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 3c56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVKGNEILL KAHKEGYGVG AFNFVNFEML NAIFEAGNEE NSPLFIQASE DATA SEQUENCE GAIKYMGIDM AVGMVKIMCE RYPHIPVALH LDHGTTFESC EKAVKAGFTS DATA SEQUENCE VMIDASHHAF EENLELTSKV VKMAHNAGVS VEAELGRLMG IXXXXXXXXX DATA SEQUENCE XAVLVNPKEA EQFVKESQVD YLAPAIGTSH GAFKFKGEPK LDFERLQEVK DATA SEQUENCE RLTNIPLVLH GASAIPDNVR KSYLDAGGDL KGSKGVPFEF LQESVKGGIN DATA SEQUENCE KVNTDTDLRI AFIAEVRKVA NEDKSQFDLR KFFSPAQLAL KNVVKERMKL DATA SEQUENCE LGSANKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 3.585 124.816 121.223 0.013 0.000 2.540 2 L HA 0.382 4.873 4.340 0.253 0.000 0.276 2 L C 0.338 177.201 176.870 -0.012 0.000 1.212 2 L CA 0.365 55.197 54.840 -0.013 0.000 0.893 2 L CB -0.369 41.676 42.059 -0.023 0.000 1.138 2 L HN 0.651 nan 8.230 nan 0.000 0.491 3 V N 1.021 120.918 119.914 -0.030 0.000 2.876 3 V HA 0.509 4.780 4.120 0.253 0.000 0.312 3 V C -0.052 176.034 176.094 -0.014 0.000 1.085 3 V CA -1.451 60.842 62.300 -0.011 0.000 0.945 3 V CB 1.930 33.752 31.823 -0.002 0.000 1.017 3 V HN 0.720 nan 8.190 nan 0.000 0.428 4 K N 2.050 122.463 120.400 0.021 0.000 2.484 4 K HA 0.217 4.689 4.320 0.253 0.000 0.280 4 K C 1.502 178.156 176.600 0.090 0.000 1.013 4 K CA 0.878 57.198 56.287 0.055 0.000 1.029 4 K CB 0.827 33.363 32.500 0.060 0.000 0.902 4 K HN 1.117 nan 8.250 nan 0.000 0.481 5 G N 3.673 112.559 108.800 0.142 0.000 2.507 5 G HA2 -0.323 3.789 3.960 0.253 0.000 0.221 5 G HA3 -0.323 3.789 3.960 0.253 0.000 0.221 5 G C 1.293 176.423 174.900 0.383 0.000 1.119 5 G CA 0.799 46.056 45.100 0.262 0.000 0.751 5 G HN 0.707 nan 8.290 nan 0.000 0.574 6 N N 0.592 119.515 118.700 0.371 0.000 2.244 6 N HA -0.077 4.814 4.740 0.253 0.000 0.183 6 N C 2.047 177.661 175.510 0.174 0.000 1.016 6 N CA 1.326 54.576 53.050 0.334 0.000 0.866 6 N CB -0.321 38.316 38.487 0.251 0.000 0.980 6 N HN 0.594 nan 8.380 nan 0.000 0.430 7 E N -0.104 120.174 120.200 0.131 0.000 2.118 7 E HA -0.139 4.363 4.350 0.253 0.000 0.195 7 E C 1.870 178.525 176.600 0.091 0.000 0.992 7 E CA 0.977 57.431 56.400 0.090 0.000 0.804 7 E CB -0.052 29.687 29.700 0.066 0.000 0.741 7 E HN 0.411 nan 8.360 nan 0.000 0.458 8 I N 0.426 121.064 120.570 0.113 0.000 2.333 8 I HA -0.211 4.111 4.170 0.253 0.000 0.246 8 I C 2.263 178.413 176.117 0.055 0.000 1.106 8 I CA 0.594 61.964 61.300 0.117 0.000 1.411 8 I CB -0.041 38.071 38.000 0.187 0.000 1.082 8 I HN 0.189 nan 8.210 nan 0.000 0.420 9 L N 0.080 121.312 121.223 0.015 0.000 2.179 9 L HA -0.135 4.357 4.340 0.253 0.000 0.208 9 L C 2.457 179.286 176.870 -0.068 0.000 1.096 9 L CA 0.900 55.653 54.840 -0.145 0.000 0.779 9 L CB -0.324 41.508 42.059 -0.378 0.000 0.922 9 L HN 0.266 nan 8.230 nan 0.000 0.443 10 L N 0.092 121.332 121.223 0.028 0.000 2.083 10 L HA -0.234 4.257 4.340 0.253 0.000 0.209 10 L C 2.699 179.607 176.870 0.063 0.000 1.083 10 L CA 1.319 56.209 54.840 0.083 0.000 0.752 10 L CB -0.337 41.779 42.059 0.096 0.000 0.899 10 L HN 0.262 nan 8.230 nan 0.000 0.433 11 K N 0.164 120.582 120.400 0.029 0.000 2.057 11 K HA -0.152 4.320 4.320 0.253 0.000 0.206 11 K C 2.116 178.659 176.600 -0.094 0.000 1.050 11 K CA 1.203 57.512 56.287 0.037 0.000 0.935 11 K CB -0.044 32.523 32.500 0.112 0.000 0.715 11 K HN 0.248 nan 8.250 nan 0.000 0.439 12 A N 0.495 123.100 122.820 -0.358 0.000 1.898 12 A HA -0.211 4.260 4.320 0.253 0.000 0.216 12 A C 1.954 179.238 177.584 -0.500 0.000 1.181 12 A CA 1.905 53.323 52.037 -1.032 0.000 0.620 12 A CB -0.921 17.493 19.000 -0.977 0.000 0.819 12 A HN 0.637 nan 8.150 nan 0.000 0.442 13 H N 1.029 119.920 119.070 -0.298 0.000 2.353 13 H HA -0.113 4.594 4.556 0.252 0.000 0.300 13 H C 1.901 177.168 175.328 -0.100 0.000 1.090 13 H CA 2.191 58.140 56.048 -0.166 0.000 1.327 13 H CB -0.049 29.656 29.762 -0.095 0.000 1.383 13 H HN 0.548 nan 8.280 nan 0.000 0.508 14 K N -0.009 120.231 120.400 -0.268 0.000 2.361 14 K HA 0.001 4.473 4.320 0.253 0.000 0.196 14 K C 1.185 177.707 176.600 -0.130 0.000 1.039 14 K CA 1.145 57.274 56.287 -0.264 0.000 1.001 14 K CB 0.325 32.767 32.500 -0.096 0.000 0.795 14 K HN 0.426 nan 8.250 nan 0.000 0.495 15 E N 0.505 120.665 120.200 -0.066 0.000 2.460 15 E HA 0.082 4.583 4.350 0.253 0.000 0.200 15 E C 0.073 176.724 176.600 0.085 0.000 1.011 15 E CA 0.234 56.675 56.400 0.069 0.000 0.912 15 E CB 0.714 30.578 29.700 0.274 0.000 0.953 15 E HN 0.549 nan 8.360 nan 0.000 0.494 16 G N 1.989 110.766 108.800 -0.039 0.000 2.248 16 G HA2 -0.271 3.840 3.960 0.253 0.000 0.263 16 G HA3 -0.271 3.840 3.960 0.253 0.000 0.263 16 G C -0.413 174.532 174.900 0.074 0.000 1.082 16 G CA 0.795 45.882 45.100 -0.020 0.000 0.863 16 G HN 0.338 nan 8.290 nan 0.000 0.495 17 Y N -2.124 118.159 120.300 -0.030 0.000 2.638 17 Y HA 0.828 5.532 4.550 0.256 0.000 0.339 17 Y C 0.363 176.241 175.900 -0.036 0.000 1.084 17 Y CA -1.574 56.509 58.100 -0.028 0.000 1.068 17 Y CB 0.852 39.296 38.460 -0.026 0.000 1.294 17 Y HN 0.580 nan 8.280 nan 0.000 0.480 18 G N 0.646 109.522 108.800 0.126 0.000 2.415 18 G HA2 0.558 4.669 3.960 0.253 0.000 0.327 18 G HA3 0.558 4.669 3.960 0.253 0.000 0.327 18 G C -1.855 173.082 174.900 0.061 0.000 1.182 18 G CA -0.962 44.132 45.100 -0.010 0.000 0.924 18 G HN 0.612 nan 8.290 nan 0.000 0.470 19 V N 1.493 121.359 119.914 -0.081 0.000 2.398 19 V HA 0.608 4.879 4.120 0.253 0.000 0.286 19 V C 1.033 177.000 176.094 -0.213 0.000 1.026 19 V CA -0.581 61.686 62.300 -0.054 0.000 0.868 19 V CB 1.410 33.202 31.823 -0.053 0.000 0.982 19 V HN 0.914 nan 8.190 nan 0.000 0.443 20 G N 3.507 112.182 108.800 -0.209 0.000 2.361 20 G HA2 0.469 4.581 3.960 0.253 0.000 0.260 20 G HA3 0.469 4.581 3.960 0.253 0.000 0.260 20 G C 0.140 174.481 174.900 -0.932 0.000 1.261 20 G CA 0.127 44.820 45.100 -0.679 0.000 0.897 20 G HN 1.113 nan 8.290 nan 0.000 0.499 21 A N 3.085 125.405 122.820 -0.834 0.000 2.341 21 A HA 0.672 5.144 4.320 0.253 0.000 0.326 21 A C -0.651 176.651 177.584 -0.469 0.000 1.402 21 A CA -0.623 51.127 52.037 -0.479 0.000 0.957 21 A CB -0.042 18.725 19.000 -0.388 0.000 1.151 21 A HN 0.547 nan 8.150 nan 0.000 0.533 22 F N 1.716 121.710 119.950 0.073 0.000 2.404 22 F HA 0.342 5.038 4.527 0.281 0.000 0.354 22 F C 0.444 176.324 175.800 0.134 0.000 1.122 22 F CA -0.732 57.308 58.000 0.067 0.000 1.080 22 F CB 1.160 40.178 39.000 0.031 0.000 1.131 22 F HN 0.500 nan 8.300 nan 0.000 0.471 23 N N 3.180 122.036 118.700 0.260 0.000 2.503 23 N HA 0.549 5.441 4.740 0.253 0.000 0.267 23 N C -0.936 174.738 175.510 0.273 0.000 1.214 23 N CA -0.257 52.923 53.050 0.216 0.000 0.959 23 N CB 0.736 39.274 38.487 0.084 0.000 1.142 23 N HN 0.541 nan 8.380 nan 0.000 0.455 24 F N -2.085 117.897 119.950 0.055 0.000 2.645 24 F HA 0.592 5.269 4.527 0.249 0.000 0.310 24 F C -0.002 175.800 175.800 0.002 0.000 1.102 24 F CA -1.078 56.927 58.000 0.007 0.000 0.952 24 F CB 0.910 39.929 39.000 0.031 0.000 1.326 24 F HN 0.194 nan 8.300 nan 0.000 0.456 25 V N -1.029 118.844 119.914 -0.067 0.000 3.411 25 V HA 0.455 4.727 4.120 0.253 0.000 0.287 25 V C -0.583 175.577 176.094 0.109 0.000 1.543 25 V CA 0.636 62.847 62.300 -0.147 0.000 1.028 25 V CB -0.471 31.195 31.823 -0.261 0.000 0.840 25 V HN 1.094 nan 8.190 nan 0.000 0.435 26 N N -1.067 117.784 118.700 0.252 0.000 3.449 26 N HA 0.268 5.159 4.740 0.253 0.000 0.312 26 N C 0.153 175.839 175.510 0.294 0.000 1.557 26 N CA -0.201 53.017 53.050 0.281 0.000 0.864 26 N CB 0.552 39.137 38.487 0.163 0.000 1.799 26 N HN -0.079 nan 8.380 nan 0.000 0.554 27 F N 0.972 120.982 119.950 0.100 0.000 2.113 27 F HA 0.104 4.784 4.527 0.255 0.000 0.297 27 F C 1.861 177.687 175.800 0.043 0.000 1.103 27 F CA 1.889 59.923 58.000 0.056 0.000 1.248 27 F CB -0.254 38.773 39.000 0.044 0.000 0.999 27 F HN 0.606 nan 8.300 nan 0.000 0.475 28 E N 0.484 120.563 120.200 -0.202 0.000 2.049 28 E HA -0.260 4.242 4.350 0.253 0.000 0.198 28 E C 2.311 178.794 176.600 -0.196 0.000 1.007 28 E CA 2.417 58.670 56.400 -0.246 0.000 0.809 28 E CB -0.460 29.262 29.700 0.037 0.000 0.749 28 E HN 0.472 nan 8.360 nan 0.000 0.450 29 M N -0.438 119.058 119.600 -0.173 0.000 2.086 29 M HA -0.143 4.489 4.480 0.253 0.000 0.261 29 M C 2.238 178.491 176.300 -0.078 0.000 1.067 29 M CA 1.026 56.260 55.300 -0.111 0.000 1.116 29 M CB -0.322 32.230 32.600 -0.079 0.000 1.348 29 M HN 0.149 nan 8.290 nan 0.000 0.407 30 L N 1.054 122.209 121.223 -0.113 0.000 2.017 30 L HA -0.189 4.303 4.340 0.253 0.000 0.208 30 L C 2.066 178.881 176.870 -0.093 0.000 1.073 30 L CA 1.961 56.681 54.840 -0.201 0.000 0.745 30 L CB -0.897 40.929 42.059 -0.389 0.000 0.894 30 L HN 0.279 nan 8.230 nan 0.000 0.432 31 N N -0.157 118.377 118.700 -0.276 0.000 2.120 31 N HA -0.165 4.727 4.740 0.253 0.000 0.188 31 N C 1.772 177.223 175.510 -0.099 0.000 1.024 31 N CA 1.675 54.576 53.050 -0.248 0.000 0.852 31 N CB -0.267 37.840 38.487 -0.633 0.000 1.003 31 N HN 0.472 nan 8.380 nan 0.000 0.424 32 A N 0.190 122.939 122.820 -0.118 0.000 1.969 32 A HA -0.010 4.462 4.320 0.253 0.000 0.218 32 A C 2.313 179.827 177.584 -0.116 0.000 1.169 32 A CA 0.901 52.894 52.037 -0.073 0.000 0.635 32 A CB -0.593 18.393 19.000 -0.024 0.000 0.810 32 A HN 0.397 nan 8.150 nan 0.000 0.445 33 I N -2.224 118.265 120.570 -0.134 0.000 2.286 33 I HA -0.182 4.140 4.170 0.253 0.000 0.245 33 I C 2.218 178.173 176.117 -0.270 0.000 1.104 33 I CA 1.123 62.272 61.300 -0.252 0.000 1.397 33 I CB -0.332 37.532 38.000 -0.228 0.000 1.072 33 I HN 0.292 nan 8.210 nan 0.000 0.417 34 F N 1.410 121.202 119.950 -0.265 0.000 2.146 34 F HA -0.184 4.498 4.527 0.258 0.000 0.298 34 F C 2.556 178.070 175.800 -0.477 0.000 1.096 34 F CA 1.545 59.333 58.000 -0.353 0.000 1.275 34 F CB -0.290 38.537 39.000 -0.288 0.000 1.008 34 F HN 0.029 nan 8.300 nan 0.000 0.480 35 E N -0.236 119.878 120.200 -0.143 0.000 2.204 35 E HA -0.189 4.312 4.350 0.253 0.000 0.195 35 E C 2.304 178.812 176.600 -0.153 0.000 0.990 35 E CA 0.798 57.110 56.400 -0.147 0.000 0.821 35 E CB -0.256 29.429 29.700 -0.024 0.000 0.750 35 E HN 0.410 nan 8.360 nan 0.000 0.477 36 A N 1.061 123.773 122.820 -0.180 0.000 1.872 36 A HA -0.048 4.424 4.320 0.253 0.000 0.214 36 A C 2.433 179.904 177.584 -0.189 0.000 1.187 36 A CA 1.494 53.420 52.037 -0.185 0.000 0.614 36 A CB -0.935 17.913 19.000 -0.254 0.000 0.826 36 A HN 0.348 nan 8.150 nan 0.000 0.442 37 G N -0.133 108.519 108.800 -0.247 0.000 2.422 37 G HA2 -0.273 3.839 3.960 0.253 0.000 0.218 37 G HA3 -0.273 3.839 3.960 0.253 0.000 0.218 37 G C 1.445 176.233 174.900 -0.188 0.000 1.140 37 G CA 1.325 46.291 45.100 -0.223 0.000 0.775 37 G HN 0.615 nan 8.290 nan 0.000 0.545 38 N N 0.660 119.222 118.700 -0.230 0.000 2.171 38 N HA -0.049 4.843 4.740 0.253 0.000 0.184 38 N C 2.052 177.556 175.510 -0.010 0.000 1.021 38 N CA 1.352 54.329 53.050 -0.121 0.000 0.854 38 N CB -0.189 38.162 38.487 -0.227 0.000 0.994 38 N HN 0.422 nan 8.380 nan 0.000 0.426 39 E N -0.691 119.482 120.200 -0.044 0.000 2.358 39 E HA -0.025 4.477 4.350 0.253 0.000 0.195 39 E C 0.627 177.212 176.600 -0.025 0.000 1.010 39 E CA 0.547 56.937 56.400 -0.017 0.000 0.856 39 E CB 0.184 29.868 29.700 -0.026 0.000 0.795 39 E HN 0.379 nan 8.360 nan 0.000 0.504 40 E N 0.337 120.509 120.200 -0.045 0.000 2.498 40 E HA 0.067 4.569 4.350 0.253 0.000 0.203 40 E C -0.261 176.318 176.600 -0.035 0.000 1.013 40 E CA -0.173 56.200 56.400 -0.044 0.000 0.927 40 E CB 0.364 30.029 29.700 -0.059 0.000 1.012 40 E HN 0.125 nan 8.360 nan 0.000 0.482 41 N N 1.476 120.165 118.700 -0.019 0.000 2.714 41 N HA -0.169 4.723 4.740 0.253 0.000 0.252 41 N C -0.644 174.849 175.510 -0.029 0.000 1.014 41 N CA 0.932 53.982 53.050 0.000 0.000 0.735 41 N CB -1.138 37.357 38.487 0.013 0.000 0.924 41 N HN 0.071 nan 8.380 nan 0.000 0.540 42 S N 0.276 115.946 115.700 -0.050 0.000 2.503 42 S HA 0.600 5.222 4.470 0.253 0.000 0.301 42 S C -2.462 172.113 174.600 -0.041 0.000 1.087 42 S CA -1.362 56.815 58.200 -0.038 0.000 1.042 42 S CB 1.935 65.123 63.200 -0.020 0.000 1.043 42 S HN 0.003 nan 8.310 nan 0.000 0.489 43 P HA 0.160 nan 4.420 nan 0.000 0.267 43 P C -1.052 176.254 177.300 0.009 0.000 1.200 43 P CA -0.116 62.991 63.100 0.012 0.000 0.772 43 P CB 0.338 32.093 31.700 0.090 0.000 0.855 44 L N 3.058 124.246 121.223 -0.058 0.000 2.305 44 L HA 0.423 4.915 4.340 0.253 0.000 0.284 44 L C -0.105 176.748 176.870 -0.028 0.000 1.013 44 L CA -0.695 54.093 54.840 -0.087 0.000 0.819 44 L CB 0.922 42.755 42.059 -0.377 0.000 1.227 44 L HN 0.287 nan 8.230 nan 0.000 0.417 45 F N 4.875 124.795 119.950 -0.049 0.000 2.325 45 F HA 0.507 5.203 4.527 0.282 0.000 0.369 45 F C -0.108 175.693 175.800 0.001 0.000 1.095 45 F CA -0.368 57.596 58.000 -0.060 0.000 1.082 45 F CB 0.803 39.715 39.000 -0.147 0.000 1.289 45 F HN 0.227 nan 8.300 nan 0.000 0.462 46 I N 5.704 126.288 120.570 0.024 0.000 2.339 46 I HA 0.326 4.648 4.170 0.253 0.000 0.290 46 I C -0.715 175.573 176.117 0.286 0.000 0.994 46 I CA -0.545 60.854 61.300 0.164 0.000 1.191 46 I CB 1.424 39.449 38.000 0.042 0.000 1.343 46 I HN 0.512 nan 8.210 nan 0.000 0.458 47 Q N 5.573 125.610 119.800 0.395 0.000 2.413 47 Q HA 0.916 5.408 4.340 0.253 0.000 0.276 47 Q C -1.499 174.680 176.000 0.297 0.000 1.099 47 Q CA -1.209 54.846 55.803 0.419 0.000 0.814 47 Q CB 2.955 31.975 28.738 0.471 0.000 1.379 47 Q HN 0.660 nan 8.270 nan 0.000 0.436 48 A N 1.295 124.260 122.820 0.242 0.000 2.381 48 A HA 0.597 5.069 4.320 0.253 0.000 0.299 48 A C -0.240 177.375 177.584 0.053 0.000 1.049 48 A CA -0.588 51.463 52.037 0.023 0.000 0.715 48 A CB 1.548 20.502 19.000 -0.077 0.000 1.222 48 A HN 0.865 nan 8.150 nan 0.000 0.428 49 S N 1.552 117.254 115.700 0.004 0.000 2.596 49 S HA 0.169 4.791 4.470 0.253 0.000 0.260 49 S C 0.658 175.250 174.600 -0.015 0.000 1.336 49 S CA 0.266 58.476 58.200 0.017 0.000 0.993 49 S CB 0.429 63.625 63.200 -0.007 0.000 0.923 49 S HN 0.697 nan 8.310 nan 0.000 0.567 50 E N 0.915 121.109 120.200 -0.010 0.000 2.204 50 E HA -0.052 4.450 4.350 0.253 0.000 0.194 50 E C 2.078 178.669 176.600 -0.015 0.000 0.989 50 E CA 0.905 57.290 56.400 -0.025 0.000 0.824 50 E CB -0.633 29.056 29.700 -0.018 0.000 0.756 50 E HN 0.882 nan 8.360 nan 0.000 0.477 51 G N 1.107 109.896 108.800 -0.019 0.000 2.403 51 G HA2 -0.172 3.940 3.960 0.253 0.000 0.216 51 G HA3 -0.172 3.940 3.960 0.253 0.000 0.216 51 G C 1.656 176.556 174.900 -0.000 0.000 1.154 51 G CA 0.660 45.752 45.100 -0.012 0.000 0.784 51 G HN 0.321 nan 8.290 nan 0.000 0.538 52 A N 0.775 123.572 122.820 -0.037 0.000 1.898 52 A HA 0.136 4.608 4.320 0.253 0.000 0.216 52 A C 2.353 179.943 177.584 0.010 0.000 1.181 52 A CA 0.981 52.985 52.037 -0.056 0.000 0.620 52 A CB -0.296 18.598 19.000 -0.176 0.000 0.819 52 A HN 0.351 nan 8.150 nan 0.000 0.442 53 I N -0.726 119.845 120.570 0.001 0.000 2.315 53 I HA -0.233 4.088 4.170 0.253 0.000 0.248 53 I C 2.500 178.642 176.117 0.042 0.000 1.117 53 I CA 1.767 63.086 61.300 0.031 0.000 1.404 53 I CB -0.188 37.819 38.000 0.012 0.000 1.071 53 I HN 0.281 nan 8.210 nan 0.000 0.419 54 K N 0.826 121.251 120.400 0.041 0.000 2.057 54 K HA -0.259 4.213 4.320 0.253 0.000 0.207 54 K C 2.199 178.841 176.600 0.070 0.000 1.049 54 K CA 1.694 58.008 56.287 0.044 0.000 0.931 54 K CB -0.517 32.008 32.500 0.042 0.000 0.714 54 K HN 0.282 nan 8.250 nan 0.000 0.440 55 Y N -0.049 120.235 120.300 -0.026 0.000 2.200 55 Y HA -0.076 4.627 4.550 0.255 0.000 0.290 55 Y C 1.815 177.709 175.900 -0.010 0.000 1.137 55 Y CA 1.903 59.990 58.100 -0.022 0.000 1.163 55 Y CB 0.086 38.525 38.460 -0.036 0.000 0.988 55 Y HN 0.030 nan 8.280 nan 0.000 0.518 56 M N -0.749 118.892 119.600 0.067 0.000 2.325 56 M HA 0.211 4.842 4.480 0.253 0.000 0.265 56 M C 0.608 176.904 176.300 -0.006 0.000 1.094 56 M CA 0.987 56.295 55.300 0.013 0.000 1.161 56 M CB 0.204 32.869 32.600 0.108 0.000 1.358 56 M HN 0.278 nan 8.290 nan 0.000 0.446 57 G N 1.063 109.876 108.800 0.021 0.000 3.338 57 G HA2 -0.177 3.935 3.960 0.253 0.000 0.686 57 G HA3 -0.177 3.935 3.960 0.253 0.000 0.686 57 G C -0.008 174.934 174.900 0.070 0.000 1.053 57 G CA -0.591 44.525 45.100 0.028 0.000 0.852 57 G HN 0.436 nan 8.290 nan 0.000 0.545 58 I N 0.911 121.530 120.570 0.082 0.000 2.530 58 I HA -0.182 4.140 4.170 0.253 0.000 0.257 58 I C 2.465 178.673 176.117 0.152 0.000 1.179 58 I CA 2.255 63.645 61.300 0.150 0.000 1.440 58 I CB 0.042 38.118 38.000 0.128 0.000 1.087 58 I HN 0.750 nan 8.210 nan 0.000 0.440 59 D N 0.254 120.710 120.400 0.093 0.000 2.149 59 D HA -0.277 4.515 4.640 0.253 0.000 0.201 59 D C 2.015 178.359 176.300 0.072 0.000 0.972 59 D CA 1.124 55.168 54.000 0.074 0.000 0.835 59 D CB -0.486 40.341 40.800 0.045 0.000 0.966 59 D HN 0.314 nan 8.370 nan 0.000 0.476 60 M N 1.183 120.828 119.600 0.075 0.000 2.193 60 M HA 0.222 4.854 4.480 0.253 0.000 0.265 60 M C 2.122 178.504 176.300 0.137 0.000 1.071 60 M CA 1.423 56.773 55.300 0.083 0.000 1.140 60 M CB -0.483 32.158 32.600 0.068 0.000 1.369 60 M HN 0.059 nan 8.290 nan 0.000 0.423 61 A N -0.569 122.355 122.820 0.173 0.000 1.873 61 A HA -0.143 4.328 4.320 0.253 0.000 0.218 61 A C 2.136 179.843 177.584 0.205 0.000 1.193 61 A CA 2.390 54.588 52.037 0.268 0.000 0.629 61 A CB -1.367 17.779 19.000 0.243 0.000 0.826 61 A HN 0.385 nan 8.150 nan 0.000 0.447 62 V N -0.228 119.743 119.914 0.095 0.000 2.453 62 V HA -0.109 4.163 4.120 0.253 0.000 0.247 62 V C 2.797 178.894 176.094 0.006 0.000 1.048 62 V CA 1.744 64.032 62.300 -0.019 0.000 1.049 62 V CB -1.446 30.371 31.823 -0.010 0.000 0.672 62 V HN 0.628 nan 8.190 nan 0.000 0.457 63 G N -0.492 108.330 108.800 0.037 0.000 2.418 63 G HA2 -0.256 3.856 3.960 0.253 0.000 0.217 63 G HA3 -0.256 3.856 3.960 0.253 0.000 0.217 63 G C 1.622 176.526 174.900 0.008 0.000 1.158 63 G CA 1.022 46.134 45.100 0.019 0.000 0.771 63 G HN 0.409 nan 8.290 nan 0.000 0.545 64 M N 0.027 119.649 119.600 0.037 0.000 2.175 64 M HA -0.036 4.595 4.480 0.253 0.000 0.264 64 M C 2.680 178.945 176.300 -0.059 0.000 1.063 64 M CA 0.814 56.125 55.300 0.019 0.000 1.119 64 M CB -0.243 32.415 32.600 0.096 0.000 1.377 64 M HN 0.117 nan 8.290 nan 0.000 0.415 65 V N 0.607 120.491 119.914 -0.050 0.000 2.358 65 V HA -0.261 4.011 4.120 0.253 0.000 0.246 65 V C 2.186 178.238 176.094 -0.069 0.000 1.047 65 V CA 1.728 63.988 62.300 -0.066 0.000 1.035 65 V CB -0.696 31.112 31.823 -0.026 0.000 0.658 65 V HN 0.447 nan 8.190 nan 0.000 0.452 66 K N -0.235 120.135 120.400 -0.050 0.000 2.097 66 K HA -0.094 4.378 4.320 0.253 0.000 0.206 66 K C 2.032 178.592 176.600 -0.068 0.000 1.049 66 K CA 1.484 57.745 56.287 -0.042 0.000 0.933 66 K CB -0.279 32.204 32.500 -0.029 0.000 0.717 66 K HN 0.414 nan 8.250 nan 0.000 0.442 67 I N 0.666 121.184 120.570 -0.087 0.000 2.252 67 I HA -0.264 4.057 4.170 0.253 0.000 0.245 67 I C 2.304 178.316 176.117 -0.174 0.000 1.102 67 I CA 0.862 62.099 61.300 -0.104 0.000 1.385 67 I CB -0.150 37.800 38.000 -0.083 0.000 1.064 67 I HN 0.173 nan 8.210 nan 0.000 0.414 68 M N -0.285 119.135 119.600 -0.300 0.000 2.229 68 M HA -0.182 4.450 4.480 0.253 0.000 0.264 68 M C 2.469 178.531 176.300 -0.397 0.000 1.063 68 M CA 1.477 56.422 55.300 -0.592 0.000 1.114 68 M CB -1.376 30.356 32.600 -1.447 0.000 1.387 68 M HN 0.367 nan 8.290 nan 0.000 0.420 69 C N 0.462 119.660 119.300 -0.169 0.000 2.435 69 C HA -0.085 4.527 4.460 0.253 0.000 0.279 69 C C 2.550 177.558 174.990 0.030 0.000 1.321 69 C CA 0.552 59.608 59.018 0.063 0.000 1.752 69 C CB -0.775 27.013 27.740 0.079 0.000 1.959 69 C HN 0.516 nan 8.230 nan 0.000 0.500 70 E N 1.116 121.291 120.200 -0.042 0.000 2.107 70 E HA -0.153 4.349 4.350 0.253 0.000 0.191 70 E C 2.179 178.729 176.600 -0.083 0.000 0.982 70 E CA 0.921 57.293 56.400 -0.046 0.000 0.809 70 E CB -0.397 29.268 29.700 -0.058 0.000 0.756 70 E HN 0.784 nan 8.360 nan 0.000 0.459 71 R N -0.721 119.673 120.500 -0.176 0.000 2.310 71 R HA 0.017 4.509 4.340 0.253 0.000 0.202 71 R C 0.024 175.985 176.300 -0.566 0.000 0.933 71 R CA 0.487 56.372 56.100 -0.358 0.000 1.054 71 R CB -0.010 30.013 30.300 -0.462 0.000 0.985 71 R HN 0.020 nan 8.270 nan 0.000 0.489 72 Y N 0.086 120.408 120.300 0.037 0.000 2.497 72 Y HA 0.380 5.083 4.550 0.255 0.000 0.333 72 Y C -2.170 173.773 175.900 0.071 0.000 1.046 72 Y CA -2.835 55.327 58.100 0.103 0.000 1.160 72 Y CB 1.929 40.454 38.460 0.108 0.000 1.123 72 Y HN 0.022 nan 8.280 nan 0.000 0.638 73 P HA -0.110 nan 4.420 nan 0.000 0.237 73 P C 1.045 178.450 177.300 0.176 0.000 1.178 73 P CA 1.427 64.621 63.100 0.157 0.000 0.766 73 P CB 0.091 31.864 31.700 0.122 0.000 0.876 74 H N -1.883 117.257 119.070 0.117 0.000 2.586 74 H HA 0.263 4.971 4.556 0.255 0.000 0.273 74 H C 0.294 175.670 175.328 0.081 0.000 0.997 74 H CA -0.252 55.848 56.048 0.086 0.000 1.177 74 H CB -0.212 29.597 29.762 0.078 0.000 1.471 