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 2vp1_1_B DATA FIRST_RESID 34 DATA SEQUENCE RTINLYSSRH YNTDDALYDA FGEVNLIEAS AEELIERIQS EGANSPGDIL DATA SEQUENCE FTVDAGMLWR AEQAGLFQPV RSGKLNERIP ENLRHPDGLW YGFTQRARVL DATA SEQUENCE YYSRDRVNPA DLSTYEALAD PQWRGKILVR PSSNVYNLSL TASRIAIHGE DATA SEQUENCE PETRRWLQGL VGNFARQPEG NDTAQIRAIA AGIGDVAIAN SYYYIRLQKS DATA SEQUENCE TDPADQEVVE KVSLFFPNTG SGERGTHVNV SGAGVLKNAP NRDAAIAFLE DATA SEQUENCE YLASDDAQRY FAEGNNEYPV IPGVPIDPVL AAHGQLKGDP LNVSNLGRYQ DATA SEQUENCE PDSARLMNEV GWQ 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.289 176.300 -0.019 0.000 0.893 34 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 34 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 35 T N 0.365 114.946 114.554 0.046 0.000 2.856 35 T HA 0.758 5.107 4.350 -0.001 0.000 0.283 35 T C -0.138 174.608 174.700 0.077 0.000 1.008 35 T CA -0.651 61.489 62.100 0.066 0.000 0.997 35 T CB 1.199 70.082 68.868 0.024 0.000 0.992 35 T HN 0.559 nan 8.240 nan 0.000 0.454 36 I N 0.205 120.797 120.570 0.036 0.000 2.865 36 I HA 0.594 4.763 4.170 -0.001 0.000 0.302 36 I C -1.001 175.071 176.117 -0.076 0.000 1.140 36 I CA -1.298 59.975 61.300 -0.044 0.000 1.021 36 I CB 2.385 40.280 38.000 -0.175 0.000 1.233 36 I HN 0.456 nan 8.210 nan 0.000 0.427 37 N N 4.600 123.275 118.700 -0.042 0.000 2.500 37 N HA 0.335 5.074 4.740 -0.001 0.000 0.236 37 N C -1.138 174.402 175.510 0.050 0.000 1.022 37 N CA -0.323 52.738 53.050 0.018 0.000 0.935 37 N CB 1.871 40.421 38.487 0.105 0.000 1.147 37 N HN 0.578 nan 8.380 nan 0.000 0.512 38 L N 3.371 124.564 121.223 -0.049 0.000 2.260 38 L HA 0.307 4.646 4.340 -0.001 0.000 0.289 38 L C -0.947 176.003 176.870 0.134 0.000 1.057 38 L CA -0.528 54.274 54.840 -0.064 0.000 0.811 38 L CB -0.090 41.748 42.059 -0.369 0.000 1.184 38 L HN 0.376 nan 8.230 nan 0.000 0.429 39 Y N 4.174 124.457 120.300 -0.029 0.000 2.535 39 Y HA 0.366 4.915 4.550 -0.001 0.000 0.349 39 Y C 0.692 176.644 175.900 0.087 0.000 0.992 39 Y CA -0.259 57.853 58.100 0.020 0.000 1.248 39 Y CB 1.161 39.638 38.460 0.029 0.000 1.124 39 Y HN 0.685 nan 8.280 nan 0.000 0.520 40 S N 1.427 117.215 115.700 0.147 0.000 2.513 40 S HA 0.294 4.763 4.470 -0.001 0.000 0.299 40 S C 0.496 175.153 174.600 0.095 0.000 1.087 40 S CA -0.523 57.769 58.200 0.153 0.000 1.012 40 S CB 1.096 64.370 63.200 0.122 0.000 1.044 40 S HN 0.670 nan 8.310 nan 0.000 0.485 41 S N 3.760 119.517 115.700 0.095 0.000 2.578 41 S HA 0.343 4.812 4.470 -0.001 0.000 0.231 41 S C 0.455 175.107 174.600 0.086 0.000 0.994 41 S CA -0.558 57.692 58.200 0.083 0.000 0.956 41 S CB -0.045 63.211 63.200 0.093 0.000 0.870 41 S HN 0.705 nan 8.310 nan 0.000 0.494 42 R N 2.156 122.648 120.500 -0.013 0.000 2.734 42 R HA 0.151 4.490 4.340 -0.001 0.000 0.266 42 R C 0.221 176.400 176.300 -0.202 0.000 1.044 42 R CA 0.406 56.420 56.100 -0.143 0.000 1.128 42 R CB 0.046 30.281 30.300 -0.109 0.000 1.010 42 R HN 0.611 nan 8.270 nan 0.000 0.461 43 H N 1.016 119.697 119.070 -0.649 0.000 2.716 43 H HA 0.207 4.762 4.556 -0.001 0.000 0.230 43 H C -1.361 173.522 175.328 -0.742 0.000 1.401 43 H CA -0.508 55.194 56.048 -0.577 0.000 1.168 43 H CB -0.252 29.274 29.762 -0.393 0.000 1.935 43 H HN 0.492 nan 8.280 nan 0.000 0.538 44 Y N 0.364 120.717 120.300 0.089 0.000 2.315 44 Y HA 0.267 4.816 4.550 -0.002 0.000 0.324 44 Y C 0.815 176.763 175.900 0.081 0.000 1.062 44 Y CA -1.124 57.034 58.100 0.096 0.000 1.159 44 Y CB 0.841 39.330 38.460 0.048 0.000 1.145 44 Y HN 0.027 nan 8.280 nan 0.000 0.442 45 N N 0.709 119.529 118.700 0.199 0.000 2.258 45 N HA -0.169 4.570 4.740 -0.001 0.000 0.187 45 N C 1.733 177.306 175.510 0.105 0.000 1.012 45 N CA 2.069 55.198 53.050 0.131 0.000 0.870 45 N CB -0.155 38.398 38.487 0.111 0.000 0.977 45 N HN 0.865 nan 8.380 nan 0.000 0.434 46 T N -1.034 113.612 114.554 0.153 0.000 2.833 46 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 46 T C 1.302 175.997 174.700 -0.007 0.000 1.054 46 T CA 1.123 63.304 62.100 0.136 0.000 1.135 46 T CB -0.258 68.764 68.868 0.257 0.000 0.869 46 T HN -0.012 nan 8.240 nan 0.000 0.466 47 D N 1.733 122.133 120.400 -0.001 0.000 2.190 47 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 47 D C 1.843 177.761 176.300 -0.637 0.000 0.992 47 D CA 1.022 54.794 54.000 -0.381 0.000 0.854 47 D CB -0.493 40.120 40.800 -0.310 0.000 0.936 47 D HN 0.392 nan 8.370 nan 0.000 0.462 48 D N 0.052 120.303 120.400 -0.249 0.000 2.123 48 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 48 D C 2.017 178.253 176.300 -0.106 0.000 0.992 48 D CA 1.299 55.253 54.000 -0.077 0.000 0.833 48 D CB -0.307 40.516 40.800 0.038 0.000 0.954 48 D HN 0.185 nan 8.370 nan 0.000 0.455 49 A N 0.732 123.446 122.820 -0.177 0.000 1.908 49 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 49 A C 2.200 179.650 177.584 -0.224 0.000 1.181 49 A CA 1.279 53.214 52.037 -0.170 0.000 0.627 49 A CB -0.800 18.091 19.000 -0.183 0.000 0.818 49 A HN 0.277 nan 8.150 nan 0.000 0.445 50 L N -1.276 119.664 121.223 -0.471 0.000 1.970 50 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 50 L C 2.390 179.284 176.870 0.040 0.000 1.071 50 L CA 2.178 56.770 54.840 -0.413 0.000 0.751 50 L CB -0.853 40.696 42.059 -0.850 0.000 0.889 50 L HN 0.454 nan 8.230 nan 0.000 0.432 51 Y N 0.237 120.602 120.300 0.109 0.000 2.097 51 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 51 Y C 2.526 178.528 175.900 0.169 0.000 1.152 51 Y CA 1.543 59.780 58.100 0.229 0.000 1.136 51 Y CB -1.416 37.158 38.460 0.189 0.000 0.975 51 Y HN 0.341 nan 8.280 nan 0.000 0.498 52 D N -0.548 119.992 120.400 0.233 0.000 2.221 52 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 52 D C 2.110 178.449 176.300 0.065 0.000 0.982 52 D CA 1.131 55.206 54.000 0.125 0.000 0.857 52 D CB -0.130 40.712 40.800 0.070 0.000 0.934 52 D HN 0.340 nan 8.370 nan 0.000 0.475 53 A N -0.351 122.500 122.820 0.052 0.000 1.968 53 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 53 A C 1.850 179.366 177.584 -0.114 0.000 1.169 53 A CA 0.581 52.614 52.037 -0.007 0.000 0.638 53 A CB -0.685 18.340 19.000 0.042 0.000 0.812 53 A HN 0.346 nan 8.150 nan 0.000 0.446 54 F N -0.075 119.680 119.950 -0.325 0.000 2.163 54 F HA 0.324 4.850 4.527 -0.001 0.000 0.297 54 F C 1.232 176.920 175.800 -0.186 0.000 1.094 54 F CA 1.469 59.182 58.000 -0.479 0.000 1.290 54 F CB -0.040 38.718 39.000 -0.404 0.000 1.017 54 F HN 0.463 nan 8.300 nan 0.000 0.483 55 G N -0.400 108.369 108.800 -0.051 0.000 2.332 55 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.265 55 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.265 55 G C -1.230 173.709 174.900 0.064 0.000 1.329 55 G CA -0.669 44.373 45.100 -0.097 0.000 0.949 55 G HN 0.017 nan 8.290 nan 0.000 0.476 56 E N 0.493 120.713 120.200 0.035 0.000 1.858 56 E HA 0.383 4.732 4.350 -0.001 0.000 0.267 56 E C -0.231 176.409 176.600 0.066 0.000 1.215 56 E CA -0.111 56.316 56.400 0.045 0.000 0.952 56 E CB 0.366 30.074 29.700 0.014 0.000 1.058 56 E HN 0.304 nan 8.360 nan 0.000 0.407 57 V N 5.572 125.530 119.914 0.073 0.000 2.348 57 V HA 0.108 4.227 4.120 -0.001 0.000 0.270 57 V C 0.076 176.139 176.094 -0.052 0.000 1.037 57 V CA -0.961 61.334 62.300 -0.009 0.000 0.872 57 V CB 0.921 32.728 31.823 -0.026 0.000 1.002 57 V HN 0.495 nan 8.190 nan 0.000 0.464 58 N N 5.376 124.033 118.700 -0.071 0.000 2.401 58 N HA 0.256 4.995 4.740 -0.001 0.000 0.255 58 N C -0.757 174.694 175.510 -0.099 0.000 1.110 58 N CA -0.540 52.475 53.050 -0.059 0.000 0.949 58 N CB 1.739 40.207 38.487 -0.032 0.000 1.110 58 N HN 0.324 nan 8.380 nan 0.000 0.490 59 L N 3.446 124.615 121.223 -0.090 0.000 2.260 59 L HA 0.372 4.711 4.340 -0.001 0.000 0.289 59 L C -0.142 176.656 176.870 -0.119 0.000 1.057 59 L CA -0.525 54.250 54.840 -0.109 0.000 0.811 59 L CB 0.369 42.398 42.059 -0.048 0.000 1.184 59 L HN 0.380 nan 8.230 nan 0.000 0.429 60 I N 4.119 124.577 120.570 -0.187 0.000 2.330 60 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 60 I C 0.061 176.045 176.117 -0.223 0.000 1.025 60 I CA -0.044 61.076 61.300 -0.299 0.000 1.197 60 I CB 0.830 38.415 38.000 -0.692 0.000 1.358 60 I HN 0.504 nan 8.210 nan 0.000 0.467 61 E N 5.632 125.754 120.200 -0.129 0.000 2.155 61 E HA 0.834 5.184 4.350 -0.001 0.000 0.264 61 E C -0.680 175.887 176.600 -0.054 0.000 0.886 61 E CA -0.597 55.768 56.400 -0.058 0.000 0.752 61 E CB 2.013 31.709 29.700 -0.007 0.000 1.133 61 E HN 0.673 nan 8.360 nan 0.000 0.414 62 A N 1.937 124.735 122.820 -0.036 0.000 2.515 62 A HA 0.636 4.955 4.320 -0.001 0.000 0.299 62 A C -0.581 177.000 177.584 -0.004 0.000 1.179 62 A CA -0.805 51.214 52.037 -0.029 0.000 0.656 62 A CB 0.840 19.812 19.000 -0.047 0.000 1.306 62 A HN 0.565 nan 8.150 nan 0.000 0.459 63 S N -0.137 115.557 115.700 -0.011 0.000 2.584 63 S HA 0.458 4.927 4.470 -0.001 0.000 0.270 63 S C 1.302 175.914 174.600 0.021 0.000 1.346 63 S CA 0.180 58.377 58.200 -0.006 0.000 1.018 63 S CB 1.092 64.276 63.200 -0.026 0.000 0.899 63 S HN 2.096 nan 8.310 nan 0.000 0.542 64 A N 1.046 123.885 122.820 0.032 0.000 1.908 64 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 64 A C 2.144 179.751 177.584 0.038 0.000 1.181 64 A CA 1.767 53.836 52.037 0.054 0.000 0.627 64 A CB -1.227 17.810 19.000 0.062 0.000 0.818 64 A HN 1.036 nan 8.150 nan 0.000 0.445 65 E N -0.242 119.969 120.200 0.019 0.000 2.070 65 E HA -0.317 4.032 4.350 -0.001 0.000 0.197 65 E C 1.986 178.593 176.600 0.013 0.000 1.004 65 E CA 1.804 58.211 56.400 0.012 0.000 0.805 65 E CB -0.170 29.530 29.700 0.001 0.000 0.744 65 E HN 0.653 nan 8.360 nan 0.000 0.451 66 E N 0.744 120.950 120.200 0.011 0.000 2.031 66 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 66 E C 2.202 178.823 176.600 0.035 0.000 0.994 66 E CA 1.516 57.922 56.400 0.011 0.000 0.800 66 E CB -0.483 29.215 29.700 -0.004 0.000 0.752 66 E HN 0.400 nan 8.360 nan 0.000 0.447 67 L N 0.129 121.388 121.223 0.060 0.000 2.042 67 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 67 L C 2.662 179.608 176.870 0.126 0.000 1.076 67 L CA 1.329 56.256 54.840 0.144 0.000 0.749 67 L CB -0.536 41.647 42.059 0.206 0.000 0.893 67 L HN 0.225 nan 8.230 nan 0.000 0.432 68 I N -0.200 120.400 120.570 0.051 0.000 2.142 68 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 68 I C 2.508 178.620 176.117 -0.009 0.000 1.078 68 I CA 1.448 62.743 61.300 -0.009 0.000 1.343 68 I CB -0.345 37.635 38.000 -0.032 0.000 1.046 68 I HN 0.243 nan 8.210 nan 0.000 0.405 69 E N 0.320 120.522 120.200 0.004 0.000 2.130 69 E HA -0.302 4.047 4.350 -0.001 0.000 0.196 69 E C 2.259 178.867 176.600 0.012 0.000 0.998 69 E CA 1.318 57.718 56.400 0.001 0.000 0.806 69 E CB -0.163 29.540 29.700 0.004 0.000 0.738 69 E HN 0.343 nan 8.360 nan 0.000 0.459 70 R N 0.897 121.421 120.500 0.040 0.000 2.070 70 R HA -0.146 4.194 4.340 -0.001 0.000 0.233 70 R C 2.294 178.634 176.300 0.067 0.000 1.137 70 R CA 1.434 57.575 56.100 0.069 0.000 0.945 70 R CB -0.279 30.091 30.300 0.116 0.000 0.845 70 R HN 0.115 nan 8.270 nan 0.000 0.430 71 I N 0.966 121.570 120.570 0.058 0.000 2.264 71 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 71 I C 2.575 178.662 176.117 -0.050 0.000 1.111 71 I CA 1.520 62.798 61.300 -0.037 0.000 