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 3g0r_1_B DATA FIRST_RESID 3 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGNF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.127 176.094 0.054 0.000 1.182 3 V CA 0.000 62.324 62.300 0.040 0.000 1.235 3 V CB 0.000 31.834 31.823 0.018 0.000 1.184 4 L N 3.810 125.077 121.223 0.072 0.000 2.325 4 L HA 0.620 4.957 4.340 -0.004 0.000 0.279 4 L C 0.081 176.998 176.870 0.078 0.000 1.054 4 L CA -0.540 54.349 54.840 0.082 0.000 0.804 4 L CB 1.898 44.023 42.059 0.110 0.000 1.200 4 L HN 0.574 nan 8.230 nan 0.000 0.436 5 K N 3.482 123.941 120.400 0.099 0.000 2.206 5 K HA 0.641 4.958 4.320 -0.004 0.000 0.264 5 K C -1.232 175.447 176.600 0.132 0.000 0.967 5 K CA -0.402 55.964 56.287 0.132 0.000 0.844 5 K CB 1.150 33.753 32.500 0.171 0.000 1.099 5 K HN 0.442 nan 8.250 nan 0.000 0.441 6 I N 5.553 126.176 120.570 0.089 0.000 2.466 6 I HA 0.356 4.524 4.170 -0.004 0.000 0.289 6 I C -0.712 175.507 176.117 0.170 0.000 1.026 6 I CA -0.957 60.436 61.300 0.155 0.000 1.078 6 I CB 1.670 39.782 38.000 0.187 0.000 1.249 6 I HN 0.432 nan 8.210 nan 0.000 0.429 7 I N 4.156 124.891 120.570 0.274 0.000 2.404 7 I HA 0.334 4.502 4.170 -0.004 0.000 0.293 7 I C 0.124 176.477 176.117 0.392 0.000 0.992 7 I CA -0.314 61.162 61.300 0.294 0.000 1.149 7 I CB 1.729 39.886 38.000 0.261 0.000 1.315 7 I HN 0.504 nan 8.210 nan 0.000 0.446 8 S N 6.585 122.511 115.700 0.377 0.000 2.454 8 S HA 0.613 5.080 4.470 -0.004 0.000 0.306 8 S C -1.646 173.132 174.600 0.297 0.000 1.100 8 S CA -0.367 57.968 58.200 0.224 0.000 1.087 8 S CB 0.997 64.144 63.200 -0.089 0.000 1.019 8 S HN 0.496 nan 8.310 nan 0.000 0.480 9 W N 4.785 126.124 121.300 0.066 0.000 2.900 9 W HA 0.429 5.087 4.660 -0.003 0.000 0.336 9 W C -1.054 175.419 176.519 -0.077 0.000 1.064 9 W CA -1.395 55.963 57.345 0.021 0.000 1.237 9 W CB 0.712 30.203 29.460 0.052 0.000 1.391 9 W HN 0.758 nan 8.180 nan 0.000 0.468 10 N N 4.042 122.784 118.700 0.071 0.000 2.555 10 N HA 0.182 4.920 4.740 -0.004 0.000 0.244 10 N C 0.558 175.751 175.510 -0.528 0.000 1.114 10 N CA 0.039 52.864 53.050 -0.375 0.000 0.963 10 N CB 1.017 39.023 38.487 -0.801 0.000 1.276 10 N HN 0.282 nan 8.380 nan 0.000 0.510 11 V N 3.257 122.733 119.914 -0.731 0.000 2.871 11 V HA -0.084 4.033 4.120 -0.004 0.000 0.256 11 V C 0.737 176.501 176.094 -0.550 0.000 1.082 11 V CA 0.527 62.216 62.300 -1.019 0.000 1.105 11 V CB -1.130 30.154 31.823 -0.898 0.000 0.713 11 V HN 0.992 nan 8.190 nan 0.000 0.473 12 N N 1.158 119.638 118.700 -0.367 0.000 2.650 12 N HA -0.124 4.614 4.740 -0.004 0.000 0.272 12 N C -0.024 175.377 175.510 -0.183 0.000 1.058 12 N CA 1.344 54.277 53.050 -0.195 0.000 0.765 12 N CB -1.262 37.231 38.487 0.011 0.000 0.902 12 N HN 1.000 nan 8.380 nan 0.000 0.551 13 G N 0.487 109.147 108.800 -0.234 0.000 3.238 13 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.684 13 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.684 13 G C 0.507 175.253 174.900 -0.256 0.000 1.156 13 G CA -0.089 44.894 45.100 -0.195 0.000 1.048 13 G HN 0.715 nan 8.290 nan 0.000 0.462 14 L N 2.359 123.421 121.223 -0.269 0.000 2.093 14 L HA 0.136 4.473 4.340 -0.004 0.000 0.208 14 L C 2.706 179.443 176.870 -0.222 0.000 1.085 14 L CA 2.455 57.096 54.840 -0.331 0.000 0.755 14 L CB -0.408 41.479 42.059 -0.286 0.000 0.904 14 L HN 0.635 nan 8.230 nan 0.000 0.435 15 R N -0.360 120.061 120.500 -0.131 0.000 2.075 15 R HA -0.021 4.316 4.340 -0.004 0.000 0.232 15 R C 2.330 178.639 176.300 0.015 0.000 1.126 15 R CA 1.352 57.437 56.100 -0.025 0.000 0.963 15 R CB -0.889 29.395 30.300 -0.027 0.000 0.858 15 R HN 0.487 nan 8.270 nan 0.000 0.435 16 A N 0.388 123.180 122.820 -0.047 0.000 1.877 16 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 16 A C 2.326 179.900 177.584 -0.018 0.000 1.186 16 A CA 1.655 53.671 52.037 -0.035 0.000 0.620 16 A CB -0.745 18.221 19.000 -0.058 0.000 0.822 16 A HN 0.122 nan 8.150 nan 0.000 0.443 17 V N -0.063 119.806 119.914 -0.074 0.000 2.343 17 V HA -0.293 3.824 4.120 -0.004 0.000 0.247 17 V C 2.456 178.641 176.094 0.152 0.000 1.051 17 V CA 2.164 64.448 62.300 -0.026 0.000 1.036 17 V CB -1.067 30.608 31.823 -0.248 0.000 0.654 17 V HN 0.805 nan 8.190 nan 0.000 0.451 18 H N 0.887 119.972 119.070 0.025 0.000 2.289 18 H HA -0.225 4.329 4.556 -0.004 0.000 0.294 18 H C 2.587 177.994 175.328 0.132 0.000 1.095 18 H CA 2.272 58.409 56.048 0.148 0.000 1.256 18 H CB 0.079 29.884 29.762 0.072 0.000 1.359 18 H HN 0.317 nan 8.280 nan 0.000 0.487 19 R N 0.371 120.861 120.500 -0.017 0.000 2.159 19 R HA -0.089 4.249 4.340 -0.004 0.000 0.237 19 R C 2.101 178.384 176.300 -0.028 0.000 1.131 19 R CA 1.285 57.340 56.100 -0.075 0.000 0.982 19 R CB 0.013 30.306 30.300 -0.012 0.000 0.868 19 R HN 0.403 nan 8.270 nan 0.000 0.453 20 K N -0.699 119.723 120.400 0.036 0.000 2.444 20 K HA 0.097 4.414 4.320 -0.004 0.000 0.193 20 K C 0.594 177.260 176.600 0.111 0.000 1.024 20 K CA 0.519 56.847 56.287 0.069 0.000 1.077 20 K CB 0.957 33.510 32.500 0.088 0.000 0.833 20 K HN 0.326 nan 8.250 nan 0.000 0.517 21 G N 1.415 110.291 108.800 0.128 0.000 2.173 21 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.174 21 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.174 21 G C 0.340 175.432 174.900 0.321 0.000 1.025 21 G CA -0.169 45.036 45.100 0.175 0.000 0.706 21 G HN 0.310 nan 8.290 nan 0.000 0.499 22 F N 0.664 120.764 119.950 0.251 0.000 2.087 22 F HA -0.088 4.437 4.527 -0.004 0.000 0.299 22 F C 2.372 178.461 175.800 0.482 0.000 1.100 22 F CA 2.449 60.687 58.000 0.396 0.000 1.226 22 F CB -0.225 38.962 39.000 0.311 0.000 0.983 22 F HN 0.240 nan 8.300 nan 0.000 0.479 23 L N 0.026 121.403 121.223 0.257 0.000 2.083 23 L HA -0.222 4.115 4.340 -0.004 0.000 0.209 23 L C 2.652 179.539 176.870 0.028 0.000 1.083 23 L CA 1.711 56.607 54.840 0.092 0.000 0.752 23 L CB -0.763 41.435 42.059 0.233 0.000 0.899 23 L HN 0.174 nan 8.230 nan 0.000 0.433 24 K N -0.227 120.234 120.400 0.102 0.000 2.001 24 K HA -0.260 4.057 4.320 -0.004 0.000 0.208 24 K C 2.137 178.786 176.600 0.082 0.000 1.048 24 K CA 1.863 58.195 56.287 0.075 0.000 0.932 24 K CB -0.362 32.200 32.500 0.104 0.000 0.715 24 K HN 0.277 nan 8.250 nan 0.000 0.437 25 W N 0.993 122.298 121.300 0.008 0.000 2.325 25 W HA -0.259 4.398 4.660 -0.005 0.000 0.299 25 W C 1.687 178.221 176.519 0.024 0.000 1.215 25 W CA 1.689 59.047 57.345 0.022 0.000 1.244 25 W CB -0.527 28.973 29.460 0.068 0.000 1.140 25 W HN 0.163 nan 8.180 nan 0.000 0.523 26 F N -0.081 119.571 119.950 -0.497 0.000 2.206 26 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 26 F C 1.938 177.417 175.800 -0.536 0.000 1.090 26 F CA 1.066 58.583 58.000 -0.806 0.000 1.323 26 F CB -0.128 38.364 39.000 -0.846 0.000 1.028 26 F HN -0.152 nan 8.300 nan 0.000 0.492 27 M N 0.839 120.219 119.600 -0.366 0.000 2.254 27 M HA -0.118 4.359 4.480 -0.004 0.000 0.265 27 M C 1.766 177.936 176.300 -0.216 0.000 1.066 27 M CA 1.327 56.433 55.300 -0.323 0.000 1.123 27 M CB -0.917 31.552 32.600 -0.218 0.000 1.388 27 M HN 0.149 nan 8.290 nan 0.000 0.425 28 E N -0.861 119.219 120.200 -0.200 0.000 2.204 28 E HA -0.208 4.139 4.350 -0.004 0.000 0.194 28 E C 1.718 178.205 176.600 -0.189 0.000 0.989 28 E CA 1.038 57.345 56.400 -0.154 0.000 0.824 28 E CB 0.010 29.647 29.700 -0.105 0.000 0.756 28 E HN 0.419 nan 8.360 nan 0.000 0.477 29 E N 0.785 120.793 120.200 -0.320 0.000 2.307 29 E HA -0.008 4.340 4.350 -0.004 0.000 0.195 29 E C -0.352 176.184 176.600 -0.108 0.000 0.975 29 E CA 0.225 56.459 56.400 -0.276 0.000 0.878 29 E CB 0.175 29.515 29.700 -0.600 0.000 0.845 29 E HN -0.026 nan 8.360 nan 0.000 0.488 30 K N 0.958 121.303 120.400 -0.092 0.000 3.311 30 K HA -0.177 4.141 4.320 -0.004 0.000 0.270 30 K C -2.392 174.303 176.600 0.159 0.000 0.927 30 K CA 0.664 56.974 56.287 0.039 0.000 0.706 30 K CB -1.594 30.907 32.500 0.001 0.000 1.418 30 K HN 0.322 nan 8.250 nan 0.000 0.459 31 P HA 0.049 nan 4.420 nan 0.000 0.274 31 P C -0.235 177.283 177.300 0.364 0.000 1.237 31 P CA -0.132 63.128 63.100 0.267 0.000 0.793 31 P CB 0.762 32.617 31.700 0.258 0.000 0.977 32 D N 0.024 120.571 120.400 0.246 0.000 2.224 32 D HA 0.058 4.696 4.640 -0.004 0.000 0.205 32 D C 0.332 176.807 176.300 0.290 0.000 0.965 32 D CA 1.292 55.410 54.000 0.197 0.000 0.852 32 D CB -0.082 40.778 40.800 0.101 0.000 0.947 32 D HN 0.348 nan 8.370 nan 0.000 0.494 33 I N 0.513 121.269 120.570 0.311 0.000 2.607 33 I HA 0.259 4.426 4.170 -0.004 0.000 0.290 33 I C -1.558 174.768 176.117 0.349 0.000 1.129 33 I CA -1.047 60.457 61.300 0.340 0.000 1.042 33 I CB 2.717 40.833 38.000 0.193 0.000 1.242 33 I HN -0.219 nan 8.210 nan 0.000 0.421 34 L N 6.986 128.426 121.223 0.362 0.000 2.318 34 L HA 0.575 4.912 4.340 -0.004 0.000 0.277 34 L C -0.868 176.170 176.870 0.280 0.000 1.008 34 L CA -0.024 54.969 54.840 0.256 0.000 0.846 34 L CB 0.876 42.914 42.059 -0.036 0.000 1.220 34 L HN 0.670 nan 8.230 nan 0.000 