74 H HN 0.115 nan 8.280 nan 0.000 0.538 75 I N 3.625 124.008 120.570 -0.312 0.000 2.312 75 I HA 0.264 4.586 4.170 0.253 0.000 0.290 75 I C -2.508 173.558 176.117 -0.086 0.000 1.008 75 I CA -2.267 58.886 61.300 -0.246 0.000 1.226 75 I CB 1.669 39.475 38.000 -0.323 0.000 1.371 75 I HN -0.178 nan 8.210 nan 0.000 0.468 76 P HA 0.085 nan 4.420 nan 0.000 0.266 76 P C -0.759 176.501 177.300 -0.068 0.000 1.215 76 P CA 0.081 63.164 63.100 -0.029 0.000 0.763 76 P CB 0.605 32.304 31.700 -0.001 0.000 0.806 77 V N 3.570 123.443 119.914 -0.068 0.000 2.531 77 V HA 0.640 4.912 4.120 0.253 0.000 0.301 77 V C -0.004 175.992 176.094 -0.164 0.000 1.034 77 V CA -0.779 61.447 62.300 -0.123 0.000 0.865 77 V CB 1.839 33.634 31.823 -0.046 0.000 0.995 77 V HN 0.571 nan 8.190 nan 0.000 0.424 78 A N 5.183 127.812 122.820 -0.318 0.000 2.271 78 A HA 0.801 5.273 4.320 0.253 0.000 0.317 78 A C -0.980 176.346 177.584 -0.431 0.000 1.245 78 A CA -0.496 51.253 52.037 -0.479 0.000 0.857 78 A CB 0.961 19.360 19.000 -1.003 0.000 1.175 78 A HN 0.760 nan 8.150 nan 0.000 0.512 79 L N 3.136 124.216 121.223 -0.239 0.000 2.260 79 L HA 0.494 4.986 4.340 0.253 0.000 0.289 79 L C -0.410 176.489 176.870 0.049 0.000 1.057 79 L CA 0.097 54.833 54.840 -0.174 0.000 0.811 79 L CB 0.302 42.144 42.059 -0.362 0.000 1.184 79 L HN 0.776 nan 8.230 nan 0.000 0.429 80 H N 3.907 123.057 119.070 0.134 0.000 2.529 80 H HA 0.514 5.226 4.556 0.260 0.000 0.348 80 H C -1.146 174.484 175.328 0.503 0.000 1.079 80 H CA -0.849 55.410 56.048 0.352 0.000 1.198 80 H CB 1.500 31.488 29.762 0.377 0.000 1.521 80 H HN 0.628 nan 8.280 nan 0.000 0.514 81 L N 4.516 125.649 121.223 -0.149 0.000 2.315 81 L HA 0.244 4.736 4.340 0.253 0.000 0.283 81 L C -0.623 176.052 176.870 -0.325 0.000 1.089 81 L CA -0.116 54.562 54.840 -0.269 0.000 0.833 81 L CB 0.285 42.037 42.059 -0.513 0.000 1.170 81 L HN 0.697 nan 8.230 nan 0.000 0.442 82 D N 4.709 125.123 120.400 0.023 0.000 2.313 82 D HA 0.203 4.995 4.640 0.253 0.000 0.239 82 D C -0.207 176.201 176.300 0.180 0.000 1.142 82 D CA 0.477 54.582 54.000 0.175 0.000 0.847 82 D CB 0.132 41.082 40.800 0.251 0.000 1.082 82 D HN 0.611 nan 8.370 nan 0.000 0.480 83 H N 1.811 120.963 119.070 0.136 0.000 2.827 83 H HA -0.120 4.580 4.556 0.239 0.000 0.330 83 H C 0.373 175.718 175.328 0.028 0.000 1.236 83 H CA 0.832 56.939 56.048 0.099 0.000 1.165 83 H CB -1.224 28.592 29.762 0.090 0.000 1.532 83 H HN 0.496 nan 8.280 nan 0.000 0.434 84 G N 0.977 109.809 108.800 0.054 0.000 2.343 84 G HA2 0.250 4.361 3.960 0.253 0.000 0.254 84 G HA3 0.250 4.361 3.960 0.253 0.000 0.254 84 G C 1.165 176.099 174.900 0.057 0.000 1.277 84 G CA 0.260 45.361 45.100 0.002 0.000 0.909 84 G HN 0.428 nan 8.290 nan 0.000 0.502 85 T N -1.325 113.264 114.554 0.059 0.000 3.044 85 T HA 0.238 4.740 4.350 0.253 0.000 0.250 85 T C 1.078 175.838 174.700 0.100 0.000 1.081 85 T CA 0.745 62.905 62.100 0.100 0.000 1.040 85 T CB 0.058 68.976 68.868 0.084 0.000 0.962 85 T HN 0.818 nan 8.240 nan 0.000 0.506 86 T N -1.876 112.714 114.554 0.061 0.000 2.883 86 T HA 0.563 5.065 4.350 0.253 0.000 0.301 86 T C 0.275 175.019 174.700 0.074 0.000 1.158 86 T CA -0.941 61.208 62.100 0.082 0.000 1.007 86 T CB 1.385 70.299 68.868 0.075 0.000 1.186 86 T HN -0.056 nan 8.240 nan 0.000 0.499 87 F N 1.517 121.452 119.950 -0.025 0.000 2.134 87 F HA 0.006 4.684 4.527 0.252 0.000 0.299 87 F C 2.091 177.868 175.800 -0.039 0.000 1.097 87 F CA 1.733 59.710 58.000 -0.038 0.000 1.264 87 F CB -0.245 38.730 39.000 -0.042 0.000 1.001 87 F HN 0.702 nan 8.300 nan 0.000 0.479 88 E N -0.015 120.256 120.200 0.117 0.000 2.077 88 E HA -0.205 4.297 4.350 0.253 0.000 0.193 88 E C 2.464 178.990 176.600 -0.122 0.000 0.989 88 E CA 1.441 57.842 56.400 0.001 0.000 0.800 88 E CB -0.707 29.044 29.700 0.085 0.000 0.746 88 E HN 0.369 nan 8.360 nan 0.000 0.452 89 S N -0.587 115.057 115.700 -0.094 0.000 2.356 89 S HA -0.182 4.439 4.470 0.253 0.000 0.223 89 S C 2.035 176.507 174.600 -0.213 0.000 1.032 89 S CA 1.359 59.483 58.200 -0.126 0.000 1.005 89 S CB -0.524 62.625 63.200 -0.085 0.000 0.867 89 S HN 0.462 nan 8.310 nan 0.000 0.449 90 C N 1.280 120.434 119.300 -0.243 0.000 2.435 90 C HA 0.043 4.654 4.460 0.253 0.000 0.279 90 C C 2.613 177.398 174.990 -0.342 0.000 1.321 90 C CA 0.889 59.731 59.018 -0.292 0.000 1.752 90 C CB -1.424 26.157 27.740 -0.264 0.000 1.959 90 C HN 0.748 nan 8.230 nan 0.000 0.500 91 E N 0.938 120.871 120.200 -0.445 0.000 2.150 91 E HA -0.174 4.328 4.350 0.253 0.000 0.193 91 E C 2.065 178.535 176.600 -0.216 0.000 0.985 91 E CA 0.941 57.099 56.400 -0.403 0.000 0.814 91 E CB 0.025 29.414 29.700 -0.518 0.000 0.752 91 E HN 0.588 nan 8.360 nan 0.000 0.466 92 K N 0.043 120.329 120.400 -0.190 0.000 2.057 92 K HA -0.069 4.403 4.320 0.253 0.000 0.206 92 K C 2.169 178.692 176.600 -0.128 0.000 1.050 92 K CA 0.919 57.132 56.287 -0.124 0.000 0.935 92 K CB -0.082 32.353 32.500 -0.108 0.000 0.715 92 K HN 0.081 nan 8.250 nan 0.000 0.439 93 A N 1.194 123.862 122.820 -0.253 0.000 1.902 93 A HA -0.136 4.336 4.320 0.253 0.000 0.217 93 A C 2.384 179.944 177.584 -0.041 0.000 1.181 93 A CA 1.458 53.262 52.037 -0.389 0.000 0.623 93 A CB -0.752 17.744 19.000 -0.840 0.000 0.818 93 A HN 0.064 nan 8.150 nan 0.000 0.443 94 V N 0.478 120.350 119.914 -0.071 0.000 2.287 94 V HA -0.249 4.023 4.120 0.253 0.000 0.248 94 V C 2.474 178.592 176.094 0.040 0.000 1.053 94 V CA 2.231 64.535 62.300 0.006 0.000 1.027 94 V CB -0.557 31.235 31.823 -0.052 0.000 0.646 94 V HN 0.436 nan 8.190 nan 0.000 0.447 95 K N 0.198 120.604 120.400 0.009 0.000 2.217 95 K HA 0.068 4.540 4.320 0.253 0.000 0.202 95 K C 2.103 178.739 176.600 0.060 0.000 1.051 95 K CA 1.308 57.609 56.287 0.024 0.000 0.952 95 K CB -0.560 31.941 32.500 0.002 0.000 0.736 95 K HN 0.492 nan 8.250 nan 0.000 0.453 96 A N 0.097 122.979 122.820 0.104 0.000 2.067 96 A HA 0.177 4.649 4.320 0.253 0.000 0.217 96 A C 1.485 179.169 177.584 0.166 0.000 1.156 96 A CA 1.498 53.628 52.037 0.154 0.000 0.683 96 A CB -0.041 19.098 19.000 0.232 0.000 0.808 96 A HN 0.374 nan 8.150 nan 0.000 0.455 97 G N -2.690 106.221 108.800 0.185 0.000 2.227 97 G HA2 -0.111 4.000 3.960 0.253 0.000 0.168 97 G HA3 -0.111 4.000 3.960 0.253 0.000 0.168 97 G C 0.023 174.981 174.900 0.096 0.000 1.006 97 G CA -0.355 44.807 45.100 0.104 0.000 0.684 97 G HN 0.231 nan 8.290 nan 0.000 0.489 98 F N 1.725 121.681 119.950 0.010 0.000 2.553 98 F HA 0.351 5.026 4.527 0.248 0.000 0.356 98 F C 2.122 177.928 175.800 0.009 0.000 1.142 98 F CA 1.517 59.523 58.000 0.010 0.000 1.322 98 F CB 1.253 40.248 39.000 -0.009 0.000 1.126 98 F HN 0.098 nan 8.300 nan 0.000 0.599 99 T N -2.283 112.352 114.554 0.135 0.000 3.023 99 T HA 0.209 4.711 4.350 0.253 0.000 0.253 99 T C 0.248 175.042 174.700 0.156 0.000 1.038 99 T CA 0.057 62.214 62.100 0.095 0.000 0.962 99 T CB 0.206 69.083 68.868 0.014 0.000 1.018 99 T HN 0.411 nan 8.240 nan 0.000 0.521 100 S N 0.483 116.324 115.700 0.235 0.000 2.535 100 S HA 0.629 5.251 4.470 0.253 0.000 0.272 100 S C -1.418 173.286 174.600 0.173 0.000 1.149 100 S CA -0.457 57.938 58.200 0.326 0.000 0.888 100 S CB 1.646 65.211 63.200 0.608 0.000 1.110 100 S HN 0.860 nan 8.310 nan 0.000 0.463 101 V N 2.416 122.363 119.914 0.055 0.000 2.925 101 V HA 0.748 5.019 4.120 0.253 0.000 0.311 101 V C -0.619 175.420 176.094 -0.093 0.000 1.104 101 V CA -0.917 61.274 62.300 -0.182 0.000 0.954 101 V CB 1.889 33.624 31.823 -0.146 0.000 1.022 101 V HN 0.967 nan 8.190 nan 0.000 0.427 102 M N 4.438 123.939 119.600 -0.166 0.000 2.294 102 M HA 0.664 5.295 4.480 0.253 0.000 0.335 102 M C -1.603 174.694 176.300 -0.005 0.000 1.079 102 M CA -0.911 54.410 55.300 0.036 0.000 0.982 102 M CB 1.613 34.310 32.600 0.162 0.000 1.651 102 M HN 0.884 nan 8.290 nan 0.000 0.437 103 I N 5.329 125.914 120.570 0.024 0.000 2.347 103 I HA 0.270 4.592 4.170 0.253 0.000 0.283 103 I C -0.938 175.216 176.117 0.062 0.000 1.058 103 I CA -0.071 61.249 61.300 0.033 0.000 1.202 103 I CB 0.522 38.539 38.000 0.028 0.000 1.386 103 I HN 0.529 nan 8.210 nan 0.000 0.475 104 D N 6.440 126.893 120.400 0.088 0.000 2.393 104 D HA 0.468 5.260 4.640 0.253 0.000 0.232 104 D C 0.119 176.521 176.300 0.170 0.000 1.192 104 D CA 0.027 54.101 54.000 0.123 0.000 0.882 104 D CB 0.991 41.929 40.800 0.230 0.000 1.038 104 D HN 0.591 nan 8.370 nan 0.000 0.499 105 A N 2.721 125.604 122.820 0.105 0.000 2.643 105 A HA 0.148 4.620 4.320 0.253 0.000 0.295 105 A C 1.474 179.033 177.584 -0.042 0.000 1.065 105 A CA -0.068 52.009 52.037 0.067 0.000 0.986 105 A CB -0.178 18.833 19.000 0.018 0.000 1.212 105 A HN 0.415 nan 8.150 nan 0.000 0.516 106 S N 0.325 116.031 115.700 0.009 0.000 2.507 106 S HA -0.176 4.446 4.470 0.253 0.000 0.235 106 S C 1.629 176.218 174.600 -0.018 0.000 0.988 106 S CA 1.120 59.297 58.200 -0.038 0.000 0.944 106 S CB -0.870 62.307 63.200 -0.038 0.000 0.762 106 S HN 0.845 nan 8.310 nan 0.000 0.526 107 H N -0.198 118.869 119.070 -0.005 0.000 2.548 107 H HA 0.190 4.895 4.556 0.248 0.000 0.268 107 H C 0.425 175.678 175.328 -0.125 0.000 0.975 107 H CA 0.292 56.294 56.048 -0.077 0.000 1.195 107 H CB -0.577 29.113 29.762 -0.121 0.000 1.397 107 H HN 0.448 nan 8.280 nan 0.000 0.572 108 H N 0.985 119.782 119.070 -0.455 0.000 2.509 108 H HA 0.477 5.184 4.556 0.250 0.000 0.359 108 H C 0.328 175.595 175.328 -0.102 0.000 1.253 108 H CA 0.021 55.906 56.048 -0.272 0.000 1.373 108 H CB 1.323 30.893 29.762 -0.319 0.000 1.555 108 H HN 0.370 nan 8.280 nan 0.000 0.586 109 A N 1.139 124.025 122.820 0.109 0.000 2.386 109 A HA -0.007 4.465 4.320 0.253 0.000 0.246 109 A C 1.229 178.890 177.584 0.129 0.000 1.089 109 A CA -0.183 51.919 52.037 0.109 0.000 0.790 109 A CB -0.159 18.906 19.000 0.109 0.000 1.042 109 A HN 0.769 nan 8.150 nan 0.000 0.497 110 F N 0.498 120.467 119.950 0.032 0.000 2.063 110 F HA -0.260 4.417 4.527 0.249 0.000 0.298 110 F C 1.983 177.835 175.800 0.086 0.000 1.109 110 F CA 2.845 60.880 58.000 0.059 0.000 1.212 110 F CB -0.232 38.800 39.000 0.054 0.000 0.973 110 F HN 0.760 nan 8.300 nan 0.000 0.480 111 E N 0.382 120.671 120.200 0.150 0.000 2.058 111 E HA -0.215 4.286 4.350 0.253 0.000 0.194 111 E C 2.023 178.562 176.600 -0.102 0.000 0.997 111 E CA 1.903 58.315 56.400 0.020 0.000 0.801 111 E CB -0.368 29.396 29.700 0.107 0.000 0.746 111 E HN 0.528 nan 8.360 nan 0.000 0.450 112 E N 0.207 