1.382 71 I CB -0.339 37.579 38.000 -0.137 0.000 1.060 71 I HN 0.390 nan 8.210 nan 0.000 0.418 72 Q N 0.284 120.058 119.800 -0.043 0.000 2.084 72 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 72 Q C 2.415 178.398 176.000 -0.028 0.000 0.978 72 Q CA 2.184 57.960 55.803 -0.045 0.000 0.844 72 Q CB -0.089 28.623 28.738 -0.043 0.000 0.898 72 Q HN 0.632 nan 8.270 nan 0.000 0.426 73 S N -0.141 115.552 115.700 -0.013 0.000 2.458 73 S HA -0.019 4.451 4.470 -0.001 0.000 0.223 73 S C 1.515 176.113 174.600 -0.003 0.000 1.019 73 S CA 0.273 58.469 58.200 -0.007 0.000 0.937 73 S CB -0.013 63.186 63.200 -0.001 0.000 0.788 73 S HN 0.265 nan 8.310 nan 0.000 0.511 74 E N 1.702 121.904 120.200 0.003 0.000 2.265 74 E HA 0.152 4.501 4.350 -0.001 0.000 0.196 74 E C 1.460 178.054 176.600 -0.010 0.000 0.996 74 E CA 0.298 56.701 56.400 0.006 0.000 0.832 74 E CB -0.533 29.181 29.700 0.025 0.000 0.756 74 E HN 0.668 nan 8.360 nan 0.000 0.491 75 G N 0.584 109.370 108.800 -0.023 0.000 2.564 75 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.273 75 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.273 75 G C 0.894 175.773 174.900 -0.034 0.000 1.242 75 G CA 0.331 45.414 45.100 -0.029 0.000 0.951 75 G HN 0.411 nan 8.290 nan 0.000 0.564 76 A N -0.546 122.257 122.820 -0.028 0.000 2.125 76 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 76 A C 1.989 179.559 177.584 -0.023 0.000 1.156 76 A CA 2.227 54.248 52.037 -0.027 0.000 0.671 76 A CB -0.463 18.525 19.000 -0.020 0.000 0.794 76 A HN 0.727 nan 8.150 nan 0.000 0.459 77 N N -0.416 118.273 118.700 -0.017 0.000 2.398 77 N HA 0.060 4.799 4.740 -0.001 0.000 0.188 77 N C 0.337 175.841 175.510 -0.009 0.000 1.122 77 N CA 0.128 53.172 53.050 -0.010 0.000 0.866 77 N CB 0.137 38.622 38.487 -0.004 0.000 0.970 77 N HN 0.288 nan 8.380 nan 0.000 0.462 78 S N 1.623 117.309 115.700 -0.022 0.000 2.563 78 S HA 0.030 4.500 4.470 -0.001 0.000 0.294 78 S C -1.389 173.193 174.600 -0.031 0.000 1.279 78 S CA -1.163 57.020 58.200 -0.028 0.000 1.069 78 S CB 0.639 63.789 63.200 -0.082 0.000 0.828 78 S HN 0.195 nan 8.310 nan 0.000 0.497 79 P HA 0.159 nan 4.420 nan 0.000 0.245 79 P C 0.718 178.011 177.300 -0.011 0.000 1.206 79 P CA 0.031 63.145 63.100 0.023 0.000 0.781 79 P CB -0.446 31.299 31.700 0.076 0.000 0.994 80 G N 0.822 109.519 108.800 -0.172 0.000 2.321 80 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.237 80 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.237 80 G C 0.263 175.033 174.900 -0.217 0.000 1.282 80 G CA -0.075 44.754 45.100 -0.451 0.000 0.886 80 G HN 0.033 nan 8.290 nan 0.000 0.528 81 D N 0.456 120.781 120.400 -0.126 0.000 2.525 81 D HA 0.081 4.720 4.640 -0.001 0.000 0.248 81 D C 0.736 177.021 176.300 -0.025 0.000 1.000 81 D CA 0.691 54.655 54.000 -0.061 0.000 0.923 81 D CB 0.621 41.392 40.800 -0.048 0.000 1.101 81 D HN 0.179 nan 8.370 nan 0.000 0.493 82 I N 1.854 122.410 120.570 -0.025 0.000 2.533 82 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 82 I C -0.789 175.418 176.117 0.151 0.000 1.056 82 I CA -0.846 60.499 61.300 0.076 0.000 1.057 82 I CB 2.465 40.465 38.000 -0.000 0.000 1.240 82 I HN -0.139 nan 8.210 nan 0.000 0.423 83 L N 7.197 128.592 121.223 0.287 0.000 2.272 83 L HA 0.537 4.876 4.340 -0.001 0.000 0.289 83 L C -1.421 175.728 176.870 0.466 0.000 1.032 83 L CA 0.036 55.084 54.840 0.347 0.000 0.810 83 L CB 0.854 43.080 42.059 0.277 0.000 1.205 83 L HN 0.316 nan 8.230 nan 0.000 0.422 84 F N 4.896 125.005 119.950 0.264 0.000 2.445 84 F HA 0.618 5.144 4.527 -0.001 0.000 0.348 84 F C 0.080 176.019 175.800 0.231 0.000 1.125 84 F CA -0.578 57.588 58.000 0.276 0.000 0.983 84 F CB 1.308 40.489 39.000 0.302 0.000 1.198 84 F HN 0.697 nan 8.300 nan 0.000 0.436 85 T N 1.708 116.605 114.554 0.571 0.000 2.905 85 T HA 0.609 4.958 4.350 -0.001 0.000 0.283 85 T C -0.004 174.833 174.700 0.229 0.000 1.031 85 T CA -0.173 62.095 62.100 0.280 0.000 1.002 85 T CB 1.553 70.539 68.868 0.197 0.000 1.200 85 T HN 0.633 nan 8.240 nan 0.000 0.560 86 V N -1.198 118.832 119.914 0.193 0.000 2.940 86 V HA 0.572 4.691 4.120 -0.001 0.000 0.366 86 V C -0.588 175.691 176.094 0.308 0.000 1.353 86 V CA -0.261 62.195 62.300 0.260 0.000 1.232 86 V CB -1.022 31.020 31.823 0.366 0.000 1.278 86 V HN 1.003 nan 8.190 nan 0.000 0.546 87 D N -0.033 120.482 120.400 0.191 0.000 2.871 87 D HA 0.635 5.274 4.640 -0.001 0.000 0.209 87 D C 0.780 177.102 176.300 0.036 0.000 1.292 87 D CA 0.319 54.416 54.000 0.161 0.000 0.869 87 D CB 2.111 43.010 40.800 0.166 0.000 1.663 87 D HN 0.121 nan 8.370 nan 0.000 0.557 88 A N 2.605 125.429 122.820 0.006 0.000 2.070 88 A HA 0.099 4.418 4.320 -0.001 0.000 0.220 88 A C 1.901 179.475 177.584 -0.016 0.000 1.159 88 A CA 1.884 53.856 52.037 -0.107 0.000 0.656 88 A CB -0.626 18.376 19.000 0.003 0.000 0.800 88 A HN 0.605 nan 8.150 nan 0.000 0.453 89 G N -1.113 107.726 108.800 0.065 0.000 2.396 89 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.214 89 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.214 89 G C 1.493 176.496 174.900 0.173 0.000 1.166 89 G CA 0.893 46.064 45.100 0.118 0.000 0.793 89 G HN 0.355 nan 8.290 nan 0.000 0.533 90 M N 0.256 119.919 119.600 0.105 0.000 2.254 90 M HA 0.159 4.638 4.480 -0.001 0.000 0.265 90 M C 2.578 178.925 176.300 0.078 0.000 1.066 90 M CA 0.707 56.066 55.300 0.098 0.000 1.123 90 M CB -0.808 31.836 32.600 0.073 0.000 1.388 90 M HN 0.182 nan 8.290 nan 0.000 0.425 91 L N -1.654 119.557 121.223 -0.018 0.000 2.017 91 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 91 L C 2.432 179.336 176.870 0.056 0.000 1.073 91 L CA 1.421 56.178 54.840 -0.139 0.000 0.745 91 L CB -0.731 40.807 42.059 -0.869 0.000 0.894 91 L HN 0.354 nan 8.230 nan 0.000 0.432 92 W N 1.289 122.570 121.300 -0.032 0.000 2.317 92 W HA -0.290 4.368 4.660 -0.002 0.000 0.318 92 W C 2.953 179.542 176.519 0.116 0.000 1.227 92 W CA 2.150 59.591 57.345 0.160 0.000 1.269 92 W CB -0.203 29.337 29.460 0.133 0.000 1.155 92 W HN -0.021 nan 8.180 nan 0.000 0.484 93 R N 0.271 120.945 120.500 0.290 0.000 2.091 93 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 93 R C 2.246 178.491 176.300 -0.091 0.000 1.136 93 R CA 2.106 58.250 56.100 0.073 0.000 0.959 93 R CB -0.768 29.632 30.300 0.168 0.000 0.856 93 R HN 0.225 nan 8.270 nan 0.000 0.437 94 A N 0.892 123.674 122.820 -0.062 0.000 1.898 94 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 94 A C 2.070 179.498 177.584 -0.260 0.000 1.181 94 A CA 1.558 53.461 52.037 -0.223 0.000 0.620 94 A CB -0.667 18.130 19.000 -0.339 0.000 0.819 94 A HN 0.609 nan 8.150 nan 0.000 0.442 95 E N -0.508 119.683 120.200 -0.015 0.000 2.118 95 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 95 E C 1.888 178.377 176.600 -0.184 0.000 0.992 95 E CA 1.370 57.797 56.400 0.044 0.000 0.804 95 E CB -0.164 29.660 29.700 0.207 0.000 0.741 95 E HN 0.574 nan 8.360 nan 0.000 0.458 96 Q N -0.014 119.571 119.800 -0.359 0.000 2.079 96 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 96 Q C 1.941 177.796 176.000 -0.242 0.000 0.974 96 Q CA 1.378 56.931 55.803 -0.416 0.000 0.840 96 Q CB -0.395 27.954 28.738 -0.649 0.000 0.898 96 Q HN 0.356 nan 8.270 nan 0.000 0.430 97 A N 0.008 122.704 122.820 -0.207 0.000 2.252 97 A HA 0.307 4.626 4.320 -0.001 0.000 0.207 97 A C 1.323 178.819 177.584 -0.147 0.000 1.194 97 A CA 0.817 52.761 52.037 -0.156 0.000 0.809 97 A CB -0.584 18.330 19.000 -0.143 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.482 98 G N -0.769 107.941 108.800 -0.150 0.000 2.198 98 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 98 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 98 G C 0.684 175.501 174.900 -0.138 0.000 1.025 98 G CA 0.562 45.593 45.100 -0.116 0.000 0.769 98 G HN 0.486 nan 8.290 nan 0.000 0.507 99 L N -1.819 119.261 121.223 -0.239 0.000 2.179 99 L HA 0.271 4.610 4.340 -0.001 0.000 0.208 99 L C 1.559 178.262 176.870 -0.278 0.000 1.096 99 L CA 0.499 55.141 54.840 -0.330 0.000 0.779 99 L CB -0.129 41.621 42.059 -0.516 0.000 0.922 99 L HN 0.292 nan 8.230 nan 0.000 0.443 100 F N 0.739 120.664 119.950 -0.041 0.000 2.384 100 F HA 0.212 4.738 4.527 -0.002 0.000 0.338 100 F C 0.731 176.509 175.800 -0.037 0.000 1.103 100 F CA -0.923 57.065 58.000 -0.021 0.000 1.157 100 F CB 0.982 39.987 39.000 0.008 0.000 1.167 100 F HN 0.038 nan 8.300 nan 0.000 0.529 101 Q N 4.592 124.524 119.800 0.219 0.000 2.245 101 Q HA 0.498 4.837 4.340 -0.001 0.000 0.256 101 Q C -2.871 173.181 176.000 0.087 0.000 0.942 101 Q CA -2.329 53.539 55.803 0.108 0.000 0.896 101 Q CB 1.542 30.326 28.738 0.077 0.000 1.272 101 Q HN 0.235 nan 8.270 nan 0.000 0.442 102 P HA 0.032 nan 4.420 nan 0.000 0.271 102 P C -0.857 176.483 177.300 0.066 0.000 1.218 102 P CA -0.241 62.874 63.100 0.025 0.000 0.780 102 P CB 0.947 32.652 31.700 0.008 0.000 0.901 103 V N 3.702 123.681 119.914 0.108 0.000 2.531 103 V HA 0.412 4.531 4.120 -0.001 0.000 0.301 103 V C 0.317 176.487 176.094 0.126 0.000 1.034 103 V CA -0.696 61.676 62.300 0.119 0.000 0.865 103 V CB 1.729 33.639 31.823 0.144 0.000 0.995 103 V HN 0.508 nan 8.190 nan 0.000 0.424 104 R N 3.129 123.674 120.500 0.075 0.000 2.295 104 R HA 0.726 5.065 4.340 -0.001 0.000 0.324 104 R C -0.703 175.617 176.300 0.033 0.000 0.968 104 R CA 0.148 56.284 56.100 0.060 0.000 0.837 104 R CB 1.497 31.822 30.300 0.041 0.000 1.133 104 R HN 0.734 nan 8.270 nan 0.000 0.450 105 S N 2.334 118.043 115.700 0.015 0.000 2.614 105 S HA 0.418 4.888 4.470 -0.001 0.000 0.275 105 S C 0.663 175.252 174.600 -0.018 0.000 1.161 105 S CA -0.283 57.907 58.200 -0.016 0.000 0.969 105 S CB 1.374 64.532 63.200 -0.069 0.000 1.059 105 S HN 0.805 nan 8.310 nan 0.000 0.482 106 G N 3.368 112.163 108.800 -0.008 0.000 2.408 106 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.217 106 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.217 106 G C 1.215 176.108 174.900 -0.012 0.000 1.150 106 G CA 0.968 46.065 45.100 -0.005 0.000 0.776 106 G HN 0.680 nan 8.290 nan 0.000 0.542 107 K N -0.055 120.334 120.400 -0.018 0.000 2.057 107 K HA 0.116 4.435 4.320 -0.001 0.000 0.206 107 K C 2.465 179.040 176.600 -0.041 0.000 1.050 107 K CA 0.593 56.869 56.287 -0.018 0.000 0.935 107 K CB -0.228 32.268 32.500 -0.007 0.000 0.715 107 K HN 0.322 nan 8.250 nan 0.000 0.439 108 L N 0.888 122.054 121.223 -0.095 0.000 2.027 108 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 108 L C 2.041 178.871 176.870 -0.067 0.000 1.074 108 L CA 1.042 55.776 54.840 -0.176 0.000 0.745 108 L CB -0.699 41.054 42.059 -0.511 0.000 0.898 108 L HN 0.220 nan 8.230 nan 0.000 0.433 109 N N -0.090 118.596 118.700 -0.023 0.000 2.149 109 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 109 N C 1.916 177.425 175.510 -0.000 0.000 1.019 109 N CA 1.266 54.323 53.050 0.011 0.000 0.857 109 N CB -0.262 38.233 38.487 0.013 0.000 0.997 109 N HN 0.217 nan 8.380 nan 0.000 0.426 110 E N 0.013 120.209 120.200 -0.007 0.000 2.208 110 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 110 E C 1.982 178.580 176.600 -0.003 0.000 0.988 110 E CA 0.727 57.125 56.400 -0.004 0.000 0.828 110 E CB 0.106 29.805 29.700 -0.002 0.000 0.763 110 E HN 0.463 nan 8.360 nan 0.000 0.478 111 R N -1.179 119.318 