan 8.280 nan 0.000 0.644 420 P HA -0.192 nan 4.420 nan 0.000 0.216 420 P C 0.827 178.173 177.300 0.077 0.000 1.150 420 P CA 1.721 64.861 63.100 0.065 0.000 0.843 420 P CB 0.357 32.068 31.700 0.019 0.000 0.787 421 V N -3.196 116.793 119.914 0.124 0.000 2.993 421 V HA 0.343 4.463 4.120 0.001 0.000 0.377 421 V C 0.622 176.759 176.094 0.072 0.000 1.318 421 V CA -0.709 61.648 62.300 0.095 0.000 1.312 421 V CB -0.717 31.176 31.823 0.116 0.000 1.342 421 V HN -0.007 nan 8.190 nan 0.000 0.544 422 S N 1.461 117.202 115.700 0.068 0.000 2.523 422 S HA 0.211 4.681 4.470 0.001 0.000 0.275 422 S C 1.365 175.907 174.600 -0.096 0.000 1.281 422 S CA 0.206 58.409 58.200 0.004 0.000 1.050 422 S CB 1.390 64.614 63.200 0.040 0.000 0.937 422 S HN 0.832 nan 8.310 nan 0.000 0.492 423 Q N 3.508 123.163 119.800 -0.241 0.000 2.364 423 Q HA -0.074 4.266 4.340 0.001 0.000 0.207 423 Q C -0.665 175.064 176.000 -0.451 0.000 0.970 423 Q CA 1.147 56.728 55.803 -0.371 0.000 0.888 423 Q CB -0.341 28.091 28.738 -0.509 0.000 0.951 423 Q HN 0.740 nan 8.270 nan 0.000 0.469 424 Y N 2.237 122.487 120.300 -0.083 0.000 2.365 424 Y HA 0.124 4.675 4.550 0.001 0.000 0.340 424 Y C 0.714 176.551 175.900 -0.106 0.000 1.016 424 Y CA -0.971 57.065 58.100 -0.106 0.000 1.196 424 Y CB 0.917 39.274 38.460 -0.173 0.000 1.167 424 Y HN 0.036 nan 8.280 nan 0.000 0.509 425 D N 1.799 122.229 120.400 0.050 0.000 2.097 425 D HA -0.209 4.432 4.640 0.001 0.000 0.195 425 D C 1.626 177.914 176.300 -0.020 0.000 0.989 425 D CA 1.699 55.705 54.000 0.011 0.000 0.827 425 D CB -0.038 40.776 40.800 0.023 0.000 0.966 425 D HN 0.661 nan 8.370 nan 0.000 0.456 426 N N 1.698 120.371 118.700 -0.045 0.000 2.120 426 N HA -0.172 4.569 4.740 0.001 0.000 0.188 426 N C 2.085 177.479 175.510 -0.193 0.000 1.024 426 N CA 0.756 53.736 53.050 -0.116 0.000 0.852 426 N CB -1.012 37.366 38.487 -0.183 0.000 1.003 426 N HN 0.283 nan 8.380 nan 0.000 0.424 427 L N 0.070 121.145 121.223 -0.247 0.000 2.131 427 L HA 0.088 4.429 4.340 0.001 0.000 0.206 427 L C 2.861 179.582 176.870 -0.249 0.000 1.087 427 L CA 0.706 55.289 54.840 -0.428 0.000 0.767 427 L CB -0.202 41.563 42.059 -0.490 0.000 0.917 427 L HN 0.098 nan 8.230 nan 0.000 0.441 428 R N 0.129 120.574 120.500 -0.092 0.000 2.120 428 R HA -0.153 4.187 4.340 0.001 0.000 0.234 428 R C 0.999 177.298 176.300 -0.002 0.000 1.123 428 R CA 1.849 57.947 56.100 -0.003 0.000 0.975 428 R CB -0.261 30.043 30.300 0.007 0.000 0.866 428 R HN 0.543 nan 8.270 nan 0.000 0.446 429 N N -0.869 117.811 118.700 -0.033 0.000 2.295 429 N HA 0.104 4.844 4.740 0.001 0.000 0.221 429 N C 0.132 175.638 175.510 -0.005 0.000 1.129 429 N CA 0.301 53.344 53.050 -0.012 0.000 0.836 429 N CB 1.097 39.577 38.487 -0.012 0.000 1.040 429 N HN 0.375 nan 8.380 nan 0.000 0.494 430 G N 1.430 110.221 108.800 -0.016 0.000 2.155 430 G HA2 -0.353 3.607 3.960 0.001 0.000 0.257 430 G HA3 -0.353 3.607 3.960 0.001 0.000 0.257 430 G C 0.355 175.309 174.900 0.090 0.000 0.983 430 G CA 0.254 45.403 45.100 0.081 0.000 0.676 430 G HN 0.360 nan 8.290 nan 0.000 0.528 431 M N -0.678 118.882 119.600 -0.067 0.000 3.355 431 M HA -0.131 4.350 4.480 0.001 0.000 0.169 431 M C 0.561 176.868 176.300 0.010 0.000 1.360 431 M CA 0.580 55.850 55.300 -0.050 0.000 0.874 431 M CB -0.954 31.649 32.600 0.005 0.000 1.274 431 M HN 0.570 nan 8.290 nan 0.000 0.621 432 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 432 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 432 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 432 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481