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 3chf_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 0.000 177.593 177.584 0.015 0.000 1.274 39 A CA 0.000 52.048 52.037 0.019 0.000 0.836 39 A CB 0.000 19.011 19.000 0.018 0.000 0.831 40 S N 0.617 116.329 115.700 0.021 0.000 2.579 40 S HA 0.871 5.341 4.470 0.001 0.000 0.272 40 S C -0.008 174.599 174.600 0.012 0.000 1.141 40 S CA 0.030 58.238 58.200 0.012 0.000 0.843 40 S CB 1.288 64.493 63.200 0.009 0.000 1.122 40 S HN 2.206 nan 8.310 nan 0.000 0.468 41 S N 0.705 116.400 115.700 -0.008 0.000 2.600 41 S HA 0.877 5.347 4.470 0.001 0.000 0.265 41 S C 0.647 175.216 174.600 -0.052 0.000 1.325 41 S CA 0.095 58.279 58.200 -0.027 0.000 1.002 41 S CB 0.388 63.561 63.200 -0.045 0.000 0.921 41 S HN 2.183 nan 8.310 nan 0.000 0.554 42 G N -0.238 108.503 108.800 -0.097 0.000 2.323 42 G HA2 0.373 4.333 3.960 0.001 0.000 0.291 42 G HA3 0.373 4.333 3.960 0.001 0.000 0.291 42 G C -1.966 172.823 174.900 -0.185 0.000 1.278 42 G CA -1.020 43.980 45.100 -0.167 0.000 0.860 42 G HN 0.612 nan 8.290 nan 0.000 0.504 43 Y N 0.986 121.341 120.300 0.092 0.000 2.309 43 Y HA 0.602 5.153 4.550 0.001 0.000 0.327 43 Y C 1.495 177.367 175.900 -0.045 0.000 1.172 43 Y CA -0.049 58.075 58.100 0.040 0.000 1.280 43 Y CB 0.809 39.338 38.460 0.114 0.000 1.234 43 Y HN 0.291 nan 8.280 nan 0.000 0.512 44 R N 0.744 121.243 120.500 -0.001 0.000 2.486 44 R HA 0.556 4.897 4.340 0.001 0.000 0.286 44 R C -0.594 175.592 176.300 -0.190 0.000 0.999 44 R CA -0.810 55.184 56.100 -0.176 0.000 0.993 44 R CB 1.472 31.520 30.300 -0.421 0.000 1.084 44 R HN 0.551 nan 8.270 nan 0.000 0.487 45 S N 1.883 117.438 115.700 -0.242 0.000 2.745 45 S HA 0.352 4.822 4.470 0.001 0.000 0.283 45 S C -0.951 173.709 174.600 0.101 0.000 1.170 45 S CA -0.641 57.520 58.200 -0.065 0.000 1.119 45 S CB 0.691 63.722 63.200 -0.280 0.000 1.035 45 S HN 0.300 nan 8.310 nan 0.000 0.483 46 V N 4.844 124.855 119.914 0.162 0.000 2.513 46 V HA 0.778 4.899 4.120 0.001 0.000 0.299 46 V C -0.214 176.074 176.094 0.324 0.000 1.035 46 V CA -0.675 61.742 62.300 0.194 0.000 0.889 46 V CB 1.685 33.567 31.823 0.099 0.000 0.988 46 V HN 0.607 nan 8.190 nan 0.000 0.440 47 V N 4.694 124.754 119.914 0.243 0.000 2.888 47 V HA 0.574 4.695 4.120 0.001 0.000 0.309 47 V C -1.686 174.477 176.094 0.114 0.000 1.114 47 V CA -0.550 61.925 62.300 0.293 0.000 0.940 47 V CB 2.338 34.332 31.823 0.285 0.000 1.021 47 V HN 0.748 nan 8.190 nan 0.000 0.426 48 Y N 5.251 125.636 120.300 0.141 0.000 2.313 48 Y HA 0.502 5.052 4.550 0.001 0.000 0.332 48 Y C -0.265 175.522 175.900 -0.188 0.000 1.071 48 Y CA -0.014 58.080 58.100 -0.011 0.000 1.169 48 Y CB 1.470 39.893 38.460 -0.061 0.000 1.192 48 Y HN 0.632 nan 8.280 nan 0.000 0.487 49 F N 5.110 124.976 119.950 -0.141 0.000 2.426 49 F HA 0.572 5.099 4.527 0.001 0.000 0.348 49 F C -0.685 174.835 175.800 -0.467 0.000 1.124 49 F CA -1.283 56.588 58.000 -0.215 0.000 1.008 49 F CB 0.622 39.598 39.000 -0.040 0.000 1.139 49 F HN 0.234 nan 8.300 nan 0.000 0.452 50 V N 4.317 123.499 119.914 -1.220 0.000 2.509 50 V HA 0.302 4.422 4.120 0.001 0.000 0.284 50 V C 0.748 176.128 176.094 -1.189 0.000 1.047 50 V CA -0.546 60.881 62.300 -1.454 0.000 0.952 50 V CB 1.272 31.681 31.823 -2.357 0.000 0.988 50 V HN 0.867 nan 8.190 nan 0.000 0.469 51 N N 3.978 122.239 118.700 -0.731 0.000 2.453 51 N HA -0.150 4.590 4.740 0.001 0.000 0.183 51 N C 1.133 176.630 175.510 -0.020 0.000 1.041 51 N CA 1.709 54.631 53.050 -0.212 0.000 0.900 51 N CB -0.644 37.780 38.487 -0.105 0.000 0.961 51 N HN 0.996 nan 8.380 nan 0.000 0.443 52 W N -1.131 120.128 121.300 -0.068 0.000 3.180 52 W HA 0.609 5.270 4.660 0.001 0.000 0.254 52 W C 1.565 178.026 176.519 -0.097 0.000 1.318 52 W CA -0.173 57.223 57.345 0.085 0.000 1.608 52 W CB -0.318 29.238 29.460 0.161 0.000 1.124 52 W HN 0.098 nan 8.180 nan 0.000 0.694 53 A N 2.273 124.767 122.820 -0.543 0.000 2.121 53 A HA -0.103 4.218 4.320 0.001 0.000 0.218 53 A C 1.907 179.330 177.584 -0.267 0.000 1.154 53 A CA 1.418 53.138 52.037 -0.528 0.000 0.679 53 A CB -1.048 17.472 19.000 -0.800 0.000 0.795 53 A HN 0.700 nan 8.150 nan 0.000 0.458 54 I N -4.584 115.841 120.570 -0.243 0.000 3.176 54 I HA -0.014 4.156 4.170 0.001 0.000 0.275 54 I C 1.536 177.516 176.117 -0.229 0.000 1.298 54 I CA 0.490 61.674 61.300 -0.192 0.000 1.445 54 I CB -0.322 37.546 38.000 -0.220 0.000 1.075 54 I HN 0.216 nan 8.210 nan 0.000 0.482 55 Y N 1.972 122.303 120.300 0.052 0.000 3.098 55 Y HA 0.407 4.958 4.550 0.001 0.000 0.204 55 Y C 2.625 178.510 175.900 -0.025 0.000 0.896 55 Y CA 0.926 59.062 58.100 0.060 0.000 1.051 55 Y CB -1.301 37.215 38.460 0.092 0.000 1.077 55 Y HN -0.095 nan 8.280 nan 0.000 0.463 56 G N -0.003 108.864 108.800 0.111 0.000 2.442 56 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 56 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 56 G C 1.528 176.243 174.900 -0.308 0.000 1.141 56 G CA 0.923 46.014 45.100 -0.016 0.000 0.763 56 G HN 0.320 nan 8.290 nan 0.000 0.554 57 R N -0.344 119.743 120.500 -0.688 0.000 2.237 57 R HA -0.009 4.331 4.340 0.001 0.000 0.219 57 R C 1.123 177.344 176.300 -0.133 0.000 1.080 57 R CA 0.471 56.212 56.100 -0.598 0.000 0.995 57 R CB -0.233 29.638 30.300 -0.714 0.000 0.875 57 R HN 0.350 nan 8.270 nan 0.000 0.462 58 N N 0.926 119.595 118.700 -0.052 0.000 2.714 58 N HA -0.260 4.480 4.740 0.001 0.000 0.252 58 N C -1.472 174.091 175.510 0.088 0.000 1.014 58 N CA 0.776 53.854 53.050 0.046 0.000 0.735 58 N CB -1.183 37.355 38.487 0.084 0.000 0.924 58 N HN 0.455 nan 8.380 nan 0.000 0.540 59 H N 0.129 119.158 119.070 -0.069 0.000 2.589 59 H HA 0.619 5.175 4.556 0.001 0.000 0.335 59 H C -0.523 174.864 175.328 0.098 0.000 1.019 59 H CA -0.686 55.341 56.048 -0.036 0.000 1.213 59 H CB 0.558 30.226 29.762 -0.157 0.000 1.472 59 H HN 0.370 nan 8.280 nan 0.000 0.508 60 N N 4.972 123.550 118.700 -0.204 0.000 2.432 60 N HA 0.242 4.983 4.740 0.001 0.000 0.292 60 N C -2.077 173.211 175.510 -0.369 0.000 1.193 60 N CA -1.881 51.083 53.050 -0.143 0.000 0.878 60 N CB 1.741 40.086 38.487 -0.236 0.000 1.252 60 N HN 0.368 nan 8.380 nan 0.000 0.520 61 P HA -0.171 nan 4.420 nan 0.000 0.216 61 P C 0.578 177.610 177.300 -0.446 0.000 1.150 61 P CA 1.403 64.051 63.100 -0.755 0.000 0.843 61 P CB 0.210 31.415 31.700 -0.825 0.000 0.787 62 Q N -0.652 118.894 119.800 -0.424 0.000 2.297 62 Q HA -0.154 4.187 4.340 0.001 0.000 0.208 62 Q C 1.356 177.232 176.000 -0.207 0.000 0.981 62 Q CA 1.252 56.875 55.803 -0.300 0.000 0.876 62 Q CB -0.863 27.692 28.738 -0.304 0.000 0.921 62 Q HN 0.354 nan 8.270 nan 0.000 0.446 63 D N -0.454 119.816 120.400 -0.216 0.000 2.355 63 D HA 0.026 4.666 4.640 0.001 0.000 0.218 63 D C 0.041 176.326 176.300 -0.024 0.000 1.004 63 D CA 0.177 54.115 54.000 -0.103 0.000 0.880 63 D CB 0.164 40.919 40.800 -0.074 0.000 0.911 63 D HN 0.266 nan 8.370 nan 0.000 0.528 64 L N 2.614 123.801 121.223 -0.061 0.000 2.456 64 L HA 0.098 4.439 4.340 0.001 0.000 0.272 64 L C -1.629 175.240 176.870 -0.001 0.000 1.189 64 L CA -1.149 53.698 54.840 0.013 0.000 0.846 64 L CB 0.182 42.230 42.059 -0.018 0.000 1.111 64 L HN -0.182 nan 8.230 nan 0.000 0.475 65 P HA 0.016 nan 4.420 nan 0.000 0.225 65 P C 0.986 178.299 177.300 0.023 0.000 1.813 65 P CA -0.219 62.886 63.100 0.009 0.000 1.013 65 P CB 0.220 31.918 31.700 -0.004 0.000 1.961 66 V N 0.654 120.572 119.914 0.005 0.000 2.453 66 V HA -0.256 3.865 4.120 0.001 0.000 0.252 66 V C 1.788 177.913 176.094 0.052 0.000 1.068 66 V CA 1.547 63.853 62.300 0.011 0.000 1.070 66 V CB -1.479 30.326 31.823 -0.028 0.000 0.664 66 V HN 0.210 nan 8.190 nan 0.000 0.461 67 E N 0.231 120.464 120.200 0.056 0.000 2.418 67 E HA 0.010 4.360 4.350 0.001 0.000 0.197 67 E C 1.874 178.586 176.600 0.186 0.000 1.026 67 E CA 0.478 56.931 56.400 0.088 0.000 0.862 67 E CB -0.088 29.637 29.700 0.041 0.000 0.799 67 E HN 0.618 nan 8.360 nan 0.000 0.518 68 R N 0.255 120.875 120.500 0.200 0.000 2.507 68 R HA 0.289 4.629 4.340 0.001 0.000 0.298 68 R C -0.259 176.256 176.300 0.358 0.000 0.999 68 R CA -0.011 56.293 56.100 0.340 0.000 1.082 68 R CB 0.485 30.890 30.300 0.176 0.000 1.246 68 R HN 0.017 nan 8.270 nan 0.000 0.553 69 L N -1.128 120.224 121.223 0.216 0.000 2.350 69 L HA 0.391 4.731 4.340 0.001 0.000 0.260 69 L C 1.104 177.921 176.870 -0.088 0.000 1.015 69 L CA -0.513 54.341 54.840 0.022 0.000 0.821 69 L CB 2.354 44.449 42.059 0.061 0.000 1.370 69 L HN -0.017 nan 8.230 nan 0.000 0.416 70 T N -4.197 110.254 114.554 -0.172 0.000 2.978 70 T HA 0.262 4.612 4.350 0.001 0.000 0.248 70 T C 0.195 174.738 174.700 -0.262 0.000 1.018 70 T CA 0.156 62.141 62.100 -0.192 0.000 1.026 70 T CB 0.094 68.850 68.868 -0.186 0.000 1.032 70 T HN 0.534 nan 8.240 nan 0.000 0.485 71 H N -0.286 118.780 119.070 -0.005 0.000 2.806 71 H HA 0.753 5.310 4.556 0.001 0.000 0.367 71 H C -1.498 173.860 175.328 0.050 0.000 1.136 71 H CA -0.741 55.343 56.048 0.061 0.000 1.178 71 H CB 2.264 32.113 29.762 0.144 0.000 1.718 71 H HN 0.045 nan 8.280 nan 0.000 0.540 72 V N 4.041 124.047 119.914 0.153 0.000 2.444 72 V HA 0.288 4.408 4.120 0.001 0.000 0.294 72 V C -0.597 175.541 176.094 0.074 0.000 1.022 72 V CA -0.698 61.660 62.300 0.097 0.000 0.850 72 V CB 1.535 33.395 31.823 0.062 0.000 0.992 72 V HN 0.532 nan 8.190 nan 0.000 0.426 73 L N 5.000 126.199 121.223 -0.040 0.000 2.280 73 L HA 0.463 4.804 4.340 0.001 0.000 0.287 73 L C -0.873 176.029 176.870 0.054 0.000 1.023 73 L CA -0.669 54.107 54.840 -0.106 0.000 0.819 73 L CB 1.155 42.892 42.059 -0.538 0.000 1.212 73 L HN 0.615 nan 8.230 nan 0.000 0.420 74 Y N 3.374 123.659 120.300 -0.024 0.000 2.452 74 Y HA 0.475 5.026 4.550 0.001 0.000 0.348 74 Y C 0.210 176.108 175.900 -0.002 0.000 0.985 74 Y CA -0.616 57.502 58.100 0.031 0.000 1.214 74 Y CB 0.980 39.476 38.460 0.060 0.000 1.136 74 Y HN 0.629 nan 8.280 nan 0.000 0.523 75 A N 6.456 129.021 122.820 -0.425 0.000 2.317 75 A HA 0.769 5.089 4.320 0.001 0.000 0.327 75 A C -1.686 175.618 177.584 -0.466 0.000 1.178 75 A CA -0.369 51.284 52.037 -0.640 0.000 0.817 75 A CB 0.368 18.604 19.000 -1.273 0.000 1.189 75 A HN 0.633 nan 8.150 nan 0.000 0.489 76 F N 0.298 120.366 119.950 0.196 0.000 2.599 76 F HA 0.682 5.209 4.527 0.001 0.000 0.311 76 F C 0.527 176.421 175.800 0.156 0.000 1.076 76 F CA -0.419 57.729 58.000 0.247 0.000 0.937 76 F CB 2.238 41.484 39.000 0.411 0.000 1.282 76 F HN 0.755 nan 8.300 nan 0.000 0.460 77 A N 1.797 124.776 122.820 0.266 0.000 2.295 77 A HA 0.648 4.968 4.320 0.001 0.000 0.318 77 A C -0.573 176.851 177.584 -0.268 0.000 1.134 77 A CA -0.435 51.575 52.037 -0.045 0.000 0.827 77 A CB 0.827 19.780 19.000 -0.078 0.000 1.136 77 A HN 0.706 nan 8.150 nan 0.000 0.493 78 N N -0.639 117.586 118.700 -0.792 0.000 2.518 78 N HA 0.581 5.322 4.740 0.001 0.000 0.284 78 N C -1.440 173.583 175.510 -0.811 0.000 1.230 78 N CA -0.414 51.970 53.050 -1.111 0.000 0.941 78 N CB 1.746 39.188 38.487 -1.742 0.000 1.219 78 N HN 0.597 nan 8.380 nan 0.000 0.560 79 V N 1.133 120.686 119.914 -0.601 0.000 2.638 79 V HA 0.506 4.627 4.120 0.001 0.000 0.306 79 V C -0.844 175.157 176.094 -0.153 0.000 1.052 79 V CA -0.819 61.285 62.300 -0.327 0.000 0.885 79 V CB 1.244 32.845 31.823 -0.369 0.000 0.999 79 V HN 0.648 nan 8.190 nan 0.000 0.424 80 R N 7.905 128.416 120.500 0.019 0.000 2.347 80 R HA 0.265 4.605 4.340 0.001 0.000 0.304 80 R C -1.667 174.590 176.300 -0.071 0.000 1.072 80 R CA -1.297 54.795 56.100 -0.012 0.000 0.980 80 R CB 0.983 31.261 30.300 -0.037 0.000 0.986 80 R HN 0.607 nan 8.270 nan 0.000 0.448 81 P HA -0.220 nan 4.420 nan 0.000 0.217 81 P C 0.679 177.941 177.300 -0.063 0.000 1.150 81 P CA 1.413 64.452 63.100 -0.102 0.000 0.832 81 P CB 0.252 31.887 31.700 -0.107 0.000 0.787 82 E N 0.271 120.440 120.200 -0.052 0.000 2.274 82 E HA -0.081 4.269 4.350 0.001 0.000 0.194 82 E C 1.427 178.011 176.600 -0.026 0.000 0.996 82 E CA 1.791 58.168 56.400 -0.037 0.000 0.840 82 E CB -1.260 28.416 29.700 -0.039 0.000 0.772 82 E HN 0.384 nan 8.360 nan 0.000 0.491 83 T N -4.747 109.792 114.554 -0.025 0.000 2.969 83 T HA 0.423 4.773 4.350 0.001 0.000 0.258 83 T C 1.486 176.198 174.700 0.019 0.000 0.962 83 T CA 0.628 62.722 62.100 -0.010 0.000 0.903 83 T CB 0.496 69.348 68.868 -0.026 0.000 1.177 83 T HN 0.307 nan 8.240 nan 0.000 0.511 84 G N 1.780 110.596 108.800 0.028 0.000 2.179 84 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 84 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 84 G C -0.131 174.812 174.900 0.071 0.000 0.977 84 G CA 0.334 45.499 45.100 0.108 0.000 0.641 84 G HN 0.952 nan 8.290 nan 0.000 0.533 85 E N 0.549 120.752 120.200 0.004 0.000 2.415 85 E HA 0.367 4.717 4.350 0.001 0.000 0.263 85 E C 0.137 176.709 176.600 -0.046 0.000 0.995 85 E CA -0.319 56.063 56.400 -0.029 0.000 0.915 85 E CB 0.609 30.287 29.700 -0.037 0.000 0.951 85 E HN 0.161 nan 8.360 nan 0.000 0.449 86 V N 6.402 126.211 119.914 -0.176 0.000 2.439 86 V HA 0.327 4.448 4.120 0.001 0.000 0.282 86 V C -0.727 175.351 176.094 -0.027 0.000 1.039 86 V CA -0.365 61.769 62.300 -0.277 0.000 0.913 86 V CB 0.348 31.816 31.823 -0.593 0.000 0.983 86 V HN 0.613 nan 8.190 nan 0.000 0.460 87 Y N 3.154 123.336 120.300 -0.196 0.000 2.571 87 Y HA 0.765 5.315 4.550 0.001 0.000 0.341 87 Y C -0.709 175.155 175.900 -0.060 0.000 1.076 87 Y CA -1.973 56.062 58.100 -0.107 0.000 1.029 87 Y CB 1.160 39.560 38.460 -0.100 0.000 1.308 87 Y HN 0.368 nan 8.280 nan 0.000 0.461 88 M N 2.137 121.797 119.600 0.099 0.000 2.245 88 M HA 0.181 4.662 4.480 0.001 0.000 0.330 88 M C 0.896 177.251 176.300 0.090 0.000 1.098 88 M CA 0.580 55.939 55.300 0.098 0.000 1.172 88 M CB 0.780 33.495 32.600 0.192 0.000 1.467 88 M HN 1.000 nan 8.290 nan 0.000 0.454 89 T N -3.372 111.240 114.554 0.096 0.000 3.054 89 T HA 0.160 4.510 4.350 0.001 