0.423 35 C N 5.767 125.228 119.300 0.267 0.000 2.347 35 C HA 0.616 5.073 4.460 -0.004 0.000 0.353 35 C C 0.160 175.254 174.990 0.173 0.000 1.273 35 C CA -0.796 58.343 59.018 0.201 0.000 1.861 35 C CB -0.184 27.668 27.740 0.186 0.000 2.420 35 C HN 0.699 nan 8.230 nan 0.000 0.542 36 L N 3.469 124.748 121.223 0.093 0.000 2.342 36 L HA 0.616 4.953 4.340 -0.004 0.000 0.271 36 L C -0.510 176.302 176.870 -0.096 0.000 1.008 36 L CA -0.479 54.368 54.840 0.012 0.000 0.818 36 L CB 1.396 43.447 42.059 -0.012 0.000 1.296 36 L HN 0.571 nan 8.230 nan 0.000 0.427 37 Q N 0.341 120.015 119.800 -0.209 0.000 2.433 37 Q HA 0.365 4.702 4.340 -0.004 0.000 0.279 37 Q C -0.731 174.930 176.000 -0.565 0.000 1.105 37 Q CA -0.856 54.729 55.803 -0.363 0.000 0.815 37 Q CB 1.791 30.309 28.738 -0.367 0.000 1.403 37 Q HN 0.514 nan 8.270 nan 0.000 0.435 38 E N 1.080 120.814 120.200 -0.777 0.000 2.252 38 E HA -0.241 4.107 4.350 -0.004 0.000 0.218 38 E C 0.227 176.572 176.600 -0.425 0.000 1.253 38 E CA 0.362 56.327 56.400 -0.725 0.000 0.705 38 E CB -0.815 28.376 29.700 -0.848 0.000 1.172 38 E HN 0.746 nan 8.360 nan 0.000 0.369 39 I N -1.969 118.411 120.570 -0.316 0.000 2.493 39 I HA -0.100 4.067 4.170 -0.004 0.000 0.254 39 I C 0.886 176.884 176.117 -0.199 0.000 1.160 39 I CA 0.988 62.146 61.300 -0.236 0.000 1.445 39 I CB -0.250 37.669 38.000 -0.135 0.000 1.086 39 I HN 0.160 nan 8.210 nan 0.000 0.433 40 K N 1.633 121.920 120.400 -0.188 0.000 3.257 40 K HA -0.097 4.220 4.320 -0.004 0.000 0.270 40 K C -0.270 176.269 176.600 -0.103 0.000 0.984 40 K CA 0.375 56.585 56.287 -0.129 0.000 0.739 40 K CB -1.616 30.816 32.500 -0.113 0.000 1.351 40 K HN 0.783 nan 8.250 nan 0.000 0.463 41 A N -0.793 121.965 122.820 -0.104 0.000 2.581 41 A HA 0.720 5.038 4.320 -0.004 0.000 0.294 41 A C -1.519 175.989 177.584 -0.127 0.000 1.035 41 A CA -0.262 51.704 52.037 -0.118 0.000 0.684 41 A CB 1.177 20.085 19.000 -0.153 0.000 1.282 41 A HN 0.468 nan 8.150 nan 0.000 0.417 42 A N 1.634 124.367 122.820 -0.145 0.000 2.320 42 A HA 0.870 5.187 4.320 -0.004 0.000 0.334 42 A C -1.925 175.486 177.584 -0.289 0.000 1.147 42 A CA -1.875 50.064 52.037 -0.163 0.000 0.820 42 A CB 0.593 19.531 19.000 -0.102 0.000 1.218 42 A HN 0.443 nan 8.150 nan 0.000 0.482 43 P HA -0.189 nan 4.420 nan 0.000 0.217 43 P C 0.655 177.745 177.300 -0.351 0.000 1.151 43 P CA 1.607 64.346 63.100 -0.601 0.000 0.849 43 P CB 0.186 31.619 31.700 -0.445 0.000 0.787 44 E N -0.596 119.478 120.200 -0.210 0.000 2.333 44 E HA -0.168 4.179 4.350 -0.004 0.000 0.198 44 E C 1.767 178.291 176.600 -0.126 0.000 1.007 44 E CA 0.931 57.250 56.400 -0.134 0.000 0.845 44 E CB -0.714 28.933 29.700 -0.088 0.000 0.766 44 E HN 0.487 nan 8.360 nan 0.000 0.507 45 Q N -0.235 119.473 119.800 -0.153 0.000 2.360 45 Q HA 0.169 4.506 4.340 -0.004 0.000 0.202 45 Q C -0.095 175.821 176.000 -0.140 0.000 0.915 45 Q CA 0.062 55.790 55.803 -0.124 0.000 0.943 45 Q CB 0.422 29.091 28.738 -0.114 0.000 1.064 45 Q HN 0.256 nan 8.270 nan 0.000 0.511 46 L N 2.882 123.986 121.223 -0.198 0.000 2.307 46 L HA 0.398 4.736 4.340 -0.004 0.000 0.282 46 L C -2.073 174.705 176.870 -0.153 0.000 1.051 46 L CA -2.297 52.413 54.840 -0.216 0.000 0.804 46 L CB 0.612 42.466 42.059 -0.342 0.000 1.197 46 L HN -0.098 nan 8.230 nan 0.000 0.431 47 P HA 0.047 nan 4.420 nan 0.000 0.269 47 P C 0.276 177.553 177.300 -0.038 0.000 1.215 47 P CA -0.323 62.740 63.100 -0.062 0.000 0.780 47 P CB 0.879 32.559 31.700 -0.033 0.000 0.898 48 R N 2.419 122.939 120.500 0.033 0.000 2.117 48 R HA -0.212 4.126 4.340 -0.004 0.000 0.243 48 R C 2.048 178.441 176.300 0.155 0.000 1.143 48 R CA 2.349 58.519 56.100 0.118 0.000 0.968 48 R CB -0.273 30.111 30.300 0.140 0.000 0.863 48 R HN 0.527 nan 8.270 nan 0.000 0.444 49 K N -0.420 120.052 120.400 0.120 0.000 2.442 49 K HA -0.097 4.220 4.320 -0.004 0.000 0.198 49 K C 1.730 178.420 176.600 0.151 0.000 1.042 49 K CA 1.157 57.535 56.287 0.151 0.000 0.958 49 K CB -0.016 32.580 32.500 0.160 0.000 0.766 49 K HN 0.251 nan 8.250 nan 0.000 0.474 50 L N 0.434 121.695 121.223 0.064 0.000 2.253 50 L HA 0.119 4.456 4.340 -0.004 0.000 0.205 50 L C 2.420 179.460 176.870 0.283 0.000 1.078 50 L CA 0.333 55.248 54.840 0.123 0.000 0.805 50 L CB -0.012 41.986 42.059 -0.101 0.000 0.963 50 L HN 0.174 nan 8.230 nan 0.000 0.459 51 R N -0.730 119.812 120.500 0.070 0.000 2.148 51 R HA -0.040 4.297 4.340 -0.004 0.000 0.227 51 R C -0.035 176.146 176.300 -0.198 0.000 1.103 51 R CA 0.793 56.856 56.100 -0.061 0.000 0.983 51 R CB -0.073 29.953 30.300 -0.457 0.000 0.874 51 R HN 0.368 nan 8.270 nan 0.000 0.451 52 H N -0.141 119.098 119.070 0.282 0.000 2.953 52 H HA 0.254 4.806 4.556 -0.005 0.000 0.290 52 H C -1.003 174.466 175.328 0.234 0.000 1.113 52 H CA -0.546 55.642 56.048 0.234 0.000 1.454 52 H CB 1.352 31.200 29.762 0.143 0.000 1.525 52 H HN -0.200 nan 8.280 nan 0.000 0.505 53 V N 2.779 122.918 119.914 0.376 0.000 2.370 53 V HA 0.010 4.127 4.120 -0.004 0.000 0.279 53 V C 0.743 176.997 176.094 0.265 0.000 1.029 53 V CA -0.784 61.670 62.300 0.256 0.000 0.870 53 V CB 1.512 33.423 31.823 0.147 0.000 0.984 53 V HN 0.639 nan 8.190 nan 0.000 0.451 54 E N 4.027 124.329 120.200 0.171 0.000 2.868 54 E HA 0.214 4.561 4.350 -0.004 0.000 0.246 54 E C 1.188 177.883 176.600 0.157 0.000 0.962 54 E CA 1.541 58.020 56.400 0.132 0.000 0.955 54 E CB -0.241 29.501 29.700 0.069 0.000 0.903 54 E HN 1.020 nan 8.360 nan 0.000 0.524 55 G N 3.180 112.053 108.800 0.121 0.000 2.179 55 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.220 55 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.220 55 G C -0.504 174.320 174.900 -0.126 0.000 0.990 55 G CA 0.090 45.181 45.100 -0.014 0.000 0.646 55 G HN 0.478 nan 8.290 nan 0.000 0.517 56 Y N 0.303 120.686 120.300 0.138 0.000 2.457 56 Y HA 0.702 5.249 4.550 -0.005 0.000 0.343 56 Y C 0.517 176.556 175.900 0.232 0.000 0.994 56 Y CA -1.258 56.984 58.100 0.238 0.000 1.031 56 Y CB 1.276 39.962 38.460 0.377 0.000 1.246 56 Y HN -0.036 nan 8.280 nan 0.000 0.449 57 R N 1.685 122.394 120.500 0.349 0.000 2.390 57 R HA 0.419 4.756 4.340 -0.004 0.000 0.291 57 R C -0.389 175.931 176.300 0.034 0.000 1.070 57 R CA -0.308 55.877 56.100 0.141 0.000 1.014 57 R CB 1.354 31.736 30.300 0.137 0.000 1.007 57 R HN 0.801 nan 8.270 nan 0.000 0.466 58 S N 2.032 117.521 115.700 -0.353 0.000 2.537 58 S HA 0.737 5.204 4.470 -0.004 0.000 0.301 58 S C -0.673 173.280 174.600 -1.078 0.000 1.092 58 S CA -0.747 57.049 58.200 -0.674 0.000 1.048 58 S CB 1.121 63.926 63.200 -0.659 0.000 1.053 58 S HN 0.386 nan 8.310 nan 0.000 0.501 59 F N 1.300 120.812 119.950 -0.730 0.000 2.562 59 F HA 0.566 5.090 4.527 -0.006 0.000 0.319 59 F C -1.059 174.335 175.800 -0.678 0.000 1.154 59 F CA -0.905 56.812 58.000 -0.473 0.000 0.931 59 F CB 1.358 40.218 39.000 -0.233 0.000 1.198 59 F HN 0.532 nan 8.300 nan 0.000 0.444 60 F N 0.863 120.796 119.950 -0.027 0.000 2.495 60 F HA 0.618 5.142 4.527 -0.006 0.000 0.327 60 F C 0.202 175.980 175.800 -0.035 0.000 1.103 60 F CA -0.858 57.098 58.000 -0.073 0.000 0.949 60 F CB 2.305 41.235 39.000 -0.116 0.000 1.142 60 F HN 0.222 nan 8.300 nan 0.000 0.457 61 T N 4.075 118.699 114.554 0.118 0.000 3.241 61 T HA 0.278 4.625 4.350 -0.004 0.000 0.387 61 T C -2.745 171.972 174.700 0.029 0.000 1.451 61 T CA -1.333 60.797 62.100 0.050 0.000 1.363 61 T CB 0.539 69.407 68.868 0.000 0.000 1.074 61 T HN 0.193 nan 8.240 nan 0.000 0.598 62 P HA 0.475 nan 4.420 nan 0.000 0.276 62 P C -0.257 177.047 177.300 0.007 0.000 1.244 62 P CA -0.496 62.605 63.100 0.003 0.000 0.801 62 P CB 0.773 32.465 31.700 -0.012 0.000 1.006 63 A N 1.595 124.424 122.820 0.015 0.000 2.366 63 A HA 0.067 4.384 4.320 -0.004 0.000 0.249 63 A C 1.492 179.110 177.584 0.057 0.000 1.084 63 A CA -0.134 51.941 52.037 0.063 0.000 0.794 63 A CB -0.450 18.642 19.000 0.154 0.000 1.034 63 A HN 0.630 nan 8.150 nan 0.000 0.491 64 E N -0.240 119.994 120.200 0.056 0.000 2.153 64 E HA -0.153 4.194 4.350 -0.004 0.000 0.194 64 E C 0.950 177.567 176.600 0.027 0.000 0.988 64 E CA 0.926 57.342 56.400 0.027 0.000 0.811 64 E CB 0.031 29.737 29.700 0.010 0.000 0.746 64 E HN 0.568 nan 8.360 nan 0.000 0.466 65 R N 1.788 122.325 120.500 0.061 0.000 2.267 65 R HA 0.041 4.378 4.340 -0.004 0.000 0.319 65 R C -0.844 175.506 176.300 0.083 0.000 1.067 65 R CA -0.513 55.614 56.100 0.046 0.000 0.936 65 R CB 0.421 30.709 30.300 -0.020 0.000 1.006 65 R HN -0.316 nan 8.270 nan 0.000 0.452 66 K N 3.278 123.696 120.400 0.030 0.000 2.524 66 K HA 0.112 4.429 4.320 -0.004 0.000 0.279 66 K C 1.165 177.791 176.600 0.043 0.000 0.993 66 K CA 1.108 57.406 56.287 0.018 0.000 1.030 66 K CB 0.288 32.785 32.500 -0.007 0.000 0.891 66 K HN 0.866 nan 8.250 nan 0.000 0.488 67 G N 1.029 109.844 108.800 0.025 0.000 2.175 67 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.265 67 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.265 67 G C -0.526 174.424 174.900 0.084 0.000 0.979 