120.364 120.200 -0.072 0.000 2.051 112 E HA -0.166 4.336 4.350 0.253 0.000 0.192 112 E C 1.853 178.326 176.600 -0.212 0.000 0.991 112 E CA 1.119 57.422 56.400 -0.163 0.000 0.799 112 E CB -0.212 29.376 29.700 -0.185 0.000 0.748 112 E HN 0.110 nan 8.360 nan 0.000 0.449 113 N N 0.445 119.062 118.700 -0.139 0.000 2.094 113 N HA -0.176 4.716 4.740 0.253 0.000 0.191 113 N C 1.666 177.180 175.510 0.007 0.000 1.023 113 N CA 0.878 53.890 53.050 -0.064 0.000 0.857 113 N CB -0.204 38.263 38.487 -0.034 0.000 1.013 113 N HN 0.140 nan 8.380 nan 0.000 0.426 114 L N 1.431 122.573 121.223 -0.135 0.000 2.056 114 L HA -0.008 4.484 4.340 0.253 0.000 0.207 114 L C 2.268 178.971 176.870 -0.279 0.000 1.078 114 L CA 1.763 56.402 54.840 -0.335 0.000 0.749 114 L CB -0.999 40.707 42.059 -0.588 0.000 0.901 114 L HN 0.276 nan 8.230 nan 0.000 0.433 115 E N -0.817 119.256 120.200 -0.211 0.000 2.058 115 E HA -0.274 4.228 4.350 0.253 0.000 0.194 115 E C 2.184 178.690 176.600 -0.156 0.000 0.997 115 E CA 1.666 57.963 56.400 -0.172 0.000 0.801 115 E CB -0.240 29.371 29.700 -0.149 0.000 0.746 115 E HN 0.407 nan 8.360 nan 0.000 0.450 116 L N 0.854 121.988 121.223 -0.148 0.000 2.027 116 L HA -0.122 4.370 4.340 0.253 0.000 0.206 116 L C 2.315 179.153 176.870 -0.055 0.000 1.074 116 L CA 2.152 56.932 54.840 -0.099 0.000 0.745 116 L CB -0.963 41.029 42.059 -0.110 0.000 0.898 116 L HN 0.108 nan 8.230 nan 0.000 0.433 117 T N -0.744 113.769 114.554 -0.069 0.000 2.684 117 T HA -0.175 4.327 4.350 0.253 0.000 0.267 117 T C 1.971 176.586 174.700 -0.141 0.000 1.036 117 T CA 1.735 63.793 62.100 -0.069 0.000 1.148 117 T CB -0.368 68.473 68.868 -0.046 0.000 0.863 117 T HN 0.415 nan 8.240 nan 0.000 0.436 118 S N 0.737 116.316 115.700 -0.201 0.000 2.368 118 S HA -0.102 4.520 4.470 0.253 0.000 0.225 118 S C 2.006 176.531 174.600 -0.126 0.000 1.030 118 S CA 1.164 59.242 58.200 -0.202 0.000 0.999 118 S CB -0.232 62.841 63.200 -0.210 0.000 0.844 118 S HN 0.508 nan 8.310 nan 0.000 0.459 119 K N 1.102 121.454 120.400 -0.080 0.000 2.057 119 K HA -0.068 4.403 4.320 0.253 0.000 0.207 119 K C 1.903 178.591 176.600 0.146 0.000 1.049 119 K CA 1.214 57.492 56.287 -0.017 0.000 0.931 119 K CB -0.190 32.254 32.500 -0.094 0.000 0.714 119 K HN 0.179 nan 8.250 nan 0.000 0.440 120 V N 0.756 120.757 119.914 0.145 0.000 2.427 120 V HA -0.202 4.070 4.120 0.253 0.000 0.248 120 V C 2.307 178.384 176.094 -0.028 0.000 1.051 120 V CA 1.318 63.680 62.300 0.103 0.000 1.048 120 V CB -0.050 31.790 31.823 0.029 0.000 0.666 120 V HN 0.158 nan 8.190 nan 0.000 0.456 121 V N -0.248 119.593 119.914 -0.121 0.000 2.295 121 V HA -0.268 4.004 4.120 0.253 0.000 0.246 121 V C 2.496 178.419 176.094 -0.285 0.000 1.049 121 V CA 2.211 64.326 62.300 -0.309 0.000 1.024 121 V CB -0.580 30.984 31.823 -0.432 0.000 0.648 121 V HN 0.458 nan 8.190 nan 0.000 0.447 122 K N -0.326 119.988 120.400 -0.144 0.000 2.097 122 K HA -0.157 4.315 4.320 0.253 0.000 0.206 122 K C 2.102 178.718 176.600 0.027 0.000 1.049 122 K CA 1.617 57.871 56.287 -0.055 0.000 0.933 122 K CB -0.359 32.123 32.500 -0.030 0.000 0.717 122 K HN 0.323 nan 8.250 nan 0.000 0.442 123 M N -0.242 119.395 119.600 0.062 0.000 2.098 123 M HA -0.037 4.595 4.480 0.253 0.000 0.262 123 M C 1.956 178.281 176.300 0.041 0.000 1.072 123 M CA 2.040 57.387 55.300 0.078 0.000 1.133 123 M CB -0.618 32.053 32.600 0.119 0.000 1.344 123 M HN 0.138 nan 8.290 nan 0.000 0.414 124 A N -0.378 122.456 122.820 0.024 0.000 1.902 124 A HA -0.212 4.260 4.320 0.253 0.000 0.217 124 A C 1.913 179.590 177.584 0.154 0.000 1.181 124 A CA 1.677 53.749 52.037 0.058 0.000 0.623 124 A CB -1.407 17.624 19.000 0.051 0.000 0.818 124 A HN 0.762 nan 8.150 nan 0.000 0.443 125 H N -1.416 117.648 119.070 -0.010 0.000 2.456 125 H HA -0.114 4.593 4.556 0.250 0.000 0.296 125 H C 1.998 177.328 175.328 0.003 0.000 1.079 125 H CA 1.075 57.120 56.048 -0.005 0.000 1.322 125 H CB 0.104 29.858 29.762 -0.012 0.000 1.388 125 H HN 0.560 nan 8.280 nan 0.000 0.538 126 N N 0.840 119.618 118.700 0.129 0.000 2.381 126 N HA -0.070 4.822 4.740 0.253 0.000 0.182 126 N C 1.324 176.864 175.510 0.050 0.000 1.025 126 N CA 0.876 53.970 53.050 0.073 0.000 0.888 126 N CB 0.114 38.637 38.487 0.060 0.000 0.965 126 N HN 0.261 nan 8.380 nan 0.000 0.438 127 A N -1.098 121.752 122.820 0.050 0.000 2.430 127 A HA 0.520 4.992 4.320 0.253 0.000 0.243 127 A C 1.060 178.663 177.584 0.031 0.000 1.254 127 A CA 0.194 52.252 52.037 0.036 0.000 0.914 127 A CB -0.508 18.511 19.000 0.031 0.000 0.998 127 A HN 0.306 nan 8.150 nan 0.000 0.515 128 G N -0.538 108.277 108.800 0.025 0.000 2.272 128 G HA2 -0.127 3.984 3.960 0.253 0.000 0.280 128 G HA3 -0.127 3.984 3.960 0.253 0.000 0.280 128 G C -0.151 174.759 174.900 0.017 0.000 1.067 128 G CA 0.329 45.430 45.100 0.001 0.000 0.902 128 G HN 0.915 nan 8.290 nan 0.000 0.500 129 V N 0.232 120.171 119.914 0.041 0.000 2.604 129 V HA 0.664 4.936 4.120 0.253 0.000 0.305 129 V C 0.735 176.889 176.094 0.100 0.000 1.043 129 V CA -0.428 61.916 62.300 0.074 0.000 0.888 129 V CB 1.949 33.819 31.823 0.079 0.000 0.995 129 V HN 0.429 nan 8.190 nan 0.000 0.429 130 S N 2.681 118.449 115.700 0.113 0.000 2.603 130 S HA 0.652 5.273 4.470 0.253 0.000 0.268 130 S C -0.297 174.331 174.600 0.047 0.000 1.317 130 S CA -0.475 57.779 58.200 0.090 0.000 1.012 130 S CB 1.564 64.877 63.200 0.189 0.000 0.926 130 S HN 0.504 nan 8.310 nan 0.000 0.539 131 V N 1.519 121.360 119.914 -0.123 0.000 2.789 131 V HA 0.504 4.775 4.120 0.253 0.000 0.311 131 V C -0.226 175.680 176.094 -0.312 0.000 1.073 131 V CA -0.733 61.491 62.300 -0.126 0.000 0.921 131 V CB 1.877 33.653 31.823 -0.079 0.000 1.009 131 V HN 0.906 nan 8.190 nan 0.000 0.426 132 E N 2.538 122.706 120.200 -0.053 0.000 2.212 132 E HA 0.828 5.330 4.350 0.253 0.000 0.268 132 E C -0.873 175.785 176.600 0.097 0.000 0.902 132 E CA -0.510 55.926 56.400 0.059 0.000 0.779 132 E CB 2.246 32.168 29.700 0.369 0.000 1.172 132 E HN 0.904 nan 8.360 nan 0.000 0.409 133 A N 3.327 126.217 122.820 0.116 0.000 2.486 133 A HA 0.628 5.100 4.320 0.253 0.000 0.289 133 A C -1.226 176.372 177.584 0.022 0.000 1.176 133 A CA -0.679 51.426 52.037 0.114 0.000 0.757 133 A CB 1.834 21.010 19.000 0.295 0.000 1.337 133 A HN 0.698 nan 8.150 nan 0.000 0.423 134 E N 0.239 120.391 120.200 -0.080 0.000 2.275 134 E HA 0.612 5.114 4.350 0.253 0.000 0.270 134 E C -2.051 174.390 176.600 -0.265 0.000 0.882 134 E CA -0.415 55.894 56.400 -0.152 0.000 0.758 134 E CB 1.482 31.092 29.700 -0.149 0.000 1.195 134 E HN 0.573 nan 8.360 nan 0.000 0.419 135 L N 3.922 124.988 121.223 -0.261 0.000 2.333 135 L HA 0.746 5.238 4.340 0.253 0.000 0.280 135 L C 0.160 176.949 176.870 -0.136 0.000 1.004 135 L CA -0.179 54.506 54.840 -0.257 0.000 0.820 135 L CB 1.789 43.663 42.059 -0.309 0.000 1.247 135 L HN 0.908 nan 8.230 nan 0.000 0.416 136 G N 2.822 111.562 108.800 -0.100 0.000 2.662 136 G HA2 -0.114 3.997 3.960 0.253 0.000 0.686 136 G HA3 -0.114 3.997 3.960 0.253 0.000 0.686 136 G C -1.180 173.683 174.900 -0.062 0.000 1.271 136 G CA -1.048 44.012 45.100 -0.066 0.000 0.816 136 G HN 0.509 nan 8.290 nan 0.000 0.608 137 R N 0.306 120.776 120.500 -0.050 0.000 2.312 137 R HA 0.396 4.888 4.340 0.253 0.000 0.311 137 R C 0.403 176.659 176.300 -0.073 0.000 1.004 137 R CA -0.895 55.176 56.100 -0.048 0.000 0.902 137 R CB 1.226 31.506 30.300 -0.034 0.000 1.073 137 R HN 0.468 nan 8.270 nan 0.000 0.457 138 L N 4.735 125.900 121.223 -0.097 0.000 2.451 138 L HA 0.143 4.634 4.340 0.253 0.000 0.272 138 L C 0.006 176.783 176.870 -0.156 0.000 1.258 138 L CA 0.602 55.350 54.840 -0.154 0.000 1.132 138 L CB -0.399 41.509 42.059 -0.252 0.000 1.361 138 L HN 0.444 nan 8.230 nan 0.000 0.438 139 M N 0.349 119.879 119.600 -0.118 0.000 2.550 139 M HA 0.513 5.145 4.480 0.253 0.000 0.292 139 M C 0.365 176.605 176.300 -0.099 0.000 1.221 139 M CA -0.385 54.852 55.300 -0.104 0.000 0.873 139 M CB 2.321 34.877 32.600 -0.072 0.000 1.727 139 M HN 0.300 nan 8.290 nan 0.000 0.459 140 G N 1.092 109.831 108.800 -0.102 0.000 2.547 140 G HA2 0.754 4.866 3.960 0.253 0.000 0.291 140 G HA3 0.754 4.866 3.960 0.253 0.000 0.291 140 G C -0.556 174.323 174.900 -0.036 0.000 1.211 140 G CA -0.598 44.446 45.100 -0.095 0.000 0.950 140 G HN 0.628 nan 8.290 nan 0.000 0.504 153 V N 0.167 120.069 119.914 -0.020 0.000 3.379 153 V HA 0.414 4.686 4.120 0.253 0.000 0.249 153 V C 0.749 176.823 176.094 -0.032 0.000 1.184 153 V CA 0.453 62.737 62.300 -0.026 0.000 1.106 153 V CB -0.893 30.913 31.823 -0.029 0.000 0.826 153 V HN 0.646 nan 8.190 nan 0.000 0.465 154 L N 1.598 122.803 121.223 -0.030 0.000 2.452 154 L HA 0.342 4.833 4.340 0.253 0.000 0.267 154 L C 0.629 177.479 176.870 -0.034 0.000 1.188 154 L CA -0.151 54.669 54.840 -0.035 0.000 0.821 154 L CB 1.208 43.248 42.059 -0.032 0.000 1.102 154 L HN 0.169 nan 8.230 nan 0.000 0.470 155 V N 2.686 122.577 119.914 -0.038 0.000 2.673 155 V HA -0.053 4.219 4.120 0.253 0.000 0.303 155 V C 0.348 176.427 176.094 -0.025 0.000 1.046 155 V CA -0.113 62.165 62.300 -0.037 0.000 1.126 155 V CB 0.958 32.757 31.823 -0.039 0.000 0.934 155 V HN 0.825 nan 8.190 nan 0.000 0.487 156 N N 7.642 126.329 118.700 -0.021 0.000 2.415 156 N HA 0.370 5.262 4.740 0.253 0.000 0.246 156 N C -1.779 173.726 175.510 -0.008 0.000 1.078 156 N CA -2.094 50.945 53.050 -0.019 0.000 0.942 156 N CB 1.522 39.991 38.487 -0.030 0.000 1.140 156 N HN 0.371 nan 8.380 nan 0.000 0.501 157 P HA -0.191 nan 4.420 nan 0.000 0.216 157 P C 0.913 178.223 177.300 0.016 0.000 1.154 157 P CA 1.537 64.642 63.100 0.009 0.000 0.865 157 P CB 0.382 32.087 31.700 0.007 0.000 0.789 158 K N -0.308 120.092 120.400 -0.001 0.000 2.097 158 K HA -0.140 4.332 4.320 0.253 0.000 0.205 158 K C 2.072 178.668 176.600 -0.006 0.000 1.050 158 K CA 1.158 57.441 56.287 -0.007 0.000 0.938 158 K CB -0.691 31.791 32.500 -0.030 0.000 0.718 158 K HN 0.322 nan 8.250 nan 0.000 0.442 159 E N 0.585 120.772 120.200 -0.022 0.000 2.106 159 E HA -0.100 4.402 4.350 0.253 0.000 0.192 159 E C 1.873 178.585 176.600 0.187 0.000 0.984 159 E CA 0.830 57.220 56.400 -0.015 0.000 0.806 159 E CB 0.056 29.734 29.700 -0.038 0.000 0.750 159 E HN 0.277 nan 8.360 nan 0.000 0.458 160 A N 1.103 123.997 122.820 0.123 0.000 1.933 160 A HA -0.242 4.230 4.320 0.253 0.000 0.218 160 A C 2.021 179.725 177.584 0.200 0.000 1.175 160 A CA 1.632 53.760 