0.000 0.255 89 T C 0.008 174.843 174.700 0.224 0.000 1.035 89 T CA -0.145 62.028 62.100 0.122 0.000 0.941 89 T CB 0.212 69.150 68.868 0.117 0.000 1.026 89 T HN 0.589 nan 8.240 nan 0.000 0.533 90 D N 1.377 121.933 120.400 0.260 0.000 2.319 90 D HA 0.234 4.875 4.640 0.001 0.000 0.237 90 D C 1.166 177.644 176.300 0.296 0.000 1.353 90 D CA 0.056 54.239 54.000 0.306 0.000 0.992 90 D CB 1.607 42.633 40.800 0.376 0.000 1.368 90 D HN 0.152 nan 8.370 nan 0.000 0.564 91 S N 3.157 119.020 115.700 0.272 0.000 2.383 91 S HA -0.158 4.312 4.470 0.001 0.000 0.229 91 S C 1.967 176.739 174.600 0.287 0.000 1.030 91 S CA 0.383 58.731 58.200 0.247 0.000 1.002 91 S CB -0.591 62.741 63.200 0.220 0.000 0.829 91 S HN 0.733 nan 8.310 nan 0.000 0.467 92 W N 2.567 123.964 121.300 0.161 0.000 2.353 92 W HA -0.124 4.536 4.660 0.001 0.000 0.319 92 W C 2.498 179.098 176.519 0.135 0.000 1.207 92 W CA 1.546 58.980 57.345 0.147 0.000 1.291 92 W CB -0.657 28.909 29.460 0.177 0.000 1.159 92 W HN 0.457 nan 8.180 nan 0.000 0.478 93 A N 0.776 123.674 122.820 0.131 0.000 1.898 93 A HA -0.204 4.116 4.320 0.001 0.000 0.216 93 A C 1.658 179.282 177.584 0.068 0.000 1.181 93 A CA 1.994 54.013 52.037 -0.030 0.000 0.620 93 A CB -0.982 18.094 19.000 0.127 0.000 0.819 93 A HN 0.305 nan 8.150 nan 0.000 0.442 94 D N -0.083 120.423 120.400 0.177 0.000 2.091 94 D HA -0.078 4.562 4.640 0.001 0.000 0.199 94 D C 1.756 178.060 176.300 0.007 0.000 0.980 94 D CA 1.989 56.096 54.000 0.179 0.000 0.831 94 D CB -0.210 40.732 40.800 0.238 0.000 0.987 94 D HN 0.712 nan 8.370 nan 0.000 0.460 95 I N -3.366 117.208 120.570 0.007 0.000 4.557 95 I HA 0.292 4.463 4.170 0.001 0.000 0.333 95 I C 1.094 177.237 176.117 0.043 0.000 1.332 95 I CA -0.121 61.147 61.300 -0.055 0.000 1.240 95 I CB 0.475 38.407 38.000 -0.113 0.000 1.312 95 I HN -0.254 nan 8.210 nan 0.000 0.457 96 E N 1.950 122.179 120.200 0.048 0.000 2.244 96 E HA 0.144 4.494 4.350 0.001 0.000 0.196 96 E C 0.581 177.112 176.600 -0.115 0.000 0.939 96 E CA -0.262 56.213 56.400 0.124 0.000 0.884 96 E CB 0.427 30.286 29.700 0.266 0.000 0.850 96 E HN 0.273 nan 8.360 nan 0.000 0.481 97 K N 1.723 121.698 120.400 -0.708 0.000 2.527 97 K HA -0.058 4.262 4.320 0.001 0.000 0.278 97 K C -0.702 175.561 176.600 -0.561 0.000 0.981 97 K CA 0.479 55.983 56.287 -1.305 0.000 1.009 97 K CB 0.353 31.861 32.500 -1.653 0.000 0.895 97 K HN 0.121 nan 8.250 nan 0.000 0.493 98 H N 2.352 121.030 119.070 -0.653 0.000 2.458 98 H HA 0.208 4.765 4.556 0.001 0.000 0.330 98 H C -0.995 174.014 175.328 -0.530 0.000 1.111 98 H CA -0.799 54.942 56.048 -0.513 0.000 1.245 98 H CB 0.836 30.302 29.762 -0.493 0.000 1.456 98 H HN 0.464 nan 8.280 nan 0.000 0.488 99 Y N 1.676 121.839 120.300 -0.229 0.000 2.598 99 Y HA 0.233 4.784 4.550 0.001 0.000 0.340 99 Y C -2.004 173.777 175.900 -0.198 0.000 1.038 99 Y CA -2.640 55.354 58.100 -0.176 0.000 1.100 99 Y CB 1.043 39.400 38.460 -0.172 0.000 1.281 99 Y HN 0.586 nan 8.280 nan 0.000 0.488 100 P HA 0.122 nan 4.420 nan 0.000 0.262 100 P C 0.455 177.714 177.300 -0.070 0.000 1.182 100 P CA 1.979 65.060 63.100 -0.031 0.000 0.761 100 P CB 0.311 32.006 31.700 -0.008 0.000 0.795 101 G N 1.997 110.728 108.800 -0.114 0.000 2.218 101 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 101 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 101 G C -0.237 174.556 174.900 -0.179 0.000 0.994 101 G CA -0.453 44.577 45.100 -0.116 0.000 0.637 101 G HN 0.502 nan 8.290 nan 0.000 0.505 102 D N 0.913 121.113 120.400 -0.333 0.000 2.225 102 D HA 0.610 5.251 4.640 0.001 0.000 0.248 102 D C 0.013 175.879 176.300 -0.722 0.000 1.096 102 D CA 0.649 54.286 54.000 -0.606 0.000 0.863 102 D CB 1.700 41.773 40.800 -1.211 0.000 1.156 102 D HN 0.262 nan 8.370 nan 0.000 0.450 103 S N 1.731 117.144 115.700 -0.479 0.000 2.541 103 S HA 0.264 4.734 4.470 0.001 0.000 0.280 103 S C -0.101 174.445 174.600 -0.089 0.000 1.112 103 S CA -0.877 57.132 58.200 -0.319 0.000 0.925 103 S CB 0.574 63.706 63.200 -0.114 0.000 1.067 103 S HN 0.582 nan 8.310 nan 0.000 0.479 104 W N 2.294 123.631 121.300 0.061 0.000 2.825 104 W HA 0.020 4.681 4.660 0.001 0.000 0.243 104 W C 2.366 178.927 176.519 0.070 0.000 1.293 104 W CA 0.234 57.618 57.345 0.065 0.000 1.403 104 W CB 0.074 29.552 29.460 0.030 0.000 1.134 104 W HN 0.887 nan 8.180 nan 0.000 0.666 105 S N -0.791 115.057 115.700 0.245 0.000 2.447 105 S HA -0.125 4.345 4.470 0.001 0.000 0.233 105 S C 0.423 175.120 174.600 0.161 0.000 1.006 105 S CA 0.572 58.870 58.200 0.164 0.000 0.957 105 S CB -0.445 62.813 63.200 0.097 0.000 0.773 105 S HN 0.009 nan 8.310 nan 0.000 0.507 106 D N 3.565 124.090 120.400 0.208 0.000 2.450 106 D HA 0.195 4.836 4.640 0.001 0.000 0.247 106 D C 0.760 177.170 176.300 0.183 0.000 1.162 106 D CA 0.576 54.689 54.000 0.188 0.000 0.879 106 D CB 1.120 42.069 40.800 0.248 0.000 1.163 106 D HN 0.558 nan 8.370 nan 0.000 0.472 107 T N -0.828 113.797 114.554 0.118 0.000 2.847 107 T HA 0.588 4.938 4.350 0.001 0.000 0.279 107 T C 0.926 175.678 174.700 0.087 0.000 0.984 107 T CA -0.027 62.130 62.100 0.095 0.000 0.988 107 T CB 1.530 70.435 68.868 0.062 0.000 1.040 107 T HN 0.608 nan 8.240 nan 0.000 0.528 108 G N 1.435 110.275 108.800 0.066 0.000 2.553 108 G HA2 -0.201 3.759 3.960 0.001 0.000 0.242 108 G HA3 -0.201 3.759 3.960 0.001 0.000 0.242 108 G C -0.397 174.550 174.900 0.079 0.000 1.277 108 G CA 0.002 45.134 45.100 0.053 0.000 0.910 108 G HN 1.156 nan 8.290 nan 0.000 0.576 109 N N 1.667 120.412 118.700 0.074 0.000 2.444 109 N HA 0.470 5.210 4.740 0.001 0.000 0.262 109 N C -0.570 175.072 175.510 0.219 0.000 0.974 109 N CA -0.499 52.626 53.050 0.125 0.000 0.933 109 N CB 0.362 38.870 38.487 0.035 0.000 1.137 109 N HN 0.601 nan 8.380 nan 0.000 0.498 110 N N 1.438 120.286 118.700 0.248 0.000 2.292 110 N HA 0.368 5.109 4.740 0.001 0.000 0.303 110 N C -1.499 173.860 175.510 -0.251 0.000 1.140 110 N CA -0.561 52.515 53.050 0.044 0.000 0.788 110 N CB 2.589 41.058 38.487 -0.030 0.000 1.361 110 N HN 0.220 nan 8.380 nan 0.000 0.489 111 V N 2.139 121.619 119.914 -0.723 0.000 2.459 111 V HA 0.492 4.612 4.120 0.001 0.000 0.295 111 V C -1.183 174.350 176.094 -0.935 0.000 1.029 111 V CA -0.102 61.667 62.300 -0.885 0.000 0.874 111 V CB 0.423 31.523 31.823 -1.204 0.000 0.985 111 V HN 0.629 nan 8.190 nan 0.000 0.438 112 Y N 4.366 124.557 120.300 -0.183 0.000 3.304 112 Y HA 0.824 5.375 4.550 0.001 0.000 0.302 112 Y C 1.396 177.208 175.900 -0.147 0.000 1.660 112 Y CA 0.326 58.342 58.100 -0.140 0.000 0.779 112 Y CB -0.201 38.225 38.460 -0.058 0.000 1.242 112 Y HN 0.928 nan 8.280 nan 0.000 0.741 113 G N 0.130 108.977 108.800 0.078 0.000 2.578 113 G HA2 -0.294 3.667 3.960 0.001 0.000 0.275 113 G HA3 -0.294 3.667 3.960 0.001 0.000 0.275 113 G C 0.806 175.749 174.900 0.071 0.000 1.271 113 G CA -0.036 45.056 45.100 -0.013 0.000 0.941 113 G HN 0.797 nan 8.290 nan 0.000 0.564 114 C N 0.030 119.333 119.300 0.004 0.000 2.435 114 C HA 0.039 4.499 4.460 0.001 0.000 0.279 114 C C 2.998 177.775 174.990 -0.355 0.000 1.321 114 C CA 1.044 59.970 59.018 -0.154 0.000 1.752 114 C CB -1.367 26.353 27.740 -0.033 0.000 1.959 114 C HN 0.519 nan 8.230 nan 0.000 0.500 115 I N 1.756 122.110 120.570 -0.361 0.000 2.163 115 I HA -0.196 3.974 4.170 0.001 0.000 0.243 115 I C 2.560 178.454 176.117 -0.372 0.000 1.085 115 I CA 1.716 62.748 61.300 -0.447 0.000 1.347 115 I CB -1.257 36.484 38.000 -0.432 0.000 1.044 115 I HN 0.465 nan 8.210 nan 0.000 0.408 116 K N 0.464 120.679 120.400 -0.307 0.000 2.057 116 K HA -0.193 4.127 4.320 0.001 0.000 0.206 116 K C 2.064 178.546 176.600 -0.196 0.000 1.050 116 K CA 1.145 57.276 56.287 -0.259 0.000 0.935 116 K CB 0.066 32.419 32.500 -0.244 0.000 0.715 116 K HN 0.219 nan 8.250 nan 0.000 0.439 117 Q N 0.772 120.426 119.800 -0.243 0.000 2.124 117 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 117 Q C 2.238 178.059 176.000 -0.299 0.000 0.977 117 Q CA 1.217 56.836 55.803 -0.305 0.000 0.850 117 Q CB -0.213 28.241 28.738 -0.474 0.000 0.901 117 Q HN 0.405 nan 8.270 nan 0.000 0.429 118 L N -0.892 120.135 121.223 -0.326 0.000 2.056 118 L HA -0.177 4.164 4.340 0.001 0.000 0.207 118 L C 2.373 179.116 176.870 -0.212 0.000 1.078 118 L CA 1.137 55.798 54.840 -0.298 0.000 0.749 118 L CB -0.552 41.306 42.059 -0.335 0.000 0.901 118 L HN 0.153 nan 8.230 nan 0.000 0.433 119 Y N 0.629 120.749 120.300 -0.300 0.000 2.181 119 Y HA -0.248 4.302 4.550 0.001 0.000 0.288 119 Y C 2.339 178.134 175.900 -0.175 0.000 1.146 119 Y CA 1.462 59.416 58.100 -0.244 0.000 1.164 119 Y CB -0.102 38.189 38.460 -0.283 0.000 0.982 119 Y HN 0.006 nan 8.280 nan 0.000 0.515 120 L N -0.465 120.718 121.223 -0.067 0.000 2.079 120 L HA -0.277 4.064 4.340 0.001 0.000 0.210 120 L C 2.378 179.137 176.870 -0.185 0.000 1.081 120 L CA 1.276 56.051 54.840 -0.108 0.000 0.752 120 L CB -0.632 41.370 42.059 -0.094 0.000 0.896 120 L HN 0.322 nan 8.230 nan 0.000 0.433 121 L N -0.521 120.582 121.223 -0.199 0.000 2.083 121 L HA -0.218 4.123 4.340 0.001 0.000 0.209 121 L C 2.587 179.345 176.870 -0.187 0.000 1.083 121 L CA 1.307 56.040 54.840 -0.178 0.000 0.752 121 L CB -0.503 41.450 42.059 -0.177 0.000 0.899 121 L HN 0.225 nan 8.230 nan 0.000 0.433 122 K N 0.294 120.541 120.400 -0.255 0.000 2.097 122 K HA -0.178 4.143 4.320 0.001 0.000 0.206 122 K C 2.129 178.565 176.600 -0.274 0.000 1.049 122 K CA 1.275 57.403 56.287 -0.265 0.000 0.933 122 K CB -0.021 32.266 32.500 -0.355 0.000 0.717 122 K HN 0.273 nan 8.250 nan 0.000 0.442 123 K N 0.615 120.809 120.400 -0.343 0.000 2.097 123 K HA -0.151 4.170 4.320 0.001 0.000 0.205 123 K C 2.046 178.565 176.600 -0.135 0.000 1.050 123 K CA 1.260 57.405 56.287 -0.237 0.000 0.938 123 K CB 0.059 32.441 32.500 -0.196 0.000 0.718 123 K HN 0.140 nan 8.250 nan 0.000 0.442 124 Q N 0.124 119.848 119.800 -0.127 0.000 2.389 124 Q HA 0.053 4.393 4.340 0.001 0.000 0.204 124 Q C -0.324 175.635 176.000 -0.068 0.000 0.944 124 Q CA 0.568 56.319 55.803 -0.085 0.000 0.908 124 Q CB 0.442 29.131 28.738 -0.083 0.000 1.002 124 Q HN 0.228 nan 8.270 nan 0.000 0.493 125 N N 0.340 118.993 118.700 -0.078 0.000 2.640 125 N HA 0.173 4.913 4.740 0.001 0.000 0.262 125 N C -0.366 175.111 175.510 -0.054 0.000 1.174 125 N CA -0.283 52.737 53.050 -0.049 0.000 0.791 125 N CB 1.109 39.573 38.487 -0.039 0.000 1.279 125 N HN -0.047 nan 8.380 nan 0.000 0.535 126 R N 0.620 121.094 120.500 -0.042 0.000 2.293 126 R HA -0.065 4.276 4.340 0.001 0.000 0.219 126 R C 1.060 177.345 176.300 -0.025 0.000 1.091 126 R CA 0.724 56.801 56.100 -0.038 0.000 1.004 126 R CB -0.474 29.810 30.300 -0.026 0.000 0.865 126 R HN 0.494 nan 8.270 nan 0.000 0.469 127 N N 0.058 118.749 118.700 -0.014 0.000 2.336 127 N HA 0.028 4.768 4.740 0.001 0.000 0.189 127 N C -0.282 175.194 175.510 -0.056 0.000 1.113 127 N CA 0.042 53.086 53.050 -0.011 0.000 0.858 127 N CB 0.362 38.871 38.487 0.038 0.000 0.970 127 N HN 0.053 nan 8.380 nan 0.000 0.471 128 L N 1.525 122.712 121.223 -0.060 0.000 2.261 128 L HA 0.323 4.664 4.340 0.001 0.000 0.289 128 L C -0.647 176.168 176.870 -0.092 0.000 1.059 128 L CA -0.401 54.386 54.840 -0.087 0.000 0.816 128 L CB 0.493 42.515 42.059 -0.062 0.000 1.191 128 L HN -0.041 nan 8.230 nan 0.000 0.431 129 K N 3.045 123.355 120.400 -0.150 0.000 2.130 129 K HA 0.514 4.834 4.320 0.001 0.000 0.268 129 K C -0.941 175.688 176.600 0.048 0.000 0.983 129 K CA -0.339 55.921 56.287 -0.044 0.000 0.893 129 K CB 2.086 34.544 32.500 -0.070 0.000 1.066 129 K HN 0.298 nan 8.250 nan 0.000 0.450 130 V N 4.493 124.481 119.914 0.124 0.000 2.407 130 V HA 0.405 4.526 4.120 0.001 0.000 0.291 130 V C -0.903 175.353 176.094 0.270 0.000 1.018 130 V CA -0.921 61.484 62.300 0.174 0.000 0.842 130 V CB 1.028 32.938 31.823 0.145 0.000 0.996 130 V HN 0.469 nan 8.190 nan 0.000 0.426 131 L N 4.809 126.128 121.223 0.160 0.000 2.330 131 L HA 0.620 4.961 4.340 0.001 0.000 0.271 131 L C -0.416 176.304 176.870 -0.249 0.000 1.013 131 L CA -0.541 54.309 54.840 0.017 0.000 0.816 131 L CB 1.660 43.741 42.059 0.036 0.000 1.287 131 L HN 0.566 nan 8.230 nan 0.000 0.435 132 L N 0.977 121.839 121.223 -0.602 0.000 2.276 132 L HA 0.557 4.898 4.340 0.001 0.000 0.286 132 L C 0.075 176.861 176.870 -0.140 0.000 1.061 132 L CA 0.482 54.921 54.840 -0.668 0.000 0.807 132 L CB 1.341 42.777 42.059 -1.039 0.000 1.177 132 L HN 0.586 nan 8.230 nan 0.000 0.429 133 S N 5.600 121.343 115.700 0.072 0.000 2.457 133 S HA 0.649 5.119 4.470 0.001 0.000 0.289 133 S C -0.387 174.473 174.600 0.434 0.000 1.163 133 S CA -0.610 57.786 58.200 0.326 0.000 1.078 133 S CB 0.201 63.737 63.200 0.559 0.000 0.987 133 S HN 0.544 nan 8.310 nan 0.000 0.482 134 I N 4.964 125.780 120.570 0.411 0.000 2.362 134 I HA 0.636 4.806 4.170 0.001 0.000 0.289 134 I C 0.946 177.330 176.117 0.444 0.000 0.994 134 I CA -0.070 61.441 61.300 0.352 0.000 1.158 134 I CB 1.178 39.353 38.000 0.292 0.000 1.315 134 I HN 0.957 nan 8.210 nan 0.000 0.451 135 G N 4.203 113.140 108.800 0.227 0.000 2.436 135 G HA2 0.350 4.311 3.960 0.001 0.000 0.205 135 G HA3 0.350 4.311 3.960 0.001 0.000 0.205 135 G C 0.012 174.535 174.900 -0.629 0.000 1.188 135 G CA 0.087 45.224 45.100 0.063 0.000 1.267 135 G HN 1.516 nan 8.290 nan 0.000 0.536 136 G N -1.865 106.428 108.800 -0.845 0.000 2.663 136 G HA2 0.115 4.075 3.960 0.001 0.000 0.686 136 G HA3 0.115 4.075 3.960 0.001 0.000 0.686 136 G C 0.723 175.311 174.900 -0.520 0.000 1.288 136 G CA 0.474 44.775 45.100 -1.332 0.000 0.836 136 G HN 1.952 nan 8.290 nan 0.000 0.584 137 W N 0.253 121.261 121.300 -0.486 0.000 2.317 137 W HA -0.195 4.466 4.660 0.001 0.000 0.318 137 W C 2.216 178.544 176.519 -0.317 0.000 1.227 137 W CA 2.863 59.997 57.345 -0.352 0.000 1.269 137 W CB -0.761 28.529 29.460 -0.284 0.000 1.155 137 W HN 0.670 nan 8.180 nan 0.000 0.484 138 T N 0.565 114.876 