120.500 -0.006 0.000 2.164 111 R HA 0.285 4.624 4.340 -0.001 0.000 0.198 111 R C 0.258 176.558 176.300 -0.001 0.000 1.028 111 R CA -0.065 56.036 56.100 0.001 0.000 1.083 111 R CB 0.330 30.636 30.300 0.010 0.000 1.026 111 R HN 0.175 nan 8.270 nan 0.000 0.514 112 I N 2.977 123.540 120.570 -0.011 0.000 2.416 112 I HA 0.141 4.310 4.170 -0.001 0.000 0.288 112 I C -2.224 173.885 176.117 -0.014 0.000 1.051 112 I CA -2.407 58.881 61.300 -0.019 0.000 1.375 112 I CB 0.818 38.804 38.000 -0.024 0.000 1.407 112 I HN -0.140 nan 8.210 nan 0.000 0.516 113 P HA 0.025 nan 4.420 nan 0.000 0.264 113 P C 0.640 177.911 177.300 -0.049 0.000 1.193 113 P CA -0.036 63.044 63.100 -0.032 0.000 0.763 113 P CB 0.564 32.245 31.700 -0.032 0.000 0.810 114 E N 2.892 123.059 120.200 -0.055 0.000 2.147 114 E HA -0.305 4.044 4.350 -0.001 0.000 0.199 114 E C 1.299 177.833 176.600 -0.109 0.000 1.005 114 E CA 1.738 58.089 56.400 -0.082 0.000 0.810 114 E CB -0.082 29.576 29.700 -0.069 0.000 0.736 114 E HN 0.503 nan 8.360 nan 0.000 0.460 115 N N -0.180 118.471 118.700 -0.081 0.000 2.467 115 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 115 N C 1.127 176.607 175.510 -0.050 0.000 1.106 115 N CA 0.558 53.565 53.050 -0.073 0.000 0.892 115 N CB -0.063 38.394 38.487 -0.050 0.000 0.969 115 N HN 0.239 nan 8.380 nan 0.000 0.454 116 L N -0.120 121.071 121.223 -0.053 0.000 2.667 116 L HA 0.286 4.625 4.340 -0.001 0.000 0.232 116 L C 0.440 177.299 176.870 -0.019 0.000 1.138 116 L CA -0.276 54.567 54.840 0.005 0.000 0.921 116 L CB -0.050 42.006 42.059 -0.006 0.000 1.180 116 L HN 0.258 nan 8.230 nan 0.000 0.487 117 R N -1.891 118.461 120.500 -0.246 0.000 2.867 117 R HA 0.348 4.688 4.340 -0.001 0.000 0.268 117 R C -0.885 174.784 176.300 -1.051 0.000 1.014 117 R CA -0.880 54.842 56.100 -0.630 0.000 0.946 117 R CB 1.211 31.224 30.300 -0.478 0.000 1.208 117 R HN -0.090 nan 8.270 nan 0.000 0.477 118 H N 2.199 120.203 119.070 -1.777 0.000 2.848 118 H HA 0.142 4.698 4.556 -0.001 0.000 0.317 118 H C -1.534 173.343 175.328 -0.751 0.000 1.046 118 H CA -1.180 54.053 56.048 -1.358 0.000 1.470 118 H CB 1.319 30.137 29.762 -1.573 0.000 1.483 118 H HN 0.379 nan 8.280 nan 0.000 0.548 119 P HA -0.183 nan 4.420 nan 0.000 0.218 119 P C 0.175 177.353 177.300 -0.204 0.000 1.146 119 P CA 1.272 64.129 63.100 -0.404 0.000 0.820 119 P CB 0.318 31.790 31.700 -0.379 0.000 0.778 120 D N -2.066 118.342 120.400 0.013 0.000 2.340 120 D HA 0.224 4.863 4.640 -0.001 0.000 0.217 120 D C 1.462 177.751 176.300 -0.019 0.000 1.081 120 D CA 0.569 54.616 54.000 0.079 0.000 0.842 120 D CB -0.592 40.313 40.800 0.176 0.000 0.934 120 D HN 0.103 nan 8.370 nan 0.000 0.511 121 G N 0.921 109.625 108.800 -0.161 0.000 2.168 121 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.257 121 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.257 121 G C 1.139 175.857 174.900 -0.302 0.000 0.997 121 G CA 0.538 45.496 45.100 -0.236 0.000 0.708 121 G HN 0.426 nan 8.290 nan 0.000 0.520 122 L N -1.564 119.388 121.223 -0.452 0.000 2.083 122 L HA 0.143 4.482 4.340 -0.001 0.000 0.209 122 L C 1.817 178.358 176.870 -0.548 0.000 1.083 122 L CA 1.758 56.317 54.840 -0.468 0.000 0.752 122 L CB -0.271 41.373 42.059 -0.692 0.000 0.899 122 L HN 0.712 nan 8.230 nan 0.000 0.433 123 W N -3.229 117.656 121.300 -0.692 0.000 3.005 123 W HA 0.484 5.143 4.660 -0.001 0.000 0.343 123 W C -2.039 173.995 176.519 -0.808 0.000 1.243 123 W CA -1.106 55.832 57.345 -0.678 0.000 1.186 123 W CB 0.887 29.902 29.460 -0.741 0.000 1.453 123 W HN -0.357 nan 8.180 nan 0.000 0.575 124 Y N 0.550 120.954 120.300 0.173 0.000 2.470 124 Y HA 0.555 5.104 4.550 -0.001 0.000 0.341 124 Y C 0.703 176.452 175.900 -0.252 0.000 1.021 124 Y CA -0.858 57.140 58.100 -0.171 0.000 1.025 124 Y CB 2.080 40.209 38.460 -0.552 0.000 1.266 124 Y HN 0.643 nan 8.280 nan 0.000 0.448 125 G N 1.157 109.954 108.800 -0.005 0.000 2.403 125 G HA2 0.356 4.316 3.960 -0.001 0.000 0.259 125 G HA3 0.356 4.316 3.960 -0.001 0.000 0.259 125 G C -0.468 174.196 174.900 -0.394 0.000 1.244 125 G CA -0.057 45.000 45.100 -0.072 0.000 0.849 125 G HN 0.627 nan 8.290 nan 0.000 0.532 126 F N 0.231 120.185 119.950 0.006 0.000 2.712 126 F HA 0.243 4.769 4.527 -0.001 0.000 0.297 126 F C 1.675 177.317 175.800 -0.264 0.000 1.114 126 F CA 0.514 58.444 58.000 -0.117 0.000 1.305 126 F CB 0.692 39.597 39.000 -0.158 0.000 1.086 126 F HN 0.570 nan 8.300 nan 0.000 0.599 127 T N -2.172 112.300 114.554 -0.136 0.000 2.901 127 T HA 0.566 4.915 4.350 -0.001 0.000 0.293 127 T C -0.951 173.716 174.700 -0.055 0.000 1.084 127 T CA -0.720 61.278 62.100 -0.170 0.000 1.008 127 T CB 2.648 71.292 68.868 -0.373 0.000 1.170 127 T HN 0.024 nan 8.240 nan 0.000 0.509 128 Q N 0.502 120.306 119.800 0.008 0.000 2.301 128 Q HA 0.673 5.012 4.340 -0.001 0.000 0.267 128 Q C -0.927 175.139 176.000 0.110 0.000 1.035 128 Q CA -1.000 54.818 55.803 0.025 0.000 0.856 128 Q CB 1.105 29.830 28.738 -0.020 0.000 1.337 128 Q HN 0.790 nan 8.270 nan 0.000 0.450 129 R N 0.950 121.493 120.500 0.073 0.000 2.651 129 R HA 0.764 5.103 4.340 -0.001 0.000 0.278 129 R C -1.774 174.574 176.300 0.080 0.000 1.010 129 R CA -0.840 55.365 56.100 0.175 0.000 0.896 129 R CB 1.286 31.709 30.300 0.205 0.000 1.211 129 R HN 0.538 nan 8.270 nan 0.000 0.456 130 A N 2.736 125.658 122.820 0.170 0.000 2.276 130 A HA 0.495 4.814 4.320 -0.001 0.000 0.316 130 A C -0.142 177.532 177.584 0.150 0.000 1.229 130 A CA -0.799 51.317 52.037 0.132 0.000 0.851 130 A CB 0.677 19.826 19.000 0.248 0.000 1.165 130 A HN 0.683 nan 8.150 nan 0.000 0.513 131 R N 1.968 122.579 120.500 0.183 0.000 2.291 131 R HA 0.390 4.729 4.340 -0.001 0.000 0.333 131 R C -0.087 176.403 176.300 0.317 0.000 1.082 131 R CA 0.171 56.431 56.100 0.266 0.000 0.948 131 R CB -0.108 30.433 30.300 0.400 0.000 1.009 131 R HN 0.735 nan 8.270 nan 0.000 0.460 132 V N 1.875 121.872 119.914 0.138 0.000 3.177 132 V HA 0.604 4.723 4.120 -0.001 0.000 0.319 132 V C -0.200 175.797 176.094 -0.161 0.000 1.125 132 V CA -1.201 61.069 62.300 -0.050 0.000 1.029 132 V CB 1.578 33.188 31.823 -0.355 0.000 1.119 132 V HN 0.491 nan 8.190 nan 0.000 0.452 133 L N 0.914 121.998 121.223 -0.230 0.000 2.343 133 L HA 0.584 4.923 4.340 -0.001 0.000 0.275 133 L C -1.109 175.483 176.870 -0.464 0.000 1.056 133 L CA -0.436 54.300 54.840 -0.175 0.000 0.804 133 L CB 1.311 43.375 42.059 0.009 0.000 1.203 133 L HN 0.678 nan 8.230 nan 0.000 0.440 134 Y N 1.053 121.376 120.300 0.039 0.000 2.462 134 Y HA 0.513 5.063 4.550 -0.001 0.000 0.346 134 Y C -0.547 175.387 175.900 0.057 0.000 0.976 134 Y CA -0.811 57.277 58.100 -0.019 0.000 1.044 134 Y CB 1.973 40.391 38.460 -0.070 0.000 1.230 134 Y HN 0.421 nan 8.280 nan 0.000 0.455 135 Y N -1.094 119.247 120.300 0.069 0.000 2.562 135 Y HA 0.638 5.187 4.550 -0.001 0.000 0.345 135 Y C -0.623 175.308 175.900 0.051 0.000 1.045 135 Y CA -1.681 56.428 58.100 0.015 0.000 1.028 135 Y CB 1.418 39.841 38.460 -0.061 0.000 1.297 135 Y HN 0.451 nan 8.280 nan 0.000 0.463 136 S N 2.990 118.768 115.700 0.130 0.000 2.443 136 S HA 0.143 4.612 4.470 -0.001 0.000 0.284 136 S C 1.284 175.950 174.600 0.110 0.000 1.206 136 S CA -0.247 57.992 58.200 0.065 0.000 1.074 136 S CB 0.112 63.371 63.200 0.099 0.000 0.963 136 S HN 0.902 nan 8.310 nan 0.000 0.501 137 R N 3.233 123.722 120.500 -0.019 0.000 2.117 137 R HA -0.147 4.192 4.340 -0.001 0.000 0.243 137 R C 1.405 177.777 176.300 0.122 0.000 1.143 137 R CA 2.134 58.274 56.100 0.066 0.000 0.968 137 R CB -0.162 30.142 30.300 0.007 0.000 0.863 137 R HN 0.716 nan 8.270 nan 0.000 0.444 138 D N -0.790 119.660 120.400 0.083 0.000 2.277 138 D HA -0.041 4.598 4.640 -0.001 0.000 0.208 138 D C 1.221 177.569 176.300 0.080 0.000 0.962 138 D CA 0.924 54.967 54.000 0.071 0.000 0.865 138 D CB 0.344 41.173 40.800 0.049 0.000 0.939 138 D HN 0.189 nan 8.370 nan 0.000 0.510 139 R N -1.122 119.442 120.500 0.107 0.000 2.469 139 R HA 0.279 4.618 4.340 -0.001 0.000 0.250 139 R C -0.439 175.941 176.300 0.134 0.000 0.909 139 R CA -0.058 56.103 56.100 0.102 0.000 1.050 139 R CB 1.988 32.346 30.300 0.096 0.000 1.256 139 R HN -0.047 nan 8.270 nan 0.000 0.550 140 V N 1.620 121.651 119.914 0.196 0.000 2.715 140 V HA 0.265 4.384 4.120 -0.001 0.000 0.310 140 V C -0.866 175.306 176.094 0.131 0.000 1.054 140 V CA -1.099 61.323 62.300 0.204 0.000 0.928 140 V CB 2.099 34.096 31.823 0.290 0.000 1.007 140 V HN 0.075 nan 8.190 nan 0.000 0.437 141 N N 4.818 123.520 118.700 0.004 0.000 2.408 141 N HA 0.458 5.197 4.740 -0.001 0.000 0.280 141 N C -1.747 173.597 175.510 -0.277 0.000 1.002 141 N CA -2.234 50.773 53.050 -0.073 0.000 0.907 141 N CB 2.264 40.727 38.487 -0.040 0.000 1.161 141 N HN 0.275 nan 8.380 nan 0.000 0.488 142 P HA -0.001 nan 4.420 nan 0.000 0.239 142 P C 0.479 177.554 177.300 -0.376 0.000 1.184 142 P CA 0.422 63.126 63.100 -0.660 0.000 0.760 142 P CB 0.167 31.596 31.700 -0.453 0.000 0.884 143 A N 0.449 123.154 122.820 -0.192 0.000 2.014 143 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 143 A C 1.814 179.338 177.584 -0.099 0.000 1.163 143 A CA 1.164 53.141 52.037 -0.099 0.000 0.652 143 A CB -0.704 18.264 19.000 -0.053 0.000 0.808 143 A HN 0.082 nan 8.150 nan 0.000 0.449 144 D N -0.385 119.947 120.400 -0.113 0.000 2.340 144 D HA 0.141 4.781 4.640 -0.001 0.000 0.220 144 D C 0.214 176.529 176.300 0.025 0.000 1.039 144 D CA 0.245 54.240 54.000 -0.008 0.000 0.866 144 D CB 0.190 41.017 40.800 0.045 0.000 0.913 144 D HN 0.366 nan 8.370 nan 0.000 0.523 145 L N 0.709 121.764 121.223 -0.280 0.000 2.334 145 L HA 0.203 4.542 4.340 -0.001 0.000 0.277 145 L C 1.252 177.962 176.870 -0.268 0.000 1.075 145 L CA -0.208 54.334 54.840 -0.496 0.000 0.804 145 L CB 1.749 42.990 42.059 -1.363 0.000 1.174 145 L HN -0.075 nan 8.230 nan 0.000 0.438 146 S N -0.313 115.356 115.700 -0.052 0.000 4.471 146 S HA 0.167 4.636 4.470 -0.001 0.000 0.191 146 S C 0.355 175.009 174.600 0.091 0.000 1.128 146 S CA 0.343 58.616 58.200 0.122 0.000 1.153 146 S CB 0.697 63.939 63.200 0.070 0.000 1.583 146 S HN 0.637 nan 8.310 nan 0.000 0.590 147 T N -0.980 113.566 114.554 -0.013 0.000 2.916 147 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 147 T C 0.278 174.896 174.700 -0.137 0.000 1.064 147 T CA -0.612 61.414 62.100 -0.124 0.000 1.011 147 T CB 0.827 69.668 68.868 -0.047 0.000 1.152 147 T HN 0.152 nan 8.240 nan 0.000 0.510 148 Y N 0.450 120.755 120.300 0.008 0.000 2.193 148 Y HA -0.074 4.474 4.550 -0.002 0.000 0.285 148 Y C 2.502 178.435 175.900 0.056 0.000 1.166 148 Y CA 1.647 59.766 58.100 0.032 0.000 1.181 148 Y CB -0.864 37.542 38.460 -0.091 0.000 0.976 148 Y HN 0.672 nan 8.280 nan 0.000 0.520 149 E N 0.017 120.195 120.200 -0.036 0.000 2.106 149 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 149 E C 2.353 179.059 176.600 0.177 0.000 0.984 149 E CA 1.104 57.417 56.400 -0.146 0.000 0.806 149 E CB -0.479 29.070 29.700 -0.252 0.000 0.750 149 E HN 0.418 nan 8.360 nan 0.000 0.458 150 A N 0.535 123.434 122.820 0.132 0.000 2.067 150 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 150 A C 1.877 179.624 177.584 0.272 0.000 1.158 150 A CA 0.696 52.843 52.037 0.183 0.000 0.661 150 A CB -0.556 18.534 19.000 0.150 0.000 0.801 