52.037 0.152 0.000 0.628 160 A CB -0.501 18.539 19.000 0.067 0.000 0.814 160 A HN 0.373 nan 8.150 nan 0.000 0.444 161 E N -0.434 119.845 120.200 0.132 0.000 2.038 161 E HA -0.304 4.198 4.350 0.253 0.000 0.195 161 E C 2.239 178.923 176.600 0.140 0.000 1.000 161 E CA 1.577 58.043 56.400 0.110 0.000 0.803 161 E CB -0.251 29.488 29.700 0.065 0.000 0.750 161 E HN 0.753 nan 8.360 nan 0.000 0.448 162 Q N -0.454 119.441 119.800 0.159 0.000 2.084 162 Q HA -0.198 4.293 4.340 0.253 0.000 0.202 162 Q C 2.114 178.283 176.000 0.281 0.000 0.978 162 Q CA 1.526 57.441 55.803 0.187 0.000 0.844 162 Q CB -0.267 28.566 28.738 0.158 0.000 0.898 162 Q HN 0.370 nan 8.270 nan 0.000 0.426 163 F N 0.401 120.511 119.950 0.268 0.000 2.069 163 F HA -0.257 4.427 4.527 0.262 0.000 0.298 163 F C 1.998 177.826 175.800 0.048 0.000 1.113 163 F CA 1.669 59.770 58.000 0.169 0.000 1.214 163 F CB -0.335 38.768 39.000 0.171 0.000 0.978 163 F HN -0.087 nan 8.300 nan 0.000 0.474 164 V N 0.998 121.055 119.914 0.240 0.000 2.343 164 V HA -0.326 3.946 4.120 0.253 0.000 0.247 164 V C 2.436 178.527 176.094 -0.004 0.000 1.051 164 V CA 2.308 64.667 62.300 0.097 0.000 1.036 164 V CB -0.847 31.057 31.823 0.135 0.000 0.654 164 V HN 0.393 nan 8.190 nan 0.000 0.451 165 K N -0.319 120.099 120.400 0.030 0.000 2.147 165 K HA -0.195 4.277 4.320 0.253 0.000 0.205 165 K C 1.932 178.515 176.600 -0.029 0.000 1.049 165 K CA 1.517 57.810 56.287 0.011 0.000 0.936 165 K CB 0.019 32.540 32.500 0.035 0.000 0.722 165 K HN 0.392 nan 8.250 nan 0.000 0.446 166 E N 0.187 120.348 120.200 -0.064 0.000 2.166 166 E HA -0.043 4.459 4.350 0.253 0.000 0.192 166 E C 2.059 178.544 176.600 -0.192 0.000 0.967 166 E CA 1.153 57.493 56.400 -0.101 0.000 0.840 166 E CB 0.336 29.993 29.700 -0.070 0.000 0.795 166 E HN 0.442 nan 8.360 nan 0.000 0.470 167 S N 0.093 115.602 115.700 -0.317 0.000 2.446 167 S HA -0.057 4.565 4.470 0.253 0.000 0.225 167 S C 0.900 175.343 174.600 -0.263 0.000 1.016 167 S CA 0.292 58.262 58.200 -0.384 0.000 0.943 167 S CB 0.038 62.825 63.200 -0.688 0.000 0.786 167 S HN 0.178 nan 8.310 nan 0.000 0.508 168 Q N -0.047 119.647 119.800 -0.177 0.000 2.494 168 Q HA -0.128 4.364 4.340 0.253 0.000 0.266 168 Q C -0.172 175.775 176.000 -0.088 0.000 1.053 168 Q CA 0.496 56.245 55.803 -0.090 0.000 1.029 168 Q CB -2.461 26.241 28.738 -0.061 0.000 1.423 168 Q HN 0.565 nan 8.270 nan 0.000 0.516 169 V N 0.583 120.421 119.914 -0.126 0.000 2.999 169 V HA -0.073 4.198 4.120 0.253 0.000 0.307 169 V C 1.363 177.432 176.094 -0.042 0.000 1.084 169 V CA 0.833 63.076 62.300 -0.096 0.000 1.155 169 V CB 1.157 32.952 31.823 -0.047 0.000 0.975 169 V HN 0.300 nan 8.190 nan 0.000 0.490 170 D N 3.258 123.585 120.400 -0.121 0.000 2.110 170 D HA 0.023 4.815 4.640 0.253 0.000 0.202 170 D C -0.228 176.021 176.300 -0.086 0.000 0.975 170 D CA 1.855 55.756 54.000 -0.165 0.000 0.839 170 D CB 0.125 40.705 40.800 -0.365 0.000 0.996 170 D HN 0.724 nan 8.370 nan 0.000 0.464 171 Y N -0.763 119.573 120.300 0.061 0.000 2.576 171 Y HA 0.612 5.308 4.550 0.243 0.000 0.346 171 Y C -0.756 175.176 175.900 0.053 0.000 1.018 171 Y CA -1.568 56.543 58.100 0.019 0.000 1.050 171 Y CB 1.441 39.885 38.460 -0.026 0.000 1.280 171 Y HN -0.266 nan 8.280 nan 0.000 0.474 172 L N 1.865 123.200 121.223 0.188 0.000 2.386 172 L HA 0.920 5.412 4.340 0.253 0.000 0.271 172 L C -0.960 175.966 176.870 0.093 0.000 0.993 172 L CA -0.910 54.004 54.840 0.123 0.000 0.819 172 L CB 2.019 44.139 42.059 0.101 0.000 1.294 172 L HN 0.858 nan 8.230 nan 0.000 0.414 173 A N 5.882 128.742 122.820 0.065 0.000 2.540 173 A HA 0.755 5.227 4.320 0.253 0.000 0.340 173 A C -2.600 174.979 177.584 -0.008 0.000 1.424 173 A CA -1.395 50.682 52.037 0.065 0.000 0.940 173 A CB -0.406 18.664 19.000 0.117 0.000 1.149 173 A HN 0.516 nan 8.150 nan 0.000 0.505 174 P HA 0.348 nan 4.420 nan 0.000 0.281 174 P C -0.155 177.128 177.300 -0.029 0.000 1.252 174 P CA -0.065 63.019 63.100 -0.026 0.000 0.778 174 P CB 1.340 33.035 31.700 -0.008 0.000 0.895 175 A N 4.097 126.887 122.820 -0.050 0.000 2.396 175 A HA 0.348 4.820 4.320 0.253 0.000 0.279 175 A C 0.900 178.455 177.584 -0.048 0.000 1.165 175 A CA -0.168 51.837 52.037 -0.052 0.000 0.824 175 A CB -0.988 17.974 19.000 -0.063 0.000 1.100 175 A HN 0.751 nan 8.150 nan 0.000 0.516 176 I N -0.483 120.057 120.570 -0.050 0.000 4.338 176 I HA 0.580 4.901 4.170 0.253 0.000 0.329 176 I C 0.727 176.801 176.117 -0.071 0.000 1.378 176 I CA 0.283 61.538 61.300 -0.074 0.000 1.170 176 I CB 0.597 38.532 38.000 -0.109 0.000 1.206 176 I HN 0.723 nan 8.210 nan 0.000 0.432 177 G N 1.694 110.470 108.800 -0.040 0.000 2.935 177 G HA2 -0.161 3.951 3.960 0.253 0.000 0.213 177 G HA3 -0.161 3.951 3.960 0.253 0.000 0.213 177 G C 0.398 175.280 174.900 -0.031 0.000 0.984 177 G CA 0.062 45.159 45.100 -0.005 0.000 0.790 177 G HN 0.513 nan 8.290 nan 0.000 0.538 178 T N -0.008 114.524 114.554 -0.037 0.000 2.754 178 T HA 0.715 5.217 4.350 0.253 0.000 0.286 178 T C 0.353 174.948 174.700 -0.175 0.000 0.997 178 T CA 0.681 62.726 62.100 -0.093 0.000 0.982 178 T CB 1.788 70.662 68.868 0.010 0.000 1.027 178 T HN 1.746 nan 8.240 nan 0.000 0.529 179 S N -1.120 114.449 115.700 -0.218 0.000 2.567 179 S HA 0.396 5.017 4.470 0.253 0.000 0.270 179 S C -1.193 173.292 174.600 -0.191 0.000 1.152 179 S CA -1.205 56.825 58.200 -0.283 0.000 0.835 179 S CB 0.306 63.360 63.200 -0.244 0.000 1.115 179 S HN 0.944 nan 8.310 nan 0.000 0.459 180 H N 0.239 119.294 119.070 -0.023 0.000 2.607 180 H HA 0.670 5.357 4.556 0.219 0.000 0.367 180 H C 1.074 176.382 175.328 -0.034 0.000 1.181 180 H CA 0.469 56.507 56.048 -0.017 0.000 1.402 180 H CB 0.586 30.343 29.762 -0.008 0.000 1.474 180 H HN 1.377 nan 8.280 nan 0.000 0.596 181 G N -0.710 108.142 108.800 0.087 0.000 2.603 181 G HA2 0.007 4.119 3.960 0.253 0.000 0.686 181 G HA3 0.007 4.119 3.960 0.253 0.000 0.686 181 G C 0.360 175.171 174.900 -0.148 0.000 1.286 181 G CA -0.271 44.828 45.100 -0.001 0.000 0.871 181 G HN 0.788 nan 8.290 nan 0.000 0.568 182 A N -0.761 121.818 122.820 -0.402 0.000 2.218 182 A HA 0.584 5.056 4.320 0.253 0.000 0.209 182 A C 0.629 177.784 177.584 -0.716 0.000 1.168 182 A CA 1.055 52.707 52.037 -0.641 0.000 0.804 182 A CB -0.237 18.236 19.000 -0.878 0.000 0.834 182 A HN 1.055 nan 8.150 nan 0.000 0.482 183 F N 0.125 120.042 119.950 -0.055 0.000 2.371 183 F HA 0.385 5.064 4.527 0.253 0.000 0.343 183 F C 0.950 176.674 175.800 -0.127 0.000 1.150 183 F CA -0.613 57.349 58.000 -0.062 0.000 1.220 183 F CB 0.876 39.850 39.000 -0.044 0.000 1.475 183 F HN -0.006 nan 8.300 nan 0.000 0.521 184 K N 0.639 120.971 120.400 -0.114 0.000 2.168 184 K HA 0.200 4.672 4.320 0.253 0.000 0.201 184 K C -0.374 175.880 176.600 -0.576 0.000 1.049 184 K CA 0.793 56.818 56.287 -0.436 0.000 0.974 184 K CB 0.314 32.383 32.500 -0.719 0.000 0.792 184 K HN 0.198 nan 8.250 nan 0.000 0.463 185 F N 2.290 122.249 119.950 0.015 0.000 2.449 185 F HA 0.256 4.931 4.527 0.246 0.000 0.342 185 F C -0.124 175.686 175.800 0.016 0.000 1.127 185 F CA -1.247 56.754 58.000 0.001 0.000 0.975 185 F CB 1.350 40.328 39.000 -0.038 0.000 1.146 185 F HN -0.185 nan 8.300 nan 0.000 0.444 186 K N 2.371 122.874 120.400 0.171 0.000 2.363 186 K HA 0.705 5.176 4.320 0.253 0.000 0.240 186 K C 0.436 177.094 176.600 0.096 0.000 1.169 186 K CA -0.179 56.173 56.287 0.108 0.000 1.131 186 K CB 0.373 32.910 32.500 0.062 0.000 1.771 186 K HN 0.883 nan 8.250 nan 0.000 0.380 187 G N 2.136 110.993 108.800 0.095 0.000 2.254 187 G HA2 -0.222 3.890 3.960 0.253 0.000 0.193 187 G HA3 -0.222 3.890 3.960 0.253 0.000 0.193 187 G C -1.470 173.442 174.900 0.021 0.000 1.233 187 G CA -0.560 44.571 45.100 0.052 0.000 1.290 187 G HN 0.629 nan 8.290 nan 0.000 0.517 188 E N 1.996 122.197 120.200 0.001 0.000 2.257 188 E HA 0.529 5.031 4.350 0.253 0.000 0.278 188 E C -2.552 173.959 176.600 -0.149 0.000 1.049 188 E CA -1.442 54.920 56.400 -0.064 0.000 0.876 188 E CB 0.916 30.603 29.700 -0.022 0.000 1.035 188 E HN 0.260 nan 8.360 nan 0.000 0.419 189 P HA 0.002 nan 4.420 nan 0.000 0.265 189 P C -1.072 175.986 177.300 -0.404 0.000 1.193 189 P CA 0.092 62.515 63.100 -1.129 0.000 0.765 189 P CB 0.462 31.232 31.700 -1.550 0.000 0.823 190 K N 3.007 123.335 120.400 -0.119 0.000 2.619 190 K HA 0.424 4.895 4.320 0.253 0.000 0.251 190 K C -1.665 175.078 176.600 0.240 0.000 0.987 190 K CA -0.409 56.021 56.287 0.239 0.000 0.844 190 K CB 0.897 33.482 32.500 0.141 0.000 1.237 190 K HN 0.337 nan 8.250 nan 0.000 0.447 191 L N 2.142 123.370 121.223 0.009 0.000 2.354 191 L HA 0.392 4.884 4.340 0.253 0.000 0.269 191 L C -0.434 176.083 176.870 -0.590 0.000 1.005 191 L CA -1.074 53.542 54.840 -0.375 0.000 0.819 191 L CB 1.857 43.464 42.059 -0.752 0.000 1.311 191 L HN 0.636 nan 8.230 nan 0.000 0.423 192 D N 1.465 121.624 120.400 -0.402 0.000 2.517 192 D HA 0.133 4.925 4.640 0.253 0.000 0.220 192 D C 0.630 176.769 176.300 -0.269 0.000 1.158 192 D CA -0.025 53.826 54.000 -0.249 0.000 0.992 192 D CB 0.336 41.065 40.800 -0.118 0.000 1.058 192 D HN 0.242 nan 8.370 nan 0.000 0.516 193 F N 0.918 120.826 119.950 -0.070 0.000 2.407 193 F HA 0.005 4.685 4.527 0.255 0.000 0.299 193 F C 2.319 178.090 175.800 -0.047 0.000 1.097 193 F CA 0.435 58.390 58.000 -0.076 0.000 1.422 193 F CB -0.042 38.882 39.000 -0.127 0.000 1.067 193 F HN 0.362 nan 8.300 nan 0.000 0.539 194 E N 0.621 120.887 120.200 0.109 0.000 2.072 194 E HA -0.199 4.302 4.350 0.253 0.000 0.190 194 E C 2.469 179.090 176.600 0.035 0.000 0.982 194 E CA 0.763 57.200 56.400 0.061 0.000 0.803 194 E CB -0.030 29.694 29.700 0.039 0.000 0.755 194 E HN 0.280 nan 8.360 nan 0.000 0.453 195 R N 0.228 120.735 120.500 0.012 0.000 2.115 195 R HA -0.128 4.364 4.340 0.253 0.000 0.230 195 R C 2.486 178.792 176.300 0.009 0.000 1.111 195 R CA 0.962 57.062 56.100 0.000 0.000 0.976 195 R CB -0.188 30.099 30.300 -0.021 0.000 0.870 195 R HN 0.245 nan 8.270 nan 0.000 0.445 196 L N 1.197 122.430 121.223 0.017 0.000 2.046 196 L HA -0.165 4.327 4.340 0.253 0.000 0.208 196 L C 1.887 178.789 176.870 0.053 0.000 1.077 196 L CA 1.801 56.663 54.840 0.037 0.000 0.747 196 L CB -0.338 41.762 42.059 0.069 0.000 0.896 196 L HN 0.197 nan 8.230 nan 0.000 0.432 197 Q N -0.937 118.899 119.800 0.061 0.000 2.172 197 Q HA -0.143 4.349 4.340 0.253 0.000 0.200 197 Q C 2.022 178.046 176.000 0.039 0.000 0.964 