67 G CA 0.659 45.774 45.100 0.025 0.000 0.663 67 G HN 0.586 nan 8.290 nan 0.000 0.533 68 Y N 0.635 120.909 120.300 -0.043 0.000 2.352 68 Y HA 0.558 5.105 4.550 -0.006 0.000 0.339 68 Y C 0.868 176.758 175.900 -0.016 0.000 0.992 68 Y CA 0.296 58.379 58.100 -0.028 0.000 1.100 68 Y CB 1.650 40.093 38.460 -0.029 0.000 1.192 68 Y HN 1.045 nan 8.280 nan 0.000 0.458 69 S N 3.581 118.885 115.700 -0.659 0.000 3.762 69 S HA -0.056 4.411 4.470 -0.004 0.000 0.627 69 S C 0.146 174.577 174.600 -0.282 0.000 2.389 69 S CA 2.026 59.906 58.200 -0.532 0.000 3.978 69 S CB -1.871 60.899 63.200 -0.717 0.000 0.234 69 S HN 2.756 nan 8.310 nan 0.000 0.960 70 G N -0.641 108.064 108.800 -0.159 0.000 2.777 70 G HA2 0.366 4.323 3.960 -0.004 0.000 0.686 70 G HA3 0.366 4.323 3.960 -0.004 0.000 0.686 70 G C -0.262 174.563 174.900 -0.124 0.000 1.177 70 G CA -0.023 45.015 45.100 -0.104 0.000 0.775 70 G HN 2.076 nan 8.290 nan 0.000 0.613 71 V N -0.326 119.547 119.914 -0.068 0.000 2.960 71 V HA 1.076 5.194 4.120 -0.004 0.000 0.315 71 V C 0.482 176.551 176.094 -0.042 0.000 1.087 71 V CA -0.160 62.096 62.300 -0.074 0.000 0.982 71 V CB 1.695 33.483 31.823 -0.059 0.000 1.039 71 V HN 2.757 nan 8.190 nan 0.000 0.437 72 A N 3.797 126.574 122.820 -0.071 0.000 2.539 72 A HA 0.927 5.244 4.320 -0.004 0.000 0.296 72 A C -0.915 176.584 177.584 -0.143 0.000 1.073 72 A CA -0.700 51.231 52.037 -0.177 0.000 0.700 72 A CB 2.226 21.084 19.000 -0.238 0.000 1.296 72 A HN 1.312 nan 8.150 nan 0.000 0.405 73 M N 1.555 121.016 119.600 -0.232 0.000 2.267 73 M HA 0.597 5.074 4.480 -0.004 0.000 0.289 73 M C -2.229 174.015 176.300 -0.093 0.000 1.043 73 M CA -0.344 54.946 55.300 -0.017 0.000 0.928 73 M CB 1.486 34.148 32.600 0.103 0.000 1.613 73 M HN 0.744 nan 8.290 nan 0.000 0.450 74 Y N 1.639 122.042 120.300 0.173 0.000 2.387 74 Y HA 0.660 5.208 4.550 -0.003 0.000 0.336 74 Y C 0.161 176.381 175.900 0.533 0.000 1.067 74 Y CA -0.353 57.925 58.100 0.297 0.000 1.114 74 Y CB 2.297 40.857 38.460 0.165 0.000 1.208 74 Y HN 0.571 nan 8.280 nan 0.000 0.458 75 T N 2.671 117.720 114.554 0.825 0.000 3.237 75 T HA 0.219 4.567 4.350 -0.004 0.000 0.319 75 T C 0.317 175.274 174.700 0.428 0.000 1.037 75 T CA -0.775 61.709 62.100 0.641 0.000 1.048 75 T CB 0.752 69.999 68.868 0.632 0.000 1.081 75 T HN 0.764 nan 8.240 nan 0.000 0.455 76 K N 2.052 122.529 120.400 0.128 0.000 2.147 76 K HA 0.072 4.389 4.320 -0.004 0.000 0.205 76 K C 0.431 177.065 176.600 0.057 0.000 1.049 76 K CA 0.982 57.184 56.287 -0.142 0.000 0.936 76 K CB 0.228 32.569 32.500 -0.265 0.000 0.722 76 K HN 0.350 nan 8.250 nan 0.000 0.446 77 V N 3.380 123.397 119.914 0.173 0.000 2.378 77 V HA 0.189 4.306 4.120 -0.004 0.000 0.288 77 V C -2.398 173.916 176.094 0.366 0.000 1.016 77 V CA -2.272 60.159 62.300 0.219 0.000 0.840 77 V CB 1.436 33.369 31.823 0.183 0.000 0.994 77 V HN 0.060 nan 8.190 nan 0.000 0.431 78 P HA 0.187 nan 4.420 nan 0.000 0.266 78 P C -2.541 174.793 177.300 0.058 0.000 1.195 78 P CA -0.955 62.313 63.100 0.280 0.000 0.768 78 P CB -0.020 31.834 31.700 0.256 0.000 0.838 79 P HA 0.095 nan 4.420 nan 0.000 0.274 79 P C 0.543 177.608 177.300 -0.391 0.000 1.256 79 P CA -0.135 62.495 63.100 -0.784 0.000 0.795 79 P CB 0.475 31.430 31.700 -1.242 0.000 1.038 80 S N -0.650 114.838 115.700 -0.353 0.000 2.395 80 S HA 0.000 4.468 4.470 -0.004 0.000 0.225 80 S C 1.159 175.647 174.600 -0.187 0.000 1.027 80 S CA 0.901 58.983 58.200 -0.196 0.000 0.965 80 S CB -0.396 62.711 63.200 -0.154 0.000 0.812 80 S HN 0.793 nan 8.310 nan 0.000 0.482 81 S N -0.071 115.476 115.700 -0.255 0.000 2.697 81 S HA 0.778 5.245 4.470 -0.004 0.000 0.289 81 S C -1.387 173.024 174.600 -0.316 0.000 1.149 81 S CA -0.962 57.104 58.200 -0.223 0.000 0.850 81 S CB 1.910 65.018 63.200 -0.154 0.000 1.151 81 S HN 0.200 nan 8.310 nan 0.000 0.491 82 L N 0.921 121.990 121.223 -0.256 0.000 2.541 82 L HA 0.632 4.969 4.340 -0.004 0.000 0.266 82 L C -0.699 176.064 176.870 -0.178 0.000 0.966 82 L CA -0.350 54.322 54.840 -0.281 0.000 0.871 82 L CB 1.770 43.602 42.059 -0.379 0.000 1.232 82 L HN 0.924 nan 8.230 nan 0.000 0.408 83 R N 3.001 123.396 120.500 -0.175 0.000 2.474 83 R HA 0.469 4.807 4.340 -0.004 0.000 0.295 83 R C -0.135 176.081 176.300 -0.141 0.000 0.980 83 R CA -0.224 55.796 56.100 -0.133 0.000 0.934 83 R CB 1.210 31.439 30.300 -0.118 0.000 1.101 83 R HN 0.773 nan 8.270 nan 0.000 0.469 84 E N 1.680 121.811 120.200 -0.116 0.000 2.603 84 E HA 0.236 4.583 4.350 -0.004 0.000 0.211 84 E C -0.324 176.176 176.600 -0.167 0.000 0.995 84 E CA -0.322 56.002 56.400 -0.126 0.000 0.990 84 E CB 1.667 31.320 29.700 -0.078 0.000 1.036 84 E HN 0.784 nan 8.360 nan 0.000 0.475 85 G N -0.467 108.225 108.800 -0.180 0.000 2.677 85 G HA2 0.290 4.248 3.960 -0.004 0.000 0.291 85 G HA3 0.290 4.248 3.960 -0.004 0.000 0.291 85 G C -0.457 174.362 174.900 -0.135 0.000 1.435 85 G CA -0.821 44.137 45.100 -0.235 0.000 0.826 85 G HN 0.096 nan 8.290 nan 0.000 0.491 86 F N 0.619 120.550 119.950 -0.032 0.000 2.780 86 F HA 0.267 4.792 4.527 -0.003 0.000 0.299 86 F C 2.064 177.858 175.800 -0.010 0.000 1.146 86 F CA 0.545 58.524 58.000 -0.034 0.000 1.428 86 F CB 0.637 39.591 39.000 -0.077 0.000 1.115 86 F HN 0.851 nan 8.300 nan 0.000 0.583 87 G N 1.085 109.961 108.800 0.127 0.000 2.142 87 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.225 87 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.225 87 G C -0.517 174.429 174.900 0.076 0.000 1.015 87 G CA -0.115 45.031 45.100 0.076 0.000 0.716 87 G HN 0.163 nan 8.290 nan 0.000 0.508 88 V N 0.221 120.192 119.914 0.094 0.000 2.488 88 V HA 0.355 4.472 4.120 -0.004 0.000 0.293 88 V C 1.240 177.312 176.094 -0.037 0.000 1.027 88 V CA 0.105 62.428 62.300 0.037 0.000 0.862 88 V CB 1.587 33.486 31.823 0.127 0.000 1.008 88 V HN 0.436 nan 8.190 nan 0.000 0.428 89 E N 4.720 124.879 120.200 -0.068 0.000 2.097 89 E HA -0.256 4.092 4.350 -0.004 0.000 0.196 89 E C 2.103 178.663 176.600 -0.066 0.000 1.000 89 E CA 2.101 58.468 56.400 -0.056 0.000 0.804 89 E CB 0.191 29.860 29.700 -0.051 0.000 0.740 89 E HN 0.759 nan 8.360 nan 0.000 0.454 90 R N -0.638 119.759 120.500 -0.171 0.000 2.189 90 R HA -0.083 4.254 4.340 -0.004 0.000 0.218 90 R C 1.706 178.055 176.300 0.082 0.000 1.074 90 R CA 1.382 57.409 56.100 -0.122 0.000 0.991 90 R CB -0.419 29.758 30.300 -0.206 0.000 0.883 90 R HN 0.208 nan 8.270 nan 0.000 0.457 91 F N 0.594 120.640 119.950 0.159 0.000 2.698 91 F HA 0.156 4.681 4.527 -0.003 0.000 0.295 91 F C 1.005 176.834 175.800 0.048 0.000 1.124 91 F CA -0.317 57.777 58.000 0.156 0.000 1.426 91 F CB 0.417 39.384 39.000 -0.054 0.000 1.120 91 F HN -0.002 nan 8.300 nan 0.000 0.583 92 D N -0.909 119.566 120.400 0.126 0.000 2.379 92 D HA -0.010 4.628 4.640 -0.004 0.000 0.208 92 D C 1.907 178.216 176.300 0.014 0.000 1.065 92 D CA 0.902 54.902 54.000 -0.000 0.000 0.848 92 D CB -0.008 40.777 40.800 -0.026 0.000 0.949 92 D HN 0.183 nan 8.370 nan 0.000 0.509 93 T N -2.871 111.718 114.554 0.057 0.000 3.054 93 T HA 0.180 4.527 4.350 -0.004 0.000 0.255 93 T C 1.118 175.860 174.700 0.069 0.000 1.035 93 T CA -0.189 61.936 62.100 0.042 0.000 0.941 93 T CB 0.203 69.086 68.868 0.025 0.000 1.026 93 T HN -0.055 nan 8.240 nan 0.000 0.533 94 E N 1.328 121.593 120.200 0.109 0.000 2.437 94 E HA 0.303 4.650 4.350 -0.004 0.000 0.189 94 E C 1.084 177.718 176.600 0.057 0.000 1.054 94 E CA -0.163 56.317 56.400 0.133 0.000 0.874 94 E CB -0.064 29.749 29.700 0.189 0.000 1.011 94 E HN 0.671 nan 8.360 nan 0.000 0.474 95 G N 2.405 111.220 108.800 0.025 0.000 2.295 95 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.287 95 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.287 95 G C 0.706 175.593 174.900 -0.021 0.000 1.055 95 G CA 0.479 45.574 45.100 -0.009 0.000 0.922 95 G HN 0.295 nan 8.290 nan 0.000 0.503 96 R N -1.235 119.244 120.500 -0.034 0.000 2.279 96 R HA 0.353 4.690 4.340 -0.004 0.000 0.195 96 R C 0.783 177.020 176.300 -0.105 0.000 0.905 96 R CA 0.415 56.475 56.100 -0.067 0.000 1.044 96 R CB 0.677 30.907 30.300 -0.117 0.000 1.056 96 R HN 0.485 nan 8.270 nan 0.000 0.535 97 I N 1.305 121.788 120.570 -0.145 0.000 2.418 97 I HA 0.227 4.395 4.170 -0.004 0.000 0.287 97 I C -0.769 175.255 176.117 -0.155 0.000 1.008 97 I CA -0.431 60.737 61.300 -0.219 0.000 1.104 97 I CB 2.026 39.734 38.000 -0.486 0.000 1.264 97 I HN -0.130 nan 8.210 nan 0.000 0.438 98 Q N 6.609 126.341 119.800 -0.113 0.000 2.321 98 Q HA 0.647 4.984 4.340 -0.004 0.000 0.270 98 Q C -1.195 174.716 176.000 -0.149 0.000 1.032 98 Q CA -0.619 55.114 55.803 -0.115 0.000 0.784 98 Q CB 3.232 31.925 28.738 -0.074 0.000 1.264 98 Q HN 0.560 nan 8.270 nan 0.000 0.448 99 I N 2.059 122.490 120.570 -0.231 0.000 2.466 99 I HA 0.482 4.649 4.170 -0.004 0.000 0.279 99 I C -0.574 175.378 176.117 -0.275 0.000 1.033 99 I CA -0.542 60.545 61.300 -0.356 0.000 1.123 99 I CB 1.615 39.293 38.000 -0.538 0.000 1.237 99 I HN 0.504 nan 8.210 nan 0.000 