150 A HN 0.211 nan 8.150 nan 0.000 0.452 151 L N -0.867 120.454 121.223 0.164 0.000 2.633 151 L HA -0.093 4.247 4.340 -0.001 0.000 0.235 151 L C 2.557 179.538 176.870 0.185 0.000 1.163 151 L CA 0.469 55.295 54.840 -0.024 0.000 0.859 151 L CB -0.365 41.617 42.059 -0.129 0.000 0.973 151 L HN 0.435 nan 8.230 nan 0.000 0.451 152 A N -1.296 121.690 122.820 0.277 0.000 2.123 152 A HA -0.033 4.286 4.320 -0.001 0.000 0.214 152 A C 0.550 178.240 177.584 0.175 0.000 1.152 152 A CA 0.170 52.311 52.037 0.174 0.000 0.728 152 A CB -0.216 18.924 19.000 0.232 0.000 0.814 152 A HN 0.216 nan 8.150 nan 0.000 0.464 153 D N 0.987 121.548 120.400 0.268 0.000 2.458 153 D HA 0.155 4.794 4.640 -0.001 0.000 0.243 153 D C -1.339 175.020 176.300 0.098 0.000 1.146 153 D CA -1.616 52.480 54.000 0.160 0.000 0.877 153 D CB 0.542 41.417 40.800 0.126 0.000 1.176 153 D HN 0.081 nan 8.370 nan 0.000 0.461 154 P HA -0.267 nan 4.420 nan 0.000 0.218 154 P C 1.143 178.402 177.300 -0.070 0.000 1.152 154 P CA 1.564 64.651 63.100 -0.022 0.000 0.857 154 P CB 0.054 31.730 31.700 -0.040 0.000 0.787 155 Q N -1.602 118.085 119.800 -0.188 0.000 2.368 155 Q HA -0.158 4.181 4.340 -0.001 0.000 0.210 155 Q C 1.287 177.048 176.000 -0.397 0.000 0.982 155 Q CA 1.223 56.814 55.803 -0.353 0.000 0.884 155 Q CB -1.181 27.232 28.738 -0.541 0.000 0.933 155 Q HN 0.361 nan 8.270 nan 0.000 0.460 156 W N 1.282 122.570 121.300 -0.020 0.000 3.345 156 W HA 0.236 4.895 4.660 -0.002 0.000 0.282 156 W C 0.302 176.810 176.519 -0.017 0.000 1.302 156 W CA -1.160 56.176 57.345 -0.014 0.000 1.724 156 W CB 0.374 29.830 29.460 -0.006 0.000 1.104 156 W HN -0.041 nan 8.180 nan 0.000 0.694 157 R N 1.425 121.996 120.500 0.118 0.000 2.501 157 R HA 0.151 4.490 4.340 -0.001 0.000 0.319 157 R C 1.155 177.502 176.300 0.079 0.000 0.913 157 R CA 1.504 57.642 56.100 0.063 0.000 1.104 157 R CB -0.326 29.980 30.300 0.010 0.000 0.901 157 R HN 0.292 nan 8.270 nan 0.000 0.407 158 G N 3.453 112.302 108.800 0.081 0.000 2.176 158 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.252 158 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.252 158 G C 0.344 175.303 174.900 0.099 0.000 1.024 158 G CA 0.649 45.796 45.100 0.078 0.000 0.755 158 G HN 0.687 nan 8.290 nan 0.000 0.507 159 K N -1.196 119.290 120.400 0.142 0.000 2.502 159 K HA 0.306 4.625 4.320 -0.001 0.000 0.211 159 K C 0.671 177.337 176.600 0.111 0.000 1.259 159 K CA -0.319 56.065 56.287 0.162 0.000 0.983 159 K CB 0.799 33.479 32.500 0.301 0.000 1.054 159 K HN 0.295 nan 8.250 nan 0.000 0.572 160 I N 2.848 123.478 120.570 0.099 0.000 2.371 160 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 160 I C -0.229 175.872 176.117 -0.026 0.000 1.028 160 I CA -0.393 60.929 61.300 0.037 0.000 1.345 160 I CB 0.494 38.538 38.000 0.073 0.000 1.407 160 I HN 0.024 nan 8.210 nan 0.000 0.501 161 L N 7.248 128.430 121.223 -0.067 0.000 2.296 161 L HA 0.687 5.026 4.340 -0.001 0.000 0.286 161 L C -0.224 176.559 176.870 -0.144 0.000 1.023 161 L CA -0.563 54.192 54.840 -0.142 0.000 0.812 161 L CB 1.992 44.006 42.059 -0.075 0.000 1.223 161 L HN 0.354 nan 8.230 nan 0.000 0.421 162 V N 4.205 123.950 119.914 -0.281 0.000 2.932 162 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 162 V C -0.386 175.660 176.094 -0.080 0.000 1.147 162 V CA -0.767 61.465 62.300 -0.114 0.000 0.951 162 V CB 2.329 34.126 31.823 -0.043 0.000 1.031 162 V HN 0.885 nan 8.190 nan 0.000 0.426 163 R N 5.070 125.616 120.500 0.077 0.000 2.893 163 R HA 0.364 4.703 4.340 -0.001 0.000 0.279 163 R C -2.431 173.995 176.300 0.211 0.000 1.076 163 R CA -0.998 55.152 56.100 0.083 0.000 1.203 163 R CB -0.549 29.793 30.300 0.069 0.000 1.137 163 R HN 0.467 nan 8.270 nan 0.000 0.541 164 P HA -0.103 nan 4.420 nan 0.000 0.264 164 P C 0.323 177.611 177.300 -0.020 0.000 1.179 164 P CA 0.552 63.728 63.100 0.128 0.000 0.763 164 P CB 0.747 32.464 31.700 0.027 0.000 0.806 165 S N 1.055 116.597 115.700 -0.263 0.000 2.474 165 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 165 S C 1.702 176.059 174.600 -0.405 0.000 0.997 165 S CA 1.370 59.088 58.200 -0.804 0.000 0.949 165 S CB -1.228 61.355 63.200 -1.029 0.000 0.766 165 S HN 0.506 nan 8.310 nan 0.000 0.517 166 S N 1.825 117.398 115.700 -0.211 0.000 2.423 166 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 166 S C 0.903 175.419 174.600 -0.140 0.000 1.014 166 S CA 0.202 58.315 58.200 -0.145 0.000 0.965 166 S CB -1.092 62.054 63.200 -0.091 0.000 0.785 166 S HN 0.694 nan 8.310 nan 0.000 0.495 167 N N 1.199 119.813 118.700 -0.143 0.000 2.353 167 N HA -0.044 4.695 4.740 -0.001 0.000 0.248 167 N C 1.040 176.470 175.510 -0.133 0.000 1.240 167 N CA 0.310 53.276 53.050 -0.140 0.000 0.862 167 N CB 1.164 39.594 38.487 -0.094 0.000 1.086 167 N HN 0.119 nan 8.380 nan 0.000 0.453 168 V N 5.462 125.268 119.914 -0.180 0.000 2.427 168 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 168 V C 1.240 177.362 176.094 0.047 0.000 1.051 168 V CA 1.477 63.719 62.300 -0.098 0.000 1.048 168 V CB -0.784 30.972 31.823 -0.112 0.000 0.666 168 V HN 0.662 nan 8.190 nan 0.000 0.456 169 Y N 0.935 121.307 120.300 0.119 0.000 2.165 169 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 169 Y C 2.561 178.525 175.900 0.108 0.000 1.155 169 Y CA 1.628 59.830 58.100 0.170 0.000 1.164 169 Y CB -1.201 37.394 38.460 0.225 0.000 0.978 169 Y HN 0.373 nan 8.280 nan 0.000 0.513 170 N N -0.069 118.739 118.700 0.180 0.000 2.171 170 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 170 N C 2.067 177.526 175.510 -0.085 0.000 1.021 170 N CA 0.750 53.812 53.050 0.020 0.000 0.854 170 N CB -0.688 37.701 38.487 -0.164 0.000 0.994 170 N HN 0.302 nan 8.380 nan 0.000 0.426 171 L N 0.501 121.672 121.223 -0.087 0.000 2.013 171 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 171 L C 2.169 179.035 176.870 -0.007 0.000 1.073 171 L CA 1.137 55.936 54.840 -0.068 0.000 0.753 171 L CB -0.271 41.763 42.059 -0.043 0.000 0.890 171 L HN 0.110 nan 8.230 nan 0.000 0.432 172 S N -0.681 115.051 115.700 0.053 0.000 2.406 172 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 172 S C 1.705 176.239 174.600 -0.110 0.000 1.020 172 S CA 0.704 58.950 58.200 0.077 0.000 0.965 172 S CB -0.161 63.178 63.200 0.232 0.000 0.798 172 S HN 0.238 nan 8.310 nan 0.000 0.488 173 L N 2.047 123.128 121.223 -0.236 0.000 2.017 173 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 173 L C 2.155 178.850 176.870 -0.291 0.000 1.073 173 L CA 1.991 56.479 54.840 -0.586 0.000 0.745 173 L CB -1.423 40.443 42.059 -0.322 0.000 0.894 173 L HN 0.213 nan 8.230 nan 0.000 0.432 174 T N -0.217 114.314 114.554 -0.038 0.000 2.812 174 T HA -0.059 4.291 4.350 -0.001 0.000 0.264 174 T C 1.919 176.623 174.700 0.007 0.000 1.042 174 T CA 1.122 63.286 62.100 0.106 0.000 1.140 174 T CB -0.550 68.419 68.868 0.169 0.000 0.870 174 T HN 0.492 nan 8.240 nan 0.000 0.445 175 A N 2.101 124.915 122.820 -0.011 0.000 1.933 175 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 175 A C 2.583 180.121 177.584 -0.076 0.000 1.175 175 A CA 2.104 54.147 52.037 0.011 0.000 0.628 175 A CB -0.866 18.190 19.000 0.093 0.000 0.814 175 A HN 0.607 nan 8.150 nan 0.000 0.444 176 S N -0.742 114.901 115.700 -0.094 0.000 2.406 176 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 176 S C 1.912 176.407 174.600 -0.175 0.000 1.020 176 S CA 1.179 59.315 58.200 -0.107 0.000 0.965 176 S CB -0.299 62.855 63.200 -0.076 0.000 0.798 176 S HN 0.403 nan 8.310 nan 0.000 0.488 177 R N 1.146 121.534 120.500 -0.187 0.000 2.189 177 R HA 0.349 4.688 4.340 -0.001 0.000 0.218 177 R C 1.994 178.234 176.300 -0.100 0.000 1.074 177 R CA 0.965 56.982 56.100 -0.138 0.000 0.991 177 R CB -0.833 29.314 30.300 -0.255 0.000 0.883 177 R HN 0.571 nan 8.270 nan 0.000 0.457 178 I N -0.523 119.925 120.570 -0.203 0.000 2.277 178 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 178 I C 2.220 178.005 176.117 -0.553 0.000 1.094 178 I CA 1.115 62.211 61.300 -0.341 0.000 1.393 178 I CB -0.434 37.316 38.000 -0.417 0.000 1.078 178 I HN 0.125 nan 8.210 nan 0.000 0.417 179 A N 1.340 123.741 122.820 -0.700 0.000 1.892 179 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 179 A C 2.305 179.726 177.584 -0.272 0.000 1.188 179 A CA 1.758 53.509 52.037 -0.478 0.000 0.631 179 A CB -0.885 18.003 19.000 -0.186 0.000 0.822 179 A HN 0.393 nan 8.150 nan 0.000 0.447 180 I N -2.001 118.401 120.570 -0.281 0.000 2.286 180 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 180 I C 2.138 177.978 176.117 -0.462 0.000 1.104 180 I CA 1.188 62.260 61.300 -0.381 0.000 1.397 180 I CB -0.278 37.430 38.000 -0.486 0.000 1.072 180 I HN 0.416 nan 8.210 nan 0.000 0.417 181 H N -0.093 118.897 119.070 -0.133 0.000 2.885 181 H HA 0.315 4.871 4.556 -0.001 0.000 0.260 181 H C 0.956 176.240 175.328 -0.074 0.000 0.985 181 H CA 0.874 56.866 56.048 -0.093 0.000 1.210 181 H CB 0.839 30.545 29.762 -0.092 0.000 1.466 181 H HN 0.326 nan 8.280 nan 0.000 0.493 182 G N 1.269 110.061 108.800 -0.013 0.000 2.746 182 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.685 182 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.685 182 G C 0.455 175.357 174.900 0.003 0.000 1.350 182 G CA 0.160 45.249 45.100 -0.019 0.000 0.837 182 G HN 0.324 nan 8.290 nan 0.000 0.564 183 E N 0.397 120.601 120.200 0.008 0.000 2.021 183 E HA 0.044 4.393 4.350 -0.001 0.000 0.189 183 E C 0.067 176.694 176.600 0.046 0.000 0.980 183 E CA 1.202 57.618 56.400 0.027 0.000 0.803 183 E CB -0.251 29.469 29.700 0.035 0.000 0.766 183 E HN 0.343 nan 8.360 nan 0.000 0.449 184 P HA -0.241 nan 4.420 nan 0.000 0.218 184 P C 0.860 178.190 177.300 0.049 0.000 1.165 184 P CA 1.627 64.752 63.100 0.041 0.000 0.922 184 P CB -0.046 31.674 31.700 0.034 0.000 0.794 185 E N -1.499 118.732 120.200 0.052 0.000 2.208 185 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 185 E C 1.964 178.609 176.600 0.074 0.000 0.988 185 E CA 1.075 57.503 56.400 0.046 0.000 0.828 185 E CB -0.803 28.916 29.700 0.030 0.000 0.763 185 E HN 0.298 nan 8.360 nan 0.000 0.478 186 T N 1.235 115.851 114.554 0.104 0.000 2.777 186 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 186 T C 1.928 176.764 174.700 0.228 0.000 1.040 186 T CA 1.384 63.601 62.100 0.195 0.000 1.141 186 T CB -0.088 68.872 68.868 0.153 0.000 0.868 186 T HN 0.189 nan 8.240 nan 0.000 0.444 187 R N 1.088 121.664 120.500 0.128 0.000 2.083 187 R HA -0.074 4.265 4.340 -0.001 0.000 0.237 187 R C 2.555 178.894 176.300 0.065 0.000 1.137 187 R CA 1.485 57.636 56.100 0.085 0.000 0.951 187 R CB -0.216 30.117 30.300 0.055 0.000 0.851 187 R HN 0.221 nan 8.270 nan 0.000 0.434 188 R N -0.479 120.065 120.500 0.073 0.000 2.083 188 R HA -0.219 4.120 4.340 -0.001 0.000 0.237 188 R C 2.070 178.419 176.300 0.081 0.000 1.137 188 R CA 2.100 58.234 56.100 0.056 0.000 0.951 188 R CB -0.572 29.760 30.300 0.053 0.000 0.851 188 R HN 0.474 nan 8.270 nan 0.000 0.434 189 W N 1.126 122.398 121.300 -0.047 0.000 2.358 189 W HA -0.164 4.496 4.660 -0.001 0.000 0.303 189 W C 1.540 178.041 176.519 -0.031 0.000 1.208 189 W CA 1.264 58.581 57.345 -0.045 0.000 1.274 189 W CB -0.421 29.002 29.460 -0.061 0.000 1.138 189 W HN 0.046 nan 8.180 nan 0.000 0.515 190 L N 0.205 