114.554 -0.405 0.000 2.720 138 T HA -0.259 4.091 4.350 0.001 0.000 0.268 138 T C 1.295 175.690 174.700 -0.509 0.000 1.037 138 T CA 1.980 63.770 62.100 -0.516 0.000 1.144 138 T CB -0.673 67.881 68.868 -0.523 0.000 0.864 138 T HN 0.119 nan 8.240 nan 0.000 0.444 139 Y N 1.060 121.142 120.300 -0.363 0.000 2.511 139 Y HA 0.272 4.823 4.550 0.001 0.000 0.279 139 Y C 2.650 178.263 175.900 -0.478 0.000 1.157 139 Y CA -0.830 57.034 58.100 -0.393 0.000 1.300 139 Y CB -0.749 37.474 38.460 -0.394 0.000 1.052 139 Y HN 0.109 nan 8.280 nan 0.000 0.529 140 S N 0.669 116.175 115.700 -0.323 0.000 2.419 140 S HA -0.123 4.347 4.470 0.001 0.000 0.235 140 S C -0.614 173.807 174.600 -0.299 0.000 1.019 140 S CA 1.143 59.204 58.200 -0.231 0.000 0.982 140 S CB -0.957 62.117 63.200 -0.211 0.000 0.789 140 S HN 0.359 nan 8.310 nan 0.000 0.490 141 P HA 0.012 nan 4.420 nan 0.000 0.225 141 P C 0.760 177.906 177.300 -0.257 0.000 1.148 141 P CA 0.785 63.736 63.100 -0.248 0.000 0.779 141 P CB -0.055 31.511 31.700 -0.224 0.000 0.780 142 N N -1.935 116.548 118.700 -0.361 0.000 2.422 142 N HA 0.036 4.777 4.740 0.001 0.000 0.181 142 N C 1.209 176.418 175.510 -0.501 0.000 1.080 142 N CA 0.552 53.371 53.050 -0.385 0.000 0.893 142 N CB -0.509 37.738 38.487 -0.400 0.000 0.973 142 N HN 0.170 nan 8.380 nan 0.000 0.456 143 F N 1.908 121.459 119.950 -0.665 0.000 2.084 143 F HA -0.020 4.507 4.527 0.001 0.000 0.296 143 F C 2.451 177.702 175.800 -0.916 0.000 1.111 143 F CA 0.875 58.206 58.000 -1.115 0.000 1.224 143 F CB -0.817 36.700 39.000 -2.471 0.000 0.991 143 F HN -0.008 nan 8.300 nan 0.000 0.471 144 A N 0.851 123.432 122.820 -0.399 0.000 1.873 144 A HA -0.193 4.127 4.320 0.001 0.000 0.218 144 A C -0.001 177.556 177.584 -0.044 0.000 1.193 144 A CA 2.187 54.210 52.037 -0.024 0.000 0.629 144 A CB -2.241 16.830 19.000 0.118 0.000 0.826 144 A HN 0.271 nan 8.150 nan 0.000 0.447 145 P HA -0.110 nan 4.420 nan 0.000 0.216 145 P C 1.623 178.889 177.300 -0.056 0.000 1.153 145 P CA 1.956 65.024 63.100 -0.054 0.000 0.848 145 P CB -0.245 31.415 31.700 -0.066 0.000 0.787 146 A N 0.614 123.374 122.820 -0.100 0.000 1.933 146 A HA -0.028 4.292 4.320 0.001 0.000 0.218 146 A C 2.366 179.934 177.584 -0.027 0.000 1.175 146 A CA 2.082 54.087 52.037 -0.054 0.000 0.628 146 A CB -1.429 17.538 19.000 -0.056 0.000 0.814 146 A HN 0.262 nan 8.150 nan 0.000 0.444 147 A N -0.041 122.742 122.820 -0.062 0.000 2.251 147 A HA 0.214 4.535 4.320 0.001 0.000 0.209 147 A C 2.133 179.744 177.584 0.045 0.000 1.187 147 A CA 1.192 53.223 52.037 -0.011 0.000 0.823 147 A CB -0.633 18.378 19.000 0.017 0.000 0.846 147 A HN 0.861 nan 8.150 nan 0.000 0.486 148 S N -0.106 115.615 115.700 0.036 0.000 2.474 148 S HA -0.021 4.450 4.470 0.001 0.000 0.235 148 S C 1.021 175.645 174.600 0.041 0.000 0.997 148 S CA 1.070 59.298 58.200 0.048 0.000 0.949 148 S CB -0.813 62.409 63.200 0.036 0.000 0.766 148 S HN 0.780 nan 8.310 nan 0.000 0.517 149 T N -1.951 112.624 114.554 0.034 0.000 2.924 149 T HA 0.499 4.850 4.350 0.001 0.000 0.291 149 T C 0.216 174.940 174.700 0.040 0.000 1.045 149 T CA -0.333 61.788 62.100 0.034 0.000 1.015 149 T CB 1.773 70.657 68.868 0.027 0.000 1.103 149 T HN -0.027 nan 8.240 nan 0.000 0.496 150 D N 1.195 121.619 120.400 0.040 0.000 2.144 150 D HA -0.028 4.613 4.640 0.001 0.000 0.199 150 D C 2.205 178.534 176.300 0.048 0.000 0.984 150 D CA 1.720 55.746 54.000 0.044 0.000 0.834 150 D CB -0.353 40.472 40.800 0.040 0.000 0.955 150 D HN 0.719 nan 8.370 nan 0.000 0.465 151 A N 0.056 122.901 122.820 0.042 0.000 1.902 151 A HA 0.053 4.373 4.320 0.001 0.000 0.217 151 A C 2.380 179.996 177.584 0.054 0.000 1.181 151 A CA 1.910 53.973 52.037 0.043 0.000 0.623 151 A CB -1.361 17.657 19.000 0.031 0.000 0.818 151 A HN 0.362 nan 8.150 nan 0.000 0.443 152 G N -0.379 108.451 108.800 0.051 0.000 2.459 152 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 152 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 152 G C 1.767 176.731 174.900 0.106 0.000 1.183 152 G CA 0.948 46.088 45.100 0.066 0.000 0.776 152 G HN 0.571 nan 8.290 nan 0.000 0.552 153 R N 0.414 120.962 120.500 0.080 0.000 2.083 153 R HA -0.036 4.305 4.340 0.001 0.000 0.237 153 R C 2.657 179.038 176.300 0.136 0.000 1.137 153 R CA 1.493 57.641 56.100 0.080 0.000 0.951 153 R CB -0.278 30.049 30.300 0.046 0.000 0.851 153 R HN 0.307 nan 8.270 nan 0.000 0.434 154 K N 0.125 120.590 120.400 0.109 0.000 2.148 154 K HA -0.118 4.202 4.320 0.001 0.000 0.204 154 K C 1.836 178.512 176.600 0.127 0.000 1.050 154 K CA 1.300 57.654 56.287 0.111 0.000 0.942 154 K CB -0.154 32.393 32.500 0.079 0.000 0.724 154 K HN 0.054 nan 8.250 nan 0.000 0.446 155 N N 0.665 119.437 118.700 0.121 0.000 2.216 155 N HA -0.140 4.600 4.740 0.001 0.000 0.183 155 N C 1.476 177.070 175.510 0.141 0.000 1.017 155 N CA 0.721 53.832 53.050 0.101 0.000 0.861 155 N CB -0.123 38.406 38.487 0.069 0.000 0.986 155 N HN 0.075 nan 8.380 nan 0.000 0.428 156 F N 1.159 121.124 119.950 0.026 0.000 2.095 156 F HA -0.070 4.458 4.527 0.001 0.000 0.298 156 F C 2.131 177.956 175.800 0.042 0.000 1.104 156 F CA 1.683 59.700 58.000 0.030 0.000 1.232 156 F CB -0.805 38.220 39.000 0.041 0.000 0.987 156 F HN 0.102 nan 8.300 nan 0.000 0.475 157 A N 0.120 123.200 122.820 0.433 0.000 1.902 157 A HA -0.231 4.090 4.320 0.001 0.000 0.217 157 A C 2.345 180.010 177.584 0.136 0.000 1.181 157 A CA 1.902 54.117 52.037 0.297 0.000 0.623 157 A CB -0.888 18.247 19.000 0.225 0.000 0.818 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 K N -0.422 120.041 120.400 0.104 0.000 2.025 158 K HA -0.156 4.164 4.320 0.001 0.000 0.207 158 K C 2.189 178.796 176.600 0.011 0.000 1.049 158 K CA 2.046 58.367 56.287 0.057 0.000 0.933 158 K CB -0.366 32.167 32.500 0.055 0.000 0.714 158 K HN 0.633 nan 8.250 nan 0.000 0.438 159 T N -1.225 113.321 114.554 -0.012 0.000 2.821 159 T HA -0.032 4.318 4.350 0.001 0.000 0.267 159 T C 2.060 176.709 174.700 -0.085 0.000 1.046 159 T CA 1.017 63.086 62.100 -0.052 0.000 1.139 159 T CB -0.397 68.429 68.868 -0.070 0.000 0.871 159 T HN 0.252 nan 8.240 nan 0.000 0.454 160 A N 1.161 123.900 122.820 -0.134 0.000 1.902 160 A HA 0.087 4.408 4.320 0.001 0.000 0.217 160 A C 2.612 180.151 177.584 -0.076 0.000 1.181 160 A CA 1.492 53.444 52.037 -0.140 0.000 0.623 160 A CB -1.042 17.849 19.000 -0.180 0.000 0.818 160 A HN 0.413 nan 8.150 nan 0.000 0.443 161 V N 0.262 120.138 119.914 -0.062 0.000 2.515 161 V HA -0.197 3.924 4.120 0.001 0.000 0.250 161 V C 2.524 178.504 176.094 -0.190 0.000 1.058 161 V CA 2.253 64.474 62.300 -0.131 0.000 1.064 161 V CB -0.582 31.197 31.823 -0.074 0.000 0.675 161 V HN 0.616 nan 8.190 nan 0.000 0.461 162 K N 0.829 121.167 120.400 -0.102 0.000 2.057 162 K HA -0.114 4.207 4.320 0.001 0.000 0.207 162 K C 1.875 178.432 176.600 -0.072 0.000 1.049 162 K CA 1.663 57.898 56.287 -0.086 0.000 0.931 162 K CB -0.600 31.876 32.500 -0.040 0.000 0.714 162 K HN 0.415 nan 8.250 nan 0.000 0.440 163 L N 0.285 121.492 121.223 -0.028 0.000 2.046 163 L HA -0.135 4.205 4.340 0.001 0.000 0.208 163 L C 2.478 179.391 176.870 0.072 0.000 1.077 163 L CA 1.206 56.079 54.840 0.055 0.000 0.747 163 L CB -0.486 41.634 42.059 0.101 0.000 0.896 163 L HN 0.252 nan 8.230 nan 0.000 0.432 164 L N 0.108 121.346 121.223 0.025 0.000 2.046 164 L HA -0.265 4.076 4.340 0.001 0.000 0.208 164 L C 2.825 179.577 176.870 -0.197 0.000 1.077 164 L CA 1.633 56.472 54.840 -0.002 0.000 0.747 164 L CB -0.310 41.654 42.059 -0.158 0.000 0.896 164 L HN 0.404 nan 8.230 nan 0.000 0.432 165 Q N -1.392 118.226 119.800 -0.304 0.000 2.224 165 Q HA -0.201 4.139 4.340 0.001 0.000 0.203 165 Q C 1.188 177.179 176.000 -0.014 0.000 0.970 165 Q CA 1.654 57.346 55.803 -0.185 0.000 0.865 165 Q CB -0.195 28.350 28.738 -0.322 0.000 0.922 165 Q HN 0.482 nan 8.270 nan 0.000 0.445 166 D N 1.010 121.358 120.400 -0.086 0.000 2.201 166 D HA 0.055 4.696 4.640 0.001 0.000 0.209 166 D C 1.752 177.985 176.300 -0.113 0.000 0.961 166 D CA 0.808 54.783 54.000 -0.042 0.000 0.861 166 D CB 0.192 41.003 40.800 0.018 0.000 0.997 166 D HN 0.277 nan 8.370 nan 0.000 0.486 167 L N -0.515 120.521 121.223 -0.312 0.000 2.592 167 L HA 0.295 4.636 4.340 0.001 0.000 0.227 167 L C 1.035 177.274 176.870 -1.052 0.000 1.127 167 L CA 0.197 54.659 54.840 -0.629 0.000 0.884 167 L CB 0.106 41.784 42.059 -0.635 0.000 1.065 167 L HN 0.055 nan 8.230 nan 0.000 0.457 168 G N 0.234 108.324 108.800 -1.182 0.000 2.212 168 G HA2 -0.271 3.690 3.960 0.001 0.000 0.255 168 G HA3 -0.271 3.690 3.960 0.001 0.000 0.255 168 G C -0.119 174.222 174.900 -0.931 0.000 1.062 168 G CA -0.422 43.719 45.100 -1.598 0.000 0.815 168 G HN 0.102 nan 8.290 nan 0.000 0.497 169 F N 0.055 119.789 119.950 -0.360 0.000 2.370 169 F HA 0.464 4.991 4.527 0.001 0.000 0.324 169 F C 1.331 177.179 175.800 0.080 0.000 1.116 169 F CA -1.038 56.902 58.000 -0.100 0.000 1.123 169 F CB 0.796 39.734 39.000 -0.103 0.000 1.238 169 F HN 0.010 nan 8.300 nan 0.000 0.536 170 D N 0.325 120.951 120.400 0.378 0.000 2.360 170 D HA 0.285 4.925 4.640 0.001 0.000 0.210 170 D C 0.811 177.353 176.300 0.404 0.000 1.047 170 D CA 0.548 54.819 54.000 0.450 0.000 0.854 170 D CB 0.847 41.856 40.800 0.348 0.000 0.936 170 D HN 0.675 nan 8.370 nan 0.000 0.514 171 G N 0.060 108.996 108.800 0.227 0.000 2.317 171 G HA2 0.411 4.372 3.960 0.001 0.000 0.293 171 G HA3 0.411 4.372 3.960 0.001 0.000 0.293 171 G C -2.043 172.876 174.900 0.031 0.000 1.287 171 G CA -0.843 44.339 45.100 0.136 0.000 0.850 171 G HN 0.027 nan 8.290 nan 0.000 0.515 172 L N 0.056 121.288 121.223 0.014 0.000 2.401 172 L HA 0.658 4.998 4.340 0.001 0.000 0.266 172 L C -1.406 175.473 176.870 0.014 0.000 0.991 172 L CA -0.825 54.015 54.840 -0.001 0.000 0.818 172 L CB 2.550 44.639 42.059 0.049 0.000 1.321 172 L HN 0.650 nan 8.230 nan 0.000 0.413 173 D N 2.169 122.605 120.400 0.060 0.000 2.502 173 D HA 0.517 5.158 4.640 0.001 0.000 0.249 173 D C -1.107 175.331 176.300 0.230 0.000 1.092 173 D CA -0.357 53.705 54.000 0.103 0.000 0.839 173 D CB 1.375 42.257 40.800 0.136 0.000 1.264 173 D HN 0.148 nan 8.370 nan 0.000 0.511 174 I N 3.297 124.002 120.570 0.225 0.000 2.339 174 I HA 0.259 4.430 4.170 0.001 0.000 0.290 174 I C -0.228 176.042 176.117 0.254 0.000 0.994 174 I CA -0.704 60.772 61.300 0.293 0.000 1.191 174 I CB 1.100 39.286 38.000 0.309 0.000 1.343 174 I HN 0.452 nan 8.210 nan 0.000 0.458 175 D N 7.320 127.874 120.400 0.256 0.000 2.460 175 D HA 0.088 4.729 4.640 0.001 0.000 0.268 175 D C -1.140 175.182 176.300 0.037 0.000 1.153 175 D CA -0.279 53.832 54.000 0.186 0.000 0.929 175 D CB 0.459 41.420 40.800 0.268 0.000 1.015 175 D HN 0.374 nan 8.370 nan 0.000 0.502 176 W N 3.932 124.963 121.300 -0.447 0.000 2.291 176 W HA 0.387 5.048 4.660 0.001 0.000 0.312 176 W C -0.874 175.405 176.519 -0.399 0.000 1.061 176 W CA -0.997 55.900 57.345 -0.746 0.000 1.296 176 W CB 0.426 28.992 29.460 -1.491 0.000 1.223 176 W HN 0.256 nan 8.180 nan 0.000 0.421 177 E N 6.614 126.788 120.200 -0.043 0.000 2.256 177 E HA 0.277 4.627 4.350 0.001 0.000 0.243 177 E C -1.494 174.885 176.600 -0.368 0.000 0.925 177 E CA -0.342 55.607 56.400 -0.751 0.000 0.748 177 E CB 1.001 30.210 29.700 -0.819 0.000 1.206 177 E HN 0.267 nan 8.360 nan 0.000 0.428 178 Y N 0.028 120.451 120.300 0.204 0.000 2.609 178 Y HA 0.300 4.850 4.550 0.001 0.000 0.336 178 Y C -2.507 173.276 175.900 -0.194 0.000 1.129 178 Y CA -2.903 55.207 58.100 0.017 0.000 1.040 178 Y CB 1.020 39.487 38.460 0.012 0.000 1.310 178 Y HN 0.272 nan 8.280 nan 0.000 0.460 179 P HA 0.060 nan 4.420 nan 0.000 0.262 179 P C -0.132 177.088 177.300 -0.133 0.000 1.182 179 P CA 0.567 63.315 63.100 -0.586 0.000 0.761 179 P CB 0.655 31.924 31.700 -0.719 0.000 0.795 180 E N 1.754 121.944 120.200 -0.017 0.000 2.364 180 E HA -0.001 4.349 4.350 0.001 0.000 0.196 180 E C 0.406 177.010 176.600 0.007 0.000 0.990 180 E CA 0.403 56.823 56.400 0.033 0.000 0.886 180 E CB 0.072 29.822 29.700 0.083 0.000 0.866 180 E HN 0.575 nan 8.360 nan 0.000 0.493 181 N N -1.001 117.691 118.700 -0.014 0.000 3.204 181 N HA 0.021 4.762 4.740 0.001 0.000 0.285 181 N C -0.180 175.309 175.510 -0.035 0.000 1.536 181 N CA -0.586 52.459 53.050 -0.007 0.000 0.832 181 N CB 0.407 38.906 38.487 0.019 0.000 1.645 181 N HN -0.276 nan 8.380 nan 0.000 0.586 182 D N -1.184 119.215 120.400 -0.001 0.000 2.144 182 D HA -0.177 4.464 4.640 0.001 0.000 0.199 182 D C 1.485 177.774 176.300 -0.018 0.000 0.984 182 D CA 1.472 55.480 54.000 0.012 0.000 0.834 182 D CB 0.234 41.089 40.800 0.092 0.000 0.955 182 D HN 0.569 nan 8.370 nan 0.000 0.465 183 Q N 0.329 120.136 119.800 0.012 0.000 2.050 183 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 183 Q C 2.073 178.083 176.000 0.016 0.000 0.980 183 Q CA 1.685 57.505 55.803 0.028 0.000 0.840 183 Q CB -0.244 28.522 28.738 0.046 0.000 0.898 183 Q HN 0.412 nan 8.270 nan 0.000 0.424 184 Q N -0.728 119.079 119.800 0.011 0.000 2.084 184 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 184 Q C 2.057 177.965 176.000 -0.153 0.000 0.978 184 Q CA 1.310 57.129 55.803 0.026 0.000 0.844 184 Q CB -0.285 28.484 28.738 0.051 0.000 0.898 184 Q HN 0.515 nan 8.270 nan 0.000 0.426 185 A N 1.514 124.178 122.820 -0.260 0.000 1.908 185 A HA -0.228 4.092 4.320 0.001 0.000 0.218 185 A C 1.843 179.180 177.584 -0.411 0.000 1.181 185 A CA 1.569 53.350 52.037 -0.426 0.000 0.627 185 A CB -0.534 18.078 19.000 -0.645 0.000 0.818 185 A HN 0.307 nan 8.150 nan 0.000 0.445 186 N N 0.241 118.758 118.700 -0.305 0.000 2.142 186 N HA -0.133 4.608 4.740 0.001 0.000 0.186 186 N C 1.100 176.629 175.510 0.031 0.000 1.023 186 N CA 1.574 54.586 53.050 -0.064 0.000 0.852 186 N CB -0.409 38.117 38.487 0.065 0.000 0.998 186 N HN 0.420 nan 8.380 nan 0.000 0.424 187 D N 0.437 120.876 120.400 0.064 0.000 2.144 187 D HA -0.134 