0.460 100 A N 4.190 126.885 122.820 -0.208 0.000 2.276 100 A HA 0.440 4.757 4.320 -0.004 0.000 0.316 100 A C -0.580 176.788 177.584 -0.359 0.000 1.229 100 A CA -0.469 51.362 52.037 -0.343 0.000 0.851 100 A CB 0.653 19.450 19.000 -0.338 0.000 1.165 100 A HN 0.605 nan 8.150 nan 0.000 0.513 101 D N 2.368 122.491 120.400 -0.463 0.000 2.339 101 D HA 0.324 4.961 4.640 -0.004 0.000 0.241 101 D C -0.527 175.426 176.300 -0.579 0.000 1.183 101 D CA 0.046 53.825 54.000 -0.368 0.000 0.859 101 D CB 0.168 40.822 40.800 -0.243 0.000 1.067 101 D HN 0.402 nan 8.370 nan 0.000 0.484 102 F N 2.262 121.998 119.950 -0.356 0.000 2.647 102 F HA 0.101 4.626 4.527 -0.003 0.000 0.300 102 F C 1.309 176.872 175.800 -0.395 0.000 1.106 102 F CA -0.456 57.273 58.000 -0.453 0.000 1.313 102 F CB 0.408 38.947 39.000 -0.769 0.000 1.007 102 F HN 0.269 nan 8.300 nan 0.000 0.536 103 D N -0.930 119.376 120.400 -0.157 0.000 3.322 103 D HA -0.268 4.369 4.640 -0.004 0.000 0.190 103 D C 0.959 177.245 176.300 -0.023 0.000 1.485 103 D CA 1.971 55.931 54.000 -0.067 0.000 2.184 103 D CB -0.985 39.800 40.800 -0.024 0.000 1.315 103 D HN 0.274 nan 8.370 nan 0.000 0.435 104 D N 0.310 120.679 120.400 -0.052 0.000 2.355 104 D HA 0.157 4.794 4.640 -0.004 0.000 0.218 104 D C 0.788 177.275 176.300 0.312 0.000 1.004 104 D CA 0.771 54.865 54.000 0.157 0.000 0.880 104 D CB 0.273 41.250 40.800 0.296 0.000 0.911 104 D HN 0.467 nan 8.370 nan 0.000 0.528 105 F N -2.137 117.894 119.950 0.135 0.000 2.829 105 F HA 0.347 4.871 4.527 -0.004 0.000 0.319 105 F C -1.862 174.019 175.800 0.135 0.000 1.153 105 F CA -1.396 56.630 58.000 0.042 0.000 0.912 105 F CB 0.591 39.518 39.000 -0.121 0.000 1.292 105 F HN -0.418 nan 8.300 nan 0.000 0.447 106 L N 2.437 123.876 121.223 0.360 0.000 2.307 106 L HA 0.613 4.950 4.340 -0.004 0.000 0.282 106 L C -0.946 176.279 176.870 0.593 0.000 1.051 106 L CA -1.078 53.965 54.840 0.339 0.000 0.804 106 L CB 1.610 43.843 42.059 0.289 0.000 1.197 106 L HN 0.634 nan 8.230 nan 0.000 0.431 107 L N 3.570 125.113 121.223 0.532 0.000 2.280 107 L HA 0.400 4.738 4.340 -0.004 0.000 0.287 107 L C -1.089 176.005 176.870 0.373 0.000 1.023 107 L CA -0.022 55.167 54.840 0.582 0.000 0.819 107 L CB 0.616 43.101 42.059 0.710 0.000 1.212 107 L HN 0.231 nan 8.230 nan 0.000 0.420 108 Y N 3.936 124.425 120.300 0.315 0.000 2.383 108 Y HA 0.361 4.909 4.550 -0.003 0.000 0.344 108 Y C 0.372 176.394 175.900 0.204 0.000 0.986 108 Y CA -0.262 57.998 58.100 0.265 0.000 1.175 108 Y CB 0.730 39.410 38.460 0.367 0.000 1.152 108 Y HN 0.614 nan 8.280 nan 0.000 0.511 109 N N 4.688 123.518 118.700 0.217 0.000 2.511 109 N HA 0.360 5.098 4.740 -0.004 0.000 0.249 109 N C -1.747 173.776 175.510 0.022 0.000 0.971 109 N CA -0.299 52.823 53.050 0.120 0.000 0.938 109 N CB 0.280 38.824 38.487 0.095 0.000 1.131 109 N HN 0.361 nan 8.380 nan 0.000 0.505 110 I N 3.111 123.655 120.570 -0.043 0.000 2.498 110 I HA 0.227 4.395 4.170 -0.004 0.000 0.290 110 I C -0.925 175.057 176.117 -0.226 0.000 1.032 110 I CA -0.886 60.253 61.300 -0.268 0.000 1.073 110 I CB 1.000 38.565 38.000 -0.724 0.000 1.251 110 I HN 0.445 nan 8.210 nan 0.000 0.426 111 Y N 6.916 126.977 120.300 -0.399 0.000 2.504 111 Y HA 0.498 5.045 4.550 -0.005 0.000 0.339 111 Y C -0.966 174.592 175.900 -0.570 0.000 0.974 111 Y CA -1.495 56.383 58.100 -0.369 0.000 1.232 111 Y CB 0.342 38.615 38.460 -0.312 0.000 1.108 111 Y HN 0.301 nan 8.280 nan 0.000 0.509 112 F N 7.493 127.086 119.950 -0.594 0.000 2.399 112 F HA 0.388 4.913 4.527 -0.003 0.000 0.342 112 F C -1.739 173.441 175.800 -1.034 0.000 1.106 112 F CA -2.160 55.298 58.000 -0.904 0.000 1.196 112 F CB 0.392 39.047 39.000 -0.574 0.000 1.163 112 F HN 0.469 nan 8.300 nan 0.000 0.547 113 P HA -0.041 nan 4.420 nan 0.000 0.265 113 P C -0.716 176.333 177.300 -0.417 0.000 1.193 113 P CA -0.121 62.595 63.100 -0.640 0.000 0.765 113 P CB 0.396 31.870 31.700 -0.376 0.000 0.823 114 N N 1.947 120.456 118.700 -0.319 0.000 2.454 114 N HA 0.124 4.861 4.740 -0.004 0.000 0.260 114 N C 1.181 176.596 175.510 -0.158 0.000 1.218 114 N CA 0.568 53.496 53.050 -0.202 0.000 0.904 114 N CB 0.048 38.455 38.487 -0.134 0.000 1.065 114 N HN 0.479 nan 8.380 nan 0.000 0.462 115 G N 2.610 111.324 108.800 -0.144 0.000 3.192 115 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.239 115 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.239 115 G C 1.008 175.871 174.900 -0.063 0.000 1.084 115 G CA -0.277 44.765 45.100 -0.096 0.000 0.784 115 G HN 0.612 nan 8.290 nan 0.000 0.540 116 K N -0.235 120.121 120.400 -0.074 0.000 2.228 116 K HA 0.107 4.424 4.320 -0.004 0.000 0.202 116 K C 2.245 178.827 176.600 -0.030 0.000 1.051 116 K CA 0.368 56.626 56.287 -0.049 0.000 0.960 116 K CB -0.036 32.419 32.500 -0.075 0.000 0.743 116 K HN 0.229 nan 8.250 nan 0.000 0.458 117 M N 0.618 120.196 119.600 -0.037 0.000 2.082 117 M HA -0.177 4.300 4.480 -0.004 0.000 0.258 117 M C 0.549 176.836 176.300 -0.022 0.000 1.071 117 M CA 1.682 56.965 55.300 -0.029 0.000 1.103 117 M CB 0.037 32.614 32.600 -0.039 0.000 1.307 117 M HN 0.093 nan 8.290 nan 0.000 0.409 118 S N -2.610 113.076 115.700 -0.024 0.000 2.688 118 S HA 0.391 4.858 4.470 -0.004 0.000 0.275 118 S C 0.323 174.919 174.600 -0.008 0.000 1.175 118 S CA -0.974 57.216 58.200 -0.016 0.000 0.818 118 S CB 0.835 64.019 63.200 -0.026 0.000 1.157 118 S HN 0.223 nan 8.310 nan 0.000 0.482 119 E N 0.816 121.016 120.200 -0.001 0.000 2.204 119 E HA -0.079 4.268 4.350 -0.004 0.000 0.194 119 E C 1.621 178.229 176.600 0.013 0.000 0.989 119 E CA 0.814 57.218 56.400 0.008 0.000 0.824 119 E CB -0.207 29.499 29.700 0.010 0.000 0.756 119 E HN 0.726 nan 8.360 nan 0.000 0.477 120 E N 0.767 120.970 120.200 0.004 0.000 2.051 120 E HA -0.174 4.173 4.350 -0.004 0.000 0.192 120 E C 1.831 178.452 176.600 0.035 0.000 0.991 120 E CA 0.853 57.259 56.400 0.009 0.000 0.799 120 E CB 0.247 29.934 29.700 -0.021 0.000 0.748 120 E HN 0.029 nan 8.360 nan 0.000 0.449 121 R N 0.411 120.916 120.500 0.008 0.000 2.127 121 R HA 0.036 4.373 4.340 -0.004 0.000 0.217 121 R C 2.355 178.685 176.300 0.050 0.000 1.074 121 R CA 0.077 56.192 56.100 0.026 0.000 0.991 121 R CB -0.799 29.474 30.300 -0.046 0.000 0.895 121 R HN 0.296 nan 8.270 nan 0.000 0.450 122 L N 1.504 122.732 121.223 0.008 0.000 2.017 122 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 122 L C 2.281 179.145 176.870 -0.009 0.000 1.073 122 L CA 1.764 56.593 54.840 -0.020 0.000 0.745 122 L CB -0.368 41.685 42.059 -0.009 0.000 0.894 122 L HN 0.105 nan 8.230 nan 0.000 0.432 123 K N -0.939 119.481 120.400 0.033 0.000 2.103 123 K HA -0.304 4.013 4.320 -0.004 0.000 0.207 123 K C 2.157 178.814 176.600 0.095 0.000 1.048 123 K CA 2.097 58.417 56.287 0.055 0.000 0.930 123 K CB -0.527 32.013 32.500 0.068 0.000 0.716 123 K HN 0.373 nan 8.250 nan 0.000 0.444 124 Y N 1.298 121.604 120.300 0.010 0.000 2.184 124 Y HA -0.145 4.402 4.550 -0.006 0.000 0.290 124 Y C 2.235 178.138 175.900 0.005 0.000 1.129 124 Y CA 2.034 60.191 58.100 0.094 0.000 1.144 124 Y CB -0.176 38.330 38.460 0.077 0.000 0.995 124 Y HN 0.042 nan 8.280 nan 0.000 0.513 125 K N 0.410 120.765 120.400 -0.075 0.000 2.034 125 K HA -0.241 4.076 4.320 -0.004 0.000 0.214 125 K C 1.915 178.156 176.600 -0.598 0.000 1.051 125 K CA 2.474 58.518 56.287 -0.406 0.000 0.931 125 K CB -0.544 31.717 32.500 -0.398 0.000 0.715 125 K HN 0.484 nan 8.250 nan 0.000 0.446 126 L N 0.565 121.560 121.223 -0.381 0.000 2.093 126 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 126 L C 2.330 179.059 176.870 -0.234 0.000 1.085 126 L CA 1.323 55.987 54.840 -0.293 0.000 0.755 126 L CB -0.346 41.656 42.059 -0.096 0.000 0.904 126 L HN 0.289 nan 8.230 nan 0.000 0.435 127 E N -0.578 119.520 120.200 -0.169 0.000 2.285 127 E HA -0.173 4.174 4.350 -0.004 0.000 0.194 127 E C 1.969 178.275 176.600 -0.489 0.000 0.997 127 E CA 0.714 57.052 56.400 -0.103 0.000 0.845 127 E CB -0.004 29.799 29.700 0.172 0.000 0.782 127 E HN 0.384 nan 8.360 nan 0.000 0.491 128 F N 0.833 120.193 119.950 -0.983 0.000 2.084 128 F HA -0.233 4.291 4.527 -0.006 0.000 0.296 128 F C 1.994 177.421 175.800 -0.623 0.000 1.111 128 F CA 1.506 58.732 58.000 -1.291 0.000 1.224 128 F CB -0.327 38.049 39.000 -1.040 0.000 0.991 128 F HN 0.006 nan 8.300 nan 0.000 0.471 129 Y N 0.537 120.581 120.300 -0.426 0.000 2.062 129 Y HA -0.411 4.137 4.550 -0.004 0.000 0.276 129 Y C 2.515 178.124 175.900 -0.486 0.000 1.189 129 Y CA 0.999 58.592 58.100 -0.846 0.000 1.130 129 Y CB -0.507 36.896 38.460 -1.760 0.000 0.959 129 Y HN 0.110 nan 8.280 nan 0.000 0.499 130 D N -0.165 120.111 120.400 -0.207 0.000 2.116 130 D HA -0.210 4.427 4.640 -0.004 0.000 0.193 130 D C 2.167 178.358 176.300 -0.182 0.000 0.998 130 D CA 1.447 55.411 54.000 -0.060 0.000 0.836 130 D CB -0.525 40.247 40.800 -0.046 0.000 0.951 130 D HN 0.392 nan 8.370 nan 0.000 0.449 131 A N 0.458 123.054 122.820 -0.373 0.000 1.877 131 A HA -0.160 4.157 4.320 -0.004 