121.300 121.223 -0.214 0.000 2.056 190 L HA -0.299 4.040 4.340 -0.001 0.000 0.207 190 L C 2.770 179.420 176.870 -0.366 0.000 1.078 190 L CA 1.723 56.315 54.840 -0.413 0.000 0.749 190 L CB -1.479 40.526 42.059 -0.091 0.000 0.901 190 L HN -0.080 nan 8.230 nan 0.000 0.433 191 Q N -0.283 119.393 119.800 -0.207 0.000 2.002 191 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 191 Q C 2.295 178.146 176.000 -0.250 0.000 0.988 191 Q CA 1.448 57.137 55.803 -0.190 0.000 0.843 191 Q CB -1.520 27.159 28.738 -0.098 0.000 0.908 191 Q HN 0.773 nan 8.270 nan 0.000 0.420 192 G N 0.550 109.229 108.800 -0.203 0.000 2.553 192 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 192 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 192 G C 1.436 176.160 174.900 -0.294 0.000 1.195 192 G CA 1.307 46.301 45.100 -0.177 0.000 0.779 192 G HN 0.408 nan 8.290 nan 0.000 0.577 193 L N 0.421 121.354 121.223 -0.484 0.000 1.994 193 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 193 L C 3.015 179.338 176.870 -0.912 0.000 1.071 193 L CA 1.508 55.986 54.840 -0.604 0.000 0.745 193 L CB -0.491 41.040 42.059 -0.879 0.000 0.892 193 L HN 0.096 nan 8.230 nan 0.000 0.431 194 V N 0.035 119.249 119.914 -1.166 0.000 2.332 194 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 194 V C 2.525 178.016 176.094 -1.004 0.000 1.055 194 V CA 1.896 63.183 62.300 -1.688 0.000 1.038 194 V CB -1.472 29.790 31.823 -0.936 0.000 0.651 194 V HN 0.670 nan 8.190 nan 0.000 0.450 195 G N -0.198 108.282 108.800 -0.534 0.000 2.471 195 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 195 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 195 G C 1.212 175.996 174.900 -0.193 0.000 1.125 195 G CA 0.616 45.547 45.100 -0.282 0.000 0.775 195 G HN 0.553 nan 8.290 nan 0.000 0.548 196 N N -0.106 118.461 118.700 -0.222 0.000 2.336 196 N HA 0.130 4.869 4.740 -0.001 0.000 0.189 196 N C -0.064 175.490 175.510 0.073 0.000 1.113 196 N CA -0.437 52.590 53.050 -0.039 0.000 0.858 196 N CB 0.043 38.549 38.487 0.032 0.000 0.970 196 N HN 0.065 nan 8.380 nan 0.000 0.471 197 F N 1.250 121.122 119.950 -0.129 0.000 2.595 197 F HA 0.035 4.561 4.527 -0.001 0.000 0.359 197 F C 1.728 177.485 175.800 -0.072 0.000 1.147 197 F CA -1.027 56.889 58.000 -0.139 0.000 1.341 197 F CB 0.192 39.081 39.000 -0.185 0.000 1.104 197 F HN 0.011 nan 8.300 nan 0.000 0.603 198 A N 3.742 126.627 122.820 0.108 0.000 2.123 198 A HA 0.160 4.479 4.320 -0.001 0.000 0.214 198 A C 0.637 178.236 177.584 0.024 0.000 1.152 198 A CA 0.625 52.691 52.037 0.050 0.000 0.728 198 A CB -0.116 18.897 19.000 0.021 0.000 0.814 198 A HN 0.782 nan 8.150 nan 0.000 0.464 199 R N -2.116 118.386 120.500 0.003 0.000 2.825 199 R HA 0.224 4.563 4.340 -0.001 0.000 0.274 199 R C -1.771 174.498 176.300 -0.051 0.000 1.026 199 R CA -0.981 55.110 56.100 -0.014 0.000 0.867 199 R CB 0.151 30.429 30.300 -0.037 0.000 1.268 199 R HN -0.034 nan 8.270 nan 0.000 0.491 200 Q N 1.294 121.091 119.800 -0.005 0.000 2.263 200 Q HA 0.156 4.495 4.340 -0.001 0.000 0.289 200 Q C -2.072 173.878 176.000 -0.082 0.000 1.061 200 Q CA -1.195 54.608 55.803 0.000 0.000 0.927 200 Q CB 0.169 28.928 28.738 0.036 0.000 1.154 200 Q HN 0.365 nan 8.270 nan 0.000 0.378 201 P HA -0.055 nan 4.420 nan 0.000 0.264 201 P C -0.586 176.684 177.300 -0.050 0.000 1.193 201 P CA 0.484 63.496 63.100 -0.145 0.000 0.763 201 P CB 0.380 32.055 31.700 -0.042 0.000 0.810 202 E N 2.011 122.173 120.200 -0.063 0.000 2.375 202 E HA 0.620 4.969 4.350 -0.001 0.000 0.280 202 E C -0.701 175.869 176.600 -0.050 0.000 0.972 202 E CA -1.235 55.140 56.400 -0.041 0.000 0.782 202 E CB 1.419 31.099 29.700 -0.034 0.000 1.229 202 E HN 0.589 nan 8.360 nan 0.000 0.439 203 G N 2.029 110.801 108.800 -0.047 0.000 2.712 203 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 203 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 203 G C -0.439 174.420 174.900 -0.068 0.000 1.321 203 G CA -0.336 44.728 45.100 -0.059 0.000 0.813 203 G HN 1.035 nan 8.290 nan 0.000 0.599 204 N N 0.210 118.854 118.700 -0.095 0.000 2.290 204 N HA 0.352 5.092 4.740 -0.001 0.000 0.269 204 N C 0.979 176.401 175.510 -0.147 0.000 1.295 204 N CA 0.541 53.518 53.050 -0.122 0.000 0.932 204 N CB 0.267 38.649 38.487 -0.175 0.000 1.128 204 N HN 0.455 nan 8.380 nan 0.000 0.532 205 D N -1.005 119.268 120.400 -0.210 0.000 2.116 205 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 205 D C 1.563 177.676 176.300 -0.312 0.000 0.998 205 D CA 1.994 55.852 54.000 -0.236 0.000 0.836 205 D CB -0.875 39.748 40.800 -0.296 0.000 0.951 205 D HN 0.655 nan 8.370 nan 0.000 0.449 206 T N 0.458 114.732 114.554 -0.466 0.000 2.684 206 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 206 T C 2.019 176.613 174.700 -0.176 0.000 1.036 206 T CA 1.650 63.576 62.100 -0.289 0.000 1.148 206 T CB -0.507 68.234 68.868 -0.213 0.000 0.863 206 T HN 0.235 nan 8.240 nan 0.000 0.436 207 A N 1.677 124.408 122.820 -0.148 0.000 1.986 207 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 207 A C 2.370 179.901 177.584 -0.088 0.000 1.171 207 A CA 1.429 53.406 52.037 -0.100 0.000 0.640 207 A CB -0.492 18.456 19.000 -0.087 0.000 0.811 207 A HN 0.404 nan 8.150 nan 0.000 0.451 208 Q N -0.231 119.512 119.800 -0.095 0.000 2.083 208 Q HA -0.041 4.299 4.340 -0.001 0.000 0.198 208 Q C 2.176 178.134 176.000 -0.071 0.000 0.969 208 Q CA 1.335 57.097 55.803 -0.068 0.000 0.838 208 Q CB -0.584 28.133 28.738 -0.036 0.000 0.900 208 Q HN 0.790 nan 8.270 nan 0.000 0.436 209 I N 0.738 121.229 120.570 -0.131 0.000 2.127 209 I HA -0.299 3.870 4.170 -0.001 0.000 0.241 209 I C 2.548 178.613 176.117 -0.087 0.000 1.075 209 I CA 1.335 62.538 61.300 -0.162 0.000 1.334 209 I CB -0.340 37.486 38.000 -0.289 0.000 1.040 209 I HN 0.161 nan 8.210 nan 0.000 0.405 210 R N 0.900 121.350 120.500 -0.083 0.000 2.081 210 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 210 R C 2.491 178.768 176.300 -0.039 0.000 1.131 210 R CA 1.482 57.549 56.100 -0.055 0.000 0.960 210 R CB -0.561 29.706 30.300 -0.055 0.000 0.856 210 R HN 0.386 nan 8.270 nan 0.000 0.436 211 A N 1.428 124.223 122.820 -0.042 0.000 1.978 211 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 211 A C 2.145 179.720 177.584 -0.015 0.000 1.170 211 A CA 1.263 53.282 52.037 -0.030 0.000 0.636 211 A CB -0.536 18.441 19.000 -0.038 0.000 0.810 211 A HN 0.195 nan 8.150 nan 0.000 0.448 212 I N -0.399 120.164 120.570 -0.012 0.000 2.142 212 I HA -0.297 3.872 4.170 -0.001 0.000 0.240 212 I C 3.030 179.152 176.117 0.008 0.000 1.078 212 I CA 1.152 62.457 61.300 0.008 0.000 1.343 212 I CB -0.619 37.392 38.000 0.019 0.000 1.046 212 I HN 0.374 nan 8.210 nan 0.000 0.405 213 A N 0.942 123.760 122.820 -0.004 0.000 1.917 213 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 213 A C 2.411 179.995 177.584 0.001 0.000 1.182 213 A CA 2.141 54.177 52.037 -0.002 0.000 0.633 213 A CB -0.806 18.188 19.000 -0.011 0.000 0.819 213 A HN 0.481 nan 8.150 nan 0.000 0.448 214 A N -2.123 120.695 122.820 -0.003 0.000 2.206 214 A HA 0.391 4.710 4.320 -0.001 0.000 0.211 214 A C 1.866 179.453 177.584 0.005 0.000 1.158 214 A CA 1.272 53.308 52.037 -0.002 0.000 0.761 214 A CB -0.953 18.042 19.000 -0.007 0.000 0.801 214 A HN 2.007 nan 8.150 nan 0.000 0.473 215 G N -0.913 107.894 108.800 0.010 0.000 2.136 215 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 215 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 215 G C 0.720 175.631 174.900 0.018 0.000 0.989 215 G CA 0.460 45.571 45.100 0.019 0.000 0.682 215 G HN 0.455 nan 8.290 nan 0.000 0.522 216 I N 0.479 121.055 120.570 0.010 0.000 2.394 216 I HA 0.260 4.429 4.170 -0.001 0.000 0.251 216 I C 1.802 177.929 176.117 0.016 0.000 1.136 216 I CA 1.595 62.899 61.300 0.007 0.000 1.425 216 I CB -0.040 37.956 38.000 -0.006 0.000 1.079 216 I HN 0.465 nan 8.210 nan 0.000 0.425 217 G N -1.068 107.745 108.800 0.023 0.000 2.766 217 G HA2 0.338 4.297 3.960 -0.001 0.000 0.288 217 G HA3 0.338 4.297 3.960 -0.001 0.000 0.288 217 G C -0.849 174.087 174.900 0.061 0.000 1.408 217 G CA -0.295 44.829 45.100 0.040 0.000 0.852 217 G HN -0.141 nan 8.290 nan 0.000 0.487 218 D N -1.514 118.941 120.400 0.092 0.000 2.470 218 D HA 0.220 4.860 4.640 -0.001 0.000 0.238 218 D C 0.450 176.814 176.300 0.106 0.000 1.054 218 D CA 0.611 54.687 54.000 0.127 0.000 0.896 218 D CB 1.515 42.441 40.800 0.210 0.000 1.118 218 D HN 0.167 nan 8.370 nan 0.000 0.497 219 V N 0.640 120.575 119.914 0.035 0.000 2.760 219 V HA 0.783 4.902 4.120 -0.001 0.000 0.309 219 V C -0.892 175.197 176.094 -0.009 0.000 1.077 219 V CA -1.056 61.222 62.300 -0.036 0.000 0.910 219 V CB 2.070 33.709 31.823 -0.306 0.000 1.008 219 V HN 0.116 nan 8.190 nan 0.000 0.424 220 A N 4.873 127.732 122.820 0.065 0.000 2.386 220 A HA 0.922 5.242 4.320 -0.001 0.000 0.311 220 A C -1.030 176.659 177.584 0.176 0.000 1.068 220 A CA -0.573 51.530 52.037 0.111 0.000 0.743 220 A CB 1.215 20.298 19.000 0.139 0.000 1.258 220 A HN 0.752 nan 8.150 nan 0.000 0.429 221 I N 1.706 122.383 120.570 0.177 0.000 2.321 221 I HA 0.630 4.799 4.170 -0.001 0.000 0.291 221 I C 0.472 176.754 176.117 0.274 0.000 0.998 221 I CA 0.271 61.719 61.300 0.247 0.000 1.227 221 I CB 1.475 39.651 38.000 0.294 0.000 1.368 221 I HN 0.866 nan 8.210 nan 0.000 0.466 222 A N 5.035 128.046 122.820 0.319 0.000 2.540 222 A HA 0.562 4.882 4.320 -0.001 0.000 0.291 222 A C -1.358 176.429 177.584 0.338 0.000 1.083 222 A CA -0.834 51.406 52.037 0.339 0.000 0.650 222 A CB 1.077 20.277 19.000 0.333 0.000 1.292 222 A HN 0.521 nan 8.150 nan 0.000 0.435 223 N N 0.404 119.267 118.700 0.272 0.000 2.483 223 N HA 0.386 5.125 4.740 -0.001 0.000 0.269 223 N C 1.534 177.055 175.510 0.018 0.000 1.209 223 N CA 0.401 53.468 53.050 0.029 0.000 0.969 223 N CB 1.372 39.655 38.487 -0.340 0.000 1.173 223 N HN 0.694 nan 8.380 nan 0.000 0.475 224 S N 0.617 116.300 115.700 -0.029 0.000 2.371 224 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 224 S C 1.881 176.483 174.600 0.003 0.000 1.029 224 S CA 1.031 59.267 58.200 0.061 0.000 0.978 224 S CB -0.870 62.432 63.200 0.170 0.000 0.833 224 S HN 0.744 nan 8.310 nan 0.000 0.466 225 Y N 0.489 120.764 120.300 -0.042 0.000 2.315 225 Y HA -0.028 4.521 4.550 -0.002 0.000 0.288 225 Y C 2.049 177.894 175.900 -0.092 0.000 1.154 225 Y CA 0.523 58.536 58.100 -0.145 0.000 1.229 225 Y CB -1.266 37.012 38.460 -0.303 0.000 0.980 225 Y HN 0.125 nan 8.280 nan 0.000 0.540 226 Y N -0.736 119.374 120.300 -0.316 0.000 2.165 226 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 226 Y C 2.543 178.419 175.900 -0.041 0.000 1.155 226 Y CA 1.402 59.428 58.100 -0.124 0.000 1.164 226 Y CB -1.314 37.030 38.460 -0.193 0.000 0.978 226 Y HN 0.272 nan 8.280 nan 0.000 0.513 227 Y N 0.313 120.615 120.300 0.004 0.000 2.163 227 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 227 Y C 2.215 178.131 175.900 0.025 0.000 1.136 227 Y CA 1.247 59.325 58.100 -0.037 0.000 1.147 227 Y CB -0.435 38.056 38.460 0.053 0.000 0.987 227 Y HN -0.042 nan 8.280 nan 0.000 0.509 228 I N 0.350 120.998 120.570 0.129 0.000 2.194 228 I HA -0.342 3.827 4.170 -0.001 0.000 0.246 228 I C 2.532 178.646 176.117 -0.004 0.000 1.093 228 I CA 1.537 62.879 61.300 0.071 