4.506 4.640 0.001 0.000 0.199 187 D C 1.705 178.135 176.300 0.216 0.000 0.984 187 D CA 0.407 54.488 54.000 0.135 0.000 0.834 187 D CB -0.375 40.529 40.800 0.173 0.000 0.955 187 D HN 0.142 nan 8.370 nan 0.000 0.465 188 F N 1.664 121.610 119.950 -0.008 0.000 2.102 188 F HA -0.172 4.356 4.527 0.001 0.000 0.298 188 F C 2.250 178.014 175.800 -0.061 0.000 1.105 188 F CA 0.513 58.498 58.000 -0.026 0.000 1.239 188 F CB -0.730 38.078 39.000 -0.320 0.000 0.991 188 F HN -0.208 nan 8.300 nan 0.000 0.474 189 V N 0.876 120.823 119.914 0.056 0.000 2.287 189 V HA -0.331 3.789 4.120 0.001 0.000 0.248 189 V C 2.669 178.782 176.094 0.033 0.000 1.053 189 V CA 1.998 64.281 62.300 -0.027 0.000 1.027 189 V CB -0.855 30.976 31.823 0.013 0.000 0.646 189 V HN 0.312 nan 8.190 nan 0.000 0.447 190 L N -0.826 120.438 121.223 0.069 0.000 2.042 190 L HA -0.208 4.132 4.340 0.001 0.000 0.210 190 L C 2.495 179.401 176.870 0.062 0.000 1.076 190 L CA 1.314 56.193 54.840 0.064 0.000 0.749 190 L CB -0.739 41.361 42.059 0.069 0.000 0.893 190 L HN 0.353 nan 8.230 nan 0.000 0.432 191 L N 0.069 121.341 121.223 0.081 0.000 2.012 191 L HA -0.208 4.133 4.340 0.001 0.000 0.210 191 L C 2.360 179.247 176.870 0.030 0.000 1.073 191 L CA 1.741 56.594 54.840 0.022 0.000 0.748 191 L CB -0.491 41.555 42.059 -0.023 0.000 0.891 191 L HN 0.098 nan 8.230 nan 0.000 0.431 192 L N -0.554 120.703 121.223 0.057 0.000 2.046 192 L HA -0.232 4.108 4.340 0.001 0.000 0.208 192 L C 2.613 179.498 176.870 0.025 0.000 1.077 192 L CA 1.586 56.434 54.840 0.013 0.000 0.747 192 L CB -0.648 41.348 42.059 -0.105 0.000 0.896 192 L HN 0.294 nan 8.230 nan 0.000 0.432 193 K N 0.328 120.745 120.400 0.028 0.000 2.057 193 K HA -0.186 4.134 4.320 0.001 0.000 0.207 193 K C 1.995 178.633 176.600 0.063 0.000 1.049 193 K CA 1.379 57.691 56.287 0.042 0.000 0.931 193 K CB -0.087 32.437 32.500 0.041 0.000 0.714 193 K HN 0.129 nan 8.250 nan 0.000 0.440 194 E N 0.134 120.376 120.200 0.068 0.000 2.077 194 E HA -0.123 4.227 4.350 0.001 0.000 0.193 194 E C 2.103 178.771 176.600 0.115 0.000 0.989 194 E CA 1.332 57.785 56.400 0.088 0.000 0.800 194 E CB -0.325 29.429 29.700 0.090 0.000 0.746 194 E HN 0.187 nan 8.360 nan 0.000 0.452 195 V N 1.316 121.305 119.914 0.125 0.000 2.358 195 V HA -0.216 3.904 4.120 0.001 0.000 0.246 195 V C 2.504 178.677 176.094 0.132 0.000 1.047 195 V CA 1.674 64.069 62.300 0.159 0.000 1.035 195 V CB -0.480 31.460 31.823 0.195 0.000 0.658 195 V HN 0.104 nan 8.190 nan 0.000 0.452 196 R N 0.858 121.421 120.500 0.106 0.000 2.083 196 R HA -0.160 4.180 4.340 0.001 0.000 0.237 196 R C 2.295 178.669 176.300 0.124 0.000 1.137 196 R CA 2.562 58.726 56.100 0.107 0.000 0.951 196 R CB -1.291 29.059 30.300 0.084 0.000 0.851 196 R HN 0.530 nan 8.270 nan 0.000 0.434 197 T N 0.270 114.890 114.554 0.110 0.000 2.708 197 T HA -0.116 4.234 4.350 0.001 0.000 0.266 197 T C 1.811 176.589 174.700 0.130 0.000 1.037 197 T CA 1.604 63.770 62.100 0.109 0.000 1.146 197 T CB -0.602 68.320 68.868 0.091 0.000 0.865 197 T HN 0.436 nan 8.240 nan 0.000 0.435 198 A N 1.103 124.004 122.820 0.135 0.000 1.933 198 A HA 0.009 4.330 4.320 0.001 0.000 0.218 198 A C 2.328 180.030 177.584 0.196 0.000 1.175 198 A CA 1.194 53.321 52.037 0.150 0.000 0.628 198 A CB -0.874 18.208 19.000 0.137 0.000 0.814 198 A HN 0.470 nan 8.150 nan 0.000 0.444 199 L N -0.529 120.814 121.223 0.200 0.000 2.046 199 L HA -0.191 4.149 4.340 0.001 0.000 0.208 199 L C 2.111 179.196 176.870 0.357 0.000 1.077 199 L CA 1.487 56.496 54.840 0.282 0.000 0.747 199 L CB -0.584 41.623 42.059 0.246 0.000 0.896 199 L HN 0.339 nan 8.230 nan 0.000 0.432 200 D N -0.603 119.943 120.400 0.243 0.000 2.117 200 D HA -0.128 4.512 4.640 0.001 0.000 0.198 200 D C 2.376 178.778 176.300 0.170 0.000 0.982 200 D CA 1.290 55.408 54.000 0.197 0.000 0.828 200 D CB -0.088 40.800 40.800 0.146 0.000 0.967 200 D HN 0.147 nan 8.370 nan 0.000 0.464 201 S N 0.280 116.079 115.700 0.164 0.000 2.359 201 S HA -0.227 4.243 4.470 0.001 0.000 0.223 201 S C 1.901 176.586 174.600 0.140 0.000 1.039 201 S CA 1.071 59.350 58.200 0.132 0.000 1.042 201 S CB -0.613 62.665 63.200 0.131 0.000 0.915 201 S HN 0.362 nan 8.310 nan 0.000 0.439 202 Y N 2.039 122.413 120.300 0.124 0.000 2.165 202 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 202 Y C 2.752 178.763 175.900 0.185 0.000 1.155 202 Y CA 1.598 59.778 58.100 0.132 0.000 1.164 202 Y CB -0.798 37.734 38.460 0.120 0.000 0.978 202 Y HN 0.261 nan 8.280 nan 0.000 0.513 203 S N -0.073 115.699 115.700 0.119 0.000 2.368 203 S HA -0.158 4.313 4.470 0.001 0.000 0.224 203 S C 2.284 176.827 174.600 -0.095 0.000 1.029 203 S CA 1.169 59.397 58.200 0.046 0.000 0.988 203 S CB -0.870 62.409 63.200 0.131 0.000 0.838 203 S HN 0.659 nan 8.310 nan 0.000 0.462 204 A N 1.412 124.210 122.820 -0.037 0.000 1.883 204 A HA 0.103 4.423 4.320 0.001 0.000 0.217 204 A C 2.467 180.004 177.584 -0.078 0.000 1.186 204 A CA 2.075 54.089 52.037 -0.040 0.000 0.624 204 A CB -1.421 17.578 19.000 -0.001 0.000 0.822 204 A HN 0.778 nan 8.150 nan 0.000 0.444 205 A N -0.569 122.188 122.820 -0.106 0.000 1.929 205 A HA -0.048 4.272 4.320 0.001 0.000 0.216 205 A C 1.483 178.957 177.584 -0.184 0.000 1.176 205 A CA 1.647 53.615 52.037 -0.116 0.000 0.628 205 A CB -0.346 18.608 19.000 -0.077 0.000 0.816 205 A HN 0.636 nan 8.150 nan 0.000 0.444 206 N N -2.051 116.432 118.700 -0.363 0.000 2.194 206 N HA 0.450 5.190 4.740 0.001 0.000 0.231 206 N C 0.178 175.517 175.510 -0.285 0.000 1.247 206 N CA 0.640 53.479 53.050 -0.352 0.000 0.884 206 N CB 1.238 39.461 38.487 -0.441 0.000 1.146 206 N HN 0.351 nan 8.380 nan 0.000 0.516 207 A N 0.010 122.694 122.820 -0.227 0.000 2.674 207 A HA 0.607 4.928 4.320 0.001 0.000 0.274 207 A C 1.151 178.661 177.584 -0.123 0.000 1.065 207 A CA 0.059 52.022 52.037 -0.124 0.000 0.978 207 A CB -0.285 18.721 19.000 0.010 0.000 1.242 207 A HN 0.142 nan 8.150 nan 0.000 0.583 208 G N -0.376 108.359 108.800 -0.109 0.000 2.305 208 G HA2 0.136 4.096 3.960 0.001 0.000 0.287 208 G HA3 0.136 4.096 3.960 0.001 0.000 0.287 208 G C 1.576 176.424 174.900 -0.085 0.000 1.036 208 G CA 1.037 46.087 45.100 -0.083 0.000 0.887 208 G HN 2.201 nan 8.290 nan 0.000 0.505 209 G N -1.577 107.167 108.800 -0.094 0.000 2.162 209 G HA2 -0.132 3.829 3.960 0.001 0.000 0.260 209 G HA3 -0.132 3.829 3.960 0.001 0.000 0.260 209 G C 0.502 175.322 174.900 -0.134 0.000 0.976 209 G CA 1.249 46.300 45.100 -0.081 0.000 0.655 209 G HN 1.977 nan 8.290 nan 0.000 0.533 210 Q N 0.256 119.913 119.800 -0.239 0.000 2.310 210 Q HA 0.237 4.578 4.340 0.001 0.000 0.315 210 Q C 0.314 176.033 176.000 -0.468 0.000 1.081 210 Q CA 0.331 55.915 55.803 -0.365 0.000 0.981 210 Q CB 0.170 28.581 28.738 -0.545 0.000 1.184 210 Q HN 0.635 nan 8.270 nan 0.000 0.389 211 H N 4.539 123.396 119.070 -0.356 0.000 2.846 211 H HA 0.276 4.832 4.556 0.001 0.000 0.278 211 H C -1.184 174.011 175.328 -0.223 0.000 1.117 211 H CA -0.446 55.465 56.048 -0.228 0.000 1.406 211 H CB -0.241 29.481 29.762 -0.068 0.000 1.445 211 H HN 0.447 nan 8.280 nan 0.000 0.469 212 F N 4.626 124.423 119.950 -0.254 0.000 2.389 212 F HA 0.215 4.743 4.527 0.001 0.000 0.337 212 F C 0.190 175.752 175.800 -0.396 0.000 1.112 212 F CA -0.643 57.251 58.000 -0.177 0.000 1.192 212 F CB 0.571 39.579 39.000 0.015 0.000 1.185 212 F HN 0.393 nan 8.300 nan 0.000 0.552 213 L N 3.400 124.650 121.223 0.045 0.000 2.399 213 L HA 0.483 4.823 4.340 0.001 0.000 0.266 213 L C -0.783 176.074 176.870 -0.022 0.000 1.114 213 L CA -0.828 53.998 54.840 -0.023 0.000 0.804 213 L CB 1.166 43.282 42.059 0.094 0.000 1.146 213 L HN 0.410 nan 8.230 nan 0.000 0.451 214 L N 2.357 123.532 121.223 -0.080 0.000 2.441 214 L HA 0.611 4.951 4.340 0.001 0.000 0.270 214 L C -0.227 176.498 176.870 -0.242 0.000 0.973 214 L CA 0.184 54.968 54.840 -0.093 0.000 0.842 214 L CB 1.807 43.846 42.059 -0.033 0.000 1.239 214 L HN 0.775 nan 8.230 nan 0.000 0.406 215 T N 1.903 116.279 114.554 -0.297 0.000 2.864 215 T HA 0.918 5.268 4.350 0.001 0.000 0.289 215 T C -0.569 173.984 174.700 -0.245 0.000 1.082 215 T CA -0.205 61.626 62.100 -0.450 0.000 1.009 215 T CB 1.709 70.108 68.868 -0.782 0.000 1.234 215 T HN 0.957 nan 8.240 nan 0.000 0.526 216 V N -2.208 117.561 119.914 -0.241 0.000 3.007 216 V HA 0.963 5.084 4.120 0.001 0.000 0.311 216 V C -0.326 175.837 176.094 0.116 0.000 1.120 216 V CA -1.364 60.908 62.300 -0.048 0.000 0.980 216 V CB 1.245 32.963 31.823 -0.175 0.000 1.033 216 V HN 1.495 nan 8.190 nan 0.000 0.429 217 A N 2.505 125.470 122.820 0.242 0.000 2.260 217 A HA 0.846 5.167 4.320 0.001 0.000 0.308 217 A C 0.369 178.123 177.584 0.285 0.000 1.254 217 A CA 0.140 52.358 52.037 0.302 0.000 0.874 217 A CB 0.267 19.455 19.000 0.313 0.000 1.153 217 A HN 1.804 nan 8.150 nan 0.000 0.527 218 S N 3.146 119.031 115.700 0.308 0.000 2.578 218 S HA 0.821 5.292 4.470 0.001 0.000 0.301 218 S C -2.867 171.926 174.600 0.322 0.000 1.091 218 S CA -1.641 56.795 58.200 0.393 0.000 1.032 218 S CB 1.742 65.311 63.200 0.614 0.000 1.064 218 S HN 0.549 nan 8.310 nan 0.000 0.508 219 P HA 0.286 nan 4.420 nan 0.000 0.274 219 P C -0.025 177.358 177.300 0.138 0.000 1.231 219 P CA -0.383 62.812 63.100 0.159 0.000 0.790 219 P CB 1.161 32.821 31.700 -0.067 0.000 0.951 220 A N 2.463 125.286 122.820 0.006 0.000 2.288 220 A HA 0.334 4.654 4.320 0.001 0.000 0.216 220 A C 1.292 178.809 177.584 -0.111 0.000 1.199 220 A CA 0.366 52.422 52.037 0.032 0.000 0.891 220 A CB -0.548 18.530 19.000 0.131 0.000 0.923 220 A HN 0.622 nan 8.150 nan 0.000 0.500 221 G N 0.789 109.445 108.800 -0.240 0.000 2.358 221 G HA2 0.422 4.383 3.960 0.001 0.000 0.273 221 G HA3 0.422 4.383 3.960 0.001 0.000 0.273 221 G C -1.500 173.349 174.900 -0.084 0.000 1.215 221 G CA -0.829 44.142 45.100 -0.214 0.000 0.910 221 G HN 0.052 nan 8.290 nan 0.000 0.467 222 P HA -0.141 nan 4.420 nan 0.000 0.216 222 P C 1.299 178.564 177.300 -0.058 0.000 1.153 222 P CA 1.034 64.113 63.100 -0.035 0.000 0.858 222 P CB 0.355 32.053 31.700 -0.003 0.000 0.789 223 D N -0.808 119.576 120.400 -0.027 0.000 2.149 223 D HA -0.149 4.492 4.640 0.001 0.000 0.198 223 D C 1.777 178.028 176.300 -0.081 0.000 0.990 223 D CA 1.141 55.118 54.000 -0.039 0.000 0.839 223 D CB -0.259 40.537 40.800 -0.007 0.000 0.948 223 D HN 0.182 nan 8.370 nan 0.000 0.460 224 K N 0.517 120.833 120.400 -0.140 0.000 2.116 224 K HA 0.045 4.365 4.320 0.001 0.000 0.203 224 K C 2.410 178.925 176.600 -0.141 0.000 1.052 224 K CA 0.173 56.351 56.287 -0.183 0.000 0.952 224 K CB -0.366 31.896 32.500 -0.396 0.000 0.729 224 K HN 0.272 nan 8.250 nan 0.000 0.446 225 I N 1.483 121.956 120.570 -0.161 0.000 2.226 225 I HA -0.275 3.896 4.170 0.001 0.000 0.245 225 I C 2.097 178.105 176.117 -0.181 0.000 1.100 225 I CA 1.348 62.514 61.300 -0.222 0.000 1.374 225 I CB -0.241 37.548 38.000 -0.351 0.000 1.057 225 I HN 0.138 nan 8.210 nan 0.000 0.413 226 K N 0.262 120.582 120.400 -0.133 0.000 2.209 226 K HA -0.115 4.205 4.320 0.001 0.000 0.204 226 K C 1.960 178.531 176.600 -0.047 0.000 1.048 226 K CA 0.980 57.213 56.287 -0.089 0.000 0.940 226 K CB -0.085 32.375 32.500 -0.067 0.000 0.729 226 K HN 0.193 nan 8.250 nan 0.000 0.451 227 V N 1.799 121.681 119.914 -0.053 0.000 2.548 227 V HA -0.107 4.014 4.120 0.001 0.000 0.249 227 V C 1.222 177.296 176.094 -0.033 0.000 1.055 227 V CA 0.866 63.143 62.300 -0.039 0.000 1.065 227 V CB -0.401 31.382 31.823 -0.067 0.000 0.681 227 V HN 0.208 nan 8.190 nan 0.000 0.462 228 L N 0.227 121.426 121.223 -0.040 0.000 2.467 228 L HA 0.147 4.487 4.340 0.001 0.000 0.270 228 L C 0.313 177.259 176.870 0.128 0.000 1.205 228 L CA 0.197 55.026 54.840 -0.017 0.000 0.828 228 L CB -0.139 41.934 42.059 0.024 0.000 1.101 228 L HN 0.310 nan 8.230 nan 0.000 0.479 229 H N 3.582 122.638 119.070 -0.025 0.000 2.702 229 H HA 0.170 4.726 4.556 0.001 0.000 0.252 229 H C 0.814 176.161 175.328 0.031 0.000 1.493 229 H CA -0.584 55.456 56.048 -0.013 0.000 1.273 229 H CB 0.654 30.404 29.762 -0.019 0.000 1.537 229 H HN 0.579 nan 8.280 nan 0.000 0.547 230 L N 1.250 122.562 121.223 0.150 0.000 2.013 230 L HA -0.250 4.090 4.340 0.001 0.000 0.212 230 L C 2.279 179.276 176.870 0.210 0.000 1.073 230 L CA 1.550 56.498 54.840 0.179 0.000 0.753 230 L CB -0.272 41.769 42.059 -0.031 0.000 0.890 230 L HN 0.494 nan 8.230 nan 0.000 0.432 231 K N -0.185 120.280 120.400 0.108 0.000 2.026 231 K HA -0.162 4.159 4.320 0.001 0.000 0.208 231 K C 1.788 178.453 176.600 0.109 0.000 1.048 231 K CA 1.548 57.894 56.287 0.098 0.000 0.929 231 K CB -0.268 32.256 32.500 0.041 0.000 0.713 231 K HN 0.296 nan 8.250 nan 0.000 0.439 232 D N 0.824 121.279 120.400 0.091 0.000 2.117 232 D HA -0.145 4.496 4.640 0.001 0.000 0.197 232 D C 1.923 178.251 176.300 0.047 0.000 0.987 232 D CA 1.300 55.342 54.000 0.070 0.000 0.829 232 D CB -0.107 40.744 40.800 0.084 0.000 0.961 232 D HN 0.183 nan 8.370 nan 0.000 0.460 233 M N 0.229 119.861 119.600 0.054 0.000 2.086 233 M HA -0.164 4.317 4.480 0.001 0.000 0.261 233 M C 1.894 178.186 176.300 -0.012 0.000 1.067 233 M CA 1.312 56.560 55.300 -0.086 0.000 1.116 233 M CB -0.186 32.317 32.600 -0.161 0.000 1.348 233 M HN -0.136 nan 8.290 nan 0.000 0.407 234 D N 0.022 120.594 120.400 0.287 0.000 2.190 234 D HA -0.238 4.402 4.640 0.001 0.000 0.200 234 D C 1.949 178.346 176.300 0.162 0.000 0.992 234 D CA 1.292 55.512 54.000 0.368 0.000 0.854 234 D CB -0.020 41.059 40.800 0.465 0.000 0.936 234 D HN 0.352 nan 8.370 nan 0.000 0.462 235 Q N -1.004 118.857 119.800 0.103 0.000 2.226 235 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 235 Q C 1.254 177.280 176.000 0.043 0.000 0.975 235 Q CA 0.966 56.810 55.803 0.068 0.000 0.866 235 Q CB 0.186 28.956 28.738 0.053 0.000 0.915 235 Q HN 0.306 nan 8.270 nan 0.000 0.440 236 Q N -0.660 119.141 119.800 0.001 0.000 2.319 236 Q HA 