197 Q CA 1.082 56.916 55.803 0.051 0.000 0.855 197 Q CB -0.043 28.724 28.738 0.048 0.000 0.918 197 Q HN 0.535 nan 8.270 nan 0.000 0.444 198 E N 0.222 120.442 120.200 0.033 0.000 2.072 198 E HA -0.120 4.381 4.350 0.253 0.000 0.191 198 E C 2.167 178.785 176.600 0.030 0.000 0.985 198 E CA 0.796 57.212 56.400 0.027 0.000 0.801 198 E CB -0.013 29.698 29.700 0.019 0.000 0.750 198 E HN 0.150 nan 8.360 nan 0.000 0.452 199 V N 1.528 121.461 119.914 0.030 0.000 2.343 199 V HA -0.257 4.015 4.120 0.253 0.000 0.247 199 V C 2.455 178.576 176.094 0.044 0.000 1.051 199 V CA 1.877 64.198 62.300 0.034 0.000 1.036 199 V CB -0.435 31.404 31.823 0.028 0.000 0.654 199 V HN 0.136 nan 8.190 nan 0.000 0.451 200 K N 0.675 121.104 120.400 0.049 0.000 2.057 200 K HA -0.189 4.283 4.320 0.253 0.000 0.207 200 K C 2.282 178.922 176.600 0.067 0.000 1.049 200 K CA 1.664 57.988 56.287 0.063 0.000 0.931 200 K CB -0.390 32.150 32.500 0.067 0.000 0.714 200 K HN 0.346 nan 8.250 nan 0.000 0.440 201 R N -0.188 120.343 120.500 0.053 0.000 2.092 201 R HA 0.005 4.497 4.340 0.253 0.000 0.231 201 R C 2.011 178.339 176.300 0.047 0.000 1.119 201 R CA 1.294 57.423 56.100 0.048 0.000 0.970 201 R CB -0.117 30.205 30.300 0.035 0.000 0.864 201 R HN 0.228 nan 8.270 nan 0.000 0.440 202 L N -0.183 121.066 121.223 0.044 0.000 2.270 202 L HA -0.027 4.465 4.340 0.253 0.000 0.210 202 L C 2.363 179.263 176.870 0.050 0.000 1.104 202 L CA 1.401 56.267 54.840 0.043 0.000 0.804 202 L CB -0.167 41.915 42.059 0.039 0.000 0.937 202 L HN 0.413 nan 8.230 nan 0.000 0.450 203 T N -4.670 109.917 114.554 0.054 0.000 3.004 203 T HA -0.006 4.495 4.350 0.253 0.000 0.243 203 T C 1.132 175.857 174.700 0.042 0.000 1.020 203 T CA 0.516 62.648 62.100 0.053 0.000 1.145 203 T CB -0.131 68.771 68.868 0.056 0.000 0.876 203 T HN 0.198 nan 8.240 nan 0.000 0.449 204 N N 1.478 120.211 118.700 0.055 0.000 2.758 204 N HA -0.144 4.748 4.740 0.253 0.000 0.248 204 N C -0.286 175.187 175.510 -0.062 0.000 1.076 204 N CA 0.899 54.002 53.050 0.088 0.000 0.696 204 N CB -2.092 36.456 38.487 0.102 0.000 0.979 204 N HN 0.961 nan 8.380 nan 0.000 0.550 205 I N -4.684 115.771 120.570 -0.192 0.000 3.145 205 I HA 0.782 5.104 4.170 0.253 0.000 0.313 205 I C -2.478 173.378 176.117 -0.434 0.000 1.122 205 I CA -2.651 58.406 61.300 -0.405 0.000 0.987 205 I CB 2.174 40.104 38.000 -0.116 0.000 1.236 205 I HN -0.263 nan 8.210 nan 0.000 0.453 206 P HA 0.255 nan 4.420 nan 0.000 0.264 206 P C -0.990 176.284 177.300 -0.043 0.000 1.193 206 P CA 0.312 63.317 63.100 -0.158 0.000 0.763 206 P CB 0.445 32.065 31.700 -0.133 0.000 0.810 207 L N 3.029 124.228 121.223 -0.039 0.000 2.334 207 L HA 0.582 5.074 4.340 0.253 0.000 0.272 207 L C -0.125 176.714 176.870 -0.053 0.000 1.020 207 L CA -1.116 53.720 54.840 -0.007 0.000 0.812 207 L CB 1.692 43.759 42.059 0.015 0.000 1.264 207 L HN 0.051 nan 8.230 nan 0.000 0.439 208 V N 2.693 122.601 119.914 -0.011 0.000 2.604 208 V HA 0.402 4.674 4.120 0.253 0.000 0.305 208 V C -0.613 175.503 176.094 0.037 0.000 1.043 208 V CA -0.586 61.687 62.300 -0.046 0.000 0.888 208 V CB 2.219 34.029 31.823 -0.022 0.000 0.995 208 V HN 0.408 nan 8.190 nan 0.000 0.429 209 L N 4.807 126.023 121.223 -0.011 0.000 2.298 209 L HA 0.538 5.030 4.340 0.253 0.000 0.284 209 L C -0.023 176.877 176.870 0.051 0.000 1.013 209 L CA 0.186 55.059 54.840 0.055 0.000 0.824 209 L CB 0.684 42.768 42.059 0.041 0.000 1.221 209 L HN 0.645 nan 8.230 nan 0.000 0.418 210 H N 3.328 122.423 119.070 0.042 0.000 2.495 210 H HA 0.318 4.885 4.556 0.018 0.000 0.350 210 H C 0.557 175.955 175.328 0.117 0.000 1.202 210 H CA 0.149 56.273 56.048 0.126 0.000 1.322 210 H CB 1.350 31.249 29.762 0.228 0.000 1.544 210 H HN 0.857 nan 8.280 nan 0.000 0.565 211 G N 0.645 109.647 108.800 0.337 0.000 2.386 211 G HA2 -0.212 3.899 3.960 0.253 0.000 0.295 211 G HA3 -0.212 3.899 3.960 0.253 0.000 0.295 211 G C 0.504 175.469 174.900 0.109 0.000 0.979 211 G CA 0.534 45.769 45.100 0.225 0.000 1.193 211 G HN 0.762 nan 8.290 nan 0.000 0.508 212 A N -0.041 122.837 122.820 0.095 0.000 2.545 212 A HA 0.715 5.186 4.320 0.253 0.000 0.277 212 A C 1.237 178.882 177.584 0.102 0.000 1.301 212 A CA 0.766 52.862 52.037 0.098 0.000 0.935 212 A CB 0.353 19.394 19.000 0.069 0.000 1.093 212 A HN 0.724 nan 8.150 nan 0.000 0.519 213 S N -0.164 115.586 115.700 0.083 0.000 2.562 213 S HA 0.398 5.020 4.470 0.253 0.000 0.281 213 S C 1.374 176.024 174.600 0.084 0.000 1.333 213 S CA 0.327 58.575 58.200 0.081 0.000 1.052 213 S CB 1.377 64.602 63.200 0.041 0.000 0.884 213 S HN 0.691 nan 8.310 nan 0.000 0.506 214 A N 3.026 125.907 122.820 0.101 0.000 2.140 214 A HA 0.324 4.796 4.320 0.253 0.000 0.209 214 A C 0.565 178.112 177.584 -0.062 0.000 1.181 214 A CA -0.157 51.901 52.037 0.035 0.000 0.824 214 A CB -0.195 18.875 19.000 0.118 0.000 0.879 214 A HN 0.747 nan 8.150 nan 0.000 0.480 215 I N -0.742 119.818 120.570 -0.017 0.000 7.154 215 I HA -0.130 4.192 4.170 0.253 0.000 0.126 215 I C -2.568 173.506 176.117 -0.071 0.000 1.808 215 I CA -0.269 61.001 61.300 -0.051 0.000 2.123 215 I CB -2.939 35.002 38.000 -0.097 0.000 3.552 215 I HN 0.130 nan 8.210 nan 0.000 0.195 216 P HA 0.040 nan 4.420 nan 0.000 0.267 216 P C 1.098 178.401 177.300 0.005 0.000 1.201 216 P CA 0.083 63.192 63.100 0.015 0.000 0.775 216 P CB 0.742 32.596 31.700 0.258 0.000 0.854 217 D N 1.156 121.552 120.400 -0.007 0.000 2.144 217 D HA -0.155 4.637 4.640 0.253 0.000 0.199 217 D C 1.557 177.880 176.300 0.038 0.000 0.984 217 D CA 1.254 55.257 54.000 0.004 0.000 0.834 217 D CB -0.450 40.349 40.800 -0.001 0.000 0.955 217 D HN 0.506 nan 8.370 nan 0.000 0.465 218 N N 0.799 119.537 118.700 0.062 0.000 2.309 218 N HA -0.113 4.779 4.740 0.253 0.000 0.182 218 N C 1.782 177.333 175.510 0.068 0.000 1.018 218 N CA 0.731 53.819 53.050 0.063 0.000 0.876 218 N CB -0.546 37.982 38.487 0.069 0.000 0.972 218 N HN 0.121 nan 8.380 nan 0.000 0.434 219 V N 1.144 121.102 119.914 0.074 0.000 2.407 219 V HA -0.059 4.213 4.120 0.253 0.000 0.245 219 V C 2.843 178.988 176.094 0.085 0.000 1.041 219 V CA 1.280 63.627 62.300 0.079 0.000 1.040 219 V CB -0.683 31.182 31.823 0.070 0.000 0.671 219 V HN 0.306 nan 8.190 nan 0.000 0.455 220 R N 0.764 121.298 120.500 0.056 0.000 2.070 220 R HA -0.247 4.245 4.340 0.253 0.000 0.233 220 R C 2.386 178.748 176.300 0.104 0.000 1.137 220 R CA 2.165 58.303 56.100 0.063 0.000 0.945 220 R CB -0.257 30.055 30.300 0.021 0.000 0.845 220 R HN 0.353 nan 8.270 nan 0.000 0.430 221 K N 0.466 120.910 120.400 0.074 0.000 2.032 221 K HA -0.121 4.351 4.320 0.253 0.000 0.209 221 K C 2.089 178.735 176.600 0.076 0.000 1.048 221 K CA 2.184 58.510 56.287 0.065 0.000 0.927 221 K CB -0.709 31.818 32.500 0.045 0.000 0.712 221 K HN 0.137 nan 8.250 nan 0.000 0.441 222 S N -1.061 114.690 115.700 0.085 0.000 2.370 222 S HA -0.197 4.425 4.470 0.253 0.000 0.226 222 S C 1.942 176.605 174.600 0.105 0.000 1.033 222 S CA 1.322 59.570 58.200 0.080 0.000 1.011 222 S CB -0.627 62.623 63.200 0.083 0.000 0.852 222 S HN 0.510 nan 8.310 nan 0.000 0.457 223 Y N 1.770 122.085 120.300 0.026 0.000 2.200 223 Y HA 0.021 4.726 4.550 0.258 0.000 0.290 223 Y C 1.959 177.877 175.900 0.031 0.000 1.137 223 Y CA 1.641 59.761 58.100 0.033 0.000 1.163 223 Y CB -0.297 38.183 38.460 0.034 0.000 0.988 223 Y HN 0.242 nan 8.280 nan 0.000 0.518 224 L N -0.468 120.835 121.223 0.133 0.000 2.083 224 L HA -0.219 4.273 4.340 0.253 0.000 0.209 224 L C 1.970 178.832 176.870 -0.013 0.000 1.083 224 L CA 1.406 56.280 54.840 0.056 0.000 0.752 224 L CB -0.619 41.490 42.059 0.085 0.000 0.899 224 L HN 0.160 nan 8.230 nan 0.000 0.433 225 D N 0.764 121.162 120.400 -0.004 0.000 2.097 225 D HA -0.143 4.649 4.640 0.253 0.000 0.195 225 D C 2.030 178.301 176.300 -0.049 0.000 0.989 225 D CA 1.525 55.514 54.000 -0.018 0.000 0.827 225 D CB -0.078 40.720 40.800 -0.005 0.000 0.966 225 D HN 0.277 nan 8.370 nan 0.000 0.456 226 A N -0.319 122.450 122.820 -0.084 0.000 2.258 226 A HA 0.381 4.853 4.320 0.253 0.000 0.206 226 A C 1.577 179.076 177.584 -0.141 0.000 1.222 226 A CA 1.015 52.987 52.037 -0.107 0.000 0.822 226 A CB -0.686 18.242 19.000 -0.121 0.000 0.804 226 A HN 0.280 nan 8.150 nan 0.000 0.483 227 G N -1.895 106.828 108.800 -0.129 0.000 2.137 227 G HA2 -0.025 4.087 3.960 0.253 0.000 0.237 227 G HA3 -0.025 4.087 3.960 0.253 0.000 0.237 227 G C 0.628 175.423 174.900 -0.176 0.000 1.002 227 G CA 0.270 45.305 45.100 -0.109 0.000 0.702 227 G HN 1.367 nan 8.290 nan 0.000 0.515 228 G N -0.801 107.790 108.800 -0.348 0.000 2.562 228 G HA2 0.506 4.618 3.960 0.253 0.000 0.275 228 G HA3 0.506 4.618 3.960 0.253 0.000 0.275 228 G C -0.624 174.265 174.900 -0.018 0.000 1.196 228 G CA 0.252 45.010 45.100 -0.570 0.000 0.908 228 G HN 0.364 nan 8.290 nan 0.000 0.524 229 D N -0.055 120.520 120.400 0.291 0.000 2.420 229 D HA 0.311 5.103 4.640 0.253 0.000 0.255 229 D C -0.194 176.311 176.300 0.341 0.000 1.185 229 D CA -0.394 53.769 54.000 0.272 0.000 0.904 229 D CB 0.547 41.454 40.800 0.178 0.000 1.102 229 D HN 0.128 nan 8.370 nan 0.000 0.534 230 L N 4.513 125.904 121.223 0.279 0.000 2.288 230 L HA 0.330 4.822 4.340 0.253 0.000 0.283 230 L C 0.249 177.259 176.870 0.232 0.000 1.072 230 L CA -0.695 54.257 54.840 0.186 0.000 0.862 230 L CB 0.601 42.705 42.059 0.074 0.000 1.245 230 L HN 0.235 nan 8.230 nan 0.000 0.432 231 K N 2.851 123.470 120.400 0.364 0.000 2.081 231 K HA 0.265 4.737 4.320 0.253 0.000 0.230 231 K C 1.088 177.882 176.600 0.324 0.000 1.199 231 K CA 0.088 56.540 56.287 0.274 0.000 1.130 231 K CB -0.155 32.424 32.500 0.131 0.000 1.386 231 K HN 0.763 nan 8.250 nan 0.000 0.280 232 G N 1.604 110.540 108.800 0.225 0.000 2.273 232 G HA2 -0.337 3.775 3.960 0.253 0.000 0.280 232 G HA3 -0.337 3.775 3.960 0.253 0.000 0.280 232 G C 0.113 175.181 174.900 0.280 0.000 1.047 232 G CA 0.352 45.566 45.100 0.190 0.000 0.869 232 G HN 0.644 nan 8.290 nan 0.000 0.502 233 S N -0.993 114.839 115.700 0.220 0.000 2.576 233 S HA 0.645 5.267 4.470 0.253 0.000 0.276 233 S C -0.003 174.583 174.600 -0.024 0.000 1.339 233 S CA 0.318 58.498 58.200 -0.034 0.000 1.039 233 S CB 2.382 65.332 63.200 -0.417 0.000 0.902 233 S HN 0.817 nan 8.310 nan 0.000 0.516 234 K N 1.026 121.405 120.400 -0.033 0.000 2.565 234 K HA 0.522 4.994 4.320 0.253 0.000 0.251 234 K C -0.114 176.518 176.600 0.054 0.000 0.956 234 K CA -0.533 