0.000 0.216 131 A C 2.141 179.191 177.584 -0.891 0.000 1.186 131 A CA 1.241 52.982 52.037 -0.492 0.000 0.620 131 A CB -1.046 17.660 19.000 -0.490 0.000 0.822 131 A HN 0.275 nan 8.150 nan 0.000 0.443 132 F N 0.489 119.713 119.950 -1.211 0.000 2.065 132 F HA -0.224 4.299 4.527 -0.005 0.000 0.298 132 F C 1.838 177.256 175.800 -0.636 0.000 1.112 132 F CA 2.054 59.330 58.000 -1.207 0.000 1.212 132 F CB -0.623 38.069 39.000 -0.513 0.000 0.975 132 F HN 0.190 nan 8.300 nan 0.000 0.476 133 L N 1.074 121.939 121.223 -0.596 0.000 2.013 133 L HA -0.241 4.096 4.340 -0.004 0.000 0.212 133 L C 2.373 178.966 176.870 -0.461 0.000 1.073 133 L CA 2.164 56.669 54.840 -0.558 0.000 0.753 133 L CB -1.155 40.866 42.059 -0.063 0.000 0.890 133 L HN 0.337 nan 8.230 nan 0.000 0.432 134 E N -0.854 119.143 120.200 -0.337 0.000 2.049 134 E HA -0.289 4.058 4.350 -0.004 0.000 0.198 134 E C 1.943 178.384 176.600 -0.266 0.000 1.007 134 E CA 1.571 57.829 56.400 -0.237 0.000 0.809 134 E CB -0.281 29.308 29.700 -0.186 0.000 0.749 134 E HN 0.612 nan 8.360 nan 0.000 0.450 135 D N 0.248 120.418 120.400 -0.384 0.000 2.103 135 D HA -0.166 4.472 4.640 -0.004 0.000 0.190 135 D C 2.126 178.303 176.300 -0.206 0.000 0.997 135 D CA 1.188 55.032 54.000 -0.259 0.000 0.833 135 D CB -0.144 40.474 40.800 -0.303 0.000 0.961 135 D HN 0.033 nan 8.370 nan 0.000 0.447 136 V N 1.409 121.005 119.914 -0.530 0.000 2.287 136 V HA -0.270 3.847 4.120 -0.004 0.000 0.248 136 V C 2.078 178.067 176.094 -0.174 0.000 1.053 136 V CA 2.081 64.058 62.300 -0.537 0.000 1.027 136 V CB -0.529 30.589 31.823 -1.174 0.000 0.646 136 V HN 0.210 nan 8.190 nan 0.000 0.447 137 N N 0.017 118.617 118.700 -0.166 0.000 2.069 137 N HA -0.180 4.558 4.740 -0.004 0.000 0.191 137 N C 1.977 177.484 175.510 -0.005 0.000 1.031 137 N CA 1.704 54.750 53.050 -0.006 0.000 0.852 137 N CB -0.613 37.862 38.487 -0.021 0.000 1.018 137 N HN 0.439 nan 8.380 nan 0.000 0.423 138 R N 1.040 121.519 120.500 -0.036 0.000 2.103 138 R HA -0.115 4.222 4.340 -0.004 0.000 0.242 138 R C 1.240 177.557 176.300 0.028 0.000 1.142 138 R CA 1.238 57.334 56.100 -0.007 0.000 0.960 138 R CB 0.101 30.392 30.300 -0.015 0.000 0.858 138 R HN 0.243 nan 8.270 nan 0.000 0.439 139 E N -0.151 120.082 120.200 0.056 0.000 2.112 139 E HA -0.141 4.206 4.350 -0.004 0.000 0.190 139 E C 1.986 178.645 176.600 0.098 0.000 0.979 139 E CA 0.434 56.894 56.400 0.099 0.000 0.814 139 E CB -0.263 29.550 29.700 0.188 0.000 0.762 139 E HN 0.227 nan 8.360 nan 0.000 0.460 140 R N 1.275 121.834 120.500 0.098 0.000 2.075 140 R HA -0.115 4.223 4.340 -0.004 0.000 0.232 140 R C 1.205 177.534 176.300 0.049 0.000 1.126 140 R CA 1.207 57.361 56.100 0.090 0.000 0.963 140 R CB -0.131 30.238 30.300 0.115 0.000 0.858 140 R HN 0.023 nan 8.270 nan 0.000 0.435 141 D N -0.070 120.351 120.400 0.036 0.000 2.219 141 D HA -0.107 4.531 4.640 -0.004 0.000 0.205 141 D C 1.747 178.060 176.300 0.022 0.000 0.970 141 D CA 1.589 55.599 54.000 0.018 0.000 0.851 141 D CB -0.057 40.749 40.800 0.010 0.000 0.943 141 D HN 0.318 nan 8.370 nan 0.000 0.488 142 S N -0.986 114.733 115.700 0.031 0.000 2.515 142 S HA 0.155 4.622 4.470 -0.004 0.000 0.231 142 S C 1.594 176.216 174.600 0.037 0.000 0.987 142 S CA 0.859 59.077 58.200 0.031 0.000 0.936 142 S CB 0.270 63.489 63.200 0.033 0.000 0.766 142 S HN 0.284 nan 8.310 nan 0.000 0.528 143 G N 0.793 109.620 108.800 0.045 0.000 2.155 143 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.135 143 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.135 143 G C -0.268 174.674 174.900 0.070 0.000 1.023 143 G CA -0.700 44.431 45.100 0.051 0.000 0.688 143 G HN 0.393 nan 8.290 nan 0.000 0.499 144 R N 0.440 120.989 120.500 0.082 0.000 2.474 144 R HA 0.470 4.808 4.340 -0.004 0.000 0.295 144 R C -0.148 176.219 176.300 0.112 0.000 0.980 144 R CA -0.978 55.184 56.100 0.104 0.000 0.934 144 R CB 0.610 30.981 30.300 0.117 0.000 1.101 144 R HN 0.205 nan 8.270 nan 0.000 0.469 145 N N 1.358 120.122 118.700 0.107 0.000 2.472 145 N HA 0.199 4.937 4.740 -0.004 0.000 0.277 145 N C -0.366 175.147 175.510 0.005 0.000 1.081 145 N CA -0.194 52.866 53.050 0.016 0.000 0.973 145 N CB 1.668 40.123 38.487 -0.054 0.000 1.105 145 N HN 0.315 nan 8.380 nan 0.000 0.470 146 V N 0.265 120.193 119.914 0.022 0.000 2.531 146 V HA 0.627 4.745 4.120 -0.004 0.000 0.301 146 V C -0.108 176.090 176.094 0.172 0.000 1.034 146 V CA -0.905 61.514 62.300 0.199 0.000 0.865 146 V CB 1.285 33.280 31.823 0.287 0.000 0.995 146 V HN 0.402 nan 8.190 nan 0.000 0.424 147 I N 5.420 126.142 120.570 0.253 0.000 2.354 147 I HA 0.561 4.729 4.170 -0.004 0.000 0.292 147 I C -0.937 175.485 176.117 0.508 0.000 0.989 147 I CA -0.511 60.982 61.300 0.323 0.000 1.188 147 I CB 1.858 39.962 38.000 0.175 0.000 1.342 147 I HN 0.528 nan 8.210 nan 0.000 0.457 148 I N 6.641 127.553 120.570 0.571 0.000 2.389 148 I HA 0.387 4.555 4.170 -0.004 0.000 0.288 148 I C -0.158 176.288 176.117 0.548 0.000 0.999 148 I CA -0.289 61.371 61.300 0.602 0.000 1.129 148 I CB 1.535 39.933 38.000 0.663 0.000 1.288 148 I HN 0.635 nan 8.210 nan 0.000 0.444 149 C N 3.124 122.616 119.300 0.320 0.000 2.802 149 C HA 1.078 5.535 4.460 -0.004 0.000 0.307 149 C C 0.176 175.246 174.990 0.133 0.000 1.222 149 C CA -0.252 58.769 59.018 0.005 0.000 1.580 149 C CB 0.999 28.281 27.740 -0.763 0.000 2.119 149 C HN 1.268 nan 8.230 nan 0.000 0.479 150 G N 1.614 110.520 108.800 0.177 0.000 2.356 150 G HA2 0.280 4.237 3.960 -0.004 0.000 0.288 150 G HA3 0.280 4.237 3.960 -0.004 0.000 0.288 150 G C -1.848 173.251 174.900 0.333 0.000 1.302 150 G CA -0.623 44.578 45.100 0.168 0.000 0.887 150 G HN 1.112 nan 8.290 nan 0.000 0.521 151 N N 0.162 119.018 118.700 0.261 0.000 2.415 151 N HA 0.444 5.181 4.740 -0.004 0.000 0.246 151 N C 0.460 176.231 175.510 0.434 0.000 1.078 151 N CA -0.798 52.444 53.050 0.321 0.000 0.942 151 N CB 0.151 38.720 38.487 0.136 0.000 1.140 151 N HN 0.295 nan 8.380 nan 0.000 0.501 152 F N 2.087 122.243 119.950 0.343 0.000 2.710 152 F HA 0.149 4.674 4.527 -0.003 0.000 0.298 152 F C 1.209 177.074 175.800 0.109 0.000 1.137 152 F CA -0.027 58.020 58.000 0.077 0.000 1.444 152 F CB -0.114 38.845 39.000 -0.068 0.000 1.111 152 F HN 0.477 nan 8.300 nan 0.000 0.580 153 N N 0.479 119.359 118.700 0.301 0.000 2.693 153 N HA -0.191 4.546 4.740 -0.004 0.000 0.249 153 N C -0.678 174.936 175.510 0.173 0.000 1.119 153 N CA 1.371 54.487 53.050 0.110 0.000 0.717 153 N CB -1.439 37.015 38.487 -0.056 0.000 1.071 153 N HN 0.156 nan 8.380 nan 0.000 0.555 154 T N -0.463 114.314 114.554 0.372 0.000 2.991 154 T HA 0.615 4.962 4.350 -0.004 0.000 0.303 154 T C -0.260 174.784 174.700 0.573 0.000 1.015 154 T CA -0.228 62.137 62.100 0.441 0.000 1.007 154 T CB 1.864 70.992 68.868 0.434 0.000 1.034 154 T HN 0.283 nan 8.240 nan 0.000 0.446 155 A N 2.080 125.269 122.820 0.615 0.000 2.404 155 A HA 0.323 4.641 4.320 -0.004 0.000 0.273 155 A C 1.025 179.012 177.584 0.672 0.000 1.144 155 A CA -0.214 52.166 52.037 0.571 0.000 0.806 155 A CB -0.151 19.054 19.000 0.341 0.000 1.080 155 A HN 1.135 nan 8.150 nan 0.000 0.509 156 H N 2.718 122.087 119.070 0.499 0.000 2.284 156 H HA 0.046 4.599 4.556 -0.004 0.000 0.304 156 H C 0.574 176.146 175.328 0.408 0.000 1.069 156 H CA 1.196 57.475 56.048 0.385 0.000 1.327 156 H CB 0.177 30.123 29.762 0.308 0.000 1.387 156 H HN 0.698 nan 8.280 nan 0.000 0.498 157 R N -0.124 120.524 120.500 0.247 0.000 2.919 157 R HA 0.145 4.483 4.340 -0.004 0.000 0.260 157 R C 1.034 177.466 176.300 0.220 0.000 1.067 157 R CA -0.547 55.651 56.100 0.163 0.000 1.003 157 R CB 1.190 31.445 30.300 -0.075 0.000 1.192 157 R HN 0.312 nan 8.270 nan 0.000 0.488 158 E N 0.635 120.966 120.200 0.217 0.000 2.209 158 E HA -0.199 4.149 4.350 -0.004 0.000 0.196 158 E C 1.623 178.181 176.600 -0.070 0.000 0.993 158 E CA 1.025 57.438 56.400 0.021 0.000 0.819 158 E CB -0.044 29.718 29.700 0.104 0.000 0.745 158 E HN 0.471 nan 8.360 nan 0.000 0.477 159 I N 1.359 121.937 120.570 0.014 0.000 2.567 159 I HA -0.205 3.962 4.170 -0.004 0.000 0.257 159 I C 0.809 176.986 176.117 0.099 0.000 1.184 159 I CA 1.116 62.444 61.300 0.046 0.000 1.451 159 I CB 0.167 38.201 38.000 0.055 0.000 1.089 159 I HN -0.034 nan 8.210 nan 0.000 0.441 160 D N 1.403 121.842 120.400 0.065 0.000 2.339 160 D HA 0.181 4.818 4.640 -0.004 0.000 0.217 160 D C 0.237 176.552 176.300 0.025 0.000 1.050 160 D CA 0.383 54.458 54.000 0.126 0.000 0.856 160 D CB 0.263 41.167 40.800 0.173 0.000 0.922 160 D HN 0.380 nan 8.370 nan 0.000 0.518 161 L N -4.545 116.533 121.223 -0.242 0.000 2.506 161 L HA 0.697 5.034 4.340 -0.004 0.000 0.257 161 L C 0.576 177.029 176.870 -0.694 0.000 0.964 161 L CA -1.033 53.320 54.840 -0.811 0.000 0.836 161 L CB 1.655 42.925 42.059 -1.316 0.000 1.384 161 L HN -0.320 nan 8.230 nan 0.000 0.410 162 A N 1.530 123.810 122.820 -0.900 0.000 1.972 162 A HA 0.098 4.415 4.320 -0.004 0.000 0.219 162 A C 1.059 178.452 177.584 -0.319 0.000 1.169 