0.214 4.554 4.340 0.001 0.000 0.209 236 Q C -0.065 175.908 176.000 -0.045 0.000 0.884 236 Q CA 0.238 56.031 55.803 -0.018 0.000 0.938 236 Q CB 0.756 29.460 28.738 -0.056 0.000 1.098 236 Q HN 0.311 nan 8.270 nan 0.000 0.517 237 L N 0.360 121.537 121.223 -0.077 0.000 2.334 237 L HA 0.338 4.679 4.340 0.001 0.000 0.272 237 L C 0.918 177.791 176.870 0.005 0.000 1.020 237 L CA -0.566 54.190 54.840 -0.139 0.000 0.812 237 L CB 1.326 43.133 42.059 -0.421 0.000 1.264 237 L HN -0.157 nan 8.230 nan 0.000 0.439 238 D N 1.101 121.498 120.400 -0.004 0.000 2.216 238 D HA 0.096 4.736 4.640 0.001 0.000 0.208 238 D C -0.301 176.204 176.300 0.342 0.000 0.960 238 D CA 1.361 55.469 54.000 0.181 0.000 0.861 238 D CB 0.623 41.550 40.800 0.212 0.000 0.985 238 D HN 0.345 nan 8.370 nan 0.000 0.493 239 F N -2.321 117.650 119.950 0.036 0.000 2.799 239 F HA 0.471 4.999 4.527 0.001 0.000 0.316 239 F C -2.244 173.596 175.800 0.066 0.000 1.155 239 F CA -1.676 56.400 58.000 0.125 0.000 0.916 239 F CB 0.417 39.460 39.000 0.072 0.000 1.294 239 F HN -0.345 nan 8.300 nan 0.000 0.447 240 W N 1.745 123.180 121.300 0.225 0.000 2.475 240 W HA 0.529 5.190 4.660 0.001 0.000 0.317 240 W C -0.725 175.881 176.519 0.145 0.000 1.046 240 W CA -0.742 56.659 57.345 0.093 0.000 1.215 240 W CB 1.475 30.916 29.460 -0.032 0.000 1.335 240 W HN 0.321 nan 8.180 nan 0.000 0.471 241 N N 3.934 122.849 118.700 0.359 0.000 2.558 241 N HA 0.150 4.891 4.740 0.001 0.000 0.233 241 N C -0.946 174.703 175.510 0.232 0.000 1.038 241 N CA -0.491 52.753 53.050 0.324 0.000 0.934 241 N CB 1.106 39.844 38.487 0.417 0.000 1.175 241 N HN 0.346 nan 8.380 nan 0.000 0.512 242 L N 2.584 123.869 121.223 0.104 0.000 2.418 242 L HA 0.202 4.543 4.340 0.001 0.000 0.274 242 L C 0.521 177.337 176.870 -0.090 0.000 1.135 242 L CA 0.310 55.144 54.840 -0.010 0.000 0.870 242 L CB 0.292 42.273 42.059 -0.129 0.000 1.154 242 L HN 0.408 nan 8.230 nan 0.000 0.462 243 M N 6.368 125.864 119.600 -0.172 0.000 3.436 243 M HA 0.215 4.696 4.480 0.001 0.000 0.240 243 M C 0.692 176.526 176.300 -0.777 0.000 1.469 243 M CA -0.073 54.826 55.300 -0.669 0.000 1.622 243 M CB 0.065 32.431 32.600 -0.389 0.000 1.098 243 M HN 0.789 nan 8.290 nan 0.000 0.568 244 A N 3.110 125.550 122.820 -0.633 0.000 3.077 244 A HA 0.378 4.698 4.320 0.001 0.000 0.255 244 A C -0.706 176.531 177.584 -0.578 0.000 1.728 244 A CA -0.129 51.709 52.037 -0.331 0.000 1.383 244 A CB -0.970 17.973 19.000 -0.096 0.000 1.097 244 A HN 0.733 nan 8.150 nan 0.000 0.634 245 Y N -4.556 115.473 120.300 -0.452 0.000 2.871 245 Y HA 0.520 5.071 4.550 0.001 0.000 0.331 245 Y C -0.241 175.504 175.900 -0.258 0.000 1.378 245 Y CA -1.820 55.984 58.100 -0.493 0.000 1.079 245 Y CB 0.193 38.559 38.460 -0.158 0.000 1.441 245 Y HN 0.181 nan 8.280 nan 0.000 0.446 246 D N -0.693 119.858 120.400 0.252 0.000 2.870 246 D HA -0.205 4.435 4.640 0.001 0.000 0.228 246 D C 0.324 176.894 176.300 0.451 0.000 1.147 246 D CA 1.064 55.284 54.000 0.367 0.000 0.757 246 D CB -1.260 39.710 40.800 0.284 0.000 1.091 246 D HN 0.642 nan 8.370 nan 0.000 0.429 247 Y N -0.689 119.784 120.300 0.287 0.000 2.439 247 Y HA 0.292 4.843 4.550 0.001 0.000 0.292 247 Y C 1.675 177.888 175.900 0.521 0.000 1.130 247 Y CA 0.720 59.005 58.100 0.308 0.000 1.254 247 Y CB 0.153 38.809 38.460 0.326 0.000 1.000 247 Y HN 0.257 nan 8.280 nan 0.000 0.554 248 A N -1.489 121.670 122.820 0.565 0.000 2.572 248 A HA 0.819 5.139 4.320 0.001 0.000 0.295 248 A C 0.161 177.721 177.584 -0.040 0.000 1.072 248 A CA 0.042 52.242 52.037 0.272 0.000 0.691 248 A CB 1.269 20.416 19.000 0.245 0.000 1.291 248 A HN 0.278 nan 8.150 nan 0.000 0.404 249 G N -0.714 107.702 108.800 -0.640 0.000 2.392 249 G HA2 0.512 4.473 3.960 0.001 0.000 0.260 249 G HA3 0.512 4.473 3.960 0.001 0.000 0.260 249 G C 0.895 175.368 174.900 -0.711 0.000 1.226 249 G CA 0.862 45.481 45.100 -0.801 0.000 0.913 249 G HN 1.829 nan 8.290 nan 0.000 0.483 250 S N -0.330 115.102 115.700 -0.447 0.000 2.440 250 S HA -0.079 4.391 4.470 0.001 0.000 0.238 250 S C 1.964 176.609 174.600 0.074 0.000 1.010 250 S CA 2.258 60.438 58.200 -0.032 0.000 0.972 250 S CB -0.627 62.612 63.200 0.066 0.000 0.774 250 S HN 1.165 nan 8.310 nan 0.000 0.501 251 F N 1.442 121.500 119.950 0.179 0.000 2.797 251 F HA 0.520 5.047 4.527 0.001 0.000 0.302 251 F C 0.439 176.362 175.800 0.205 0.000 1.130 251 F CA -0.989 57.108 58.000 0.161 0.000 1.387 251 F CB -0.786 38.273 39.000 0.100 0.000 1.107 251 F HN -0.035 nan 8.300 nan 0.000 0.577 252 S N 0.131 115.823 115.700 -0.013 0.000 2.617 252 S HA 0.252 4.722 4.470 0.001 0.000 0.283 252 S C 1.059 175.800 174.600 0.235 0.000 1.189 252 S CA -0.395 57.885 58.200 0.133 0.000 1.036 252 S CB 1.771 64.981 63.200 0.016 0.000 1.014 252 S HN 0.225 nan 8.310 nan 0.000 0.522 253 S N 1.058 116.855 115.700 0.161 0.000 2.383 253 S HA 0.092 4.563 4.470 0.001 0.000 0.227 253 S C 0.490 175.183 174.600 0.155 0.000 1.026 253 S CA 0.845 59.113 58.200 0.113 0.000 0.981 253 S CB -0.291 62.940 63.200 0.051 0.000 0.818 253 S HN 0.485 nan 8.310 nan 0.000 0.472 254 L N 0.701 122.010 121.223 0.143 0.000 2.309 254 L HA 0.447 4.788 4.340 0.001 0.000 0.261 254 L C 0.226 176.990 176.870 -0.177 0.000 1.021 254 L CA -0.952 53.942 54.840 0.090 0.000 0.823 254 L CB 1.745 43.774 42.059 -0.050 0.000 1.366 254 L HN 0.061 nan 8.230 nan 0.000 0.423 255 S N -0.275 115.156 115.700 -0.449 0.000 2.576 255 S HA 0.683 5.153 4.470 0.001 0.000 0.272 255 S C -0.019 173.976 174.600 -1.008 0.000 1.352 255 S CA 0.139 57.480 58.200 -1.431 0.000 1.021 255 S CB 1.197 63.710 63.200 -1.146 0.000 0.887 255 S HN 0.937 nan 8.310 nan 0.000 0.542 256 G N 0.374 108.492 108.800 -1.137 0.000 2.559 256 G HA2 0.441 4.401 3.960 0.001 0.000 0.291 256 G HA3 0.441 4.401 3.960 0.001 0.000 0.291 256 G C -1.702 172.956 174.900 -0.405 0.000 1.424 256 G CA -0.951 43.791 45.100 -0.596 0.000 0.786 256 G HN 0.784 nan 8.290 nan 0.000 0.485 257 H N 0.417 119.471 119.070 -0.027 0.000 2.610 257 H HA 0.187 4.743 4.556 0.001 0.000 0.336 257 H C 0.901 176.348 175.328 0.197 0.000 1.087 257 H CA 0.427 56.519 56.048 0.073 0.000 1.405 257 H CB 1.997 31.797 29.762 0.063 0.000 1.460 257 H HN 0.713 nan 8.280 nan 0.000 0.538 258 Q N 1.569 121.537 119.800 0.280 0.000 2.392 258 Q HA 0.315 4.656 4.340 0.001 0.000 0.203 258 Q C 0.554 176.495 176.000 -0.098 0.000 0.917 258 Q CA 0.574 56.510 55.803 0.222 0.000 0.939 258 Q CB 0.876 29.736 28.738 0.204 0.000 1.063 258 Q HN 0.508 nan 8.270 nan 0.000 0.516 259 A N 1.409 124.188 122.820 -0.069 0.000 2.504 259 A HA 0.138 4.458 4.320 0.001 0.000 0.263 259 A C -0.522 177.039 177.584 -0.038 0.000 0.885 259 A CA -0.706 51.133 52.037 -0.330 0.000 1.086 259 A CB -0.226 18.656 19.000 -0.196 0.000 1.203 259 A HN 0.447 nan 8.150 nan 0.000 0.496 260 N N 0.366 119.168 118.700 0.171 0.000 2.441 260 N HA 0.112 4.853 4.740 0.001 0.000 0.251 260 N C 0.845 176.386 175.510 0.053 0.000 1.242 260 N CA 0.286 53.386 53.050 0.083 0.000 0.898 260 N CB 1.321 39.860 38.487 0.086 0.000 1.100 260 N HN -0.056 nan 8.380 nan 0.000 0.443 261 V N 0.817 120.623 119.914 -0.180 0.000 2.446 261 V HA -0.035 4.086 4.120 0.001 0.000 0.244 261 V C -0.014 175.767 176.094 -0.521 0.000 1.039 261 V CA 1.236 63.240 62.300 -0.494 0.000 1.045 261 V CB -0.727 30.490 31.823 -1.011 0.000 0.681 261 V HN 0.599 nan 8.190 nan 0.000 0.459 262 Y N -0.647 119.613 120.300 -0.068 0.000 2.549 262 Y HA 0.379 4.930 4.550 0.001 0.000 0.339 262 Y C 0.435 176.326 175.900 -0.015 0.000 1.053 262 Y CA -1.520 56.561 58.100 -0.032 0.000 1.105 262 Y CB 0.550 38.987 38.460 -0.039 0.000 1.258 262 Y HN -0.046 nan 8.280 nan 0.000 0.478 263 N N 1.430 120.232 118.700 0.171 0.000 2.518 263 N HA -0.080 4.660 4.740 0.001 0.000 0.266 263 N C -1.189 174.361 175.510 0.067 0.000 1.196 263 N CA -0.005 53.095 53.050 0.083 0.000 0.947 263 N CB 0.638 39.154 38.487 0.047 0.000 1.098 263 N HN 0.698 nan 8.380 nan 0.000 0.450 264 D N 2.447 122.873 120.400 0.044 0.000 2.441 264 D HA 0.129 4.770 4.640 0.001 0.000 0.221 264 D C 0.779 177.084 176.300 0.008 0.000 1.156 264 D CA -0.266 53.750 54.000 0.027 0.000 0.896 264 D CB 0.681 41.505 40.800 0.040 0.000 1.028 264 D HN 0.476 nan 8.370 nan 0.000 0.509 265 T N 1.014 115.568 114.554 -0.001 0.000 2.759 265 T HA -0.189 4.161 4.350 0.001 0.000 0.269 265 T C 1.845 176.536 174.700 -0.015 0.000 1.042 265 T CA 1.700 63.793 62.100 -0.011 0.000 1.140 265 T CB -0.091 68.766 68.868 -0.017 0.000 0.864 265 T HN 0.490 nan 8.240 nan 0.000 0.455 266 S N 0.806 116.497 115.700 -0.014 0.000 2.522 266 S HA 0.059 4.530 4.470 0.001 0.000 0.227 266 S C 0.931 175.519 174.600 -0.021 0.000 0.986 266 S CA 0.301 58.491 58.200 -0.018 0.000 0.929 266 S CB -0.123 63.067 63.200 -0.016 0.000 0.769 266 S HN 0.376 nan 8.310 nan 0.000 0.529 267 N N 0.980 119.670 118.700 -0.017 0.000 2.732 267 N HA 0.272 5.013 4.740 0.001 0.000 0.230 267 N C -2.502 172.994 175.510 -0.023 0.000 1.487 267 N CA -1.582 51.452 53.050 -0.028 0.000 0.765 267 N CB 1.183 39.653 38.487 -0.029 0.000 1.384 267 N HN 0.015 nan 8.380 nan 0.000 0.530 268 P HA -0.103 nan 4.420 nan 0.000 0.222 268 P C 1.430 178.700 177.300 -0.050 0.000 1.147 268 P CA 0.599 63.680 63.100 -0.031 0.000 0.790 268 P CB 0.623 32.301 31.700 -0.038 0.000 0.780 269 L N 0.359 121.544 121.223 -0.063 0.000 2.275 269 L HA -0.099 4.241 4.340 0.001 0.000 0.215 269 L C 2.631 179.436 176.870 -0.107 0.000 1.119 269 L CA 1.827 56.617 54.840 -0.084 0.000 0.790 269 L CB -0.881 41.126 42.059 -0.086 0.000 0.919 269 L HN 0.146 nan 8.230 nan 0.000 0.443 270 S N -1.851 113.787 115.700 -0.104 0.000 2.527 270 S HA -0.047 4.423 4.470 0.001 0.000 0.222 270 S C 1.111 175.703 174.600 -0.014 0.000 0.985 270 S CA 0.442 58.548 58.200 -0.157 0.000 0.921 270 S CB -0.407 62.683 63.200 -0.182 0.000 0.772 270 S HN 0.439 nan 8.310 nan 0.000 0.529 271 T N -0.362 114.213 114.554 0.036 0.000 3.390 271 T HA 0.466 4.817 4.350 0.001 0.000 0.351 271 T C -1.932 172.756 174.700 -0.020 0.000 1.759 271 T CA -1.570 60.583 62.100 0.088 0.000 1.561 271 T CB 1.322 70.254 68.868 0.107 0.000 1.011 271 T HN 0.027 nan 8.240 nan 0.000 0.689 272 P HA 0.063 nan 4.420 nan 0.000 0.222 272 P C -0.289 176.626 177.300 -0.642 0.000 1.147 272 P CA 0.586 63.501 63.100 -0.307 0.000 0.790 272 P CB 0.013 31.577 31.700 -0.227 0.000 0.780 273 F N -0.245 119.618 119.950 -0.145 0.000 2.692 273 F HA 0.427 4.954 4.527 0.001 0.000 0.320 273 F C 0.056 175.637 175.800 -0.365 0.000 1.123 273 F CA -0.825 56.947 58.000 -0.379 0.000 0.961 273 F CB 1.376 39.880 39.000 -0.827 0.000 1.383 273 F HN -0.174 nan 8.300 nan 0.000 0.483 274 N N -2.766 115.826 118.700 -0.181 0.000 2.504 274 N HA 0.301 5.041 4.740 0.001 0.000 0.268 274 N C -0.786 174.700 175.510 -0.040 0.000 1.184 274 N CA -0.668 52.353 53.050 -0.049 0.000 0.875 274 N CB 1.570 40.065 38.487 0.014 0.000 1.630 274 N HN 0.358 nan 8.380 nan 0.000 0.486 275 T N -0.158 114.437 114.554 0.069 0.000 2.821 275 T HA -0.185 4.166 4.350 0.001 0.000 0.267 275 T C 1.433 176.160 174.700 0.044 0.000 1.046 275 T CA 1.658 63.809 62.100 0.084 0.000 1.139 275 T CB -0.275 68.625 68.868 0.052 0.000 0.871 275 T HN 0.633 nan 8.240 nan 0.000 0.454 276 Q N 1.191 120.974 119.800 -0.029 0.000 2.096 276 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 276 Q C 2.300 178.350 176.000 0.084 0.000 0.982 276 Q CA 1.964 57.805 55.803 0.062 0.000 0.850 276 Q CB -0.972 27.812 28.738 0.076 0.000 0.901 276 Q HN 0.416 nan 8.270 nan 0.000 0.422 277 T N 0.219 114.807 114.554 0.056 0.000 2.720 277 T HA -0.173 4.178 4.350 0.001 0.000 0.268 277 T C 1.665 176.393 174.700 0.046 0.000 1.037 277 T CA 1.525 63.650 62.100 0.043 0.000 1.144 277 T CB -0.625 68.255 68.868 0.019 0.000 0.864 277 T HN 0.496 nan 8.240 nan 0.000 0.444 278 A N 1.037 123.897 122.820 0.067 0.000 1.902 278 A HA 0.023 4.343 4.320 0.001 0.000 0.217 278 A C 2.310 180.030 177.584 0.225 0.000 1.181 278 A CA 1.187 53.299 52.037 0.125 0.000 0.623 278 A CB -0.816 18.282 19.000 0.164 0.000 0.818 278 A HN 0.479 nan 8.150 nan 0.000 0.443 279 L N -0.605 120.718 121.223 0.167 0.000 2.083 279 L HA -0.185 4.156 4.340 0.001 0.000 0.209 279 L C 2.062 178.990 176.870 0.097 0.000 1.083 279 L CA 1.369 56.290 54.840 0.135 0.000 0.752 279 L CB -0.639 41.465 42.059 0.076 0.000 0.899 279 L HN 0.296 nan 8.230 nan 0.000 0.433 280 D N 0.117 120.559 120.400 0.070 0.000 2.144 280 D HA -0.149 4.491 4.640 0.001 0.000 0.199 280 D C 2.384 178.686 176.300 0.004 0.000 0.984 280 D CA 1.118 55.139 54.000 0.035 0.000 0.834 280 D CB -0.114 40.707 40.800 0.035 0.000 0.955 280 D HN 0.241 nan 8.370 nan 0.000 0.465 281 L N -0.537 120.676 121.223 -0.016 0.000 2.046 281 L HA -0.195 4.146 4.340 0.001 0.000 0.208 281 L C 2.350 179.119 176.870 -0.169 0.000 1.077 281 L CA 1.002 55.776 54.840 -0.109 0.000 0.747 281 L CB -0.473 41.481 42.059 -0.174 0.000 0.896 281 L HN 0.076 nan 8.230 nan 0.000 0.432 282 Y N 0.072 120.287 120.300 -0.141 0.000 2.181 282 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 282 Y C 2.826 178.606 175.900 -0.200 0.000 1.146 282 Y CA 1.344 59.305 58.100 -0.232 0.000 1.164 282 Y CB -0.221 38.056 38.460 -0.304 0.000 0.982 282 Y HN 0.020 nan 8.280 nan 0.000 0.515 283 R N -0.580 119.932 120.500 0.019 0.000 2.073 283 R HA -0.070 4.270 4.340 0.001 0.000 0.229 283 R C 2.456 178.736 176.300 -0.034 0.000 1.120 283 R CA 0.991 57.079 56.100 -0.021 0.000 0.967 283 R CB -0.589 29.701 30.300 -0.016 0.000 0.862 283 R HN 0.291 nan 8.270 nan 0.000 0.436 284 A N 0.804 123.602 122.820 -0.038 0.000 2.019 284 A HA -0.057 4.264 4.320 0.001 0.000 0.219 284 A C 2.196 179.747 177.584 -0.056 0.000 1.164 284 A CA 1.575 53.587 52.037 -0.042 0.000 0.644 284 A CB -0.690 18.284 19.000 -0.043 0.000 0.805 284 A HN 0.449 nan 8.150 nan 0.000 0.449 285 G N -2.112 106.639 108.800 -0.081 