0.000 1.355 228 I CB -1.494 36.556 38.000 0.083 0.000 1.046 228 I HN 0.282 nan 8.210 nan 0.000 0.413 229 R N 0.687 121.201 120.500 0.023 0.000 2.119 229 R HA -0.194 4.145 4.340 -0.001 0.000 0.246 229 R C 2.386 178.667 176.300 -0.032 0.000 1.146 229 R CA 1.569 57.684 56.100 0.025 0.000 0.962 229 R CB -0.301 30.061 30.300 0.103 0.000 0.863 229 R HN 0.374 nan 8.270 nan 0.000 0.442 230 L N 0.035 121.196 121.223 -0.103 0.000 2.109 230 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 230 L C 2.473 179.221 176.870 -0.202 0.000 1.086 230 L CA 1.133 55.873 54.840 -0.166 0.000 0.760 230 L CB -0.351 41.556 42.059 -0.254 0.000 0.910 230 L HN 0.222 nan 8.230 nan 0.000 0.437 231 Q N 0.077 119.721 119.800 -0.260 0.000 2.226 231 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 231 Q C 1.972 177.922 176.000 -0.083 0.000 0.975 231 Q CA 1.255 56.951 55.803 -0.178 0.000 0.866 231 Q CB 0.047 28.714 28.738 -0.119 0.000 0.915 231 Q HN 0.460 nan 8.270 nan 0.000 0.440 232 K N -0.012 120.352 120.400 -0.060 0.000 2.284 232 K HA 0.088 4.407 4.320 -0.001 0.000 0.198 232 K C 0.864 177.449 176.600 -0.026 0.000 1.048 232 K CA -0.086 56.182 56.287 -0.031 0.000 0.987 232 K CB 0.390 32.880 32.500 -0.017 0.000 0.800 232 K HN -0.068 nan 8.250 nan 0.000 0.486 233 S N 1.147 116.828 115.700 -0.031 0.000 2.558 233 S HA -0.033 4.436 4.470 -0.001 0.000 0.288 233 S C 1.225 175.812 174.600 -0.022 0.000 1.318 233 S CA -0.029 58.160 58.200 -0.020 0.000 1.056 233 S CB 0.830 64.018 63.200 -0.021 0.000 0.853 233 S HN 0.405 nan 8.310 nan 0.000 0.505 234 T N 0.860 115.407 114.554 -0.012 0.000 3.057 234 T HA 0.082 4.431 4.350 -0.001 0.000 0.254 234 T C 0.494 175.187 174.700 -0.011 0.000 1.094 234 T CA -0.044 62.049 62.100 -0.011 0.000 1.088 234 T CB -0.260 68.605 68.868 -0.006 0.000 0.934 234 T HN 0.633 nan 8.240 nan 0.000 0.497 235 D N 3.874 124.268 120.400 -0.010 0.000 2.502 235 D HA 0.022 4.661 4.640 -0.001 0.000 0.249 235 D C -1.057 175.234 176.300 -0.015 0.000 1.188 235 D CA -1.762 52.232 54.000 -0.010 0.000 0.890 235 D CB 1.370 42.165 40.800 -0.008 0.000 1.140 235 D HN 0.089 nan 8.370 nan 0.000 0.505 236 P HA -0.209 nan 4.420 nan 0.000 0.216 236 P C 1.029 178.319 177.300 -0.017 0.000 1.150 236 P CA 1.596 64.688 63.100 -0.013 0.000 0.843 236 P CB 0.007 31.702 31.700 -0.009 0.000 0.787 237 A N -0.140 122.671 122.820 -0.016 0.000 2.024 237 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 237 A C 1.961 179.528 177.584 -0.028 0.000 1.164 237 A CA 1.942 53.967 52.037 -0.019 0.000 0.643 237 A CB -0.999 17.992 19.000 -0.015 0.000 0.806 237 A HN 0.107 nan 8.150 nan 0.000 0.451 238 D N -1.002 119.377 120.400 -0.034 0.000 2.216 238 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 238 D C 2.044 178.303 176.300 -0.068 0.000 0.960 238 D CA 0.679 54.647 54.000 -0.053 0.000 0.861 238 D CB -0.219 40.552 40.800 -0.049 0.000 0.985 238 D HN 0.324 nan 8.370 nan 0.000 0.493 239 Q N 0.882 120.651 119.800 -0.051 0.000 2.167 239 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 239 Q C 1.919 177.896 176.000 -0.037 0.000 0.970 239 Q CA 0.679 56.453 55.803 -0.049 0.000 0.855 239 Q CB -0.120 28.599 28.738 -0.033 0.000 0.911 239 Q HN 0.511 nan 8.270 nan 0.000 0.438 240 E N 0.040 120.223 120.200 -0.029 0.000 2.049 240 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 240 E C 2.122 178.710 176.600 -0.020 0.000 1.007 240 E CA 1.526 57.915 56.400 -0.019 0.000 0.809 240 E CB 0.052 29.742 29.700 -0.016 0.000 0.749 240 E HN 0.105 nan 8.360 nan 0.000 0.450 241 V N 0.888 120.783 119.914 -0.033 0.000 2.287 241 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 241 V C 2.386 178.472 176.094 -0.013 0.000 1.053 241 V CA 1.500 63.782 62.300 -0.031 0.000 1.027 241 V CB -0.429 31.361 31.823 -0.056 0.000 0.646 241 V HN 0.142 nan 8.190 nan 0.000 0.447 242 V N -0.394 119.485 119.914 -0.059 0.000 2.759 242 V HA -0.176 3.943 4.120 -0.001 0.000 0.256 242 V C 2.498 178.615 176.094 0.039 0.000 1.080 242 V CA 1.780 64.048 62.300 -0.053 0.000 1.101 242 V CB -0.402 31.305 31.823 -0.193 0.000 0.698 242 V HN 0.612 nan 8.190 nan 0.000 0.477 243 E N -0.805 119.403 120.200 0.013 0.000 2.358 243 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 243 E C 1.994 178.607 176.600 0.023 0.000 1.010 243 E CA 0.491 56.903 56.400 0.021 0.000 0.856 243 E CB 0.067 29.772 29.700 0.008 0.000 0.795 243 E HN 0.736 nan 8.360 nan 0.000 0.504 244 K N -0.795 119.616 120.400 0.020 0.000 2.399 244 K HA 0.221 4.540 4.320 -0.001 0.000 0.196 244 K C 0.207 176.796 176.600 -0.019 0.000 1.103 244 K CA 0.149 56.440 56.287 0.007 0.000 0.986 244 K CB 1.593 34.098 32.500 0.007 0.000 0.952 244 K HN 0.024 nan 8.250 nan 0.000 0.541 245 V N 1.277 121.194 119.914 0.005 0.000 2.628 245 V HA 0.359 4.478 4.120 -0.001 0.000 0.306 245 V C -0.408 175.655 176.094 -0.051 0.000 1.045 245 V CA -0.797 61.479 62.300 -0.040 0.000 0.905 245 V CB 1.890 33.744 31.823 0.052 0.000 0.997 245 V HN 0.015 nan 8.190 nan 0.000 0.436 246 S N 2.859 118.316 115.700 -0.404 0.000 2.634 246 S HA 0.704 5.173 4.470 -0.001 0.000 0.296 246 S C -0.702 173.615 174.600 -0.471 0.000 1.104 246 S CA -0.590 57.340 58.200 -0.449 0.000 0.920 246 S CB 2.058 64.955 63.200 -0.504 0.000 1.111 246 S HN 0.689 nan 8.310 nan 0.000 0.493 247 L N 2.257 123.154 121.223 -0.544 0.000 2.350 247 L HA 0.654 4.993 4.340 -0.001 0.000 0.275 247 L C -1.439 175.311 176.870 -0.201 0.000 1.099 247 L CA -0.402 54.084 54.840 -0.590 0.000 0.808 247 L CB 0.504 42.033 42.059 -0.884 0.000 1.149 247 L HN 0.702 nan 8.230 nan 0.000 0.442 248 F N 4.471 124.159 119.950 -0.437 0.000 2.617 248 F HA 0.419 4.946 4.527 -0.001 0.000 0.325 248 F C -1.199 174.396 175.800 -0.340 0.000 1.179 248 F CA -0.720 57.135 58.000 -0.241 0.000 0.965 248 F CB 0.969 39.938 39.000 -0.052 0.000 1.232 248 F HN 0.209 nan 8.300 nan 0.000 0.461 249 F N 7.623 127.153 119.950 -0.701 0.000 2.502 249 F HA 0.326 4.853 4.527 -0.001 0.000 0.371 249 F C -1.912 173.421 175.800 -0.779 0.000 1.083 249 F CA -2.117 55.541 58.000 -0.570 0.000 1.174 249 F CB 0.077 38.829 39.000 -0.412 0.000 1.096 249 F HN 0.255 nan 8.300 nan 0.000 0.545 250 P HA 0.210 nan 4.420 nan 0.000 0.282 250 P C -0.734 176.425 177.300 -0.235 0.000 1.259 250 P CA -0.451 62.497 63.100 -0.253 0.000 0.826 250 P CB 0.888 32.228 31.700 -0.600 0.000 1.064 251 N N -1.120 117.476 118.700 -0.174 0.000 2.758 251 N HA -0.146 4.593 4.740 -0.001 0.000 0.248 251 N C 0.515 175.978 175.510 -0.079 0.000 1.076 251 N CA 1.690 54.681 53.050 -0.099 0.000 0.696 251 N CB -2.547 35.902 38.487 -0.063 0.000 0.979 251 N HN 0.633 nan 8.380 nan 0.000 0.550 252 T N -4.874 109.622 114.554 -0.096 0.000 3.023 252 T HA 0.372 4.722 4.350 -0.001 0.000 0.253 252 T C 1.165 175.826 174.700 -0.063 0.000 1.038 252 T CA 0.183 62.222 62.100 -0.102 0.000 0.962 252 T CB 0.445 69.224 68.868 -0.149 0.000 1.018 252 T HN 0.403 nan 8.240 nan 0.000 0.521 253 G N 1.196 109.976 108.800 -0.035 0.000 2.535 253 G HA2 0.404 4.363 3.960 -0.001 0.000 0.282 253 G HA3 0.404 4.363 3.960 -0.001 0.000 0.282 253 G C -0.268 174.626 174.900 -0.012 0.000 1.350 253 G CA -0.551 44.543 45.100 -0.011 0.000 1.039 253 G HN 0.336 nan 8.290 nan 0.000 0.509 254 S N -0.813 114.886 115.700 -0.002 0.000 2.546 254 S HA 0.376 4.845 4.470 -0.001 0.000 0.290 254 S C 1.652 176.250 174.600 -0.003 0.000 1.262 254 S CA 1.105 59.303 58.200 -0.004 0.000 1.083 254 S CB -0.405 62.796 63.200 0.001 0.000 0.859 254 S HN 2.175 nan 8.310 nan 0.000 0.495 255 G N 3.825 112.619 108.800 -0.009 0.000 2.245 255 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.264 255 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.264 255 G C -0.014 174.880 174.900 -0.011 0.000 0.985 255 G CA 0.615 45.709 45.100 -0.009 0.000 0.625 255 G HN 0.726 nan 8.290 nan 0.000 0.536 256 E N -0.349 119.846 120.200 -0.009 0.000 2.409 256 E HA 0.464 4.814 4.350 -0.001 0.000 0.257 256 E C 1.416 178.001 176.600 -0.024 0.000 1.150 256 E CA -0.288 56.106 56.400 -0.010 0.000 0.942 256 E CB 0.476 30.170 29.700 -0.010 0.000 0.979 256 E HN 0.373 nan 8.360 nan 0.000 0.447 257 R N 0.415 120.900 120.500 -0.025 0.000 2.223 257 R HA 0.164 4.503 4.340 -0.001 0.000 0.198 257 R C 0.396 176.675 176.300 -0.035 0.000 0.984 257 R CA 0.446 56.525 56.100 -0.035 0.000 1.018 257 R CB 0.445 30.717 30.300 -0.046 0.000 0.945 257 R HN 0.655 nan 8.270 nan 0.000 0.479 258 G N -0.352 108.431 108.800 -0.027 0.000 2.334 258 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.566 258 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.566 258 G C -0.792 174.113 174.900 0.008 0.000 1.413 258 G CA -1.128 43.947 45.100 -0.043 0.000 0.993 258 G HN -0.051 nan 8.290 nan 0.000 0.642 259 T N 0.751 115.295 114.554 -0.018 0.000 2.930 259 T HA 0.351 4.700 4.350 -0.001 0.000 0.306 259 T C 0.603 175.396 174.700 0.155 0.000 1.045 259 T CA 0.461 62.616 62.100 0.092 0.000 1.134 259 T CB 0.656 69.545 68.868 0.034 0.000 0.961 259 T HN 0.849 nan 8.240 nan 0.000 0.545 260 H N 2.942 122.145 119.070 0.223 0.000 3.046 260 H HA 0.345 4.900 4.556 -0.002 0.000 0.303 260 H C -0.327 175.041 175.328 0.066 0.000 1.002 260 H CA -0.317 55.787 56.048 0.094 0.000 1.460 260 H CB -0.155 29.596 29.762 -0.019 0.000 1.493 260 H HN 0.356 nan 8.280 nan 0.000 0.559 261 V N 3.956 123.612 119.914 -0.429 0.000 2.604 261 V HA 0.474 4.594 4.120 -0.001 0.000 0.305 261 V C -0.088 175.733 176.094 -0.455 0.000 1.043 261 V CA -1.140 60.940 62.300 -0.366 0.000 0.888 261 V CB 1.751 33.447 31.823 -0.212 0.000 0.995 261 V HN 0.807 nan 8.190 nan 0.000 0.429 262 N N 1.506 120.028 118.700 -0.297 0.000 2.469 262 N HA 0.795 5.534 4.740 -0.001 0.000 0.286 262 N C -1.002 174.491 175.510 -0.028 0.000 1.275 262 N CA -0.220 52.751 53.050 -0.132 0.000 0.790 262 N CB 2.442 40.913 38.487 -0.027 0.000 1.446 262 N HN 1.017 nan 8.380 nan 0.000 0.501 263 V N -1.575 118.355 119.914 0.027 0.000 2.864 263 V HA 0.727 4.846 4.120 -0.001 0.000 0.314 263 V C -0.240 175.903 176.094 0.083 0.000 1.073 263 V CA -0.722 61.602 62.300 0.041 0.000 0.956 263 V CB 1.428 33.282 31.823 0.053 0.000 1.023 263 V HN 0.592 nan 8.190 nan 0.000 0.435 264 S N 1.879 117.630 115.700 0.085 0.000 2.433 264 S HA 0.896 5.365 4.470 -0.001 0.000 0.310 264 S C -0.024 174.771 174.600 0.324 0.000 1.097 264 S CA 0.406 58.714 58.200 0.181 0.000 1.103 264 S CB 0.317 63.563 63.200 0.077 0.000 0.992 264 S HN 1.855 nan 8.310 nan 0.000 0.469 265 G N 2.110 111.169 108.800 0.432 0.000 2.682 265 G HA2 0.809 4.768 3.960 -0.001 0.000 0.290 265 G HA3 0.809 4.768 3.960 -0.001 0.000 0.290 265 G C -1.452 173.673 174.900 0.374 0.000 1.425 265 G CA -0.199 45.134 45.100 0.388 0.000 0.807 265 G HN 1.093 nan 8.290 nan 0.000 0.482 266 A N -1.402 121.583 122.820 0.274 0.000 2.566 266 A HA 1.022 5.341 4.320 -0.001 0.000 0.292 266 A C -0.095 177.600 177.584 0.185 0.000 1.112 266 A CA -0.053 52.094 52.037 0.183 0.000 0.707 266 A CB 1.863 20.749 19.000 -0.189 0.000 1.302 266 A HN 2.140 nan 8.150 nan 0.000 0.409 267 G N -1.047 107.789 108.800 0.061 0.000 2.695 267 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 267 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 267 G C -1.498 173.529 174.900 0.211 0.000 1.410 