162 A CA 1.011 52.807 52.037 -0.403 0.000 0.635 162 A CB -0.294 18.516 19.000 -0.316 0.000 0.810 162 A HN 0.644 nan 8.150 nan 0.000 0.446 163 R N -0.960 119.259 120.500 -0.468 0.000 2.724 163 R HA 0.249 4.586 4.340 -0.004 0.000 0.284 163 R C -2.537 173.536 176.300 -0.379 0.000 1.481 163 R CA -1.779 54.128 56.100 -0.323 0.000 1.652 163 R CB 0.175 30.344 30.300 -0.219 0.000 1.175 163 R HN 0.260 nan 8.270 nan 0.000 0.613 164 P HA -0.094 nan 4.420 nan 0.000 0.218 164 P C 1.162 178.468 177.300 0.011 0.000 1.149 164 P CA 0.889 63.812 63.100 -0.295 0.000 0.817 164 P CB 0.519 32.120 31.700 -0.164 0.000 0.785 165 K N 0.110 120.510 120.400 -0.000 0.000 2.076 165 K HA -0.055 4.262 4.320 -0.004 0.000 0.204 165 K C 1.831 178.467 176.600 0.061 0.000 1.051 165 K CA 1.108 57.426 56.287 0.052 0.000 0.949 165 K CB -0.540 31.978 32.500 0.030 0.000 0.726 165 K HN 0.316 nan 8.250 nan 0.000 0.443 166 E N 0.270 120.489 120.200 0.032 0.000 2.338 166 E HA -0.140 4.208 4.350 -0.004 0.000 0.197 166 E C 0.487 177.147 176.600 0.100 0.000 1.007 166 E CA 0.977 57.411 56.400 0.056 0.000 0.849 166 E CB -0.528 29.198 29.700 0.043 0.000 0.774 166 E HN 0.280 nan 8.360 nan 0.000 0.506 167 N N 0.869 119.635 118.700 0.111 0.000 2.235 167 N HA -0.005 4.732 4.740 -0.004 0.000 0.209 167 N C 1.104 176.809 175.510 0.325 0.000 1.122 167 N CA 0.430 53.611 53.050 0.219 0.000 0.845 167 N CB 0.659 39.228 38.487 0.137 0.000 1.004 167 N HN 0.183 nan 8.380 nan 0.000 0.499 168 S N 0.413 116.264 115.700 0.252 0.000 2.474 168 S HA -0.115 4.352 4.470 -0.004 0.000 0.235 168 S C 1.384 176.055 174.600 0.118 0.000 0.997 168 S CA 0.707 59.016 58.200 0.182 0.000 0.949 168 S CB -0.224 63.044 63.200 0.113 0.000 0.766 168 S HN 0.441 nan 8.310 nan 0.000 0.517 169 N N 0.726 119.506 118.700 0.133 0.000 2.184 169 N HA 0.121 4.858 4.740 -0.004 0.000 0.206 169 N C -0.319 175.266 175.510 0.125 0.000 1.151 169 N CA -0.139 52.973 53.050 0.104 0.000 0.878 169 N CB 0.193 38.729 38.487 0.082 0.000 1.014 169 N HN 0.314 nan 8.380 nan 0.000 0.512 170 V N 1.082 121.108 119.914 0.187 0.000 2.472 170 V HA 0.263 4.381 4.120 -0.004 0.000 0.290 170 V C 0.583 176.806 176.094 0.216 0.000 1.037 170 V CA -1.015 61.407 62.300 0.205 0.000 0.908 170 V CB 1.473 33.471 31.823 0.291 0.000 0.985 170 V HN 0.210 nan 8.190 nan 0.000 0.454 171 S N 3.034 118.810 115.700 0.126 0.000 2.525 171 S HA 0.442 4.909 4.470 -0.004 0.000 0.285 171 S C 1.165 175.820 174.600 0.092 0.000 1.283 171 S CA 0.898 59.152 58.200 0.091 0.000 1.072 171 S CB -0.067 63.139 63.200 0.011 0.000 0.867 171 S HN 1.673 nan 8.310 nan 0.000 0.492 172 G N 3.577 112.490 108.800 0.188 0.000 2.380 172 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.197 172 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.197 172 G C 0.077 175.405 174.900 0.715 0.000 1.001 172 G CA 0.092 45.374 45.100 0.303 0.000 0.668 172 G HN 0.893 nan 8.290 nan 0.000 0.483 173 F N 1.413 121.588 119.950 0.376 0.000 2.455 173 F HA 0.505 5.029 4.527 -0.005 0.000 0.365 173 F C 0.143 176.053 175.800 0.183 0.000 1.365 173 F CA -0.876 57.290 58.000 0.277 0.000 1.038 173 F CB -0.051 39.072 39.000 0.203 0.000 1.408 173 F HN 0.058 nan 8.300 nan 0.000 0.498 174 L N 2.344 123.636 121.223 0.115 0.000 2.417 174 L HA 0.290 4.628 4.340 -0.004 0.000 0.268 174 L C -1.101 175.727 176.870 -0.069 0.000 1.158 174 L CA -1.478 53.372 54.840 0.016 0.000 0.819 174 L CB 0.473 42.571 42.059 0.066 0.000 1.112 174 L HN -0.069 nan 8.230 nan 0.000 0.458 175 P HA -0.198 nan 4.420 nan 0.000 0.216 175 P C 1.592 178.900 177.300 0.014 0.000 1.154 175 P CA 1.166 64.226 63.100 -0.066 0.000 0.865 175 P CB 0.025 31.698 31.700 -0.044 0.000 0.789 176 V N -1.624 118.319 119.914 0.048 0.000 2.490 176 V HA -0.233 3.884 4.120 -0.004 0.000 0.250 176 V C 1.938 178.134 176.094 0.170 0.000 1.061 176 V CA 1.782 64.140 62.300 0.097 0.000 1.064 176 V CB -1.562 30.315 31.823 0.090 0.000 0.670 176 V HN 0.173 nan 8.190 nan 0.000 0.461 177 E N 0.570 120.874 120.200 0.173 0.000 2.057 177 E HA -0.029 4.319 4.350 -0.004 0.000 0.190 177 E C 2.447 179.215 176.600 0.281 0.000 0.969 177 E CA 0.614 57.188 56.400 0.290 0.000 0.812 177 E CB -0.206 29.658 29.700 0.273 0.000 0.777 177 E HN 0.513 nan 8.360 nan 0.000 0.455 178 R N 1.046 121.656 120.500 0.183 0.000 2.103 178 R HA -0.139 4.198 4.340 -0.004 0.000 0.242 178 R C 2.338 178.744 176.300 0.177 0.000 1.142 178 R CA 1.416 57.631 56.100 0.191 0.000 0.960 178 R CB -0.413 29.890 30.300 0.005 0.000 0.858 178 R HN 0.117 nan 8.270 nan 0.000 0.439 179 A N -0.046 122.848 122.820 0.124 0.000 2.014 179 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 179 A C 1.816 179.452 177.584 0.087 0.000 1.163 179 A CA 0.764 52.856 52.037 0.093 0.000 0.652 179 A CB -0.636 18.409 19.000 0.074 0.000 0.808 179 A HN 0.614 nan 8.150 nan 0.000 0.449 180 W N 0.643 121.930 121.300 -0.022 0.000 2.418 180 W HA -0.081 4.577 4.660 -0.004 0.000 0.292 180 W C 1.602 178.009 176.519 -0.186 0.000 1.213 180 W CA 1.635 58.919 57.345 -0.101 0.000 1.283 180 W CB -0.072 29.314 29.460 -0.123 0.000 1.119 180 W HN 0.281 nan 8.180 nan 0.000 0.542 181 I N 0.527 120.972 120.570 -0.207 0.000 2.252 181 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 181 I C 2.041 177.865 176.117 -0.488 0.000 1.102 181 I CA 1.506 62.506 61.300 -0.500 0.000 1.385 181 I CB -0.767 36.949 38.000 -0.474 0.000 1.064 181 I HN -0.114 nan 8.210 nan 0.000 0.414 182 D N 1.313 121.597 120.400 -0.193 0.000 2.133 182 D HA -0.248 4.389 4.640 -0.004 0.000 0.192 182 D C 2.074 178.267 176.300 -0.179 0.000 1.001 182 D CA 1.393 55.356 54.000 -0.061 0.000 0.844 182 D CB -0.305 40.528 40.800 0.054 0.000 0.944 182 D HN 0.282 nan 8.370 nan 0.000 0.447 183 K N -0.369 119.876 120.400 -0.258 0.000 2.057 183 K HA -0.142 4.175 4.320 -0.004 0.000 0.206 183 K C 2.174 178.578 176.600 -0.327 0.000 1.050 183 K CA 0.516 56.641 56.287 -0.269 0.000 0.935 183 K CB -0.254 32.072 32.500 -0.290 0.000 0.715 183 K HN 0.032 nan 8.250 nan 0.000 0.439 184 F N 2.272 121.726 119.950 -0.826 0.000 2.046 184 F HA -0.191 4.333 4.527 -0.004 0.000 0.297 184 F C 1.925 177.523 175.800 -0.338 0.000 1.123 184 F CA 1.298 58.803 58.000 -0.826 0.000 1.199 184 F CB -0.765 37.346 39.000 -1.482 0.000 0.972 184 F HN -0.050 nan 8.300 nan 0.000 0.474 185 I N 0.281 120.536 120.570 -0.525 0.000 2.151 185 I HA -0.303 3.864 4.170 -0.004 0.000 0.243 185 I C 2.145 178.161 176.117 -0.169 0.000 1.080 185 I CA 1.891 62.990 61.300 -0.335 0.000 1.339 185 I CB -0.552 37.324 38.000 -0.207 0.000 1.039 185 I HN 0.107 nan 8.210 nan 0.000 0.409 186 E N 0.672 120.789 120.200 -0.138 0.000 2.515 186 E HA -0.098 4.249 4.350 -0.004 0.000 0.201 186 E C 1.339 177.895 176.600 -0.074 0.000 1.071 186 E CA 0.579 56.924 56.400 -0.091 0.000 0.880 186 E CB -0.310 29.343 29.700 -0.077 0.000 0.828 186 E HN 0.397 nan 8.360 nan 0.000 0.540 187 N N -0.663 118.013 118.700 -0.039 0.000 2.336 187 N HA 0.056 4.793 4.740 -0.004 0.000 0.189 187 N C 0.151 175.581 175.510 -0.133 0.000 1.113 187 N CA 0.717 53.777 53.050 0.017 0.000 0.858 187 N CB 0.847 39.443 38.487 0.181 0.000 0.970 187 N HN 0.188 nan 8.380 nan 0.000 0.471 188 G N 0.833 109.497 108.800 -0.227 0.000 2.327 188 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.159 188 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.159 188 G C -0.977 173.508 174.900 -0.692 0.000 1.056 188 G CA -0.539 44.310 45.100 -0.418 0.000 0.751 188 G HN 0.253 nan 8.290 nan 0.000 0.488 189 Y N -1.673 118.488 120.300 -0.231 0.000 2.576 189 Y HA 0.711 5.258 4.550 -0.004 0.000 0.346 189 Y C 0.154 175.956 175.900 -0.163 0.000 1.018 189 Y CA -1.351 56.603 58.100 -0.243 0.000 1.050 189 Y CB 2.454 40.534 38.460 -0.634 0.000 1.280 189 Y HN 0.163 nan 8.280 nan 0.000 0.474 190 V N 1.371 121.378 119.914 0.155 0.000 2.531 190 V HA 0.176 4.293 4.120 -0.004 0.000 0.301 190 V C -0.857 175.196 176.094 -0.068 0.000 1.034 190 V CA -0.976 61.351 62.300 0.045 0.000 0.865 190 V CB 1.753 33.585 31.823 0.015 0.000 0.995 190 V HN 0.735 nan 8.190 nan 0.000 0.424 191 D N 3.725 123.960 120.400 -0.275 0.000 2.429 191 D HA -0.001 4.637 4.640 -0.004 0.000 0.253 191 D C 1.689 177.900 176.300 -0.148 0.000 1.294 191 D CA 0.682 54.362 54.000 -0.533 0.000 1.063 191 D CB 1.091 41.702 40.800 -0.316 0.000 1.096 191 D HN 0.800 nan 8.370 nan 0.000 0.516 192 T N 1.158 115.681 114.554 -0.051 0.000 2.778 192 T HA -0.277 4.071 4.350 -0.004 0.000 0.269 192 T C 1.883 176.707 174.700 0.206 0.000 1.050 192 T CA 0.724 62.885 62.100 0.102 0.000 1.137 192 T CB -0.620 68.391 68.868 0.238 0.000 0.860 192 T HN 0.362 nan 8.240 nan 0.000 0.468 193 F N 2.579 122.597 119.950 0.112 0.000 2.126 193 F HA 0.039 4.563 4.527 -0.004 0.000 0.299 193 F C 2.322 178.196 175.800 0.122 0.000 1.096 193 F CA 1.064 59.168 58.000 0.173 0.000 1.255 193 F CB -0.127 38.932 39.000 0.099 0.000 0.997 193 F HN -0.033 nan 8.300 nan 0.000 0.479 194 R N -0.072 120.452 120.500 0.039 0.000 