55.767 56.287 0.023 0.000 0.809 234 K CB 1.438 34.000 32.500 0.103 0.000 1.267 234 K HN 0.877 nan 8.250 nan 0.000 0.438 235 G N 1.091 109.913 108.800 0.035 0.000 2.795 235 G HA2 0.433 4.545 3.960 0.253 0.000 0.267 235 G HA3 0.433 4.545 3.960 0.253 0.000 0.267 235 G C -0.912 174.107 174.900 0.198 0.000 1.362 235 G CA -0.630 44.518 45.100 0.079 0.000 1.048 235 G HN 0.338 nan 8.290 nan 0.000 0.547 236 V N 2.481 122.514 119.914 0.198 0.000 2.427 236 V HA 0.198 4.470 4.120 0.253 0.000 0.268 236 V C -1.837 174.248 176.094 -0.016 0.000 1.046 236 V CA -0.989 61.423 62.300 0.186 0.000 0.970 236 V CB 0.870 32.865 31.823 0.286 0.000 1.001 236 V HN 0.425 nan 8.190 nan 0.000 0.476 237 P HA 0.039 nan 4.420 nan 0.000 0.266 237 P C 0.591 177.909 177.300 0.031 0.000 1.193 237 P CA -0.020 62.927 63.100 -0.255 0.000 0.770 237 P CB 0.321 31.782 31.700 -0.398 0.000 0.836 238 F N 1.069 121.045 119.950 0.044 0.000 2.192 238 F HA -0.187 4.487 4.527 0.244 0.000 0.301 238 F C 1.942 177.805 175.800 0.106 0.000 1.079 238 F CA 1.585 59.628 58.000 0.072 0.000 1.303 238 F CB -1.406 37.621 39.000 0.045 0.000 1.024 238 F HN 0.386 nan 8.300 nan 0.000 0.494 239 E N -0.666 119.712 120.200 0.298 0.000 2.106 239 E HA -0.158 4.344 4.350 0.253 0.000 0.192 239 E C 2.042 178.822 176.600 0.299 0.000 0.984 239 E CA 1.026 57.574 56.400 0.246 0.000 0.806 239 E CB -0.685 29.145 29.700 0.217 0.000 0.750 239 E HN 0.208 nan 8.360 nan 0.000 0.458 240 F N 0.658 120.668 119.950 0.100 0.000 2.134 240 F HA -0.073 4.596 4.527 0.238 0.000 0.299 240 F C 1.947 177.879 175.800 0.220 0.000 1.097 240 F CA 0.836 58.961 58.000 0.207 0.000 1.264 240 F CB -0.604 38.548 39.000 0.255 0.000 1.001 240 F HN -0.012 nan 8.300 nan 0.000 0.479 241 L N -0.682 120.767 121.223 0.377 0.000 2.046 241 L HA -0.251 4.241 4.340 0.253 0.000 0.208 241 L C 2.433 179.399 176.870 0.161 0.000 1.077 241 L CA 1.369 56.364 54.840 0.259 0.000 0.747 241 L CB -0.731 41.475 42.059 0.246 0.000 0.896 241 L HN 0.201 nan 8.230 nan 0.000 0.432 242 Q N -0.648 119.228 119.800 0.127 0.000 2.123 242 Q HA -0.174 4.318 4.340 0.253 0.000 0.199 242 Q C 2.117 178.105 176.000 -0.020 0.000 0.966 242 Q CA 0.833 56.666 55.803 0.050 0.000 0.845 242 Q CB -0.011 28.752 28.738 0.041 0.000 0.907 242 Q HN 0.410 nan 8.270 nan 0.000 0.439 243 E N 0.456 120.597 120.200 -0.099 0.000 2.110 243 E HA -0.110 4.392 4.350 0.253 0.000 0.193 243 E C 2.070 178.566 176.600 -0.172 0.000 0.988 243 E CA 0.840 57.031 56.400 -0.350 0.000 0.804 243 E CB 0.086 29.211 29.700 -0.958 0.000 0.745 243 E HN 0.186 nan 8.360 nan 0.000 0.458 244 S N 0.267 116.028 115.700 0.102 0.000 2.356 244 S HA -0.116 4.506 4.470 0.253 0.000 0.223 244 S C 2.239 176.897 174.600 0.095 0.000 1.032 244 S CA 1.106 59.439 58.200 0.221 0.000 1.005 244 S CB -0.214 63.133 63.200 0.245 0.000 0.867 244 S HN 0.072 nan 8.310 nan 0.000 0.449 245 V N 2.077 122.024 119.914 0.055 0.000 2.343 245 V HA -0.176 4.095 4.120 0.253 0.000 0.247 245 V C 2.132 178.233 176.094 0.011 0.000 1.051 245 V CA 1.614 63.930 62.300 0.026 0.000 1.036 245 V CB -0.564 31.277 31.823 0.031 0.000 0.654 245 V HN 0.430 nan 8.190 nan 0.000 0.451 246 K N 0.255 120.650 120.400 -0.008 0.000 2.362 246 K HA -0.045 4.427 4.320 0.253 0.000 0.200 246 K C 2.000 178.590 176.600 -0.016 0.000 1.046 246 K CA 1.063 57.335 56.287 -0.025 0.000 0.952 246 K CB -0.329 32.136 32.500 -0.058 0.000 0.753 246 K HN 0.576 nan 8.250 nan 0.000 0.466 247 G N -0.334 108.472 108.800 0.010 0.000 2.683 247 G HA2 0.092 4.203 3.960 0.253 0.000 0.213 247 G HA3 0.092 4.203 3.960 0.253 0.000 0.213 247 G C 0.871 175.804 174.900 0.054 0.000 1.142 247 G CA 0.562 45.691 45.100 0.048 0.000 0.793 247 G HN 0.404 nan 8.290 nan 0.000 0.534 248 G N -0.505 108.321 108.800 0.044 0.000 2.370 248 G HA2 -0.150 3.962 3.960 0.253 0.000 0.174 248 G HA3 -0.150 3.962 3.960 0.253 0.000 0.174 248 G C 0.171 175.092 174.900 0.036 0.000 1.002 248 G CA -0.372 44.758 45.100 0.050 0.000 0.730 248 G HN 0.157 nan 8.290 nan 0.000 0.497 249 I N 1.714 122.299 120.570 0.024 0.000 2.618 249 I HA 0.217 4.539 4.170 0.253 0.000 0.284 249 I C 0.979 177.058 176.117 -0.063 0.000 1.146 249 I CA 0.622 61.916 61.300 -0.010 0.000 1.425 249 I CB 0.702 38.710 38.000 0.013 0.000 1.383 249 I HN 0.248 nan 8.210 nan 0.000 0.562 250 N N 3.805 122.428 118.700 -0.128 0.000 2.297 250 N HA 0.095 4.987 4.740 0.253 0.000 0.208 250 N C 0.078 175.401 175.510 -0.312 0.000 1.176 250 N CA -0.124 52.797 53.050 -0.215 0.000 0.882 250 N CB 0.834 39.190 38.487 -0.219 0.000 1.134 250 N HN 0.456 nan 8.380 nan 0.000 0.489 251 K N 1.713 121.906 120.400 -0.346 0.000 2.413 251 K HA 0.449 4.921 4.320 0.253 0.000 0.257 251 K C -1.569 174.820 176.600 -0.352 0.000 0.946 251 K CA -0.433 55.563 56.287 -0.484 0.000 0.823 251 K CB 1.622 33.678 32.500 -0.739 0.000 1.109 251 K HN -0.248 nan 8.250 nan 0.000 0.427 252 V N 4.186 123.893 119.914 -0.345 0.000 2.326 252 V HA 0.209 4.481 4.120 0.253 0.000 0.281 252 V C -0.648 175.257 176.094 -0.315 0.000 1.015 252 V CA -1.206 60.944 62.300 -0.250 0.000 0.823 252 V CB 0.944 32.671 31.823 -0.159 0.000 1.009 252 V HN 0.733 nan 8.190 nan 0.000 0.436 253 N N 3.238 121.770 118.700 -0.280 0.000 2.438 253 N HA 0.281 5.173 4.740 0.253 0.000 0.267 253 N C 0.038 175.461 175.510 -0.144 0.000 1.222 253 N CA 0.325 53.218 53.050 -0.261 0.000 0.930 253 N CB 0.684 38.981 38.487 -0.317 0.000 1.083 253 N HN 0.701 nan 8.380 nan 0.000 0.476 254 T N 0.635 115.102 114.554 -0.145 0.000 2.841 254 T HA 0.315 4.817 4.350 0.253 0.000 0.285 254 T C 0.326 175.074 174.700 0.080 0.000 0.991 254 T CA -0.596 61.504 62.100 0.001 0.000 0.966 254 T CB 2.228 71.141 68.868 0.076 0.000 0.962 254 T HN 0.407 nan 8.240 nan 0.000 0.438 255 D N 1.354 121.796 120.400 0.069 0.000 2.315 255 D HA 0.016 4.808 4.640 0.253 0.000 0.272 255 D C 1.870 178.189 176.300 0.033 0.000 1.238 255 D CA 0.377 54.410 54.000 0.054 0.000 1.160 255 D CB 0.159 40.963 40.800 0.007 0.000 1.780 255 D HN 0.418 nan 8.370 nan 0.000 0.484 256 T N 1.318 115.878 114.554 0.010 0.000 2.684 256 T HA -0.134 4.367 4.350 0.253 0.000 0.267 256 T C 1.083 175.774 174.700 -0.015 0.000 1.036 256 T CA 1.721 63.805 62.100 -0.026 0.000 1.148 256 T CB -0.356 68.477 68.868 -0.058 0.000 0.863 256 T HN 0.145 nan 8.240 nan 0.000 0.436 257 D N 0.873 121.288 120.400 0.025 0.000 2.133 257 D HA -0.067 4.724 4.640 0.253 0.000 0.195 257 D C 2.016 178.358 176.300 0.069 0.000 0.997 257 D CA 0.814 54.844 54.000 0.049 0.000 0.840 257 D CB -0.359 40.501 40.800 0.100 0.000 0.947 257 D HN 0.210 nan 8.370 nan 0.000 0.452 258 L N 0.763 122.037 121.223 0.085 0.000 2.027 258 L HA -0.084 4.408 4.340 0.253 0.000 0.206 258 L C 2.473 179.406 176.870 0.106 0.000 1.074 258 L CA 1.398 56.294 54.840 0.095 0.000 0.745 258 L CB -0.628 41.483 42.059 0.087 0.000 0.898 258 L HN -0.047 nan 8.230 nan 0.000 0.433 259 R N -0.342 120.190 120.500 0.054 0.000 2.097 259 R HA -0.172 4.320 4.340 0.253 0.000 0.236 259 R C 2.306 178.681 176.300 0.124 0.000 1.135 259 R CA 1.772 57.907 56.100 0.057 0.000 0.934 259 R CB -0.726 29.571 30.300 -0.006 0.000 0.846 259 R HN 0.295 nan 8.270 nan 0.000 0.431 260 I N 0.761 121.346 120.570 0.025 0.000 2.127 260 I HA -0.291 4.031 4.170 0.253 0.000 0.241 260 I C 2.704 178.907 176.117 0.143 0.000 1.075 260 I CA 1.446 62.722 61.300 -0.040 0.000 1.334 260 I CB -0.572 37.301 38.000 -0.211 0.000 1.040 260 I HN 0.243 nan 8.210 nan 0.000 0.405 261 A N 0.391 123.293 122.820 0.137 0.000 1.940 261 A HA -0.255 4.217 4.320 0.253 0.000 0.219 261 A C 2.229 179.934 177.584 0.201 0.000 1.176 261 A CA 1.519 53.651 52.037 0.158 0.000 0.631 261 A CB -0.909 18.166 19.000 0.125 0.000 0.814 261 A HN 0.457 nan 8.150 nan 0.000 0.446 262 F N 0.491 120.502 119.950 0.102 0.000 2.074 262 F HA -0.096 4.583 4.527 0.254 0.000 0.293 262 F C 1.964 177.868 175.800 0.174 0.000 1.116 262 F CA 1.538 59.610 58.000 0.121 0.000 1.212 262 F CB -0.022 39.032 39.000 0.090 0.000 0.998 262 F HN 0.113 nan 8.300 nan 0.000 0.471 263 I N 0.890 121.729 120.570 0.448 0.000 2.454 263 I HA -0.216 4.106 4.170 0.253 0.000 0.254 263 I C 2.670 178.943 176.117 0.261 0.000 1.156 263 I CA 1.262 62.789 61.300 0.377 0.000 1.433 263 I CB -2.240 36.009 38.000 0.416 0.000 1.082 263 I HN 0.257 nan 8.210 nan 0.000 0.432 264 A N 0.729 123.725 122.820 0.294 0.000 1.908 264 A HA -0.184 4.288 4.320 0.253 0.000 0.218 264 A C 2.170 179.786 177.584 0.053 0.000 1.181 264 A CA 1.448 53.598 52.037 0.187 0.000 0.627 264 A CB -0.383 18.769 19.000 0.253 0.000 0.818 264 A HN 0.358 nan 8.150 nan 0.000 0.445 265 E N -0.214 119.999 120.200 0.022 0.000 2.208 265 E HA -0.064 4.438 4.350 0.253 0.000 0.193 265 E C 2.176 178.759 176.600 -0.028 0.000 0.988 265 E CA 1.051 57.427 56.400 -0.041 0.000 0.828 265 E CB -0.485 29.155 29.700 -0.100 0.000 0.763 265 E HN 0.423 nan 8.360 nan 0.000 0.478 266 V N 1.441 121.370 119.914 0.026 0.000 2.307 266 V HA -0.229 4.042 4.120 0.253 0.000 0.245 266 V C 2.378 178.579 176.094 0.178 0.000 1.045 266 V CA 1.700 64.099 62.300 0.165 0.000 1.024 266 V CB -0.420 31.545 31.823 0.237 0.000 0.651 266 V HN 0.176 nan 8.190 nan 0.000 0.449 267 R N 0.090 120.645 120.500 0.093 0.000 2.081 267 R HA -0.187 4.305 4.340 0.253 0.000 0.235 267 R C 2.412 178.720 176.300 0.013 0.000 1.131 267 R CA 1.646 57.770 56.100 0.040 0.000 0.960 267 R CB -0.389 29.872 30.300 -0.064 0.000 0.856 267 R HN 0.465 nan 8.270 nan 0.000 0.436 268 K N 0.898 121.288 120.400 -0.018 0.000 2.001 268 K HA -0.167 4.304 4.320 0.253 0.000 0.214 268 K C 1.964 178.523 176.600 -0.069 0.000 1.050 268 K CA 1.834 58.093 56.287 -0.046 0.000 0.934 268 K CB -0.105 32.361 32.500 -0.055 0.000 0.718 268 K HN -0.006 nan 8.250 nan 0.000 0.443 269 V N 1.299 121.143 119.914 -0.117 0.000 2.392 269 V HA -0.273 3.999 4.120 0.253 0.000 0.249 269 V C 2.433 178.420 176.094 -0.179 0.000 1.059 269 V CA 2.007 64.135 62.300 -0.288 0.000 1.051 269 V CB -0.822 30.591 31.823 -0.684 0.000 0.658 269 V HN 0.524 nan 8.190 nan 0.000 0.455 270 A N 0.429 123.298 122.820 0.082 0.000 1.930 270 A HA -0.189 4.283 4.320 0.253 0.000 0.217 270 A C 2.067 179.692 177.584 0.068 0.000 1.175 270 A CA 1.936 54.092 52.037 0.197 0.000 0.627 270 A CB -0.495 18.646 19.000 0.234 0.000 0.815 270 A HN 0.620 nan 8.150 nan 0.000 0.443 271 N N -0.086 118.624 118.700 0.017 0.000 2.251 271 N HA -0.071 4.820 4.740 