0.000 2.744 285 G HA2 0.336 4.297 3.960 0.001 0.000 0.211 285 G HA3 0.336 4.297 3.960 0.001 0.000 0.211 285 G C 1.116 175.979 174.900 -0.062 0.000 1.143 285 G CA 0.661 45.706 45.100 -0.091 0.000 0.788 285 G HN 1.628 nan 8.290 nan 0.000 0.534 286 G N -1.522 107.248 108.800 -0.050 0.000 2.201 286 G HA2 -0.221 3.739 3.960 0.001 0.000 0.212 286 G HA3 -0.221 3.739 3.960 0.001 0.000 0.212 286 G C 0.206 175.091 174.900 -0.025 0.000 0.994 286 G CA -0.010 45.074 45.100 -0.027 0.000 0.644 286 G HN 0.616 nan 8.290 nan 0.000 0.508 287 V N 2.888 122.760 119.914 -0.071 0.000 2.488 287 V HA 0.404 4.525 4.120 0.001 0.000 0.277 287 V C -1.429 174.618 176.094 -0.078 0.000 1.046 287 V CA -1.149 61.086 62.300 -0.109 0.000 0.986 287 V CB 1.173 32.779 31.823 -0.362 0.000 0.989 287 V HN 0.150 nan 8.190 nan 0.000 0.475 288 P HA 0.132 nan 4.420 nan 0.000 0.268 288 P C 0.577 177.852 177.300 -0.041 0.000 1.205 288 P CA 0.022 63.113 63.100 -0.015 0.000 0.771 288 P CB 0.820 32.534 31.700 0.023 0.000 0.858 289 A N 4.029 126.823 122.820 -0.043 0.000 1.908 289 A HA -0.230 4.090 4.320 0.001 0.000 0.218 289 A C 1.642 179.204 177.584 -0.037 0.000 1.181 289 A CA 2.046 54.048 52.037 -0.058 0.000 0.627 289 A CB -1.419 17.547 19.000 -0.055 0.000 0.818 289 A HN 0.710 nan 8.150 nan 0.000 0.445 290 N N -0.429 118.262 118.700 -0.015 0.000 2.609 290 N HA -0.072 4.669 4.740 0.001 0.000 0.190 290 N C 0.775 176.300 175.510 0.026 0.000 1.157 290 N CA 1.099 54.147 53.050 -0.004 0.000 0.918 290 N CB -0.293 38.182 38.487 -0.020 0.000 0.978 290 N HN 0.550 nan 8.380 nan 0.000 0.448 291 K N -0.166 120.268 120.400 0.057 0.000 2.358 291 K HA 0.300 4.621 4.320 0.001 0.000 0.200 291 K C -0.193 176.527 176.600 0.200 0.000 1.030 291 K CA -0.052 56.341 56.287 0.177 0.000 1.097 291 K CB 0.717 33.375 32.500 0.264 0.000 0.862 291 K HN 0.242 nan 8.250 nan 0.000 0.534 292 I N 2.080 122.669 120.570 0.031 0.000 2.330 292 I HA 0.169 4.339 4.170 0.001 0.000 0.289 292 I C -0.383 175.725 176.117 -0.014 0.000 1.001 292 I CA -0.963 60.318 61.300 -0.032 0.000 1.193 292 I CB 1.623 39.497 38.000 -0.210 0.000 1.345 292 I HN -0.306 nan 8.210 nan 0.000 0.461 293 V N 7.033 126.969 119.914 0.036 0.000 2.407 293 V HA 0.183 4.303 4.120 0.001 0.000 0.278 293 V C 0.069 176.145 176.094 -0.030 0.000 1.037 293 V CA -0.673 61.616 62.300 -0.017 0.000 0.900 293 V CB 1.650 33.467 31.823 -0.010 0.000 0.983 293 V HN 0.448 nan 8.190 nan 0.000 0.459 294 L N 5.940 127.118 121.223 -0.076 0.000 2.407 294 L HA 0.529 4.869 4.340 0.001 0.000 0.282 294 L C 0.923 177.723 176.870 -0.116 0.000 1.110 294 L CA 0.532 55.327 54.840 -0.074 0.000 0.863 294 L CB 0.111 42.144 42.059 -0.044 0.000 1.207 294 L HN 0.733 nan 8.230 nan 0.000 0.454 295 G N 5.842 114.621 108.800 -0.036 0.000 2.441 295 G HA2 0.439 4.400 3.960 0.001 0.000 0.243 295 G HA3 0.439 4.400 3.960 0.001 0.000 0.243 295 G C -0.487 174.483 174.900 0.117 0.000 1.281 295 G CA -0.508 44.644 45.100 0.088 0.000 0.854 295 G HN 0.624 nan 8.290 nan 0.000 0.560 296 M N 3.125 122.807 119.600 0.136 0.000 2.501 296 M HA 0.341 4.822 4.480 0.001 0.000 0.293 296 M C -2.536 173.872 176.300 0.180 0.000 1.192 296 M CA -1.857 53.512 55.300 0.115 0.000 0.886 296 M CB 3.571 36.100 32.600 -0.119 0.000 1.710 296 M HN 0.297 nan 8.290 nan 0.000 0.457 297 P HA 0.274 nan 4.420 nan 0.000 0.288 297 P C -0.797 176.438 177.300 -0.108 0.000 1.267 297 P CA -0.322 62.586 63.100 -0.320 0.000 0.815 297 P CB 0.938 32.090 31.700 -0.914 0.000 0.989 298 L N 3.634 124.906 121.223 0.082 0.000 3.034 298 L HA 0.284 4.624 4.340 0.001 0.000 0.245 298 L C -0.236 176.817 176.870 0.304 0.000 1.295 298 L CA -0.353 54.581 54.840 0.155 0.000 1.068 298 L CB -0.734 41.425 42.059 0.166 0.000 1.426 298 L HN 0.489 nan 8.230 nan 0.000 0.531 299 Y N -3.146 117.277 120.300 0.206 0.000 2.689 299 Y HA 0.822 5.373 4.550 0.001 0.000 0.333 299 Y C -0.284 175.773 175.900 0.262 0.000 1.208 299 Y CA -1.420 56.821 58.100 0.235 0.000 1.055 299 Y CB 0.829 39.417 38.460 0.212 0.000 1.304 299 Y HN -0.130 nan 8.280 nan 0.000 0.455 300 G N 0.954 110.010 108.800 0.426 0.000 2.481 300 G HA2 0.673 4.633 3.960 0.001 0.000 0.315 300 G HA3 0.673 4.633 3.960 0.001 0.000 0.315 300 G C -1.588 173.568 174.900 0.426 0.000 1.231 300 G CA -1.483 43.847 45.100 0.384 0.000 0.968 300 G HN 0.589 nan 8.290 nan 0.000 0.482 301 R N 0.783 121.454 120.500 0.285 0.000 2.338 301 R HA 0.479 4.820 4.340 0.001 0.000 0.317 301 R C -0.115 176.097 176.300 -0.148 0.000 0.968 301 R CA -0.422 55.725 56.100 0.080 0.000 0.849 301 R CB 1.789 32.102 30.300 0.022 0.000 1.128 301 R HN 0.681 nan 8.270 nan 0.000 0.448 302 S N 2.166 117.712 115.700 -0.257 0.000 2.651 302 S HA 0.722 5.193 4.470 0.001 0.000 0.291 302 S C -0.503 173.556 174.600 -0.902 0.000 1.141 302 S CA -0.653 57.278 58.200 -0.448 0.000 1.027 302 S CB 1.077 64.163 63.200 -0.190 0.000 1.043 302 S HN 0.377 nan 8.310 nan 0.000 0.530 303 F N -0.146 119.558 119.950 -0.410 0.000 2.574 303 F HA 0.708 5.235 4.527 0.001 0.000 0.313 303 F C 0.278 176.024 175.800 -0.091 0.000 1.130 303 F CA -0.822 57.003 58.000 -0.292 0.000 0.936 303 F CB 1.851 40.552 39.000 -0.498 0.000 1.219 303 F HN 0.936 nan 8.300 nan 0.000 0.445 304 A N 2.050 125.108 122.820 0.396 0.000 2.294 304 A HA 0.629 4.949 4.320 0.001 0.000 0.330 304 A C 0.158 177.985 177.584 0.404 0.000 1.133 304 A CA -0.765 51.578 52.037 0.510 0.000 0.836 304 A CB 0.335 19.654 19.000 0.532 0.000 1.190 304 A HN 0.879 nan 8.150 nan 0.000 0.492 305 N N -0.089 118.814 118.700 0.337 0.000 2.696 305 N HA -0.138 4.602 4.740 0.001 0.000 0.256 305 N C -0.358 175.299 175.510 0.245 0.000 1.031 305 N CA 1.537 54.733 53.050 0.244 0.000 0.730 305 N CB -1.089 37.510 38.487 0.187 0.000 0.894 305 N HN 0.826 nan 8.380 nan 0.000 0.544 306 T N -1.165 113.555 114.554 0.277 0.000 2.900 306 T HA 0.295 4.645 4.350 0.001 0.000 0.295 306 T C 0.558 175.394 174.700 0.226 0.000 1.044 306 T CA -0.643 61.588 62.100 0.218 0.000 0.995 306 T CB 1.299 70.276 68.868 0.181 0.000 1.072 306 T HN -0.039 nan 8.240 nan 0.000 0.473 307 D N 1.963 122.418 120.400 0.090 0.000 2.277 307 D HA 0.273 4.913 4.640 0.001 0.000 0.208 307 D C 1.057 177.212 176.300 -0.240 0.000 0.962 307 D CA 1.047 55.067 54.000 0.033 0.000 0.865 307 D CB 0.373 41.168 40.800 -0.009 0.000 0.939 307 D HN 0.840 nan 8.370 nan 0.000 0.510 308 G N -0.339 108.291 108.800 -0.283 0.000 2.333 308 G HA2 0.179 4.139 3.960 0.001 0.000 0.288 308 G HA3 0.179 4.139 3.960 0.001 0.000 0.288 308 G C -3.019 171.617 174.900 -0.440 0.000 1.286 308 G CA -1.005 43.799 45.100 -0.495 0.000 0.865 308 G HN -0.255 nan 8.290 nan 0.000 0.506 309 P HA 0.372 nan 4.420 nan 0.000 0.268 309 P C 0.828 177.873 177.300 -0.424 0.000 1.204 309 P CA 1.997 64.713 63.100 -0.639 0.000 0.768 309 P CB 0.913 32.147 31.700 -0.777 0.000 0.842 310 G N 1.030 109.580 108.800 -0.416 0.000 2.176 310 G HA2 -0.206 3.754 3.960 0.001 0.000 0.252 310 G HA3 -0.206 3.754 3.960 0.001 0.000 0.252 310 G C -0.008 174.777 174.900 -0.190 0.000 1.024 310 G CA -0.075 44.866 45.100 -0.264 0.000 0.755 310 G HN 0.479 nan 8.290 nan 0.000 0.507 311 K N -0.672 119.610 120.400 -0.197 0.000 2.400 311 K HA 0.576 4.896 4.320 0.001 0.000 0.246 311 K C -2.738 173.848 176.600 -0.023 0.000 0.995 311 K CA -2.221 54.003 56.287 -0.105 0.000 0.840 311 K CB 1.600 34.037 32.500 -0.105 0.000 1.293 311 K HN -0.086 nan 8.250 nan 0.000 0.445 312 P HA 0.049 nan 4.420 nan 0.000 0.269 312 P C -1.107 176.273 177.300 0.132 0.000 1.215 312 P CA 0.312 63.431 63.100 0.032 0.000 0.780 312 P CB 0.175 31.869 31.700 -0.011 0.000 0.898 313 Y N -0.435 119.872 120.300 0.011 0.000 2.689 313 Y HA 0.732 5.282 4.550 0.001 0.000 0.333 313 Y C -1.328 174.627 175.900 0.091 0.000 1.190 313 Y CA -1.430 56.713 58.100 0.072 0.000 1.063 313 Y CB 1.247 39.779 38.460 0.121 0.000 1.294 313 Y HN 0.158 nan 8.280 nan 0.000 0.466 314 N N 0.828 119.621 118.700 0.155 0.000 2.581 314 N HA 0.525 5.265 4.740 0.001 0.000 0.279 314 N C -0.541 175.094 175.510 0.209 0.000 1.124 314 N CA 0.671 53.742 53.050 0.035 0.000 0.833 314 N CB 1.464 39.972 38.487 0.036 0.000 1.338 314 N HN 1.514 nan 8.380 nan 0.000 0.533 315 G N 0.589 109.529 108.800 0.232 0.000 2.781 315 G HA2 -0.137 3.824 3.960 0.001 0.000 0.683 315 G HA3 -0.137 3.824 3.960 0.001 0.000 0.683 315 G C 0.247 175.376 174.900 0.382 0.000 1.390 315 G CA -0.237 45.026 45.100 0.271 0.000 0.850 315 G HN 1.293 nan 8.290 nan 0.000 0.557 316 V N -1.454 118.616 119.914 0.260 0.000 3.346 316 V HA 0.685 4.805 4.120 0.001 0.000 0.309 316 V C 1.711 178.027 176.094 0.370 0.000 1.457 316 V CA 1.081 63.493 62.300 0.186 0.000 1.069 316 V CB -0.267 31.543 31.823 -0.020 0.000 0.944 316 V HN 2.988 nan 8.190 nan 0.000 0.449 317 G N 1.186 110.215 108.800 0.381 0.000 2.645 317 G HA2 -0.243 3.717 3.960 0.001 0.000 0.246 317 G HA3 -0.243 3.717 3.960 0.001 0.000 0.246 317 G C -0.262 174.773 174.900 0.225 0.000 1.322 317 G CA 0.561 45.885 45.100 0.373 0.000 0.898 317 G HN 0.642 nan 8.290 nan 0.000 0.573 318 Q N -0.752 119.168 119.800 0.199 0.000 2.500 318 Q HA 0.609 4.949 4.340 0.001 0.000 0.173 318 Q C 0.870 176.498 176.000 -0.620 0.000 1.079 318 Q CA 0.086 55.830 55.803 -0.099 0.000 0.960 318 Q CB 0.563 29.258 28.738 -0.072 0.000 2.832 318 Q HN 1.624 nan 8.270 nan 0.000 0.476 319 G N -1.337 106.741 108.800 -1.204 0.000 2.430 319 G HA2 0.219 4.179 3.960 0.001 0.000 0.300 319 G HA3 0.219 4.179 3.960 0.001 0.000 0.300 319 G C -0.382 173.727 174.900 -1.318 0.000 1.330 319 G CA -0.264 43.664 45.100 -1.954 0.000 0.813 319 G HN 0.368 nan 8.290 nan 0.000 0.487 320 S N -1.191 113.906 115.700 -1.005 0.000 2.356 320 S HA 0.049 4.520 4.470 0.001 0.000 0.219 320 S C 1.265 175.064 174.600 -1.335 0.000 1.036 320 S CA 1.624 59.200 58.200 -1.041 0.000 0.965 320 S CB -0.111 62.546 63.200 -0.905 0.000 0.864 320 S HN 0.586 nan 8.310 nan 0.000 0.471 321 W N 1.508 122.724 121.300 -0.140 0.000 2.592 321 W HA 0.347 5.008 4.660 0.001 0.000 0.306 321 W C 0.169 176.634 176.519 -0.090 0.000 0.991 321 W CA -0.565 56.740 57.345 -0.067 0.000 1.430 321 W CB 0.672 30.140 29.460 0.015 0.000 1.017 321 W HN 0.192 nan 8.180 nan 0.000 0.557 322 E N 0.398 120.565 120.200 -0.055 0.000 2.352 322 E HA 0.282 4.632 4.350 0.001 0.000 0.280 322 E C -0.799 175.676 176.600 -0.208 0.000 0.930 322 E CA -0.971 55.382 56.400 -0.078 0.000 0.765 322 E CB 0.787 30.476 29.700 -0.019 0.000 1.219 322 E HN -0.288 nan 8.360 nan 0.000 0.434 323 N N 0.965 119.562 118.700 -0.172 0.000 2.458 323 N HA 0.264 5.004 4.740 0.001 0.000 0.258 323 N C 0.982 176.390 175.510 -0.170 0.000 1.219 323 N CA 1.674 54.604 53.050 -0.200 0.000 0.902 323 N CB 1.096 39.525 38.487 -0.096 0.000 1.076 323 N HN 0.954 nan 8.380 nan 0.000 0.455 324 G N -0.231 108.450 108.800 -0.199 0.000 2.195 324 G HA2 -0.235 3.726 3.960 0.001 0.000 0.246 324 G HA3 -0.235 3.726 3.960 0.001 0.000 0.246 324 G C -0.368 174.455 174.900 -0.128 0.000 0.984 324 G CA 0.231 45.265 45.100 -0.111 0.000 0.633 324 G HN 0.508 nan 8.290 nan 0.000 0.525 325 V N -0.080 119.669 119.914 -0.274 0.000 2.531 325 V HA 0.764 4.885 4.120 0.001 0.000 0.301 325 V C -0.651 175.272 176.094 -0.285 0.000 1.034 325 V CA -0.837 61.397 62.300 -0.110 0.000 0.865 325 V CB 1.406 33.192 31.823 -0.062 0.000 0.995 325 V HN 0.308 nan 8.190 nan 0.000 0.424 326 W N 1.335 122.701 121.300 0.109 0.000 2.702 326 W HA 0.563 5.224 4.660 0.001 0.000 0.331 326 W C -0.240 176.352 176.519 0.121 0.000 1.049 326 W CA -0.633 56.744 57.345 0.052 0.000 1.230 326 W CB 1.070 30.537 29.460 0.012 0.000 1.408 326 W HN 0.421 nan 8.180 nan 0.000 0.492 327 D N 1.404 121.990 120.400 0.310 0.000 2.443 327 D HA -0.105 4.536 4.640 0.001 0.000 0.239 327 D C 0.834 177.266 176.300 0.220 0.000 1.136 327 D CA 0.101 54.276 54.000 0.291 0.000 0.879 327 D CB 0.580 41.529 40.800 0.249 0.000 1.195 327 D HN 0.468 nan 8.370 nan 0.000 0.443 328 Y N 3.471 123.833 120.300 0.103 0.000 2.207 328 Y HA -0.247 4.304 4.550 0.001 0.000 0.287 328 Y C 1.951 177.832 175.900 -0.031 0.000 1.156 328 Y CA 1.857 59.955 58.100 -0.005 0.000 1.182 328 Y CB 0.009 38.503 38.460 0.057 0.000 0.979 328 Y HN 0.419 nan 8.280 nan 0.000 0.521 329 K N -0.032 120.254 120.400 -0.190 0.000 2.519 329 K HA 0.054 4.375 4.320 0.001 0.000 0.196 329 K C 1.610 178.080 176.600 -0.216 0.000 1.041 329 K CA 1.095 57.204 56.287 -0.296 0.000 0.954 329 K CB -0.340 32.100 32.500 -0.100 0.000 0.774 329 K HN 0.301 nan 8.250 nan 0.000 0.480 330 A N 1.132 123.867 122.820 -0.142 0.000 2.308 330 A HA 0.288 4.608 4.320 0.001 0.000 0.217 330 A C 0.510 177.976 177.584 -0.198 0.000 1.216 330 A CA -0.330 51.647 52.037 -0.100 0.000 0.864 330 A CB 0.054 19.075 19.000 0.036 0.000 0.902 330 A HN 0.195 nan 8.150 nan 0.000 0.499 331 L N 0.768 121.799 121.223 -0.321 0.000 2.330 331 L HA 0.451 4.791 4.340 0.001 0.000 0.271 331 L C -2.402 174.300 176.870 -0.280 0.000 1.013 331 L CA -2.477 52.122 54.840 -0.402 0.000 0.816 331 L CB 1.853 43.422 42.059 -0.817 0.000 1.287 331 L HN -0.007 nan 8.230 nan 0.000 0.435 332 P HA 0.165 nan 4.420 nan 0.000 0.277 332 P C -1.394 175.824 177.300 -0.137 0.000 1.240 332 P CA -0.576 62.469 63.100 -0.091 0.000 0.798 332 P CB 0.856 32.592 31.700 0.061 0.000 0.979 333 Q N 0.373 120.073 119.800 -0.167 0.000 2.368 333 Q HA 0.452 4.793 4.340 0.001 0.000 0.237 333 Q C 0.328 176.260 176.000 -0.113 0.000 0.987 333 Q CA -0.656 55.040 55.803 -0.177 0.000 0.896 333 Q CB 0.481 29.062 28.738 -0.263 0.000 1.241 333 Q HN 0.532 nan 8.270 nan 0.000 0.485 334 A N 0.760 123.518 122.820 -0.104 0.000 2.565 334 A HA 0.348 4.668 4.320 0.001 0.000 0.237 334 A C 1.213 178.753 177.584 -0.073 0.000 1.053 334 A CA 0.828 52.819 52.037 -0.076 0.000 0.755 334 A CB -0.706 18.253 19.000 -0.068 0.000 0.980 334 A HN 1.008 nan 8.150 nan 0.000 0.506 335 G N 0.435 109.202 108.800 -0.055 0.000 2.217 335 G HA2 0.158 4.119 3.960 0.001 0.000 0.246 335 G HA3 0.158 4.119 3.960 0.001 0.000 0.246 335 G C 0.542 175.416 174.900 -0.044 0.000 0.990 335 G CA 0.593 45.663 45.100 -0.050 0.000 0.627 335 G HN 2.237 nan 8.290 nan 0.000 0.522 336 A N -0.288 122.508 122.820 -0.040 0.000 2.294 336 A HA 0.855 5.176 4.320 0.001 0.000 0.330 336 A C 0.169 177.736 177.584 -0.027 0.000 1.133 336 A CA 0.644 52.669 52.037 -0.019 0.000 0.836 336 A CB 1.197 20.203 19.000 0.009 0.000 1.190 336 A HN 0.695 nan 8.150 nan 0.000 0.492 337 T N 1.757 116.288 114.554 -0.039 0.000 2.829 337 T HA 0.393 4.743 4.350 0.001 0.000 0.280 337 T C -0.428 174.063 174.700 -0.350 0.000 0.999 337 T CA -0.389 61.615 62.100 -0.160 0.000 0.983 337 T CB 1.088 69.862 68.868 -0.157 0.000 0.968 337 T HN 0.689 nan 8.240 nan 0.000 0.446 338 E N 2.183 122.171 120.200 -0.352 0.000 2.349 338 E HA 0.289 4.639 4.350 0.001 0.000 0.265 338 E C -0.467 175.685 176.600 -0.748 0.000 1.064 338 E CA -0.640 55.516 56.400 -0.405 0.000 0.886 338 E CB 0.671 30.259 29.700 -0.185 0.000 1.036 338 E HN 0.531 nan 8.360 nan 0.000 0.413 339 H N 0.180 118.987 119.070 -0.438 0.000 2.771 339 H HA 0.364 4.921 4.556 0.001 0.000 0.361 339 H C -0.977 174.125 175.328 -0.378 0.000 1.108 339 H CA -0.607 55.158 56.048 -0.473 0.000 1.201 339 H CB 1.601 30.871 29.762 -0.820 0.000 1.681 339 H HN 0.154 nan 8.280 nan 0.000 0.534 340 V N 3.958 123.831 119.914 -0.068 0.000 2.555 340 V HA 0.323 4.444 4.120 0.001 0.000 0.302 340 V C 0.096 176.198 176.094 0.014 0.000 1.038 340 V CA -0.736 61.540 62.300 -0.038 0.000 0.887 340 V CB 2.310 34.109 31.823 -0.040 0.000 0.991 340 V HN 0.513 nan 8.190 nan 0.000 0.434 341 L N 6.599 127.829 121.223 0.013 0.000 2.408 341 L HA 0.347 4.688 4.340 0.001 0.000 0.257 341 L C -1.393 175.466 176.870 -0.018 0.000 1.053 341 L CA -1.361 53.481 54.840 0.005 0.000 0.922 341 L CB 1.938 43.986 42.059 -0.017 0.000 1.261 341 L HN 0.480 nan 8.230 nan 0.000 0.458 342 P HA -0.180 nan 4.420 nan 0.000 0.218 342 P C 0.499 177.809 177.300 0.017 0.000 1.148 342 P CA 1.209 64.311 63.100 0.002 0.000 0.822 342 P CB 0.441 32.145 31.700 0.005 0.000 0.784 343 D N -0.173 120.230 120.400 0.005 0.000 2.363 343 D HA -0.001 4.639 4.640 0.001 0.000 0.226 343 D C 1.642 177.987 176.300 0.074 0.000 1.020 343 D CA 0.624 54.626 54.000 0.002 0.000 0.892 343 D CB -0.158 40.614 40.800 -0.046 0.000 0.900 343 D HN 0.444 nan 8.370 nan 0.000 0.531 344 I N -4.311 116.297 120.570 0.064 0.000 4.240 344 I HA 0.247 4.418 4.170 0.001 0.000 0.331 344 I C 0.021 176.141 176.117 0.004 0.000 1.381 344 I CA -0.323 61.033 61.300 0.094 0.000 1.136 344 I CB 0.017 38.004 38.000 -0.022 0.000 1.137 344 I HN -0.279 nan 8.210 nan 0.000 0.411 345 M N 1.790 121.390 119.600 -0.001 0.000 2.516 345 M HA -0.193 4.288 4.480 0.001 0.000 0.183 345 M C -0.140 176.107 176.300 -0.089 0.000 0.928 345 M CA 0.856 56.124 55.300 -0.054 0.000 0.573 345 M CB -1.542 30.991 32.600 -0.111 0.000 1.126 345 M HN 0.685 nan 8.290 nan 0.000 0.859 346 A N 0.044 122.803 122.820 -0.102 0.000 2.498 346 A HA 0.934 5.255 4.320 0.001 0.000 0.298 346 A C -0.481 177.068 177.584 -0.058 0.000 1.075 346 A CA -0.426 51.542 52.037 -0.116 0.000 0.714 346 A CB 2.388 21.198 19.000 -0.317 0.000 1.299 346 A HN 0.318 nan 8.150 nan 0.000 0.407 347 S N -0.827 114.861 115.700 -0.020 0.000 2.588 347 S HA 0.891 5.362 4.470 0.001 0.000 0.275 347 S C -1.697 172.915 174.600 0.019 0.000 1.130 347 S CA -0.339 57.829 58.200 -0.054 0.000 0.855 347 S CB 1.450 64.526 63.200 -0.206 0.000 1.116 347 S HN 1.473 nan 8.310 nan 0.000 0.472 348 Y N -0.845 119.369 120.300 -0.143 0.000 2.656 348 Y HA 0.751 5.301 4.550 0.001 0.000 0.334 348 Y C -0.729 175.178 175.900 0.012 0.000 1.179 348 Y CA -1.152 56.895 58.100 -0.089 0.000 1.050 348 Y CB 0.498 39.025 38.460 0.111 0.000 1.308 348 Y HN 0.541 nan 8.280 nan 0.000 0.456 349 S N 1.248 117.106 115.700 0.264 0.000 2.578 349 S HA 0.769 5.240 4.470 0.001 0.000 0.301 349 S C -1.750 173.111 174.600 0.436 0.000 1.091 349 S CA -0.593 57.746 58.200 0.233 0.000 1.032 349 S CB 2.098 65.499 63.200 0.335 0.000 1.064 349 S HN 0.939 nan 8.310 nan 0.000 0.508 350 Y N 0.924 121.350 120.300 0.211 0.000 2.470 350 Y HA 0.494 5.045 4.550 0.001 0.000 0.341 350 Y C -1.773 174.240 175.900 0.188 0.000 1.021 350 Y CA -0.999 57.265 58.100 0.273 0.000 1.025 350 Y CB 1.987 40.695 38.460 0.412 0.000 1.266 350 Y HN 0.857 nan 8.280 nan 0.000 0.448 351 D N 4.503 124.618 120.400 -0.476 0.000 2.461 351 D HA 0.409 5.050 4.640 0.001 0.000 0.240 351 D C 0.398 176.319 176.300 -0.631 0.000 1.094 351 D CA 0.258 54.057 54.000 -0.335 0.000 0.868 351 D CB 1.750 42.469 40.800 -0.135 0.000 1.062 351 D HN 0.804 nan 8.370 nan 0.000 0.530 352 A N 2.891 125.455 122.820 -0.428 0.000 1.972 352 A HA -0.172 4.149 4.320 0.001 0.000 0.219 352 A C 2.099 179.628 177.584 -0.091 0.000 1.169 352 A CA 2.236 54.149 52.037 -0.206 0.000 0.635 352 A CB -0.726 18.338 19.000 0.108 0.000 0.810 352 A HN 0.653 nan 8.150 nan 0.000 0.446 353 T N -0.019 114.490 114.554 -0.075 0.000 2.708 353 T HA -0.201 4.150 4.350 0.001 0.000 0.266 353 T C 1.296 175.977 174.700 -0.032 0.000 1.037 353 T CA 1.622 63.702 62.100 -0.034 0.000 1.146 353 T CB -0.584 68.265 68.868 -0.032 0.000 0.865 353 T HN 0.634 nan 8.240 nan 0.000 0.435 354 N N 0.788 119.454 118.700 -0.057 0.000 2.203 354 N HA 0.093 4.834 4.740 0.001 0.000 0.207 354 N C -0.008 175.521 175.510 0.031 0.000 1.130 354 N CA -0.167 52.873 53.050 -0.017 0.000 0.861 354 N CB -0.224 38.237 38.487 -0.043 0.000 1.005 354 N HN 0.572 nan 8.380 nan 0.000 0.507 355 K N -0.190 120.183 120.400 -0.046 0.000 3.077 355 K HA -0.210 4.110 4.320 0.001 0.000 0.264 355 K C -1.179 175.537 176.600 0.194 0.000 1.008 355 K CA 0.366 56.672 56.287 0.033 0.000 0.740 355 K CB -1.906 30.710 32.500 0.193 0.000 1.273 355 K HN 0.244 nan 8.250 nan 0.000 0.477 356 F N 1.291 121.166 119.950 -0.124 0.000 2.404 356 F HA 0.476 5.004 4.527 0.001 0.000 0.354 356 F C -0.061 175.809 175.800 0.117 0.000 1.122 356 F CA -1.225 56.791 58.000 0.027 0.000 1.080 356 F CB 0.870 39.849 39.000 -0.035 0.000 1.131 356 F HN 0.089 nan 8.300 nan 0.000 0.471 357 L N 7.305 128.494 121.223 -0.057 0.000 2.329 357 L HA 0.680 5.021 4.340 0.001 0.000 0.279 357 L C -1.398 175.433 176.870 -0.066 0.000 1.014 357 L CA -0.557 54.379 54.840 0.161 0.000 0.814 357 L CB 1.369 43.579 42.059 0.252 0.000 1.257 357 L HN 0.536 nan 8.230 nan 0.000 0.424 358 I N 3.559 124.211 120.570 0.137 0.000 2.478 358 I HA 0.227 4.398 4.170 0.001 0.000 0.287 358 I C -0.402 175.958 176.117 0.405 0.000 1.042 358 I CA -0.424 60.979 61.300 0.173 0.000 1.067 358 I CB 2.072 40.133 38.000 0.102 0.000 1.233 358 I HN 0.490 nan 8.210 nan 0.000 0.431 359 S N 7.154 123.070 115.700 0.359 0.000 2.399 359 S HA 0.586 5.057 4.470 0.001 0.000 0.301 359 S C -0.938 173.875 174.600 0.355 0.000 1.093 359 S CA -0.237 58.163 58.200 0.332 0.000 1.077 359 S CB -0.142 63.234 63.200 0.293 0.000 0.980 359 S HN 0.479 nan 8.310 nan 0.000 0.494 360 Y N 0.891 121.286 120.300 0.158 0.000 2.638 360 Y HA 0.660 5.211 4.550 0.001 0.000 0.335 360 Y C -1.256 174.681 175.900 0.062 0.000 1.155 360 Y CA -1.618 56.529 58.100 0.079 0.000 1.046 360 Y CB 0.353 38.893 38.460 0.135 0.000 1.303 360 Y HN 0.260 nan 8.280 nan 0.000 0.460 361 D N 2.197 122.630 120.400 0.055 0.000 2.225 361 D HA 0.222 4.863 4.640 0.001 0.000 0.248 361 D C -0.508 175.778 176.300 -0.023 0.000 1.096 361 D CA -0.103 53.860 54.000 -0.063 0.000 0.863 361 D CB 1.033 41.795 40.800 -0.063 0.000 1.156 361 D HN 0.700 nan 8.370 nan 0.000 0.450 362 N N 1.407 120.080 118.700 -0.044 0.000 2.530 362 N HA 0.375 5.116 4.740 0.001 0.000 0.283 362 N C -2.338 173.197 175.510 0.041 0.000 1.238 362 N CA -1.665 51.447 53.050 0.104 0.000 0.971 362 N CB -0.128 38.416 38.487 0.094 0.000 1.195 362 N HN -0.101 nan 8.380 nan 0.000 0.583 363 P HA -0.180 nan 4.420 nan 0.000 0.218 363 P C 1.326 178.651 177.300 0.041 0.000 1.148 363 P CA 1.616 64.757 63.100 0.069 0.000 0.822 363 P CB 0.198 31.958 31.700 0.100 0.000 0.784 364 Q N -0.225 119.594 119.800 0.031 0.000 2.084 364 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 364 Q C 1.809 177.814 176.000 0.008 0.000 0.978 364 Q CA 1.527 57.340 55.803 0.017 0.000 0.844 364 Q CB -0.433 28.308 28.738 0.004 0.000 0.898 364 Q HN 0.044 nan 8.270 nan 0.000 0.426 365 V N 0.858 120.767 119.914 -0.008 0.000 2.427 365 V HA -0.214 3.906 4.120 0.001 0.000 0.248 365 V C 2.343 178.437 176.094 -0.000 0.000 1.051 365 V CA 1.549 63.838 62.300 -0.019 0.000 1.048 365 V CB -0.897 30.898 31.823 -0.047 0.000 0.666 365 V HN 0.511 nan 8.190 nan 0.000 0.456 366 A N 0.357 123.187 122.820 0.017 0.000 1.902 366 A HA -0.236 4.084 4.320 0.001 0.000 0.217 366 A C 2.117 179.737 177.584 0.060 0.000 1.181 366 A CA 2.001 54.072 52.037 0.056 0.000 0.623 366 A CB -0.643 18.401 19.000 0.074 0.000 0.818 366 A HN 0.576 nan 8.150 nan 0.000 0.443 367 N N 0.104 118.832 118.700 0.048 0.000 2.120 367 N HA -0.106 4.634 4.740 0.001 0.000 0.188 367 N C 1.745 177.281 175.510 0.045 0.000 1.024 367 N CA 1.458 54.536 53.050 0.046 0.000 0.852 367 N CB -0.442 38.069 38.487 0.039 0.000 1.003 367 N HN 0.513 nan 8.380 nan 0.000 0.424 368 L N 1.333 122.578 121.223 0.036 0.000 2.017 368 L HA -0.154 4.186 4.340 0.001 0.000 0.208 368 L C 2.249 179.153 176.870 0.056 0.000 1.073 368 L CA 1.275 56.140 54.840 0.042 0.000 0.745 368 L CB -0.290 41.782 42.059 0.021 0.000 0.894 368 L HN 0.115 nan 8.230 nan 0.000 0.432 369 K N -0.600 119.818 120.400 0.029 0.000 2.211 369 K HA -0.090 4.230 4.320 0.001 0.000 0.203 369 K C 2.258 178.911 176.600 0.088 0.000 1.050 369 K CA 1.269 57.581 56.287 0.042 0.000 0.945 369 K CB -0.058 32.438 32.500 -0.006 0.000 0.732 369 K HN 0.186 nan 8.250 nan 0.000 0.451 370 S N 0.412 116.145 115.700 0.055 0.000 2.368 370 S HA -0.085 4.386 4.470 0.001 0.000 0.224 370 S C 2.100 176.707 174.600 0.012 0.000 1.029 370 S CA 1.283 59.491 58.200 0.013 0.000 0.988 370 S CB -0.327 62.886 63.200 0.022 0.000 0.838 370 S HN 0.560 nan 8.310 nan 0.000 0.462 371 G N -0.030 108.804 108.800 0.057 0.000 2.432 371 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 371 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 371 G C 1.250 176.218 174.900 0.113 0.000 1.135 371 G CA 0.740 45.882 45.100 0.070 0.000 0.767 371 G HN 0.530 nan 8.290 nan 0.000 0.550 372 Y N 1.126 121.425 120.300 -0.002 0.000 2.163 372 Y HA -0.024 4.526 4.550 0.001 0.000 0.288 372 Y C 2.596 178.486 175.900 -0.016 0.000 1.136 372 Y CA 1.182 59.284 58.100 0.003 0.000 1.147 372 Y CB -0.241 38.207 38.460 -0.020 0.000 0.987 372 Y HN 0.168 nan 8.280 nan 0.000 0.509 373 I N 0.379 120.961 120.570 0.019 0.000 2.151 373 I HA -0.391 3.779 4.170 0.001 0.000 0.243 373 I C 2.364 178.429 176.117 -0.086 0.000 1.080 373 I CA 1.842 63.083 61.300 -0.099 0.000 1.339 373 I CB -0.383 37.534 38.000 -0.138 0.000 1.039 373 I HN 0.210 nan 8.210 nan 0.000 0.409 374 K N 0.041 120.396 120.400 -0.075 0.000 2.057 374 K HA -0.109 4.212 4.320 0.001 0.000 0.207 374 K C 2.305 178.926 176.600 0.036 0.000 1.049 374 K CA 1.502 57.811 56.287 0.038 0.000 0.931 374 K CB -0.312 32.206 32.500 0.030 0.000 0.714 374 K HN 0.183 nan 8.250 nan 0.000 0.440 375 S N 1.153 116.845 115.700 -0.013 0.000 2.382 375 S HA -0.073 4.398 4.470 0.001 0.000 0.228 375 S C 1.661 176.216 174.600 -0.075 0.000 1.027 375 S CA 1.026 59.213 58.200 -0.022 0.000 0.991 375 S CB -0.013 63.189 63.200 0.003 0.000 0.823 375 S HN 0.093 nan 8.310 nan 0.000 0.469 376 L N 0.333 121.451 121.223 -0.175 0.000 2.567 376 L HA 0.318 4.659 4.340 0.001 0.000 0.225 376 L C 1.479 178.296 176.870 -0.089 0.000 1.119 376 L CA 0.644 55.371 54.840 -0.188 0.000 0.871 376 L CB -0.695 41.133 42.059 -0.385 0.000 1.036 376 L HN 0.384 nan 8.230 nan 0.000 0.459 377 G N 0.200 108.990 108.800 -0.017 0.000 2.246 377 G HA2 -0.268 3.693 3.960 0.001 0.000 0.273 377 G HA3 -0.268 3.693 3.960 0.001 0.000 0.273 377 G C 0.377 175.303 174.900 0.043 0.000 1.055 377 G CA 0.138 45.266 45.100 0.047 0.000 0.851 377 G HN 0.246 nan 8.290 nan 0.000 0.500 378 L N -0.838 120.407 121.223 0.037 0.000 2.474 378 L HA 0.403 4.743 4.340 0.001 0.000 0.259 378 L C 2.041 178.971 176.870 0.100 0.000 1.232 378 L CA 0.359 55.206 54.840 0.013 0.000 0.821 378 L CB 0.279 42.309 42.059 -0.049 0.000 1.108 378 L HN 0.213 nan 8.230 nan 0.000 0.495 379 G N -0.409 108.412 108.800 0.034 0.000 2.848 379 G HA2 0.380 4.340 3.960 0.001 0.000 0.208 379 G HA3 0.380 4.340 3.960 0.001 0.000 0.208 379 G C 0.578 175.503 174.900 0.041 0.000 1.152 379 G CA 0.680 45.789 45.100 0.016 0.000 0.789 379 G HN 1.008 nan 8.290 nan 0.000 0.531 380 G N -1.585 107.263 108.800 0.080 0.000 2.278 380 G HA2 0.529 4.489 3.960 0.001 0.000 0.265 380 G HA3 0.529 4.489 3.960 0.001 0.000 0.265 380 G C -1.080 173.746 174.900 -0.124 0.000 1.329 380 G CA -0.218 44.898 45.100 0.027 0.000 1.017 380 G HN 1.122 nan 8.290 nan 0.000 0.472 381 A N -0.403 122.288 122.820 -0.214 0.000 2.374 381 A HA 0.906 5.227 4.320 0.001 0.000 0.317 381 A C -0.205 177.046 177.584 -0.555 0.000 1.094 381 A CA -0.260 51.492 52.037 -0.474 0.000 0.765 381 A CB 1.845 20.444 19.000 -0.669 0.000 1.268 381 A HN 1.787 nan 8.150 nan 0.000 0.438 382 M N 2.414 121.645 119.600 -0.615 0.000 2.501 382 M HA 0.564 5.044 4.480 0.001 0.000 0.293 382 M C -2.339 173.774 176.300 -0.311 0.000 1.192 382 M CA -0.483 54.674 55.300 -0.238 0.000 0.886 382 M CB 1.679 34.344 32.600 0.108 0.000 1.710 382 M HN 0.797 nan 8.290 nan 0.000 0.457 383 W N 3.284 124.766 121.300 0.304 0.000 2.936 383 W HA 0.431 5.092 4.660 0.001 0.000 0.338 383 W C -1.330 175.417 176.519 0.380 0.000 1.121 383 W CA -0.662 56.854 57.345 0.286 0.000 1.209 383 W CB 1.686 31.234 29.460 0.147 0.000 1.420 383 W HN 0.704 nan 8.180 nan 0.000 0.516 