267 G CA -0.493 44.517 45.100 -0.149 0.000 0.844 267 G HN 1.042 nan 8.290 nan 0.000 0.478 268 V N 1.185 121.232 119.914 0.223 0.000 2.465 268 V HA 0.344 4.463 4.120 -0.001 0.000 0.279 268 V C 0.607 176.889 176.094 0.314 0.000 1.045 268 V CA -0.561 61.882 62.300 0.238 0.000 0.938 268 V CB 1.148 33.065 31.823 0.157 0.000 0.986 268 V HN 0.548 nan 8.190 nan 0.000 0.467 269 L N 3.902 125.234 121.223 0.183 0.000 2.439 269 L HA 0.217 4.556 4.340 -0.001 0.000 0.269 269 L C 1.712 178.604 176.870 0.036 0.000 1.179 269 L CA -0.034 54.846 54.840 0.066 0.000 0.828 269 L CB 0.281 42.286 42.059 -0.089 0.000 1.106 269 L HN 0.694 nan 8.230 nan 0.000 0.467 270 K N 1.480 121.879 120.400 -0.002 0.000 2.020 270 K HA -0.148 4.172 4.320 -0.001 0.000 0.212 270 K C 0.705 177.298 176.600 -0.013 0.000 1.050 270 K CA 1.569 57.854 56.287 -0.004 0.000 0.929 270 K CB 0.087 32.567 32.500 -0.032 0.000 0.714 270 K HN 0.568 nan 8.250 nan 0.000 0.443 271 N N 0.565 119.244 118.700 -0.036 0.000 2.558 271 N HA 0.109 4.848 4.740 -0.001 0.000 0.281 271 N C -1.179 174.312 175.510 -0.031 0.000 1.219 271 N CA -0.023 53.009 53.050 -0.030 0.000 0.942 271 N CB 1.051 39.516 38.487 -0.036 0.000 1.241 271 N HN 0.115 nan 8.380 nan 0.000 0.511 272 A N 2.186 124.995 122.820 -0.019 0.000 2.505 272 A HA 0.142 4.461 4.320 -0.001 0.000 0.271 272 A C -0.777 176.805 177.584 -0.003 0.000 1.112 272 A CA -0.732 51.295 52.037 -0.016 0.000 0.781 272 A CB 0.376 19.381 19.000 0.007 0.000 1.059 272 A HN 0.138 nan 8.150 nan 0.000 0.508 273 P HA -0.082 nan 4.420 nan 0.000 0.221 273 P C 0.183 177.491 177.300 0.012 0.000 1.150 273 P CA 1.021 64.123 63.100 0.003 0.000 0.800 273 P CB 0.141 31.842 31.700 0.002 0.000 0.787 274 N N 0.216 118.926 118.700 0.016 0.000 2.671 274 N HA 0.117 4.857 4.740 -0.001 0.000 0.303 274 N C 1.328 176.865 175.510 0.044 0.000 1.351 274 N CA -0.301 52.767 53.050 0.030 0.000 0.991 274 N CB 0.431 38.938 38.487 0.033 0.000 1.307 274 N HN 0.093 nan 8.380 nan 0.000 0.512 275 R N 1.102 121.626 120.500 0.040 0.000 2.119 275 R HA -0.185 4.154 4.340 -0.001 0.000 0.246 275 R C 1.282 177.624 176.300 0.069 0.000 1.146 275 R CA 1.611 57.742 56.100 0.051 0.000 0.962 275 R CB 0.046 30.371 30.300 0.041 0.000 0.863 275 R HN 0.308 nan 8.270 nan 0.000 0.442 276 D N -0.848 119.592 120.400 0.067 0.000 2.183 276 D HA -0.081 4.558 4.640 -0.001 0.000 0.203 276 D C 1.474 177.845 176.300 0.118 0.000 0.969 276 D CA 1.146 55.192 54.000 0.077 0.000 0.842 276 D CB 0.216 41.050 40.800 0.057 0.000 0.957 276 D HN 0.382 nan 8.370 nan 0.000 0.484 277 A N 0.823 123.724 122.820 0.135 0.000 1.970 277 A HA 0.144 4.463 4.320 -0.001 0.000 0.216 277 A C 2.308 180.045 177.584 0.254 0.000 1.170 277 A CA 1.404 53.582 52.037 0.234 0.000 0.645 277 A CB -0.417 18.706 19.000 0.205 0.000 0.816 277 A HN 0.250 nan 8.150 nan 0.000 0.447 278 A N 0.645 123.551 122.820 0.143 0.000 1.851 278 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 278 A C 2.086 179.763 177.584 0.155 0.000 1.195 278 A CA 1.690 53.796 52.037 0.115 0.000 0.622 278 A CB -0.791 18.255 19.000 0.077 0.000 0.831 278 A HN 0.483 nan 8.150 nan 0.000 0.444 279 I N -0.108 120.542 120.570 0.132 0.000 2.151 279 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 279 I C 2.947 179.144 176.117 0.133 0.000 1.080 279 I CA 1.343 62.712 61.300 0.114 0.000 1.339 279 I CB -0.445 37.607 38.000 0.086 0.000 1.039 279 I HN 0.376 nan 8.210 nan 0.000 0.409 280 A N 0.201 123.139 122.820 0.197 0.000 2.024 280 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 280 A C 2.211 179.983 177.584 0.314 0.000 1.164 280 A CA 1.464 53.667 52.037 0.277 0.000 0.643 280 A CB -0.906 18.303 19.000 0.349 0.000 0.806 280 A HN 0.476 nan 8.150 nan 0.000 0.451 281 F N 0.362 120.298 119.950 -0.024 0.000 2.163 281 F HA -0.051 4.475 4.527 -0.002 0.000 0.297 281 F C 1.910 177.561 175.800 -0.248 0.000 1.094 281 F CA 1.486 59.211 58.000 -0.459 0.000 1.290 281 F CB -0.188 38.442 39.000 -0.617 0.000 1.017 281 F HN 0.135 nan 8.300 nan 0.000 0.483 282 L N -0.098 121.081 121.223 -0.073 0.000 2.017 282 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 282 L C 2.384 179.174 176.870 -0.133 0.000 1.073 282 L CA 1.699 56.455 54.840 -0.141 0.000 0.745 282 L CB -0.871 41.250 42.059 0.104 0.000 0.894 282 L HN 0.148 nan 8.230 nan 0.000 0.432 283 E N -0.554 119.627 120.200 -0.033 0.000 2.070 283 E HA -0.304 4.045 4.350 -0.001 0.000 0.197 283 E C 2.064 178.660 176.600 -0.007 0.000 1.004 283 E CA 1.858 58.261 56.400 0.005 0.000 0.805 283 E CB -0.264 29.471 29.700 0.059 0.000 0.744 283 E HN 0.424 nan 8.360 nan 0.000 0.451 284 Y N 1.115 121.331 120.300 -0.141 0.000 2.207 284 Y HA -0.181 4.368 4.550 -0.001 0.000 0.287 284 Y C 1.749 177.473 175.900 -0.293 0.000 1.156 284 Y CA 1.292 59.295 58.100 -0.161 0.000 1.182 284 Y CB -0.181 38.223 38.460 -0.094 0.000 0.979 284 Y HN -0.018 nan 8.280 nan 0.000 0.521 285 L N -0.190 120.594 121.223 -0.731 0.000 2.549 285 L HA -0.082 4.257 4.340 -0.001 0.000 0.229 285 L C 2.057 178.751 176.870 -0.293 0.000 1.158 285 L CA 0.883 55.222 54.840 -0.835 0.000 0.842 285 L CB -0.507 40.591 42.059 -1.602 0.000 0.952 285 L HN 0.390 nan 8.230 nan 0.000 0.452 286 A N -1.058 121.696 122.820 -0.110 0.000 2.431 286 A HA 0.174 4.494 4.320 -0.001 0.000 0.239 286 A C 1.093 178.674 177.584 -0.005 0.000 1.230 286 A CA -0.067 52.027 52.037 0.096 0.000 0.928 286 A CB 0.033 19.142 19.000 0.181 0.000 1.006 286 A HN 0.314 nan 8.150 nan 0.000 0.520 287 S N 0.274 115.906 115.700 -0.113 0.000 2.573 287 S HA 0.063 4.532 4.470 -0.001 0.000 0.277 287 S C 0.328 174.892 174.600 -0.061 0.000 1.346 287 S CA 0.065 58.219 58.200 -0.076 0.000 1.034 287 S CB 0.613 63.759 63.200 -0.089 0.000 0.879 287 S HN 0.311 nan 8.310 nan 0.000 0.528 288 D N 1.204 121.593 120.400 -0.019 0.000 2.158 288 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 288 D C 1.209 177.493 176.300 -0.027 0.000 0.995 288 D CA 1.436 55.431 54.000 -0.008 0.000 0.846 288 D CB -0.321 40.482 40.800 0.005 0.000 0.941 288 D HN 0.629 nan 8.370 nan 0.000 0.456 289 D N 0.094 120.469 120.400 -0.041 0.000 2.117 289 D HA -0.037 4.602 4.640 -0.001 0.000 0.198 289 D C 2.017 178.245 176.300 -0.119 0.000 0.982 289 D CA 1.110 55.084 54.000 -0.043 0.000 0.828 289 D CB -0.168 40.641 40.800 0.014 0.000 0.967 289 D HN 0.145 nan 8.370 nan 0.000 0.464 290 A N 0.589 123.243 122.820 -0.277 0.000 1.929 290 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 290 A C 2.076 179.502 177.584 -0.263 0.000 1.176 290 A CA 0.927 52.693 52.037 -0.453 0.000 0.628 290 A CB -0.250 18.258 19.000 -0.820 0.000 0.816 290 A HN 0.059 nan 8.150 nan 0.000 0.444 291 Q N -0.199 119.575 119.800 -0.043 0.000 2.119 291 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 291 Q C 2.214 178.255 176.000 0.069 0.000 0.972 291 Q CA 1.830 57.715 55.803 0.137 0.000 0.847 291 Q CB -0.272 28.533 28.738 0.111 0.000 0.903 291 Q HN 0.903 nan 8.270 nan 0.000 0.433 292 R N -0.752 119.750 120.500 0.005 0.000 2.193 292 R HA -0.089 4.250 4.340 -0.001 0.000 0.213 292 R C 2.051 178.328 176.300 -0.039 0.000 1.055 292 R CA 0.732 56.826 56.100 -0.010 0.000 0.995 292 R CB -0.728 29.570 30.300 -0.004 0.000 0.893 292 R HN 0.220 nan 8.270 nan 0.000 0.459 293 Y N 0.909 121.104 120.300 -0.174 0.000 2.114 293 Y HA -0.138 4.411 4.550 -0.001 0.000 0.284 293 Y C 1.514 177.297 175.900 -0.195 0.000 1.143 293 Y CA 1.781 59.737 58.100 -0.240 0.000 1.135 293 Y CB -0.373 37.848 38.460 -0.399 0.000 0.980 293 Y HN -0.010 nan 8.280 nan 0.000 0.499 294 F N 0.407 120.055 119.950 -0.503 0.000 2.120 294 F HA -0.298 4.228 4.527 -0.001 0.000 0.300 294 F C 2.618 178.138 175.800 -0.467 0.000 1.095 294 F CA 1.032 58.679 58.000 -0.589 0.000 1.249 294 F CB -0.618 38.248 39.000 -0.222 0.000 0.995 294 F HN 0.270 nan 8.300 nan 0.000 0.480 295 A N -0.054 122.702 122.820 -0.106 0.000 1.840 295 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 295 A C 2.012 179.502 177.584 -0.158 0.000 1.198 295 A CA 1.666 53.631 52.037 -0.119 0.000 0.608 295 A CB -0.593 18.373 19.000 -0.056 0.000 0.839 295 A HN 0.396 nan 8.150 nan 0.000 0.443 296 E N -0.888 119.225 120.200 -0.144 0.000 2.166 296 E HA 0.058 4.407 4.350 -0.001 0.000 0.192 296 E C 2.125 178.642 176.600 -0.139 0.000 0.967 296 E CA 0.441 56.776 56.400 -0.108 0.000 0.840 296 E CB -0.243 29.423 29.700 -0.058 0.000 0.795 296 E HN 0.538 nan 8.360 nan 0.000 0.470 297 G N 1.504 110.167 108.800 -0.229 0.000 2.434 297 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.214 297 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.214 297 G C 1.461 176.154 174.900 -0.345 0.000 1.202 297 G CA 0.826 45.777 45.100 -0.250 0.000 0.788 297 G HN 0.120 nan 8.290 nan 0.000 0.539 298 N N -0.040 118.293 118.700 -0.612 0.000 2.203 298 N HA 0.055 4.794 4.740 -0.001 0.000 0.207 298 N C 0.476 175.772 175.510 -0.357 0.000 1.130 298 N CA 0.009 52.774 53.050 -0.474 0.000 0.861 298 N CB 0.104 38.203 38.487 -0.646 0.000 1.005 298 N HN 0.176 nan 8.380 nan 0.000 0.507 299 N N -0.153 118.389 118.700 -0.263 0.000 2.800 299 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 299 N C -0.796 174.610 175.510 -0.173 0.000 1.078 299 N CA 0.843 53.798 53.050 -0.159 0.000 0.804 299 N CB -1.253 37.204 38.487 -0.049 0.000 1.135 299 N HN 0.578 nan 8.380 nan 0.000 0.565 300 E N -0.615 119.432 120.200 -0.254 0.000 2.322 300 E HA 0.262 4.611 4.350 -0.001 0.000 0.257 300 E C -0.287 176.205 176.600 -0.180 0.000 1.155 300 E CA -0.493 55.779 56.400 -0.214 0.000 0.936 300 E CB 0.414 29.925 29.700 -0.315 0.000 1.130 300 E HN 0.100 nan 8.360 nan 0.000 0.465 301 Y N 1.855 122.127 120.300 -0.048 0.000 2.404 301 Y HA 0.146 4.695 4.550 -0.001 0.000 0.344 301 Y C -1.798 174.084 175.900 -0.030 0.000 0.995 301 Y CA -2.202 55.885 58.100 -0.022 0.000 1.201 301 Y CB 0.356 38.808 38.460 -0.014 0.000 1.151 301 Y HN 0.238 nan 8.280 nan 0.000 0.517 302 P HA -0.055 nan 4.420 nan 0.000 0.268 302 P C 0.708 178.066 177.300 0.097 0.000 1.205 302 P CA 0.136 63.297 63.100 0.102 0.000 0.771 302 P CB 1.586 33.339 31.700 0.088 0.000 0.858 303 V N 0.525 120.484 119.914 0.074 0.000 3.354 303 V HA 0.110 4.229 4.120 -0.001 0.000 0.258 303 V C 1.055 177.173 176.094 0.040 0.000 1.159 303 V CA 0.484 62.810 62.300 0.043 0.000 1.125 303 V CB -0.731 31.098 31.823 0.010 0.000 0.774 303 V HN 0.167 nan 8.190 nan 0.000 0.464 304 I N 2.501 123.107 120.570 0.058 0.000 2.529 304 I HA 0.423 4.592 4.170 -0.001 0.000 0.284 304 I C -2.189 173.949 176.117 0.035 0.000 1.082 304 I CA -2.341 58.987 61.300 0.047 0.000 1.406 304 I CB 0.757 38.794 38.000 0.061 0.000 1.405 304 I HN 0.171 nan 8.210 nan 0.000 0.548 305 P HA 0.332 nan 4.420 nan 0.000 0.276 305 P C 0.565 177.876 177.300 0.019 0.000 1.235 305 P CA 0.184 63.295 63.100 0.018 0.000 0.772 305 P CB 0.845 32.551 31.700 0.010 0.000 0.871 306 G N 1.522 110.333 108.800 0.019 0.000 2.391 306 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.204 306 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.204 306 G C -0.185 174.727 174.900 0.020 0.000 1.012 306 G CA -0.313 44.798 45.100 0.017 0.000 0.651 306 G HN 0.517 nan 8.290 nan 0.000 0.494 307 V N 4.530 124.459 119.914 0.026 0.000 2.432 307 V HA 0.555 