2.323 194 R HA 0.030 4.367 4.340 -0.004 0.000 0.198 194 R C 1.937 178.132 176.300 -0.176 0.000 0.988 194 R CA 0.471 56.529 56.100 -0.069 0.000 1.041 194 R CB -0.853 29.481 30.300 0.057 0.000 0.926 194 R HN 0.435 nan 8.270 nan 0.000 0.476 195 M N -0.966 118.465 119.600 -0.282 0.000 2.229 195 M HA -0.055 4.422 4.480 -0.004 0.000 0.264 195 M C 0.676 176.582 176.300 -0.656 0.000 1.063 195 M CA 1.682 56.658 55.300 -0.540 0.000 1.114 195 M CB 0.049 32.131 32.600 -0.862 0.000 1.387 195 M HN -0.012 nan 8.290 nan 0.000 0.420 196 F N -1.710 118.123 119.950 -0.193 0.000 2.712 196 F HA 0.263 4.787 4.527 -0.005 0.000 0.297 196 F C 0.563 176.192 175.800 -0.285 0.000 1.114 196 F CA -0.271 57.604 58.000 -0.209 0.000 1.305 196 F CB 0.339 39.229 39.000 -0.183 0.000 1.086 196 F HN -0.027 nan 8.300 nan 0.000 0.599 197 N N -0.312 118.209 118.700 -0.298 0.000 2.500 197 N HA 0.154 4.891 4.740 -0.004 0.000 0.291 197 N C -0.421 174.937 175.510 -0.254 0.000 1.092 197 N CA 0.066 52.898 53.050 -0.363 0.000 0.890 197 N CB 1.566 39.615 38.487 -0.730 0.000 1.466 197 N HN -0.065 nan 8.380 nan 0.000 0.507 198 S N 0.554 116.191 115.700 -0.104 0.000 2.664 198 S HA 0.267 4.735 4.470 -0.004 0.000 0.245 198 S C -0.191 174.410 174.600 0.003 0.000 1.019 198 S CA -0.611 57.571 58.200 -0.031 0.000 0.996 198 S CB 0.192 63.373 63.200 -0.032 0.000 0.878 198 S HN 0.333 nan 8.310 nan 0.000 0.493 199 D N 4.598 125.002 120.400 0.007 0.000 2.382 199 D HA 0.355 4.992 4.640 -0.004 0.000 0.245 199 D C -1.839 174.477 176.300 0.027 0.000 1.120 199 D CA -1.163 52.847 54.000 0.018 0.000 0.890 199 D CB 0.827 41.638 40.800 0.019 0.000 1.201 199 D HN 0.214 nan 8.370 nan 0.000 0.433 200 P HA 0.190 nan 4.420 nan 0.000 0.302 200 P C 0.604 177.825 177.300 -0.132 0.000 1.307 200 P CA -0.328 62.759 63.100 -0.023 0.000 0.754 200 P CB 0.439 32.147 31.700 0.014 0.000 1.298 201 G N -1.396 107.248 108.800 -0.260 0.000 2.180 201 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.263 201 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.263 201 G C 0.028 174.360 174.900 -0.947 0.000 0.989 201 G CA 0.067 44.845 45.100 -0.537 0.000 0.692 201 G HN 0.565 nan 8.290 nan 0.000 0.526 202 Q N 0.053 119.311 119.800 -0.903 0.000 2.465 202 Q HA 0.564 4.901 4.340 -0.004 0.000 0.237 202 Q C -0.342 175.307 176.000 -0.585 0.000 1.051 202 Q CA -0.071 55.426 55.803 -0.510 0.000 0.874 202 Q CB 0.228 28.947 28.738 -0.031 0.000 1.207 202 Q HN 0.642 nan 8.270 nan 0.000 0.508 203 Y N -0.930 119.327 120.300 -0.072 0.000 2.598 203 Y HA 0.442 4.989 4.550 -0.005 0.000 0.340 203 Y C 1.278 176.882 175.900 -0.493 0.000 1.038 203 Y CA -1.018 56.902 58.100 -0.300 0.000 1.100 203 Y CB 1.988 40.207 38.460 -0.402 0.000 1.281 203 Y HN 0.350 nan 8.280 nan 0.000 0.488 204 T N -0.835 113.431 114.554 -0.479 0.000 2.975 204 T HA 0.076 4.424 4.350 -0.004 0.000 0.261 204 T C -1.166 173.227 174.700 -0.512 0.000 0.984 204 T CA 0.016 61.884 62.100 -0.387 0.000 0.911 204 T CB 0.102 68.896 68.868 -0.124 0.000 1.127 204 T HN 0.590 nan 8.240 nan 0.000 0.514 205 W N 1.103 121.785 121.300 -1.031 0.000 3.022 205 W HA 0.639 5.297 4.660 -0.004 0.000 0.335 205 W C -2.304 173.661 176.519 -0.923 0.000 1.133 205 W CA -1.331 55.498 57.345 -0.860 0.000 1.219 205 W CB 1.134 30.131 29.460 -0.771 0.000 1.409 205 W HN 0.022 nan 8.180 nan 0.000 0.507 206 W N 3.562 124.095 121.300 -1.278 0.000 3.127 206 W HA 0.367 5.024 4.660 -0.005 0.000 0.330 206 W C -0.261 175.212 176.519 -1.743 0.000 1.187 206 W CA -1.208 55.398 57.345 -1.231 0.000 1.198 206 W CB 1.899 31.030 29.460 -0.548 0.000 1.408 206 W HN 0.105 nan 8.180 nan 0.000 0.529 207 S N 0.751 115.775 115.700 -1.127 0.000 2.563 207 S HA -0.032 4.435 4.470 -0.004 0.000 0.284 207 S C 0.913 175.310 174.600 -0.339 0.000 1.331 207 S CA 0.205 58.035 58.200 -0.616 0.000 1.047 207 S CB 0.414 63.468 63.200 -0.244 0.000 0.859 207 S HN 0.388 nan 8.310 nan 0.000 0.514 208 Y N 1.921 122.167 120.300 -0.091 0.000 2.200 208 Y HA -0.091 4.456 4.550 -0.005 0.000 0.290 208 Y C 1.713 177.594 175.900 -0.031 0.000 1.137 208 Y CA 0.771 58.848 58.100 -0.039 0.000 1.163 208 Y CB -0.065 38.398 38.460 0.006 0.000 0.988 208 Y HN 0.610 nan 8.280 nan 0.000 0.518 209 R N 0.383 120.965 120.500 0.136 0.000 2.863 209 R HA 0.057 4.394 4.340 -0.004 0.000 0.273 209 R C 0.503 176.826 176.300 0.039 0.000 1.057 209 R CA 0.636 56.783 56.100 0.079 0.000 1.191 209 R CB -0.430 29.915 30.300 0.075 0.000 1.104 209 R HN 0.249 nan 8.270 nan 0.000 0.519 210 T N -0.503 114.071 114.554 0.033 0.000 4.093 210 T HA -0.263 4.084 4.350 -0.004 0.000 0.334 210 T C 0.159 174.864 174.700 0.008 0.000 0.773 210 T CA 1.302 63.415 62.100 0.021 0.000 1.900 210 T CB -1.891 66.993 68.868 0.026 0.000 1.911 210 T HN 0.961 nan 8.240 nan 0.000 0.844 211 R N -1.702 118.800 120.500 0.004 0.000 2.916 211 R HA -0.200 4.137 4.340 -0.004 0.000 0.232 211 R C 1.227 177.503 176.300 -0.039 0.000 0.833 211 R CA 0.695 56.784 56.100 -0.018 0.000 0.566 211 R CB -2.286 28.000 30.300 -0.023 0.000 1.058 211 R HN 0.764 nan 8.270 nan 0.000 0.498 212 A N 1.002 123.800 122.820 -0.037 0.000 2.019 212 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 212 A C 2.261 179.819 177.584 -0.043 0.000 1.164 212 A CA 1.551 53.578 52.037 -0.017 0.000 0.644 212 A CB -0.372 18.612 19.000 -0.026 0.000 0.805 212 A HN 0.655 nan 8.150 nan 0.000 0.449 213 R N -0.429 119.946 120.500 -0.207 0.000 2.073 213 R HA -0.117 4.221 4.340 -0.004 0.000 0.229 213 R C 1.898 177.936 176.300 -0.436 0.000 1.120 213 R CA 1.603 57.339 56.100 -0.608 0.000 0.967 213 R CB -0.162 29.722 30.300 -0.693 0.000 0.862 213 R HN 0.506 nan 8.270 nan 0.000 0.436 214 E N 0.073 120.133 120.200 -0.235 0.000 2.106 214 E HA -0.134 4.214 4.350 -0.004 0.000 0.192 214 E C 1.897 178.443 176.600 -0.090 0.000 0.984 214 E CA 1.240 57.549 56.400 -0.151 0.000 0.806 214 E CB 0.013 29.655 29.700 -0.097 0.000 0.750 214 E HN 0.262 nan 8.360 nan 0.000 0.458 215 R N 0.486 120.954 120.500 -0.053 0.000 2.316 215 R HA 0.021 4.358 4.340 -0.004 0.000 0.202 215 R C 0.407 176.738 176.300 0.053 0.000 1.029 215 R CA 0.564 56.664 56.100 0.000 0.000 1.018 215 R CB -0.352 29.956 30.300 0.013 0.000 0.888 215 R HN 0.113 nan 8.270 nan 0.000 0.471 216 N N -0.034 118.698 118.700 0.054 0.000 2.721 216 N HA -0.159 4.578 4.740 -0.004 0.000 0.249 216 N C -1.337 174.415 175.510 0.404 0.000 1.072 216 N CA 0.453 53.666 53.050 0.271 0.000 0.710 216 N CB -0.796 37.848 38.487 0.260 0.000 0.993 216 N HN -0.035 nan 8.380 nan 0.000 0.547 217 V N 0.526 120.606 119.914 0.276 0.000 2.267 217 V HA 0.661 4.779 4.120 -0.004 0.000 0.254 217 V C 1.352 177.491 176.094 0.075 0.000 1.144 217 V CA 0.315 62.681 62.300 0.109 0.000 0.992 217 V CB 0.508 32.359 31.823 0.047 0.000 1.199 217 V HN 0.460 nan 8.190 nan 0.000 0.493 218 G N 2.739 111.382 108.800 -0.262 0.000 3.140 218 G HA2 0.730 4.687 3.960 -0.004 0.000 0.271 218 G HA3 0.730 4.687 3.960 -0.004 0.000 0.271 218 G C -2.153 172.278 174.900 -0.783 0.000 1.370 218 G CA -0.655 44.132 45.100 -0.520 0.000 1.014 218 G HN 0.407 nan 8.290 nan 0.000 0.541 219 W N -0.719 120.184 121.300 -0.662 0.000 2.998 219 W HA 0.610 5.268 4.660 -0.004 0.000 0.335 219 W C 0.030 176.455 176.519 -0.156 0.000 1.110 219 W CA -1.099 56.047 57.345 -0.332 0.000 1.230 219 W CB 1.745 31.200 29.460 -0.007 0.000 1.405 219 W HN 0.401 nan 8.180 nan 0.000 0.493 220 R N 2.957 123.566 120.500 0.181 0.000 2.272 220 R HA 0.329 4.667 4.340 -0.004 0.000 0.334 220 R C 0.385 176.684 176.300 -0.003 0.000 1.117 220 R CA 0.129 56.223 56.100 -0.011 0.000 0.966 220 R CB 0.040 30.270 30.300 -0.117 0.000 1.049 220 R HN 0.737 nan 8.270 nan 0.000 0.477 221 L N 2.191 123.431 121.223 0.028 0.000 2.575 221 L HA 0.249 4.586 4.340 -0.004 0.000 0.228 221 L C -0.361 176.661 176.870 0.253 0.000 1.075 221 L CA 0.199 55.162 54.840 0.206 0.000 0.867 221 L CB 0.414 42.581 42.059 0.181 0.000 1.097 221 L HN 0.529 nan 8.230 nan 0.000 0.485 222 D N -0.727 119.686 120.400 0.022 0.000 2.217 222 D HA 0.503 5.140 4.640 -0.004 0.000 0.243 222 D C -1.192 175.046 176.300 -0.103 0.000 1.054 222 D CA -0.084 54.005 54.000 0.148 0.000 0.838 222 D CB 1.348 42.242 40.800 0.155 0.000 1.162 222 D HN -0.152 nan 8.370 nan 0.000 0.472 223 Y N 0.583 121.014 120.300 0.219 0.000 2.545 223 Y HA 0.546 5.093 4.550 -0.005 0.000 0.348 223 Y C -0.876 175.102 175.900 0.130 0.000 1.002 223 Y CA -1.138 57.024 58.100 0.103 0.000 1.039 223 Y CB 1.404 39.838 38.460 -0.044 0.000 1.271 223 Y HN 0.298 nan 8.280 nan 0.000 0.467 224 F N 2.375 122.490 119.950 0.274 0.000 2.402 224 F HA 0.531 5.055 4.527 -0.004 0.000 0.355 224 F C -0.962 174.937 175.800 0.165 0.000 1.123 224 F CA -0.639 57.541 58.000 0.300 0.000 1.021 224 F CB 0.708 39.841 39.000 0.222 0.000 1.160 224 F HN 0.254 nan 8.300 nan 0.000 0.451 225 F N 2.980 123.218 119.950 0.479 0.000 2.507 225 F HA 0.752 5.277 4.527 -0.004 0.000 0.327 225 F C -0.197 175.831 175.800 0.380 0.000 1.068 