384 W N 5.116 126.629 121.300 0.354 0.000 2.538 384 W HA 0.334 4.994 4.660 0.001 0.000 0.322 384 W C -1.338 175.304 176.519 0.205 0.000 1.028 384 W CA -0.578 56.885 57.345 0.196 0.000 1.228 384 W CB 1.615 31.039 29.460 -0.059 0.000 1.356 384 W HN 0.551 nan 8.180 nan 0.000 0.452 385 D N 1.015 121.189 120.400 -0.377 0.000 2.493 385 D HA 0.311 4.951 4.640 0.001 0.000 0.239 385 D C 1.010 177.108 176.300 -0.337 0.000 1.049 385 D CA -0.425 53.156 54.000 -0.699 0.000 1.008 385 D CB 1.705 41.648 40.800 -1.429 0.000 1.398 385 D HN 0.092 nan 8.370 nan 0.000 0.513 386 S N -0.006 115.529 115.700 -0.276 0.000 2.440 386 S HA -0.252 4.218 4.470 0.001 0.000 0.238 386 S C 1.745 176.057 174.600 -0.479 0.000 1.010 386 S CA 1.261 59.358 58.200 -0.171 0.000 0.972 386 S CB -1.016 62.262 63.200 0.130 0.000 0.774 386 S HN 0.591 nan 8.310 nan 0.000 0.501 387 S N 1.506 116.738 115.700 -0.780 0.000 2.515 387 S HA 0.032 4.503 4.470 0.001 0.000 0.231 387 S C 1.512 175.827 174.600 -0.475 0.000 0.987 387 S CA 0.566 58.093 58.200 -1.121 0.000 0.936 387 S CB -0.574 62.134 63.200 -0.820 0.000 0.766 387 S HN 0.774 nan 8.310 nan 0.000 0.528 388 S N -0.137 115.430 115.700 -0.222 0.000 2.663 388 S HA 0.299 4.770 4.470 0.001 0.000 0.243 388 S C -0.269 174.386 174.600 0.091 0.000 1.009 388 S CA -0.629 57.574 58.200 0.004 0.000 0.988 388 S CB -0.123 63.160 63.200 0.137 0.000 0.896 388 S HN 0.360 nan 8.310 nan 0.000 0.502 389 D N 2.338 122.757 120.400 0.031 0.000 2.354 389 D HA 0.340 4.980 4.640 0.001 0.000 0.247 389 D C 0.015 176.373 176.300 0.098 0.000 1.138 389 D CA -0.181 53.901 54.000 0.136 0.000 0.958 389 D CB 0.906 41.693 40.800 -0.021 0.000 1.144 389 D HN 0.178 nan 8.370 nan 0.000 0.458 390 K N -0.195 120.295 120.400 0.151 0.000 2.127 390 K HA 0.402 4.722 4.320 0.001 0.000 0.240 390 K C 0.164 176.784 176.600 0.032 0.000 1.024 390 K CA -0.598 55.696 56.287 0.012 0.000 0.918 390 K CB 0.823 33.286 32.500 -0.062 0.000 1.108 390 K HN 0.568 nan 8.250 nan 0.000 0.485 391 T N -2.250 112.309 114.554 0.008 0.000 2.948 391 T HA 0.676 5.027 4.350 0.001 0.000 0.285 391 T C 0.600 175.308 174.700 0.013 0.000 1.019 391 T CA -0.169 61.938 62.100 0.011 0.000 1.013 391 T CB 1.485 70.358 68.868 0.007 0.000 1.117 391 T HN 0.846 nan 8.240 nan 0.000 0.533 392 G N 1.016 109.823 108.800 0.011 0.000 2.593 392 G HA2 -0.243 3.717 3.960 0.001 0.000 0.237 392 G HA3 -0.243 3.717 3.960 0.001 0.000 0.237 392 G C 0.969 175.882 174.900 0.022 0.000 1.312 392 G CA 0.803 45.911 45.100 0.013 0.000 0.896 392 G HN 1.925 nan 8.290 nan 0.000 0.574 393 S N -0.842 114.872 115.700 0.025 0.000 2.447 393 S HA -0.027 4.443 4.470 0.001 0.000 0.233 393 S C 1.380 176.012 174.600 0.055 0.000 1.006 393 S CA 2.017 60.236 58.200 0.033 0.000 0.957 393 S CB 0.029 63.246 63.200 0.028 0.000 0.773 393 S HN 0.569 nan 8.310 nan 0.000 0.507 394 D N 1.837 122.278 120.400 0.068 0.000 2.349 394 D HA 0.120 4.761 4.640 0.001 0.000 0.224 394 D C 0.556 176.977 176.300 0.202 0.000 1.029 394 D CA 0.261 54.338 54.000 0.129 0.000 0.879 394 D CB -0.013 40.850 40.800 0.106 0.000 0.906 394 D HN 0.462 nan 8.370 nan 0.000 0.528 395 S N 0.596 116.367 115.700 0.119 0.000 2.525 395 S HA 0.037 4.508 4.470 0.001 0.000 0.285 395 S C 1.576 176.197 174.600 0.035 0.000 1.283 395 S CA -0.464 57.792 58.200 0.093 0.000 1.072 395 S CB 0.413 63.616 63.200 0.005 0.000 0.867 395 S HN 0.119 nan 8.310 nan 0.000 0.492 396 L N 5.418 126.620 121.223 -0.035 0.000 2.156 396 L HA -0.067 4.274 4.340 0.001 0.000 0.208 396 L C 2.190 178.962 176.870 -0.164 0.000 1.095 396 L CA 0.997 55.772 54.840 -0.109 0.000 0.770 396 L CB -0.466 41.464 42.059 -0.216 0.000 0.914 396 L HN 0.735 nan 8.230 nan 0.000 0.439 397 I N -0.254 120.032 120.570 -0.472 0.000 2.179 397 I HA -0.270 3.901 4.170 0.001 0.000 0.242 397 I C 2.522 178.528 176.117 -0.185 0.000 1.088 397 I CA 1.586 62.455 61.300 -0.718 0.000 1.357 397 I CB -0.498 36.978 38.000 -0.874 0.000 1.051 397 I HN 0.248 nan 8.210 nan 0.000 0.409 398 T N -0.019 114.473 114.554 -0.104 0.000 2.746 398 T HA -0.165 4.186 4.350 0.001 0.000 0.267 398 T C 1.894 176.617 174.700 0.038 0.000 1.039 398 T CA 1.994 64.090 62.100 -0.006 0.000 1.142 398 T CB -0.389 68.476 68.868 -0.004 0.000 0.866 398 T HN 0.361 nan 8.240 nan 0.000 0.444 399 T N 1.849 116.426 114.554 0.039 0.000 2.684 399 T HA -0.092 4.258 4.350 0.001 0.000 0.267 399 T C 2.171 176.931 174.700 0.100 0.000 1.036 399 T CA 1.077 63.216 62.100 0.065 0.000 1.148 399 T CB -0.540 68.367 68.868 0.064 0.000 0.863 399 T HN 0.152 nan 8.240 nan 0.000 0.436 400 V N 1.006 121.019 119.914 0.164 0.000 2.307 400 V HA -0.125 3.996 4.120 0.001 0.000 0.245 400 V C 2.667 178.883 176.094 0.204 0.000 1.045 400 V CA 1.209 63.645 62.300 0.227 0.000 1.024 400 V CB -0.659 31.445 31.823 0.469 0.000 0.651 400 V HN 0.298 nan 8.190 nan 0.000 0.449 401 V N 0.773 120.832 119.914 0.242 0.000 2.332 401 V HA -0.268 3.852 4.120 0.001 0.000 0.248 401 V C 2.372 178.534 176.094 0.114 0.000 1.055 401 V CA 2.228 64.678 62.300 0.248 0.000 1.038 401 V CB -0.874 31.119 31.823 0.283 0.000 0.651 401 V HN 0.567 nan 8.190 nan 0.000 0.450 402 N N 0.637 119.382 118.700 0.076 0.000 2.084 402 N HA -0.125 4.616 4.740 0.001 0.000 0.190 402 N C 1.881 177.414 175.510 0.038 0.000 1.030 402 N CA 1.771 54.843 53.050 0.038 0.000 0.849 402 N CB -0.636 37.870 38.487 0.032 0.000 1.012 402 N HN 0.486 nan 8.380 nan 0.000 0.423 403 A N 0.894 123.743 122.820 0.049 0.000 2.019 403 A HA -0.031 4.290 4.320 0.001 0.000 0.219 403 A C 2.239 179.833 177.584 0.016 0.000 1.164 403 A CA 0.838 52.896 52.037 0.035 0.000 0.644 403 A CB -0.608 18.417 19.000 0.042 0.000 0.805 403 A HN 0.246 nan 8.150 nan 0.000 0.449 404 L N -1.892 119.337 121.223 0.010 0.000 2.395 404 L HA 0.112 4.452 4.340 0.001 0.000 0.218 404 L C 1.703 178.600 176.870 0.045 0.000 1.130 404 L CA 0.773 55.583 54.840 -0.050 0.000 0.826 404 L CB -0.092 41.908 42.059 -0.098 0.000 0.941 404 L HN 0.610 nan 8.230 nan 0.000 0.451 405 G N -1.151 107.676 108.800 0.045 0.000 2.198 405 G HA2 0.078 4.038 3.960 0.001 0.000 0.156 405 G HA3 0.078 4.038 3.960 0.001 0.000 0.156 405 G C 0.499 175.395 174.900 -0.006 0.000 1.012 405 G CA -0.328 44.798 45.100 0.043 0.000 0.692 405 G HN 0.711 nan 8.290 nan 0.000 0.492 406 G N -1.320 107.455 108.800 -0.041 0.000 2.756 406 G HA2 0.271 4.232 3.960 0.001 0.000 0.678 406 G HA3 0.271 4.232 3.960 0.001 0.000 0.678 406 G C 1.043 175.714 174.900 -0.381 0.000 1.349 406 G CA 0.877 45.891 45.100 -0.144 0.000 0.847 406 G HN 1.849 nan 8.290 nan 0.000 0.548 407 T N -2.068 112.141 114.554 -0.576 0.000 2.946 407 T HA 0.082 4.432 4.350 0.001 0.000 0.271 407 T C 2.534 176.846 174.700 -0.648 0.000 1.104 407 T CA 2.011 63.432 62.100 -1.131 0.000 1.114 407 T CB -0.404 68.064 68.868 -0.667 0.000 0.867 407 T HN 2.018 nan 8.240 nan 0.000 0.513 408 G N 1.520 110.141 108.800 -0.299 0.000 2.470 408 G HA2 -0.064 3.897 3.960 0.001 0.000 0.220 408 G HA3 -0.064 3.897 3.960 0.001 0.000 0.220 408 G C 1.501 176.374 174.900 -0.045 0.000 1.121 408 G CA 0.934 45.958 45.100 -0.127 0.000 0.766 408 G HN 0.807 nan 8.290 nan 0.000 0.553 409 V N -3.079 116.823 119.914 -0.019 0.000 3.649 409 V HA 0.421 4.542 4.120 0.001 0.000 0.275 409 V C 0.517 176.793 176.094 0.302 0.000 1.281 409 V CA -1.037 61.349 62.300 0.142 0.000 1.143 409 V CB -0.958 31.026 31.823 0.268 0.000 0.892 409 V HN -0.033 nan 8.190 nan 0.000 0.441 410 F N 2.273 122.288 119.950 0.107 0.000 2.506 410 F HA 0.348 4.876 4.527 0.001 0.000 0.351 410 F C 1.017 176.845 175.800 0.046 0.000 1.136 410 F CA -1.330 56.731 58.000 0.101 0.000 1.298 410 F CB 0.326 39.379 39.000 0.088 0.000 1.145 410 F HN 0.309 nan 8.300 nan 0.000 0.593 411 E N 2.408 122.733 120.200 0.209 0.000 2.414 411 E HA -0.026 4.325 4.350 0.001 0.000 0.263 411 E C -0.881 175.788 176.600 0.116 0.000 1.000 411 E CA -0.353 56.107 56.400 0.100 0.000 0.914 411 E CB 0.482 30.216 29.700 0.056 0.000 0.948 411 E HN 0.382 nan 8.360 nan 0.000 0.444 412 Q N 2.343 122.193 119.800 0.084 0.000 2.322 412 Q HA 0.327 4.668 4.340 0.001 0.000 0.265 412 Q C -1.138 174.894 176.000 0.053 0.000 0.985 412 Q CA -0.530 55.316 55.803 0.071 0.000 0.849 412 Q CB 1.880 30.653 28.738 0.059 0.000 1.274 412 Q HN 0.552 nan 8.270 nan 0.000 0.449 413 S N 1.353 117.079 115.700 0.044 0.000 2.584 413 S HA 0.174 4.645 4.470 0.001 0.000 0.282 413 S C -0.855 173.761 174.600 0.025 0.000 1.138 413 S CA -0.857 57.369 58.200 0.043 0.000 0.987 413 S CB 1.371 64.616 63.200 0.075 0.000 1.137 413 S HN 0.441 nan 8.310 nan 0.000 0.457 414 Q N 2.924 122.736 119.800 0.020 0.000 2.304 414 Q HA 0.251 4.591 4.340 0.001 0.000 0.301 414 Q C 0.660 176.671 176.000 0.018 0.000 1.063 414 Q CA 0.581 56.391 55.803 0.011 0.000 0.947 414 Q CB 0.439 29.180 28.738 0.005 0.000 1.201 414 Q HN 0.846 nan 8.270 nan 0.000 0.389 415 N N 1.542 120.251 118.700 0.015 0.000 2.366 415 N HA 0.179 4.920 4.740 0.001 0.000 0.277 415 N C -0.907 174.647 175.510 0.073 0.000 1.275 415 N CA -0.575 52.506 53.050 0.050 0.000 0.964 415 N CB 0.432 38.936 38.487 0.027 0.000 1.167 415 N HN 0.506 nan 8.380 nan 0.000 0.568 416 E N -0.983 119.315 120.200 0.163 0.000 2.151 416 E HA 0.332 4.683 4.350 0.001 0.000 0.275 416 E C -0.482 176.259 176.600 0.235 0.000 0.936 416 E CA -0.356 56.146 56.400 0.169 0.000 0.777 416 E CB 0.693 30.570 29.700 0.295 0.000 1.108 416 E HN 0.651 nan 8.360 nan 0.000 0.401 417 L N 2.519 123.829 121.223 0.146 0.000 2.638 417 L HA 0.344 4.684 4.340 0.001 0.000 0.232 417 L C 0.110 177.188 176.870 0.346 0.000 1.099 417 L CA -0.082 54.915 54.840 0.261 0.000 0.883 417 L CB 0.461 42.582 42.059 0.102 0.000 1.136 417 L HN 0.518 nan 8.230 nan 0.000 0.492 418 D N -0.374 120.053 120.400 0.045 0.000 2.274 418 D HA 0.207 4.847 4.640 0.001 0.000 0.239 418 D C -1.184 174.921 176.300 -0.324 0.000 1.104 418 D CA -0.123 53.868 54.000 -0.016 0.000 0.840 418 D CB 0.599 41.382 40.800 -0.030 0.000 1.100 418 D HN -0.076 nan 8.370 nan 0.000 0.477 419 Y N 4.840 125.216 120.300 0.127 0.000 2.662 419 Y HA 0.255 4.805 4.550 0.001 0.000 0.358 419 Y C -1.554 174.392 175.900 0.077 0.000 1.041 419 Y CA -1.626 56.549 58.100 0.126 0.000 1.184 419 Y CB 1.598 40.092 38.460 0.057 0.000 1.114 419 Y HN 0.412 nan 8.280 nan 0.000 0.650 420 P HA -0.156 nan 4.420 nan 0.000 0.221 420 P C 0.836 178.184 177.300 0.080 0.000 1.145 420 P CA 1.451 64.594 63.100 0.072 0.000 0.795 420 P CB 0.419 32.135 31.700 0.028 0.000 0.775 421 V N -3.797 116.194 119.914 0.127 0.000 3.121 421 V HA 0.305 4.426 4.120 0.001 0.000 0.344 421 V C 0.793 176.927 176.094 0.067 0.000 1.390 421 V CA -0.619 61.738 62.300 0.096 0.000 1.177 421 V CB -0.683 31.215 31.823 0.124 0.000 1.163 421 V HN -0.017 nan 8.190 nan 0.000 0.484 422 S N 1.659 117.403 115.700 0.073 0.000 2.562 422 S HA 0.112 4.583 4.470 0.001 0.000 0.281 422 S C 1.329 175.872 174.600 -0.097 0.000 1.333 422 S CA 0.467 58.671 58.200 0.006 0.000 1.052 422 S CB 1.205 64.426 63.200 0.034 0.000 0.884 422 S HN 0.834 nan 8.310 nan 0.000 0.506 423 Q N 2.986 122.633 119.800 -0.255 0.000 2.435 423 Q HA 0.012 4.353 4.340 0.001 0.000 0.207 423 Q C -0.753 174.956 176.000 -0.485 0.000 0.956 423 Q CA 0.878 56.450 55.803 -0.386 0.000 0.917 423 Q CB -0.215 28.209 28.738 -0.523 0.000 0.997 423 Q HN 0.732 nan 8.270 nan 0.000 0.497 424 Y N 2.049 122.295 120.300 -0.091 0.000 2.367 424 Y HA 0.171 4.722 4.550 0.001 0.000 0.342 424 Y C 0.702 176.530 175.900 -0.119 0.000 0.979 424 Y CA -1.123 56.905 58.100 -0.120 0.000 1.161 424 Y CB 1.000 39.346 38.460 -0.190 0.000 1.155 424 Y HN 0.039 nan 8.280 nan 0.000 0.503 425 D N 1.896 122.316 120.400 0.034 0.000 2.104 425 D HA -0.218 4.423 4.640 0.001 0.000 0.194 425 D C 1.549 177.832 176.300 -0.029 0.000 0.994 425 D CA 1.828 55.828 54.000 0.001 0.000 0.830 425 D CB 0.079 40.888 40.800 0.016 0.000 0.959 425 D HN 0.672 nan 8.370 nan 0.000 0.452 426 N N 1.686 120.353 118.700 -0.055 0.000 2.120 426 N HA -0.167 4.573 4.740 0.001 0.000 0.188 426 N C 2.111 177.499 175.510 -0.203 0.000 1.024 426 N CA 0.742 53.718 53.050 -0.122 0.000 0.852 426 N CB -1.038 37.338 38.487 -0.184 0.000 1.003 426 N HN 0.279 nan 8.380 nan 0.000 0.424 427 L N 0.200 121.267 121.223 -0.260 0.000 2.072 427 L HA 0.065 4.406 4.340 0.001 0.000 0.205 427 L C 2.912 179.616 176.870 -0.276 0.000 1.079 427 L CA 0.822 55.390 54.840 -0.454 0.000 0.752 427 L CB -0.231 41.531 42.059 -0.495 0.000 0.906 427 L HN 0.089 nan 8.230 nan 0.000 0.436 428 R N 0.134 120.570 120.500 -0.106 0.000 2.117 428 R HA -0.193 4.147 4.340 0.001 0.000 0.243 428 R C 1.186 177.481 176.300 -0.009 0.000 1.143 428 R CA 2.099 58.192 56.100 -0.012 0.000 0.968 428 R CB -0.314 29.987 30.300 0.001 0.000 0.863 428 R HN 0.537 nan 8.270 nan 0.000 0.444 429 N N -1.006 117.670 118.700 -0.039 0.000 2.313 429 N HA 0.099 4.840 4.740 0.001 0.000 0.207 429 N C 0.206 175.714 175.510 -0.005 0.000 1.141 429 N CA 0.350 53.391 53.050 -0.014 0.000 0.830 429 N CB 1.036 39.514 38.487 -0.013 0.000 1.008 429 N HN 0.405 nan 8.380 nan 0.000 0.481 430 G N 1.212 110.000 108.800 -0.020 0.000 2.143 430 G HA2 -0.339 3.622 3.960 0.001 0.000 0.248 430 G HA3 -0.339 3.622 3.960 0.001 0.000 0.248 430 G C 0.360 175.318 174.900 0.097 0.000 0.991 430 G CA 0.129 45.283 45.100 0.090 0.000 0.689 430 G HN 0.319 nan 8.290 nan 0.000 0.522 431 M N -0.636 118.915 119.600 -0.082 0.000 2.573 431 M HA -0.138 4.343 4.480 0.001 0.000 0.184 431 M C 0.695 177.005 176.300 0.016 0.000 0.953 431 M CA 0.477 55.744 55.300 -0.055 0.000 0.592 431 M CB -1.147 31.460 32.600 0.012 0.000 1.151 431 M HN 0.582 nan 8.290 nan 0.000 0.850 432 Q N 0.000 119.800 119.800 0.000 0.000 2.315 432 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 432 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 432 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481