0.253 0.000 0.181 271 N C 1.567 177.063 175.510 -0.023 0.000 1.019 271 N CA 1.169 54.217 53.050 -0.003 0.000 0.862 271 N CB -0.399 38.079 38.487 -0.015 0.000 0.992 271 N HN 0.473 nan 8.380 nan 0.000 0.429 272 E N 0.710 120.879 120.200 -0.051 0.000 2.023 272 E HA -0.116 4.385 4.350 0.253 0.000 0.196 272 E C -0.017 176.543 176.600 -0.066 0.000 1.003 272 E CA 1.060 57.420 56.400 -0.066 0.000 0.809 272 E CB -0.201 29.441 29.700 -0.097 0.000 0.755 272 E HN 0.241 nan 8.360 nan 0.000 0.449 273 D N -0.184 120.163 120.400 -0.089 0.000 2.462 273 D HA 0.133 4.925 4.640 0.253 0.000 0.245 273 D C 0.046 176.329 176.300 -0.028 0.000 1.122 273 D CA -0.214 53.740 54.000 -0.077 0.000 0.864 273 D CB 0.853 41.574 40.800 -0.133 0.000 1.098 273 D HN -0.171 nan 8.370 nan 0.000 0.541 274 K N 0.728 121.134 120.400 0.010 0.000 2.459 274 K HA -0.001 4.471 4.320 0.253 0.000 0.193 274 K C 1.356 178.010 176.600 0.090 0.000 1.030 274 K CA 0.343 56.665 56.287 0.058 0.000 1.026 274 K CB 0.323 32.851 32.500 0.046 0.000 0.809 274 K HN 0.276 nan 8.250 nan 0.000 0.504 275 S N -0.190 115.545 115.700 0.058 0.000 2.540 275 S HA 0.031 4.652 4.470 0.253 0.000 0.218 275 S C 0.509 175.126 174.600 0.028 0.000 0.977 275 S CA -0.455 57.800 58.200 0.091 0.000 0.918 275 S CB 0.148 63.377 63.200 0.048 0.000 0.806 275 S HN 0.058 nan 8.310 nan 0.000 0.496 276 Q N 1.551 121.350 119.800 -0.002 0.000 2.295 276 Q HA 0.457 4.948 4.340 0.253 0.000 0.259 276 Q C -0.367 175.758 176.000 0.208 0.000 0.976 276 Q CA -0.405 55.334 55.803 -0.107 0.000 0.923 276 Q CB 0.354 28.953 28.738 -0.232 0.000 1.185 276 Q HN 0.562 nan 8.270 nan 0.000 0.410 277 F N 0.170 120.254 119.950 0.224 0.000 2.859 277 F HA 0.426 5.105 4.527 0.253 0.000 0.324 277 F C -0.347 175.559 175.800 0.176 0.000 1.158 277 F CA -1.156 56.975 58.000 0.217 0.000 1.147 277 F CB 0.115 39.167 39.000 0.088 0.000 1.137 277 F HN 0.363 nan 8.300 nan 0.000 0.516 278 D N 1.902 122.382 120.400 0.133 0.000 2.339 278 D HA 0.184 4.976 4.640 0.253 0.000 0.241 278 D C 1.070 177.494 176.300 0.206 0.000 1.183 278 D CA -0.007 54.070 54.000 0.128 0.000 0.859 278 D CB 1.071 41.856 40.800 -0.025 0.000 1.067 278 D HN 0.139 nan 8.370 nan 0.000 0.484 279 L N 4.002 125.314 121.223 0.149 0.000 2.081 279 L HA -0.163 4.328 4.340 0.253 0.000 0.212 279 L C 2.384 179.236 176.870 -0.029 0.000 1.080 279 L CA 1.516 56.350 54.840 -0.010 0.000 0.754 279 L CB -0.436 41.746 42.059 0.205 0.000 0.893 279 L HN 0.424 nan 8.230 nan 0.000 0.433 280 R N -0.802 119.770 120.500 0.119 0.000 2.148 280 R HA -0.093 4.399 4.340 0.253 0.000 0.227 280 R C 1.967 178.290 176.300 0.039 0.000 1.103 280 R CA 0.618 56.800 56.100 0.137 0.000 0.983 280 R CB -0.183 30.192 30.300 0.126 0.000 0.874 280 R HN 0.188 nan 8.270 nan 0.000 0.451 281 K N -0.244 120.136 120.400 -0.033 0.000 2.296 281 K HA -0.020 4.452 4.320 0.253 0.000 0.200 281 K C 1.577 177.998 176.600 -0.297 0.000 1.048 281 K CA 1.092 57.278 56.287 -0.168 0.000 0.966 281 K CB 0.031 32.380 32.500 -0.253 0.000 0.754 281 K HN 0.175 nan 8.250 nan 0.000 0.466 282 F N -0.755 118.993 119.950 -0.336 0.000 2.262 282 F HA -0.003 4.676 4.527 0.252 0.000 0.292 282 F C 1.632 177.227 175.800 -0.343 0.000 1.081 282 F CA 0.673 58.408 58.000 -0.443 0.000 1.355 282 F CB -0.093 38.449 39.000 -0.764 0.000 1.069 282 F HN -0.126 nan 8.300 nan 0.000 0.506 283 F N -0.994 119.039 119.950 0.139 0.000 2.698 283 F HA 0.082 4.762 4.527 0.254 0.000 0.295 283 F C 2.329 178.125 175.800 -0.007 0.000 1.124 283 F CA 0.060 58.077 58.000 0.028 0.000 1.426 283 F CB -1.396 37.739 39.000 0.224 0.000 1.120 283 F HN -0.216 nan 8.300 nan 0.000 0.583 284 S N 1.128 116.919 115.700 0.152 0.000 2.348 284 S HA -0.114 4.508 4.470 0.253 0.000 0.221 284 S C -0.348 174.265 174.600 0.022 0.000 1.033 284 S CA 1.610 59.862 58.200 0.087 0.000 1.010 284 S CB -1.192 62.039 63.200 0.052 0.000 0.891 284 S HN 0.214 nan 8.310 nan 0.000 0.442 285 P HA 0.098 nan 4.420 nan 0.000 0.219 285 P C 1.292 178.541 177.300 -0.085 0.000 1.150 285 P CA 1.113 64.179 63.100 -0.057 0.000 0.814 285 P CB -0.105 31.542 31.700 -0.087 0.000 0.787 286 A N -0.151 122.562 122.820 -0.177 0.000 1.933 286 A HA -0.240 4.232 4.320 0.253 0.000 0.218 286 A C 2.246 179.733 177.584 -0.162 0.000 1.175 286 A CA 1.465 53.242 52.037 -0.435 0.000 0.628 286 A CB -1.195 17.057 19.000 -1.247 0.000 0.814 286 A HN 0.180 nan 8.150 nan 0.000 0.444 287 Q N -1.128 118.683 119.800 0.019 0.000 2.046 287 Q HA -0.146 4.345 4.340 0.253 0.000 0.200 287 Q C 2.132 178.173 176.000 0.068 0.000 0.975 287 Q CA 1.400 57.287 55.803 0.141 0.000 0.836 287 Q CB -0.371 28.437 28.738 0.117 0.000 0.896 287 Q HN 0.572 nan 8.270 nan 0.000 0.428 288 L N 1.006 122.247 121.223 0.030 0.000 2.013 288 L HA -0.202 4.290 4.340 0.253 0.000 0.212 288 L C 2.215 179.094 176.870 0.015 0.000 1.073 288 L CA 2.294 57.143 54.840 0.014 0.000 0.753 288 L CB -0.894 41.167 42.059 0.003 0.000 0.890 288 L HN 0.151 nan 8.230 nan 0.000 0.432 289 A N -0.703 122.127 122.820 0.017 0.000 1.908 289 A HA -0.229 4.242 4.320 0.253 0.000 0.218 289 A C 2.388 180.004 177.584 0.053 0.000 1.181 289 A CA 2.084 54.140 52.037 0.031 0.000 0.627 289 A CB -1.044 17.975 19.000 0.031 0.000 0.818 289 A HN 0.572 nan 8.150 nan 0.000 0.445 290 L N -0.712 120.564 121.223 0.088 0.000 2.056 290 L HA -0.164 4.328 4.340 0.253 0.000 0.207 290 L C 2.525 179.396 176.870 0.002 0.000 1.078 290 L CA 2.179 57.075 54.840 0.093 0.000 0.749 290 L CB -0.284 41.889 42.059 0.190 0.000 0.901 290 L HN 0.458 nan 8.230 nan 0.000 0.433 291 K N -0.263 120.131 120.400 -0.011 0.000 2.057 291 K HA -0.205 4.267 4.320 0.253 0.000 0.207 291 K C 1.825 178.382 176.600 -0.073 0.000 1.049 291 K CA 1.740 57.988 56.287 -0.066 0.000 0.931 291 K CB -0.044 32.430 32.500 -0.044 0.000 0.714 291 K HN 0.393 nan 8.250 nan 0.000 0.440 292 N N 0.503 119.183 118.700 -0.034 0.000 2.166 292 N HA -0.128 4.763 4.740 0.253 0.000 0.186 292 N C 1.801 177.295 175.510 -0.027 0.000 1.019 292 N CA 0.950 53.983 53.050 -0.028 0.000 0.856 292 N CB -0.260 38.223 38.487 -0.006 0.000 0.993 292 N HN 0.009 nan 8.380 nan 0.000 0.426 293 V N 0.767 120.674 119.914 -0.011 0.000 2.295 293 V HA -0.163 4.109 4.120 0.253 0.000 0.246 293 V C 2.407 178.486 176.094 -0.025 0.000 1.049 293 V CA 1.178 63.485 62.300 0.012 0.000 1.024 293 V CB -0.462 31.390 31.823 0.048 0.000 0.648 293 V HN 0.059 nan 8.190 nan 0.000 0.447 294 V N -0.334 119.502 119.914 -0.129 0.000 2.358 294 V HA -0.252 4.020 4.120 0.253 0.000 0.246 294 V C 2.406 178.389 176.094 -0.184 0.000 1.047 294 V CA 1.923 64.039 62.300 -0.306 0.000 1.035 294 V CB -0.735 30.699 31.823 -0.648 0.000 0.658 294 V HN 0.532 nan 8.190 nan 0.000 0.452 295 K N -0.274 120.041 120.400 -0.141 0.000 2.032 295 K HA -0.182 4.290 4.320 0.253 0.000 0.209 295 K C 2.232 178.793 176.600 -0.065 0.000 1.048 295 K CA 1.462 57.691 56.287 -0.096 0.000 0.927 295 K CB -0.206 32.246 32.500 -0.079 0.000 0.712 295 K HN 0.401 nan 8.250 nan 0.000 0.441 296 E N 0.590 120.752 120.200 -0.063 0.000 2.106 296 E HA -0.172 4.330 4.350 0.253 0.000 0.192 296 E C 2.049 178.593 176.600 -0.094 0.000 0.984 296 E CA 0.964 57.312 56.400 -0.087 0.000 0.806 296 E CB -0.061 29.582 29.700 -0.096 0.000 0.750 296 E HN 0.091 nan 8.360 nan 0.000 0.458 297 R N 0.663 121.148 120.500 -0.025 0.000 2.092 297 R HA 0.031 4.523 4.340 0.253 0.000 0.231 297 R C 2.293 178.635 176.300 0.069 0.000 1.119 297 R CA 1.147 57.272 56.100 0.042 0.000 0.970 297 R CB -0.378 30.044 30.300 0.203 0.000 0.864 297 R HN 0.139 nan 8.270 nan 0.000 0.440 298 M N -0.090 119.560 119.600 0.082 0.000 2.117 298 M HA -0.176 4.456 4.480 0.253 0.000 0.262 298 M C 1.842 178.148 176.300 0.009 0.000 1.065 298 M CA 1.954 57.299 55.300 0.075 0.000 1.114 298 M CB -0.159 32.465 32.600 0.041 0.000 1.361 298 M HN 0.019 nan 8.290 nan 0.000 0.408 299 K N 0.256 120.639 120.400 -0.029 0.000 2.155 299 K HA -0.035 4.437 4.320 0.253 0.000 0.203 299 K C 1.890 178.456 176.600 -0.057 0.000 1.052 299 K CA 0.841 57.097 56.287 -0.051 0.000 0.948 299 K CB -0.181 32.280 32.500 -0.064 0.000 0.728 299 K HN 0.290 nan 8.250 nan 0.000 0.448 300 L N 1.073 122.250 121.223 -0.076 0.000 2.005 300 L HA -0.147 4.345 4.340 0.253 0.000 0.207 300 L C 1.940 178.797 176.870 -0.022 0.000 1.072 300 L CA 1.371 56.158 54.840 -0.088 0.000 0.744 300 L CB -0.075 41.883 42.059 -0.167 0.000 0.895 300 L HN 0.160 nan 8.230 nan 0.000 0.433 301 L N -0.358 120.871 121.223 0.009 0.000 2.291 301 L HA 0.040 4.532 4.340 0.253 0.000 0.214 301 L C 1.407 178.319 176.870 0.069 0.000 1.120 301 L CA 0.726 55.593 54.840 0.044 0.000 0.799 301 L CB -0.642 41.447 42.059 0.050 0.000 0.925 301 L HN 0.611 nan 8.230 nan 0.000 0.446 302 G N -0.130 108.687 108.800 0.029 0.000 2.140 302 G HA2 -0.258 3.853 3.960 0.253 0.000 0.211 302 G HA3 -0.258 3.853 3.960 0.253 0.000 0.211 302 G C 0.806 175.643 174.900 -0.106 0.000 1.013 302 G CA 0.450 45.540 45.100 -0.017 0.000 0.705 302 G HN 0.420 nan 8.290 nan 0.000 0.508 303 S N -1.257 114.422 115.700 -0.035 0.000 2.548 303 S HA 0.655 5.277 4.470 0.253 0.000 0.215 303 S C 1.399 175.926 174.600 -0.122 0.000 0.976 303 S CA 1.195 59.348 58.200 -0.079 0.000 0.908 303 S CB 0.540 63.808 63.200 0.114 0.000 0.781 303 S HN 1.924 nan 8.310 nan 0.000 0.519 304 A N 2.287 125.049 122.820 -0.097 0.000 2.477 304 A HA 0.452 4.924 4.320 0.253 0.000 0.246 304 A C 0.780 178.298 177.584 -0.110 0.000 1.078 304 A CA -0.206 51.781 52.037 -0.083 0.000 0.770 304 A CB -0.358 18.604 19.000 -0.064 0.000 1.011 304 A HN 0.491 nan 8.150 nan 0.000 0.494 305 N N 0.112 118.764 118.700 -0.080 0.000 2.782 305 N HA -0.118 4.774 4.740 0.253 0.000 0.251 305 N C 0.200 175.652 175.510 -0.097 0.000 1.101 305 N CA 1.208 54.215 53.050 -0.072 0.000 0.764 305 N CB -0.495 37.951 38.487 -0.069 0.000 1.122 305 N HN 0.737 nan 8.380 nan 0.000 0.561 306 K N 0.374 120.700 120.400 -0.123 0.000 2.404 306 K HA 0.248 4.719 4.320 0.253 0.000 0.194 306 K C 1.391 177.965 176.600 -0.044 0.000 1.023 306 K CA 0.178 56.381 56.287 -0.141 0.000 1.094 306 K CB 0.497 32.840 32.500 -0.262 0.000 0.841 306 K HN 0.644 nan 8.250 nan 0.000 0.523 307 I N 0.000 120.559 120.570 -0.018 0.000 2.984 307 I HA 0.000 4.322 4.170 0.253 0.000 0.288 307 I CA 0.000 61.312 61.300 0.021 0.000 1.566 307 I CB 0.000 38.018 38.000 0.029 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494