4.674 4.120 -0.001 0.000 0.275 307 V C -1.097 175.014 176.094 0.029 0.000 1.043 307 V CA -0.935 61.381 62.300 0.027 0.000 0.925 307 V CB 1.294 33.138 31.823 0.034 0.000 0.985 307 V HN 0.391 nan 8.190 nan 0.000 0.466 308 P HA 0.473 nan 4.420 nan 0.000 0.281 308 P C -0.445 176.864 177.300 0.015 0.000 1.264 308 P CA -0.645 62.468 63.100 0.022 0.000 0.824 308 P CB 1.226 32.935 31.700 0.016 0.000 1.092 309 I N 0.715 121.297 120.570 0.021 0.000 2.634 309 I HA 0.033 4.202 4.170 -0.001 0.000 0.284 309 I C 1.303 177.404 176.117 -0.028 0.000 1.124 309 I CA -0.053 61.240 61.300 -0.012 0.000 1.417 309 I CB 0.070 38.082 38.000 0.021 0.000 1.396 309 I HN 0.377 nan 8.210 nan 0.000 0.571 310 D N 7.431 127.793 120.400 -0.063 0.000 2.488 310 D HA -0.014 4.625 4.640 -0.001 0.000 0.238 310 D C -1.699 174.593 176.300 -0.014 0.000 1.138 310 D CA -1.027 52.948 54.000 -0.043 0.000 0.873 310 D CB 1.486 42.249 40.800 -0.061 0.000 1.183 310 D HN 0.229 nan 8.370 nan 0.000 0.458 311 P HA -0.109 nan 4.420 nan 0.000 0.220 311 P C 1.493 178.805 177.300 0.019 0.000 1.148 311 P CA 0.391 63.496 63.100 0.010 0.000 0.803 311 P CB 0.310 32.013 31.700 0.005 0.000 0.782 312 V N -0.439 119.488 119.914 0.023 0.000 2.379 312 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 312 V C 2.335 178.511 176.094 0.136 0.000 1.044 312 V CA 1.329 63.657 62.300 0.046 0.000 1.036 312 V CB -1.170 30.679 31.823 0.044 0.000 0.664 312 V HN 0.058 nan 8.190 nan 0.000 0.453 313 L N 1.069 122.363 121.223 0.119 0.000 2.093 313 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 313 L C 2.380 179.378 176.870 0.212 0.000 1.085 313 L CA 2.310 57.252 54.840 0.170 0.000 0.755 313 L CB -0.877 41.143 42.059 -0.066 0.000 0.904 313 L HN 0.206 nan 8.230 nan 0.000 0.435 314 A N -0.529 122.361 122.820 0.116 0.000 1.968 314 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 314 A C 2.384 180.047 177.584 0.131 0.000 1.169 314 A CA 1.239 53.352 52.037 0.127 0.000 0.638 314 A CB -1.021 18.022 19.000 0.072 0.000 0.812 314 A HN 0.532 nan 8.150 nan 0.000 0.446 315 A N -1.305 121.557 122.820 0.071 0.000 2.125 315 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 315 A C 1.781 179.355 177.584 -0.016 0.000 1.156 315 A CA 1.277 53.314 52.037 -0.000 0.000 0.671 315 A CB -0.864 18.095 19.000 -0.069 0.000 0.794 315 A HN 0.669 nan 8.150 nan 0.000 0.459 316 H N -0.636 118.516 119.070 0.137 0.000 2.548 316 H HA 0.275 4.830 4.556 -0.001 0.000 0.268 316 H C 1.216 176.706 175.328 0.270 0.000 0.975 316 H CA 0.914 57.061 56.048 0.165 0.000 1.195 316 H CB 0.042 29.884 29.762 0.135 0.000 1.397 316 H HN 0.640 nan 8.280 nan 0.000 0.572 317 G N 0.870 109.864 108.800 0.323 0.000 2.587 317 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 317 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 317 G C -0.959 174.038 174.900 0.161 0.000 1.236 317 G CA -0.987 44.249 45.100 0.226 0.000 0.820 317 G HN 0.236 nan 8.290 nan 0.000 0.645 318 Q N -0.512 119.299 119.800 0.020 0.000 2.364 318 Q HA 0.431 4.771 4.340 -0.001 0.000 0.267 318 Q C 0.649 176.476 176.000 -0.288 0.000 0.999 318 Q CA -0.491 55.277 55.803 -0.059 0.000 0.886 318 Q CB 1.329 30.032 28.738 -0.059 0.000 1.243 318 Q HN 0.767 nan 8.270 nan 0.000 0.415 319 L N 2.387 123.416 121.223 -0.323 0.000 2.410 319 L HA 0.099 4.438 4.340 -0.001 0.000 0.273 319 L C -0.888 175.729 176.870 -0.422 0.000 1.152 319 L CA 0.499 54.992 54.840 -0.578 0.000 0.855 319 L CB 0.319 41.997 42.059 -0.635 0.000 1.129 319 L HN 0.430 nan 8.230 nan 0.000 0.463 320 K N 4.732 124.868 120.400 -0.439 0.000 2.499 320 K HA 0.504 4.823 4.320 -0.001 0.000 0.215 320 K C 0.026 176.491 176.600 -0.225 0.000 1.041 320 K CA -0.114 56.009 56.287 -0.273 0.000 1.031 320 K CB 1.172 33.537 32.500 -0.225 0.000 1.479 320 K HN 0.797 nan 8.250 nan 0.000 0.518 321 G N 1.161 109.837 108.800 -0.206 0.000 2.390 321 G HA2 0.005 3.965 3.960 -0.001 0.000 0.270 321 G HA3 0.005 3.965 3.960 -0.001 0.000 0.270 321 G C -0.430 174.411 174.900 -0.097 0.000 1.211 321 G CA -0.413 44.594 45.100 -0.155 0.000 0.842 321 G HN 0.483 nan 8.290 nan 0.000 0.519 322 D N 2.333 122.701 120.400 -0.054 0.000 2.586 322 D HA -0.039 4.600 4.640 -0.001 0.000 0.234 322 D C -0.792 175.484 176.300 -0.040 0.000 1.132 322 D CA -0.726 53.257 54.000 -0.029 0.000 0.860 322 D CB 1.592 42.403 40.800 0.019 0.000 1.159 322 D HN 0.161 nan 8.370 nan 0.000 0.490 323 P HA -0.012 nan 4.420 nan 0.000 0.241 323 P C 0.744 178.027 177.300 -0.028 0.000 1.191 323 P CA -0.343 62.733 63.100 -0.041 0.000 0.771 323 P CB 0.152 31.827 31.700 -0.042 0.000 0.929 324 L N 1.470 122.682 121.223 -0.018 0.000 2.678 324 L HA -0.093 4.246 4.340 -0.001 0.000 0.285 324 L C 0.528 177.401 176.870 0.005 0.000 1.233 324 L CA 0.445 55.282 54.840 -0.004 0.000 0.920 324 L CB -1.174 40.891 42.059 0.010 0.000 1.176 324 L HN -0.078 nan 8.230 nan 0.000 0.495 325 N N 2.334 121.038 118.700 0.006 0.000 2.412 325 N HA 0.011 4.750 4.740 -0.001 0.000 0.254 325 N C 1.181 176.713 175.510 0.036 0.000 1.232 325 N CA 0.488 53.547 53.050 0.014 0.000 0.880 325 N CB 0.883 39.374 38.487 0.006 0.000 1.076 325 N HN 0.495 nan 8.380 nan 0.000 0.458 326 V N 0.836 120.791 119.914 0.069 0.000 2.759 326 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 326 V C 1.877 178.037 176.094 0.109 0.000 1.080 326 V CA 1.722 64.086 62.300 0.108 0.000 1.101 326 V CB -1.055 30.875 31.823 0.178 0.000 0.698 326 V HN 0.735 nan 8.190 nan 0.000 0.477 327 S N 0.410 116.172 115.700 0.104 0.000 2.481 327 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 327 S C 1.761 176.153 174.600 -0.346 0.000 0.996 327 S CA 1.144 59.348 58.200 0.007 0.000 0.942 327 S CB -0.980 62.328 63.200 0.181 0.000 0.768 327 S HN 0.682 nan 8.310 nan 0.000 0.520 328 N N 1.286 119.890 118.700 -0.160 0.000 2.244 328 N HA 0.012 4.751 4.740 -0.001 0.000 0.183 328 N C 1.115 176.570 175.510 -0.090 0.000 1.016 328 N CA 0.930 53.899 53.050 -0.135 0.000 0.866 328 N CB -0.379 38.146 38.487 0.063 0.000 0.980 328 N HN 0.329 nan 8.380 nan 0.000 0.430 329 L N 0.308 121.501 121.223 -0.050 0.000 2.456 329 L HA -0.023 4.316 4.340 -0.001 0.000 0.224 329 L C 2.177 179.000 176.870 -0.078 0.000 1.148 329 L CA 1.070 55.916 54.840 0.011 0.000 0.825 329 L CB -0.742 41.369 42.059 0.088 0.000 0.937 329 L HN 0.127 nan 8.230 nan 0.000 0.450 330 G N -1.775 106.831 108.800 -0.324 0.000 2.724 330 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.205 330 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.205 330 G C 1.708 176.068 174.900 -0.899 0.000 1.112 330 G CA 0.166 45.017 45.100 -0.415 0.000 0.793 330 G HN 0.275 nan 8.290 nan 0.000 0.526 331 R N -0.441 119.256 120.500 -1.339 0.000 2.096 331 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 331 R C 1.104 177.015 176.300 -0.648 0.000 1.127 331 R CA 1.153 56.545 56.100 -1.180 0.000 0.968 331 R CB -0.317 29.323 30.300 -1.101 0.000 0.861 331 R HN 0.398 nan 8.270 nan 0.000 0.440 332 Y N 0.827 120.976 120.300 -0.252 0.000 2.493 332 Y HA 0.219 4.768 4.550 -0.002 0.000 0.275 332 Y C 1.877 177.735 175.900 -0.071 0.000 1.183 332 Y CA -0.296 57.735 58.100 -0.116 0.000 1.258 332 Y CB 0.286 38.693 38.460 -0.090 0.000 1.108 332 Y HN 0.084 nan 8.280 nan 0.000 0.521 333 Q N 0.424 120.241 119.800 0.029 0.000 2.050 333 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 333 Q C -0.589 175.440 176.000 0.048 0.000 0.980 333 Q CA 1.635 57.463 55.803 0.043 0.000 0.840 333 Q CB -1.232 27.535 28.738 0.049 0.000 0.898 333 Q HN 0.404 nan 8.270 nan 0.000 0.424 334 P HA -0.141 nan 4.420 nan 0.000 0.215 334 P C 0.246 177.579 177.300 0.055 0.000 1.157 334 P CA 1.492 64.625 63.100 0.055 0.000 0.868 334 P CB -0.105 31.634 31.700 0.065 0.000 0.788 335 D N -1.144 119.304 120.400 0.080 0.000 2.144 335 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 335 D C 2.101 178.445 176.300 0.073 0.000 0.978 335 D CA 1.247 55.302 54.000 0.092 0.000 0.833 335 D CB -0.747 40.144 40.800 0.152 0.000 0.961 335 D HN 0.069 nan 8.370 nan 0.000 0.470 336 S N -0.083 115.659 115.700 0.070 0.000 2.356 336 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 336 S C 2.060 176.658 174.600 -0.004 0.000 1.032 336 S CA 1.356 59.580 58.200 0.039 0.000 1.005 336 S CB -0.354 62.864 63.200 0.030 0.000 0.867 336 S HN 0.266 nan 8.310 nan 0.000 0.449 337 A N 1.841 124.652 122.820 -0.015 0.000 1.902 337 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 337 A C 2.260 179.834 177.584 -0.016 0.000 1.181 337 A CA 1.567 53.578 52.037 -0.042 0.000 0.623 337 A CB -0.783 18.199 19.000 -0.029 0.000 0.818 337 A HN 0.610 nan 8.150 nan 0.000 0.443 338 R N -1.079 119.427 120.500 0.011 0.000 2.081 338 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 338 R C 1.899 178.216 176.300 0.028 0.000 1.131 338 R CA 1.603 57.716 56.100 0.022 0.000 0.960 338 R CB -0.317 30.003 30.300 0.033 0.000 0.856 338 R HN 0.416 nan 8.270 nan 0.000 0.436 339 L N 0.390 121.634 121.223 0.036 0.000 2.131 339 L HA -0.007 4.332 4.340 -0.001 0.000 0.206 339 L C 2.285 179.189 176.870 0.057 0.000 1.087 339 L CA 1.466 56.336 54.840 0.049 0.000 0.767 339 L CB -0.280 41.818 42.059 0.065 0.000 0.917 339 L HN 0.207 nan 8.230 nan 0.000 0.441 340 M N -1.112 118.514 119.600 0.043 0.000 2.086 340 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 340 M C 2.099 178.453 176.300 0.089 0.000 1.067 340 M CA 1.767 57.111 55.300 0.073 0.000 1.116 340 M CB -0.677 31.862 32.600 -0.101 0.000 1.348 340 M HN 0.367 nan 8.290 nan 0.000 0.407 341 N N 0.569 119.291 118.700 0.036 0.000 2.149 341 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 341 N C 1.369 176.908 175.510 0.049 0.000 1.019 341 N CA 1.514 54.590 53.050 0.043 0.000 0.857 341 N CB 0.016 38.515 38.487 0.020 0.000 0.997 341 N HN 0.480 nan 8.380 nan 0.000 0.426 342 E N -0.085 120.140 120.200 0.041 0.000 2.216 342 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 342 E C 1.836 178.452 176.600 0.027 0.000 0.988 342 E CA 0.808 57.227 56.400 0.032 0.000 0.834 342 E CB 0.241 29.958 29.700 0.028 0.000 0.772 342 E HN 0.389 nan 8.360 nan 0.000 0.479 343 V N -2.919 117.016 119.914 0.034 0.000 3.541 343 V HA 0.326 4.445 4.120 -0.001 0.000 0.267 343 V C 1.109 177.205 176.094 0.004 0.000 1.213 343 V CA 0.583 62.885 62.300 0.003 0.000 1.149 343 V CB -0.133 31.676 31.823 -0.023 0.000 0.822 343 V HN 0.232 nan 8.190 nan 0.000 0.462 344 G N -0.863 107.973 108.800 0.059 0.000 2.203 344 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.231 344 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.231 344 G C -0.471 174.533 174.900 0.174 0.000 1.058 344 G CA 0.063 45.212 45.100 0.082 0.000 0.781 344 G HN 0.817 nan 8.290 nan 0.000 0.496 345 W N 2.335 123.646 121.300 0.017 0.000 2.342 345 W HA 0.654 5.313 4.660 -0.002 0.000 0.310 345 W C 0.400 176.976 176.519 0.094 0.000 1.128 345 W CA -1.137 56.277 57.345 0.116 0.000 1.322 345 W CB 0.259 29.776 29.460 0.094 0.000 1.251 345 W HN 0.479 nan 8.180 nan 0.000 0.439 346 Q N 0.000 120.127 119.800 0.544 0.000 2.315 346 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 346 Q CA 0.000 55.970 55.803 0.279 0.000 1.022 346 Q CB 0.000 28.849 28.738 0.186 0.000 1.108 346 Q HN 0.000 nan 8.270 nan 0.000 0.481