225 F CA -1.028 57.180 58.000 0.348 0.000 0.965 225 F CB 1.968 41.167 39.000 0.331 0.000 1.192 225 F HN 0.189 nan 8.300 nan 0.000 0.476 226 V N 0.052 120.267 119.914 0.502 0.000 3.007 226 V HA 0.540 4.658 4.120 -0.004 0.000 0.311 226 V C -0.809 175.522 176.094 0.395 0.000 1.120 226 V CA -1.278 61.278 62.300 0.426 0.000 0.980 226 V CB 1.695 33.772 31.823 0.424 0.000 1.033 226 V HN 0.791 nan 8.190 nan 0.000 0.429 227 N N 2.208 121.096 118.700 0.313 0.000 2.441 227 N HA -0.018 4.719 4.740 -0.004 0.000 0.251 227 N C 0.839 176.373 175.510 0.041 0.000 1.242 227 N CA 0.518 53.567 53.050 -0.001 0.000 0.898 227 N CB 0.897 39.346 38.487 -0.062 0.000 1.100 227 N HN 0.998 nan 8.380 nan 0.000 0.443 228 E N 1.016 121.160 120.200 -0.092 0.000 2.204 228 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 228 E C 0.419 177.032 176.600 0.022 0.000 0.989 228 E CA 1.164 57.546 56.400 -0.030 0.000 0.824 228 E CB -0.273 29.375 29.700 -0.086 0.000 0.756 228 E HN 0.684 nan 8.360 nan 0.000 0.477 229 E N 0.073 120.292 120.200 0.032 0.000 2.333 229 E HA -0.113 4.234 4.350 -0.004 0.000 0.198 229 E C 1.084 177.774 176.600 0.149 0.000 1.007 229 E CA 0.947 57.389 56.400 0.070 0.000 0.845 229 E CB -0.206 29.535 29.700 0.069 0.000 0.766 229 E HN 0.394 nan 8.360 nan 0.000 0.507 230 F N 0.625 120.591 119.950 0.026 0.000 2.720 230 F HA 0.173 4.698 4.527 -0.004 0.000 0.301 230 F C 1.673 177.501 175.800 0.047 0.000 1.103 230 F CA -0.083 57.950 58.000 0.056 0.000 1.291 230 F CB 0.369 39.425 39.000 0.094 0.000 1.086 230 F HN -0.159 nan 8.300 nan 0.000 0.592 231 K N -0.160 120.295 120.400 0.090 0.000 2.211 231 K HA -0.074 4.243 4.320 -0.004 0.000 0.204 231 K C 2.056 178.616 176.600 -0.065 0.000 1.047 231 K CA 1.586 57.889 56.287 0.027 0.000 0.935 231 K CB -1.095 31.413 32.500 0.013 0.000 0.728 231 K HN 0.287 nan 8.250 nan 0.000 0.452 232 G N 1.836 110.575 108.800 -0.102 0.000 2.432 232 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.219 232 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.219 232 G C 1.172 175.985 174.900 -0.144 0.000 1.135 232 G CA 0.580 45.619 45.100 -0.102 0.000 0.767 232 G HN 0.368 nan 8.290 nan 0.000 0.550 233 K N -0.173 120.042 120.400 -0.309 0.000 2.486 233 K HA 0.147 4.465 4.320 -0.004 0.000 0.194 233 K C 0.760 177.233 176.600 -0.212 0.000 1.033 233 K CA -0.103 55.957 56.287 -0.377 0.000 1.004 233 K CB 0.472 32.484 32.500 -0.814 0.000 0.798 233 K HN 0.267 nan 8.250 nan 0.000 0.495 234 V N 0.752 120.616 119.914 -0.082 0.000 2.406 234 V HA 0.156 4.273 4.120 -0.004 0.000 0.272 234 V C 0.376 176.598 176.094 0.214 0.000 1.043 234 V CA -0.351 62.004 62.300 0.091 0.000 0.915 234 V CB 1.341 33.276 31.823 0.187 0.000 0.988 234 V HN 0.029 nan 8.190 nan 0.000 0.466 235 K N 5.301 125.766 120.400 0.107 0.000 2.313 235 K HA 0.380 4.698 4.320 -0.004 0.000 0.197 235 K C 0.527 176.927 176.600 -0.334 0.000 1.061 235 K CA 0.511 56.801 56.287 0.005 0.000 0.980 235 K CB 0.392 32.861 32.500 -0.053 0.000 0.888 235 K HN 0.627 nan 8.250 nan 0.000 0.502 236 R N 0.098 120.423 120.500 -0.291 0.000 2.604 236 R HA 0.320 4.657 4.340 -0.004 0.000 0.281 236 R C -1.172 175.134 176.300 0.011 0.000 1.020 236 R CA -0.278 55.572 56.100 -0.416 0.000 0.899 236 R CB 2.287 32.439 30.300 -0.245 0.000 1.205 236 R HN -0.139 nan 8.270 nan 0.000 0.450 237 S N 3.507 119.255 115.700 0.080 0.000 2.775 237 S HA 0.543 5.010 4.470 -0.004 0.000 0.277 237 S C -1.459 173.488 174.600 0.578 0.000 1.156 237 S CA -0.770 57.657 58.200 0.378 0.000 1.081 237 S CB 0.406 63.903 63.200 0.494 0.000 1.054 237 S HN 0.558 nan 8.310 nan 0.000 0.482 238 W N 4.346 125.774 121.300 0.212 0.000 3.055 238 W HA 0.857 5.515 4.660 -0.004 0.000 0.340 238 W C -1.829 174.839 176.519 0.247 0.000 1.180 238 W CA -1.269 56.255 57.345 0.298 0.000 1.077 238 W CB 0.642 30.180 29.460 0.130 0.000 1.479 238 W HN 0.353 nan 8.180 nan 0.000 0.593 239 I N 2.358 123.087 120.570 0.264 0.000 2.406 239 I HA 0.200 4.367 4.170 -0.004 0.000 0.290 239 I C -0.679 175.524 176.117 0.143 0.000 0.999 239 I CA -1.109 60.205 61.300 0.024 0.000 1.124 239 I CB 1.599 39.567 38.000 -0.053 0.000 1.289 239 I HN 0.255 nan 8.210 nan 0.000 0.441 240 L N 5.857 127.094 121.223 0.024 0.000 2.536 240 L HA 0.123 4.461 4.340 -0.004 0.000 0.242 240 L C 1.578 178.484 176.870 0.060 0.000 1.280 240 L CA 0.337 55.243 54.840 0.110 0.000 1.221 240 L CB -0.213 41.887 42.059 0.068 0.000 1.449 240 L HN 0.710 nan 8.230 nan 0.000 0.405 241 S N -2.326 113.446 115.700 0.120 0.000 2.515 241 S HA -0.056 4.412 4.470 -0.004 0.000 0.231 241 S C 1.092 175.701 174.600 0.014 0.000 0.987 241 S CA 0.429 58.712 58.200 0.139 0.000 0.936 241 S CB -0.053 63.275 63.200 0.213 0.000 0.766 241 S HN 0.496 nan 8.310 nan 0.000 0.528 242 D N 1.295 121.699 120.400 0.007 0.000 2.339 242 D HA 0.166 4.803 4.640 -0.004 0.000 0.217 242 D C -0.125 176.137 176.300 -0.063 0.000 1.050 242 D CA 0.167 54.147 54.000 -0.033 0.000 0.856 242 D CB 0.417 41.222 40.800 0.008 0.000 0.922 242 D HN 0.272 nan 8.370 nan 0.000 0.518 243 V N 3.126 122.972 119.914 -0.113 0.000 2.427 243 V HA 0.088 4.206 4.120 -0.004 0.000 0.268 243 V C 0.643 176.592 176.094 -0.241 0.000 1.046 243 V CA -0.023 62.118 62.300 -0.265 0.000 0.970 243 V CB 0.761 32.255 31.823 -0.548 0.000 1.001 243 V HN -0.015 nan 8.190 nan 0.000 0.476 244 M N 2.872 122.398 119.600 -0.123 0.000 2.649 244 M HA 0.654 5.131 4.480 -0.004 0.000 0.294 244 M C 1.195 177.598 176.300 0.171 0.000 1.206 244 M CA 0.130 55.440 55.300 0.017 0.000 0.928 244 M CB 1.089 33.691 32.600 0.003 0.000 1.571 244 M HN 0.795 nan 8.290 nan 0.000 0.501 245 G N 0.238 109.173 108.800 0.225 0.000 2.227 245 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.168 245 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.168 245 G C 0.011 175.044 174.900 0.223 0.000 1.006 245 G CA 0.242 45.485 45.100 0.238 0.000 0.684 245 G HN 0.905 nan 8.290 nan 0.000 0.489 246 S N -0.496 115.401 115.700 0.328 0.000 2.625 246 S HA 0.517 4.985 4.470 -0.004 0.000 0.271 246 S C 0.549 175.346 174.600 0.329 0.000 1.161 246 S CA 0.683 59.058 58.200 0.293 0.000 0.820 246 S CB 1.326 64.635 63.200 0.181 0.000 1.137 246 S HN 0.338 nan 8.310 nan 0.000 0.470 247 D N 0.451 121.002 120.400 0.252 0.000 2.348 247 D HA -0.007 4.630 4.640 -0.004 0.000 0.216 247 D C 0.301 176.718 176.300 0.195 0.000 0.970 247 D CA 0.967 54.932 54.000 -0.058 0.000 0.889 247 D CB -0.446 40.057 40.800 -0.494 0.000 0.912 247 D HN 0.583 nan 8.370 nan 0.000 0.524 248 H N -0.193 119.122 119.070 0.408 0.000 2.499 248 H HA 0.391 4.944 4.556 -0.004 0.000 0.340 248 H C 0.339 176.020 175.328 0.588 0.000 1.148 248 H CA -0.980 55.352 56.048 0.472 0.000 1.215 248 H CB 1.942 31.938 29.762 0.390 0.000 1.529 248 H HN 0.184 nan 8.280 nan 0.000 0.510 249 C N 1.686 121.321 119.300 0.559 0.000 2.335 249 C HA 0.595 5.053 4.460 -0.004 0.000 0.363 249 C C -2.378 172.556 174.990 -0.094 0.000 1.198 249 C CA -2.182 56.950 59.018 0.190 0.000 2.279 249 C CB 1.480 29.372 27.740 0.252 0.000 2.334 249 C HN 0.505 nan 8.230 nan 0.000 0.559 250 P HA 0.581 nan 4.420 nan 0.000 0.276 250 P C -0.677 176.546 177.300 -0.129 0.000 1.261 250 P CA -0.357 62.524 63.100 -0.365 0.000 0.800 250 P CB 0.463 31.865 31.700 -0.498 0.000 1.066 251 I N -3.704 116.840 120.570 -0.044 0.000 2.865 251 I HA 0.898 5.065 4.170 -0.004 0.000 0.302 251 I C -0.567 175.453 176.117 -0.161 0.000 1.140 251 I CA -1.107 60.129 61.300 -0.108 0.000 1.021 251 I CB 2.451 40.471 38.000 0.034 0.000 1.233 251 I HN 0.346 nan 8.210 nan 0.000 0.427 252 G N 3.707 112.058 108.800 -0.749 0.000 2.524 252 G HA2 0.711 4.669 3.960 -0.004 0.000 0.310 252 G HA3 0.711 4.669 3.960 -0.004 0.000 0.310 252 G C -2.005 172.272 174.900 -1.038 0.000 1.279 252 G CA -0.720 43.622 45.100 -1.263 0.000 0.974 252 G HN 0.651 nan 8.290 nan 0.000 0.484 253 L N 0.169 120.907 121.223 -0.807 0.000 2.408 253 L HA 0.682 5.019 4.340 -0.004 0.000 0.268 253 L C -0.629 176.206 176.870 -0.058 0.000 0.986 253 L CA -0.527 53.987 54.840 -0.543 0.000 0.820 253 L CB 2.277 43.568 42.059 -1.280 0.000 1.303 253 L HN 0.587 nan 8.230 nan 0.000 0.411 254 E N 5.461 125.720 120.200 0.098 0.000 2.224 254 E HA 0.592 4.940 4.350 -0.004 0.000 0.265 254 E C -1.225 175.392 176.600 0.028 0.000 0.878 254 E CA -0.569 55.881 56.400 0.082 0.000 0.759 254 E CB 2.429 32.179 29.700 0.083 0.000 1.164 254 E HN 0.616 nan 8.360 nan 0.000 0.414 255 I N -0.722 119.861 120.570 0.022 0.000 3.002 255 I HA 0.609 4.776 4.170 -0.004 0.000 0.310 255 I C 0.014 176.137 176.117 0.010 0.000 1.087 255 I CA -1.113 60.194 61.300 0.012 0.000 1.017 255 I CB 1.884 39.910 38.000 0.044 0.000 1.226 255 I HN 0.668 nan 8.210 nan 0.000 0.443 256 E N 0.000 120.179 120.200 -0.035 0.000 2.725 256 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 256 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 256 E CB 0.000 29.720 29.700 0.033 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440